Gaussian 16 GINC-CIBELES24 LAMSABHI Optimization acidity/ CONF8 gas EM64L-G16RevC.01 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5834,-.9459,.564;-1.4249,-1.264,-.5145;-1.1331,.1836,1.2464;-.6143,-2.0262,1.4825;.74,-.6841,.0681;1.418,-.6088,.7785;-.1378,-.4998,3.9937;-.0312,2.2344,-.9799;-1.1112,.5572,-3.2915;1.0943,2.349,1.8624;1.2111,2.4422,.8996;.6402,.6553,-3.6036;.9277,-.2243,-3.2929;.2424,1.9068,1.921;.9048,1.2556,-2.8913;.9176,1.9846,-.9572;.9004,1.0517,-.6746;.4212,-1.2773,3.9334;.07,-1.7319,3.1523;-2.0212,.4706,-2.9312;-1.953,-.2484,-2.2948;1.1798,-1.8267,-2.3883;1.1659,-1.4841,-1.4713;.333,-2.2717,-2.4597;-1.8324,2.3259,-.9171;-2.0186,1.7587,-1.6968;-1.9523,1.7354,-.1672;2.4202,-.1462,2.1494;1.93,-.5559,2.8791;2.1329,.7848,2.1513; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228405/Gau-4168.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228405/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF8 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 11 19 19 19 16 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 19 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 29 21 26 23 24 26 27 29 30 1.4045 1.4296 1.4183 1.4373 1.8285 0.9849 1.8948 1.7863 1.7601 0.9595 0.9813 1.8046 1.7816 0.9826 0.9743 0.9616 1.8997 1.9347 0.9761 0.9684 1.8573 0.9749 0.9696 1.977 0.9626 1.7841 0.9791 0.9593 0.9819 0.962 0.9699 0.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 10 9 9 13 8 8 11 7 7 19 4 9 9 21 13 13 23 8 8 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 29 30 3 4 5 4 5 5 19 6 17 23 17 23 23 14 30 30 16 13 15 15 11 17 17 19 29 29 18 21 26 26 23 24 24 26 27 27 29 30 30 28 28 108.3646 108.1619 109.1428 106.5207 112.0151 112.4765 117.4267 113.5026 112.3364 115.8018 98.8803 119.4607 92.9991 102.1482 99.4105 95.5332 155.1682 100.609 100.0111 104.1185 96.2413 103.4893 87.177 102.6812 100.5068 91.0228 161.2174 104.0422 100.8836 94.6918 98.7586 104.1324 102.6732 97.6071 96.9146 103.9307 100.7843 94.8583 104.6632 160.2454 161.3899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 16 12 12 5 5 20 5 16 12 12 5 5 20 6 8 9 13 17 23 26 6 8 9 13 17 23 26 28 25 20 22 16 22 25 28 25 20 22 16 22 25 11 1 1 3 9 9 1 11 1 1 3 9 9 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.6086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.8863 168.6052 166.9974 182.6278 166.1811 166.5491 173.413 182.1155 177.675 176.3514 173.0684 185.0648 173.7234 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 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 6 6 17 17 1 1 17 17 23 23 13 13 15 15 9 9 15 15 11 11 17 17 14 30 11 14 10 10 7 29 7 19 9 9 21 21 6 30 6 29 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 10 10 10 10 11 11 18 18 18 18 20 20 20 20 28 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 19 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 11 11 30 30 16 16 19 19 29 29 25 25 25 25 29 29 30 30 19 19 19 6 17 23 6 17 23 6 17 23 18 8 11 8 11 8 11 13 24 13 24 13 24 29 30 29 30 29 30 21 26 21 26 23 24 23 24 26 27 26 27 16 16 28 28 8 17 4 4 28 28 8 27 8 27 18 18 10 10 -166.0313 -49.7256 73.3572 -169.9056 78.9533 -26.2038 70.0888 -41.0523 -146.2094 -49.8601 -161.0012 93.8417 12.145 -11.8449 83.3038 -130.8431 -35.6945 108.2929 -156.5584 101.1965 -3.4473 -115.0031 140.3531 -13.5136 -118.1574 21.1636 -83.8366 136.5638 31.5636 -126.8251 128.1747 19.0519 114.8269 -86.4586 9.3164 -80.4515 23.7354 20.4153 124.6022 -157.9014 -53.4925 -70.1544 34.2544 -23.7943 74.0021 -71.3147 32.0039 66.364 -36.9064 40.7195 -60.2892 -58.7739 44.3241 -19.2451 -116.3147 85.0839 -11.9857 -28.7072 69.2803 22.5569 -79.9378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1077.4542064796 30 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= 388 RedAO= T EigKep= 1.33D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 30 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00270 0.00326 0.00446 0.00532 0.00589 0.00667 0.00832 0.00968 0.01204 0.01334 0.01487 0.01782 0.01993 0.02221 0.02264 0.02788 0.03049 0.03190 0.03439 0.03716 0.04129 0.04310 0.04445 0.05071 0.05160 0.05307 0.05544 0.05659 0.05894 0.06001 0.06102 0.06287 0.06533 0.06582 0.06853 0.06891 0.07190 0.07336 0.07553 0.07719 0.08137 0.08335 0.08527 0.08832 0.08908 0.09059 0.09493 0.09678 0.10023 0.10270 0.11451 0.11700 0.12597 0.13322 0.15244 0.16538 0.19524 0.20022 0.20196 0.21399 0.26222 0.38487 0.38662 0.42637 0.42993 0.45960 0.47176 0.48829 0.49318 0.50509 0.50905 0.51342 0.51811 0.52093 0.52669 0.52832 0.54431 0.54949 0.55189 0.55497 0.55809 0.59209 0.76504 -2.95022546e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.67310 2.74713 2.69501 2.71249 3.37729 1.85881 3.52617 3.35104 3.42052 1.81842 1.85717 3.45386 3.47914 1.85561 1.84379 1.83121 3.57747 3.74857 1.84637 1.84089 3.57401 1.85036 1.84315 3.69345 1.83035 3.46587 1.85873 1.81861 1.85529 1.82893 1.83927 1.84725 1.88508 1.90375 1.90927 1.85457 1.94210 1.96662 2.05456 1.96157 1.92707 1.99009 1.78882 2.12319 1.61602 1.78154 1.80839 1.66002 2.61751 1.72494 1.75004 1.81433 1.62470 1.80806 1.48875 1.81385 1.88626 1.60676 2.91051 1.81695 1.78046 1.62828 1.73216 1.91606 1.80326 1.70637 1.68706 1.81651 1.80107 1.62949 1.81694 2.76513 2.76421 2.91395 2.89252 2.91726 2.86573 3.17663 2.93967 2.86013 3.01054 3.16338 3.08939 3.05304 3.02939 3.17006 2.98494 -2.82167 -0.79350 1.33765 -2.93020 1.36748 -0.42380 1.27152 -0.71399 -2.50527 -0.80946 -2.79497 1.69694 -0.29701 -0.16057 1.43883 -2.23555 -0.63615 1.88732 -2.79647 1.75674 -0.17952 -2.04349 2.30344 -0.20076 -2.13701 0.36135 -1.45571 2.35131 0.53425 -2.20120 2.26493 0.40148 2.04726 -1.43116 0.21463 -1.37881 0.46551 0.37387 2.21819 -2.75888 -0.93580 -1.26773 0.55535 -0.39789 1.31898 -1.37694 0.43392 1.20884 -0.59583 1.31852 -0.58729 -1.16763 0.67145 -0.34503 -2.02958 1.47151 -0.21303 -0.51354 1.17857 0.45019 -1.37381 -0.00005 -0.00000 0.00002 0.00010 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00005 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00031 -0.00005 -0.00009 0.00047 -0.00002 0.00003 -0.00010 -0.00002 -0.00095 0.00001 0.00002 -0.00017 -0.00060 0.00007 0.00004 -0.00000 -0.00075 -0.00076 -0.00003 -0.00000 -0.00027 0.00003 0.00002 -0.00045 0.00003 -0.00056 0.00005 0.00001 0.00001 0.00004 0.00002 0.00001 0.00014 0.00023 -0.00003 0.00009 -0.00020 -0.00021 0.00020 -0.00004 0.00039 -0.00045 0.00025 0.00019 -0.00015 -0.00012 -0.00050 0.00016 0.00060 -0.00003 -0.00002 0.00008 0.00058 -0.00015 0.00019 -0.00001 0.00046 0.00015 -0.00056 0.00005 0.00003 -0.00021 0.00033 0.00028 -0.00005 -0.00002 0.00048 -0.00002 0.00020 0.00010 -0.00000 -0.00004 0.00002 -0.00014 -0.00004 0.00041 -0.00074 0.00039 0.00022 0.00021 0.00005 -0.00028 -0.00006 -0.00009 -0.00078 -0.00034 0.00009 0.00026 0.00059 0.00027 0.00044 -0.00008 0.00011 0.00041 -0.00011 0.00008 0.00057 0.00005 0.00025 -0.00180 -0.00028 0.00033 -0.00038 0.00022 -0.00066 -0.00006 0.00035 -0.00005 -0.00014 -0.00053 0.00005 -0.00035 -0.00046 -0.00047 0.00006 0.00004 0.00006 0.00005 0.00025 0.00009 0.00014 -0.00002 0.00026 0.00028 0.00017 0.00020 0.00029 0.00034 0.00050 0.00054 0.00089 0.00090 -0.00022 -0.00038 -0.00163 -0.00144 0.00160 0.00108 0.00044 0.00054 0.00045 -0.00005 0.00047 -0.00003 -0.00026 -0.00010 0.00061 0.00038 0.00007 -0.00003 0.00007 -0.00006 0.00020 0.00004 0.00010 -0.00028 -0.00019 -0.00000 0.00002 -0.00010 -0.00012 0.00002 0.00002 0.00002 0.00012 -0.00032 0.00005 0.00000 -0.00033 -0.00002 -0.00001 0.00027 0.00000 -0.00007 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00014 0.00004 -0.00000 0.00004 0.00006 -0.00012 -0.00006 0.00008 -0.00001 0.00007 0.00003 -0.00007 -0.00000 -0.00012 -0.00002 0.00012 -0.00020 -0.00005 -0.00000 -0.00007 0.00006 -0.00005 -0.00000 0.00009 0.00009 -0.00018 -0.00003 -0.00007 0.00025 -0.00012 0.00005 -0.00001 0.00001 -0.00007 -0.00004 0.00001 -0.00005 -0.00008 -0.00005 -0.00003 -0.00004 -0.00012 0.00010 0.00031 0.00009 0.00011 -0.00005 0.00011 0.00002 0.00026 0.00013 0.00004 0.00005 -0.00016 0.00013 0.00006 0.00014 0.00006 -0.00003 0.00001 0.00001 -0.00008 -0.00004 -0.00005 -0.00015 -0.00010 -0.00008 0.00002 -0.00008 0.00003 -0.00007 0.00001 -0.00009 0.00016 0.00011 0.00003 -0.00001 0.00009 0.00004 -0.00016 -0.00006 -0.00006 0.00004 -0.00014 -0.00004 -0.00035 -0.00008 -0.00032 -0.00005 0.00008 0.00007 0.00003 0.00002 0.00006 0.00001 0.00000 -0.00005 0.00024 0.00019 -0.00014 -0.00016 0.00001 -0.00006 0.00011 -0.00001 -0.00010 -0.00006 0.00007 0.00015 0.00007 0.00016 0.00025 0.00018 0.00004 0.00006 -0.00023 -0.00008 -0.00002 0.00041 0.00019 0.00006 -0.00001 -0.00030 -0.00115 0.00001 0.00003 -0.00026 -0.00072 0.00009 0.00006 0.00001 -0.00063 -0.00108 0.00002 0.00000 -0.00061 0.00001 0.00001 -0.00018 0.00003 -0.00064 0.00008 0.00003 0.00004 0.00004 0.00002 0.00004 0.00015 0.00009 0.00001 0.00009 -0.00017 -0.00015 0.00008 -0.00011 0.00047 -0.00047 0.00031 0.00022 -0.00022 -0.00012 -0.00062 0.00014 0.00072 -0.00022 -0.00006 0.00008 0.00051 -0.00009 0.00014 -0.00001 0.00055 0.00025 -0.00073 0.00001 -0.00003 0.00005 0.00020 0.00033 -0.00006 -0.00001 0.00040 -0.00006 0.00020 0.00005 -0.00009 -0.00009 -0.00001 -0.00019 -0.00016 0.00051 -0.00043 0.00047 0.00034 0.00016 0.00015 -0.00026 0.00020 0.00003 -0.00074 -0.00029 -0.00007 0.00039 0.00065 0.00041 0.00050 -0.00011 0.00012 0.00042 -0.00019 0.00004 0.00052 -0.00009 0.00014 -0.00187 -0.00025 0.00025 -0.00035 0.00015 -0.00065 -0.00015 0.00050 0.00006 -0.00011 -0.00054 0.00014 -0.00030 -0.00062 -0.00053 -0.00000 0.00009 -0.00007 0.00001 -0.00010 0.00001 -0.00017 -0.00006 0.00033 0.00035 0.00020 0.00022 0.00036 0.00034 0.00051 0.00049 0.00114 0.00109 -0.00035 -0.00054 -0.00162 -0.00150 0.00170 0.00107 0.00034 0.00048 0.00052 0.00010 0.00054 0.00013 -0.00001 0.00008 0.00065 0.00044 2.67286 2.74706 2.69499 2.71290 3.37747 1.85888 3.52616 3.35074 3.41937 1.81843 1.85721 3.45360 3.47842 1.85570 1.84385 1.83123 3.57684 3.74749 1.84639 1.84089 3.57340 1.85037 1.84316 3.69327 1.83038 3.46524 1.85881 1.81864 1.85533 1.82898 1.83929 1.84728 1.88523 1.90384 1.90928 1.85466 1.94193 1.96647 2.05463 1.96147 1.92754 1.98963 1.78914 2.12341 1.61580 1.78142 1.80776 1.66016 2.61823 1.72471 1.74998 1.81441 1.62521 1.80797 1.48889 1.81385 1.88681 1.60700 2.90977 1.81697 1.78043 1.62833 1.73236 1.91639 1.80320 1.70636 1.68747 1.81645 1.80127 1.62954 1.81686 2.76504 2.76420 2.91376 2.89236 2.91777 2.86530 3.17711 2.94000 2.86029 3.01070 3.16312 3.08959 3.05307 3.02865 3.16977 2.98488 -2.82128 -0.79285 1.33806 -2.92970 1.36737 -0.42367 1.27194 -0.71419 -2.50522 -0.80894 -2.79506 1.69709 -0.29888 -0.16082 1.43907 -2.23590 -0.63601 1.88667 -2.79662 1.75724 -0.17945 -2.04360 2.30290 -0.20062 -2.13731 0.36073 -1.45624 2.35131 0.53434 -2.20128 2.26494 0.40138 2.04728 -1.43133 0.21456 -1.37848 0.46586 0.37407 2.21841 -2.75853 -0.93546 -1.26722 0.55585 -0.39676 1.32007 -1.37729 0.43338 1.20722 -0.59733 1.32022 -0.58622 -1.16729 0.67193 -0.34452 -2.02948 1.47205 -0.21291 -0.51355 1.17865 0.45085 -1.37337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000015 0.001436 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.185681e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 19 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 29 21 26 23 24 26 27 29 30 1.4145 1.4537 1.4261 1.4354 1.7872 0.9836 1.866 1.7733 1.8101 0.9623 0.9828 1.8277 1.8411 0.9819 0.9757 0.969 1.8931 1.9837 0.9771 0.9742 1.8913 0.9792 0.9754 1.9545 0.9686 1.8341 0.9836 0.9624 0.9818 0.9678 0.9733 0.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 10 9 9 13 8 8 11 7 7 19 4 9 9 21 13 13 23 8 8 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 29 30 3 4 5 4 5 5 19 6 17 23 17 23 23 14 30 30 16 13 15 15 11 17 17 19 29 29 18 21 26 26 23 24 24 26 27 27 29 30 30 28 28 108.0074 109.0771 109.3932 106.2588 111.2742 112.6788 117.7174 112.3899 110.4128 114.0238 102.4921 121.65 92.5914 102.0749 103.6129 95.1122 149.9721 98.8315 100.27 103.9532 93.0885 103.594 85.2991 103.9262 108.0748 92.0604 166.7597 104.1037 102.013 93.2938 99.2452 109.7819 103.3192 97.7677 96.6617 104.0782 103.1939 93.3628 104.1031 158.43 158.3776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 16 12 12 5 5 20 5 16 12 12 5 5 6 8 9 13 17 23 26 6 8 9 13 17 23 28 25 20 22 16 22 25 28 25 20 22 16 22 11 1 1 3 9 9 1 11 1 1 3 9 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.729 167.1468 164.1943 182.0076 168.4306 163.8734 172.4913 181.2481 177.0089 174.9262 173.571 181.631 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 6 6 17 17 1 1 17 17 23 23 13 13 15 15 9 9 15 15 11 11 17 17 14 30 11 14 10 10 7 29 7 19 9 9 21 21 6 30 6 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 10 10 10 10 11 11 18 18 18 18 20 20 20 20 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 19 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 11 11 30 30 16 16 19 19 29 29 25 25 25 25 29 29 30 19 19 19 6 17 23 6 17 23 6 17 23 18 8 11 8 11 8 11 13 24 13 24 13 24 29 30 29 30 29 30 21 26 21 26 23 24 23 24 26 27 26 27 16 16 28 28 8 17 4 4 28 28 8 27 8 27 18 18 10 -161.6696 -45.4642 76.6418 -167.8878 78.3508 -24.2817 72.8526 -40.9088 -143.5412 -46.3785 -160.1399 97.2276 -17.0175 -9.2001 82.4388 -128.0878 -36.4489 108.1353 -160.2258 100.6536 -10.2856 -117.0834 131.9774 -11.5025 -122.4416 20.7038 -83.4059 134.72 30.6103 -126.1196 129.7707 23.0031 117.2996 -81.9993 12.2971 -79.0 26.6719 21.4211 127.0931 -158.0724 -53.6177 -72.6354 31.8194 -22.7976 75.5722 -78.8927 24.8617 69.2612 -34.1383 75.5454 -33.6494 -66.9002 38.471 -19.769 -116.2863 84.3113 -12.206 -29.4239 67.5271 25.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0345705470 0 0 0 0 0 0 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5834,-.9459,.564;-1.4249,-1.264,-.5145;-1.1331,.1836,1.2464;-.6143,-2.0262,1.4825;.74,-.6841,.0681;1.4179,-.6088,.7785;-.1378,-.4998,3.9937;-.0312,2.2344,-.9799;-1.1112,.5572,-3.2915;1.0943,2.349,1.8624;1.2111,2.4422,.8996;.6402,.6553,-3.6036;.9277,-.2243,-3.2929;.2424,1.9068,1.921;.9048,1.2556,-2.8913;.9176,1.9846,-.9572;.9004,1.0517,-.6746;.4212,-1.2773,3.9334;.07,-1.7319,3.1523;-2.0212,.4706,-2.9312;-1.953,-.2484,-2.2948;1.1798,-1.8267,-2.3883;1.1659,-1.4841,-1.4713;.333,-2.2717,-2.4597;-1.8324,2.3259,-.9171;-2.0186,1.7587,-1.6968;-1.9522,1.7354,-.1672;2.4202,-.1462,2.1494;1.93,-.5559,2.8791;2.1329,.7848,2.1513; 0.000000 1.404500 0.000000 1.429574 2.298149 0.000000 1.418260 2.286018 2.282155 0.000000 1.437343 2.315722 2.376997 2.374046 0.000000 2.040824 3.191075 2.711965 2.575841 0.984866 0.000000 3.487133 4.750238 3.000930 2.977150 4.026782 3.573437 0.000000 3.578160 3.794450 3.221239 4.955422 3.195425 3.643558 5.676605 0.000000 4.171729 3.335698 4.553290 5.450847 4.031711 4.931636 7.425563 3.053339 0.000000 3.918779 5.004981 3.167001 4.712354 3.541856 3.166656 3.765095 3.059177 5.885357 0.000000 3.848650 4.762779 3.273685 4.861961 3.269092 3.060317 4.477523 2.262518 5.148929 0.974346 0.000000 4.629319 4.182201 5.185517 5.884965 3.909668 4.626668 7.723906 3.134963 1.781632 5.740388 4.878278 0.000000 4.204748 3.786126 5.001797 5.331864 3.397457 4.118800 7.369203 3.509133 2.183446 5.764202 4.976617 0.976144 0.000000 3.265171 4.331943 2.305785 4.049067 3.223943 3.002524 3.198770 2.932160 5.551942 0.961623 1.506126 5.678559 5.674110 0.000000 4.358965 4.174289 4.735203 5.675184 3.542240 4.148084 7.181283 2.342449 2.170708 4.881433 3.983969 0.968440 1.533597 4.901077 0.000000 3.627004 4.029465 3.507813 4.938173 2.864412 3.160492 5.638916 0.981325 3.406211 2.848533 1.934728 2.974472 3.214732 2.957373 2.066897 0.000000 2.779646 3.285606 2.928993 4.052286 1.894826 2.266381 5.027696 1.536169 3.337572 2.855995 2.123172 2.967183 2.912781 2.810914 2.226037 0.974926 0.000000 3.531536 4.815856 3.430839 2.764124 3.923592 3.375506 0.959519 6.056235 7.610096 4.229970 4.864484 7.783990 7.320187 3.771019 7.295634 5.899596 5.185364 0.000000 2.782740 3.987365 2.957926 1.828452 3.325533 2.951816 1.506427 5.728610 6.939579 4.400780 4.878521 7.187933 6.674486 3.845259 6.793138 5.605262 4.804488 0.969621 0.000000 4.036159 3.033949 4.280519 5.262485 4.237142 5.172481 7.241736 3.298226 0.982587 6.017697 5.386034 2.751202 3.051131 5.543467 3.029671 3.850303 3.737058 7.492896 6.799472 0.000000 3.245876 2.116592 3.660449 4.384148 3.609128 4.575891 6.550104 3.403907 1.533308 5.771912 5.239761 3.042080 3.048769 5.218999 3.283999 3.875009 3.529524 6.744400 5.997048 0.962586 0.000000 3.549834 3.257655 4.754203 4.271076 2.744635 3.401358 6.650365 4.465741 3.427446 5.959247 5.388398 2.815791 1.857334 5.778281 3.135220 4.079614 3.361619 6.390803 5.651491 3.977322 3.509230 0.000000 2.737131 2.770489 3.930914 3.491071 1.786297 2.427205 5.703869 3.937165 3.558767 5.080429 4.586757 3.065991 2.227587 4.884500 3.096871 3.515355 2.671217 5.459684 4.758108 4.013658 3.454353 0.979099 0.000000 3.426430 2.808773 4.681141 4.061810 3.012612 3.798505 6.708769 4.756831 3.283334 6.372673 5.854622 3.157624 2.289110 6.054652 3.599384 4.551443 3.814953 6.470597 5.644006 3.644873 3.057287 0.959301 1.513611 0.000000 3.802458 3.635325 3.123935 5.116878 4.080197 4.695937 5.913727 1.804602 3.047323 4.036292 3.546376 4.015157 4.445794 3.540524 3.540388 2.771306 3.024967 6.449009 6.053503 2.744802 2.922233 5.336852 4.879771 5.310964 0.000000 3.806083 3.299564 3.453550 5.138593 4.085602 4.851980 6.404653 2.165628 2.193247 4.765096 4.199903 3.452911 3.893594 4.268761 3.197775 3.036270 3.172587 6.846118 6.329300 1.784061 2.095324 4.854230 4.550514 4.728263 0.981939 0.000000 3.098073 3.065157 2.253257 4.319850 3.627363 4.212790 5.059788 2.144764 3.443376 3.711784 3.412417 4.438026 4.680145 3.034235 3.976548 2.986972 2.976998 5.614720 5.208723 3.040352 2.908956 5.237553 4.667762 5.151185 0.961993 1.531164 0.000000 3.489232 4.809485 3.681135 3.631539 2.728462 1.760111 3.173268 4.633510 6.524537 2.840121 3.118275 6.075270 5.643826 3.001632 5.447059 4.055814 3.423435 2.908325 3.007300 6.776382 6.235975 4.995444 4.058703 5.488051 5.796508 6.174551 5.293937 0.000000 3.439274 4.824236 3.549016 3.253620 3.055204 2.162736 2.349702 5.150150 6.968803 3.189127 3.663855 6.719863 6.261631 3.135417 6.134322 4.711331 4.034002 1.977015 2.217473 7.101053 6.476262 5.470263 4.513444 5.830707 6.072188 6.472047 5.440765 0.969855 0.000000 3.590669 4.895104 3.441990 3.987020 2.904760 2.082711 3.193769 4.073006 6.340381 1.899709 2.272343 5.946822 5.666591 2.210408 5.211319 3.546798 3.094527 3.218398 3.404570 6.571678 6.126213 5.323257 4.382487 5.817513 5.245354 5.743802 4.792463 0.974285 1.538906 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.619,-.9449,-.6188;.5376,-1.5449,-1.143;-.9391,.1938,-1.4218;-1.6952,-1.8569,-.7651;-.3841,-.5876,.7535;-1.1983,-.3065,1.231;-3.9159,.105,-1.0525;1.3381,1.9903,-.0206;3.4712,-.1695,-.3495;-1.6076,2.7146,.375;-.6938,2.6665,.7095;3.4056,.116,1.4079;2.8794,-.6541,1.6956;-1.5609,2.1752,-.4197;2.7789,.8539,1.4353;1.0619,1.8798,.9145;.6191,1.0112,.9197;-4.1271,-.588,-.4235;-3.3881,-1.2064,-.5321;3.3088,-.3207,-1.3067;2.5491,-.9116,-1.3243;1.6561,-2.04,1.8763;.8457,-1.5592,1.6103;1.8257,-2.6025,1.118;1.689,1.843,-1.7847;2.3692,1.1375,-1.7234;.8859,1.3703,-2.0234;-2.6428,.5039,1.8266;-3.3115,.1538,1.2175;-2.4063,1.3747,1.4592; 0.6166566 0.3549346 0.3278474 -24.52971 -24.52744 -24.52684 -19.03383 -19.02290 -19.01812 -19.01238 -19.01220 -19.01001 -19.00967 -19.00813 -18.99708 -6.73519 -1.08467 -1.04028 -1.03849 -0.92720 -0.92083 -0.91568 -0.91183 -0.90316 -0.90152 -0.89757 -0.88812 -0.87820 -0.46196 -0.44231 -0.43018 -0.42926 -0.42412 -0.42340 -0.42149 -0.41826 -0.41699 -0.41128 -0.38741 -0.38152 -0.32738 -0.32114 -0.31197 -0.30711 -0.30174 -0.29970 -0.29481 -0.29404 -0.28972 -0.28600 -0.28208 -0.27001 -0.26565 -0.25550 -0.24322 -0.22836 -0.22077 -0.21651 -0.21313 -0.21148 -0.20654 -0.20533 -0.20029 -0.19945 0.08799 0.10542 0.12435 0.13103 0.16394 0.16987 0.18157 0.18521 0.19153 0.21071 0.21532 0.21828 0.23015 0.23149 0.23714 0.24209 0.25268 0.25425 0.25924 0.26388 0.27061 0.27354 0.27916 0.28374 0.29058 0.29973 0.30255 0.30525 0.31379 0.31777 0.32032 0.32410 0.32945 0.33229 0.34072 0.34519 0.34833 0.35548 0.35910 0.36104 0.36792 0.37188 0.37356 0.38100 0.38299 0.38418 0.38900 0.39443 0.40441 0.40816 0.42151 0.43172 0.43756 0.44161 0.45302 0.46699 0.47747 0.48650 0.49028 0.50959 0.51394 0.52987 0.53525 0.55044 0.55545 0.57857 0.59126 0.60347 0.60714 0.61777 0.62626 0.62940 0.63581 0.63945 0.64576 0.65209 0.65788 0.66619 0.67656 0.68289 0.69241 0.70235 0.71450 0.71928 0.73387 0.74062 0.74883 0.76069 0.76733 0.77217 0.78803 0.80965 0.85186 0.90237 1.04490 1.06202 1.06670 1.07618 1.07874 1.08100 1.09026 1.09705 1.09964 1.10601 1.11400 1.11778 1.12959 1.13519 1.13764 1.14730 1.15379 1.16235 1.17324 1.18102 1.18795 1.20500 1.21148 1.23159 1.23485 1.24014 1.25732 1.30089 1.32394 1.34112 1.34824 1.36263 1.37565 1.38200 1.39681 1.40942 1.43143 1.43245 1.44359 1.45344 1.46650 1.47052 1.47919 1.48310 1.48627 1.50222 1.50396 1.51170 1.52856 1.53508 1.55023 1.55445 1.56005 1.56789 1.57330 1.58712 1.59664 1.60515 1.61047 1.62306 1.62959 1.64490 1.66269 1.66778 1.68173 1.69197 1.70566 1.72916 1.73997 1.74460 1.76186 1.77840 1.79189 1.80127 1.81070 1.84045 1.85448 1.86976 1.87813 1.89611 1.90164 1.91837 1.95134 1.96788 2.09231 2.13691 2.14957 2.15974 2.18290 2.22126 2.24791 2.26663 2.30961 2.32802 2.34137 2.35850 2.37332 2.39402 2.41692 2.44547 2.45243 2.48720 2.51884 2.52726 2.53862 2.56944 2.57822 2.64671 2.69075 2.71510 2.76508 2.77411 2.79021 2.79473 2.81964 2.83680 2.84399 2.85666 2.85874 2.87705 2.90188 2.90455 2.94718 2.98842 3.18473 3.19728 3.20832 3.21063 3.21630 3.23157 3.23606 3.24000 3.24330 3.24577 3.25632 3.26360 3.26739 3.27052 3.28629 3.29651 3.32350 3.33470 3.37625 3.43685 3.43857 3.45094 3.46067 3.46265 3.47466 3.47733 3.52342 3.66357 3.78736 3.79930 3.81216 3.82587 3.84359 3.85494 3.87224 3.90192 3.92270 3.93055 3.93954 3.95231 3.95982 3.96607 3.99413 4.00578 4.02096 4.02483 4.02873 4.03160 4.03568 4.04098 4.04801 4.06362 4.07869 4.10500 4.22527 4.34186 4.37068 4.49188 4.77092 4.79917 5.11638 5.13847 5.14037 5.14321 5.15070 5.17685 5.18430 5.26641 5.29550 5.45268 5.47100 5.48847 5.50917 5.51063 5.54511 5.55430 5.56614 5.59729 5.72571 5.75447 5.76255 5.77730 5.78680 5.80426 5.81726 5.82393 5.88659 6.45158 6.46456 6.51902 6.54869 6.55450 6.58681 6.62583 6.71205 6.80460 14.70222 49.99030 50.00732 50.01658 50.02874 50.03258 50.03828 50.05659 50.07297 50.11165 66.95012 66.97427 66.98023 1-A. -1.6750 -0.7698 -1.6657 2.4845 -129.2847 -103.9199 -104.3260 -5.2614 5.3123 -0.0640 -16.7745 8.5903 8.1842 -5.2614 5.3123 -0.0640 -24.8206 -48.6337 -30.0131 11.2836 4.1474 -23.1577 -25.9569 3.4041 -2.5824 20.3355 -3370.8296 -1259.1707 -953.1316 -75.5882 50.6567 11.6408 27.7949 39.9569 49.1491 -656.1874 -712.6767 -394.5984 -27.7034 8.9388 3.3220 0 0 0 0 0 0 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5458,-.8894,.5212;-1.3982,-1.2027,-.5634;-1.0729,.2946,1.1796;-.608,-1.9416,1.4819;.7848,-.6645,.0321;1.4496,-.6314,.7564;-.1854,-.4616,4.1582;-.0162,2.2252,-1.0114;-1.1478,.5297,-3.2707;1.0316,2.2397,1.8287;1.1981,2.4239,.8851;.6456,.7227,-3.6396;.9521,-.1624,-3.3615;.2081,1.7301,1.7935;.9123,1.305,-2.9056;.932,1.9674,-1.0269;.9226,1.0375,-.7203;.3677,-1.2195,3.9447;-.0404,-1.5885,3.1393;-2.0314,.401,-2.8622;-1.8884,-.2961,-2.2051;1.1685,-1.7981,-2.4369;1.1308,-1.4634,-1.5128;.3669,-2.3248,-2.5148;-1.8331,2.2821,-.821;-2.0654,1.7307,-1.5994;-1.8869,1.6692,-.0739;2.4269,-.1862,2.2134;1.9206,-.5754,2.9479;2.1379,.7474,2.1933; 0.000000 1.414541 0.000000 1.453721 2.320695 0.000000 1.426138 2.313760 2.303926 0.000000 1.435388 2.325868 2.384921 2.381755 0.000000 2.025709 3.190265 2.720252 2.544932 0.983641 0.000000 3.679735 4.930804 3.198584 3.087328 4.243435 3.778147 0.000000 3.511517 3.723066 3.105644 4.891799 3.175116 3.665287 5.828583 0.000000 4.093294 3.223918 4.457205 5.383881 4.008726 4.930722 7.556259 3.042957 0.000000 3.740195 4.845135 2.938305 4.504646 3.423857 3.093201 3.768881 3.027249 5.803209 0.000000 3.761892 4.689417 3.127026 4.761924 3.230580 3.068373 4.577445 2.260710 5.134371 0.975691 0.000000 4.618547 4.165025 5.134419 5.907622 3.927531 4.669564 7.930880 3.098920 1.841083 5.687951 4.865470 0.000000 4.224597 3.799344 4.993106 5.390488 3.434607 4.174212 7.611056 3.487284 2.212821 5.719608 4.978246 0.977058 0.000000 3.008204 4.090988 2.019561 3.774252 3.028100 2.862526 3.248105 2.857095 5.378238 0.969037 1.512143 5.543048 5.541554 0.000000 4.322579 4.136748 4.653117 5.665864 3.539151 4.177161 7.363622 2.301513 2.231161 4.827165 3.962747 0.974156 1.537089 4.770575 0.000000 3.569557 3.961513 3.418580 4.893423 2.840749 3.193987 5.833778 0.982774 3.380390 2.870227 1.983658 2.908239 3.160167 2.921433 1.992200 0.000000 2.722228 3.229382 2.853735 4.008405 1.865968 2.289851 5.222457 1.541745 3.324014 2.820336 2.138997 2.949332 2.901120 2.703582 2.201697 0.979169 0.000000 3.558636 4.841627 3.466036 2.745712 3.973721 3.417900 0.962268 6.047916 7.577533 4.109085 4.829638 7.834024 7.405359 3.654290 7.321005 5.932237 5.211927 0.000000 2.756593 3.962636 2.907323 1.787182 3.345078 2.968950 1.526120 5.636873 6.841206 4.185946 4.766020 7.194913 6.728981 3.589792 6.769170 5.563016 4.766535 0.975354 0.000000 3.914036 2.873586 4.155293 5.136652 4.176540 5.126130 7.310065 3.288449 0.981945 5.896306 5.344487 2.806101 3.076959 5.334504 3.079619 3.821425 3.703907 7.397013 6.628789 0.000000 3.096358 1.938459 3.531352 4.235718 3.505277 4.474921 6.589294 3.359582 1.538142 5.588154 5.145267 3.084916 3.069690 4.948671 3.301150 3.803381 3.447415 6.615368 5.800757 0.968579 0.000000 3.537612 3.233004 4.741562 4.305039 2.743757 3.411299 6.863971 4.429719 3.388049 5.875127 5.372287 2.841469 1.891284 5.591665 3.148681 4.027701 3.323770 6.457638 5.709618 3.905909 3.413813 0.000000 2.697673 2.713868 3.898194 3.495723 1.773295 2.437761 5.907239 3.895248 3.500694 4.988752 4.567846 3.088331 2.267632 4.688421 3.106717 3.470667 2.631659 5.515974 4.798898 3.911085 3.310214 0.983595 0.000000 3.479990 2.860491 4.752134 4.131649 3.068875 3.839306 6.950171 4.807237 3.318680 6.335759 5.899170 3.260342 2.394808 5.918517 3.691260 4.577738 3.851480 6.553391 5.716392 3.647230 3.049194 0.962368 1.526352 0.000000 3.676597 3.521249 2.920758 4.964283 4.032837 4.663992 5.919021 1.827706 3.088926 3.902425 3.481222 4.064538 4.492941 3.362529 3.582920 2.790537 3.025412 6.310072 5.820647 2.782808 2.926709 5.316778 4.826158 5.378829 0.000000 3.697514 3.181749 3.281901 5.010468 4.064839 4.846114 6.441304 2.188481 2.253368 4.647808 4.159766 3.539539 3.974147 4.084179 3.279321 3.060748 3.190886 6.735093 6.129769 1.834061 2.122748 4.859191 4.519478 4.816725 0.981778 0.000000 2.949489 2.954014 2.030678 4.134529 3.549034 4.136982 5.034458 2.165090 3.473374 3.530266 3.317588 4.474832 4.714086 2.807099 3.998338 2.990524 2.951321 5.438507 4.934316 3.066531 2.899021 5.190482 4.581495 5.195117 0.967831 1.537155 0.000000 3.492145 4.834754 3.680851 3.581497 2.771861 1.810060 3.268352 4.709966 6.585337 2.824911 3.176054 6.185258 5.766720 2.961778 5.542796 4.168003 3.516664 2.881930 2.985173 6.781080 6.177145 5.080056 4.146721 5.583294 5.783429 6.196242 5.223369 0.000000 3.474284 4.872032 3.583974 3.226366 3.130453 2.242287 2.431670 5.222221 7.021943 3.157230 3.711251 6.834221 6.396634 3.095360 6.230314 4.821013 4.129541 1.954489 2.215495 7.094295 6.414051 5.572844 4.616248 5.942681 6.038263 6.471863 5.354164 0.973301 0.000000 3.560480 4.889295 3.397301 3.908511 2.914553 2.106998 3.274151 4.134531 6.379492 1.893117 2.324937 6.020818 5.752292 2.202238 5.273692 3.648541 3.170131 3.173297 3.331095 6.562030 6.053519 5.371888 4.431262 5.894093 5.216308 5.746222 4.710497 0.977521 1.538351 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5807,-.8795,-.6208;.5858,-1.4332,-1.1986;-.8976,.3464,-1.3351;-1.6762,-1.7653,-.8424;-.3477,-.625,.7725;-1.1773,-.4204,1.2598;-4.0809,.1553,-1.088;1.3285,1.9822,.0839;3.4419,-.1429,-.4426;-1.6203,2.5402,.4811;-.7147,2.5839,.8417;3.4573,.1382,1.3768;2.971,-.6618,1.6563;-1.504,1.9643,-.2895;2.7972,.8511,1.448;1.1009,1.8057,1.0236;.6452,.9396,.9912;-4.1231,-.578,-.4662;-3.3276,-1.1044,-.6697;3.2102,-.278,-1.3872;2.4262,-.8462,-1.359;1.7503,-2.1039,1.7418;.9273,-1.6296,1.4865;1.9001,-2.7017,1.0027;1.5334,1.9161,-1.731;2.2345,1.2294,-1.7605;.7185,1.4288,-1.9184;-2.7051,.3333,1.8714;-3.3746,.0259,1.2353;-2.4623,1.2239,1.5499; 0.6365163 0.3555103 0.3339622 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -6.59012554e-01 -3.02864759e-01 -6.55333334e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 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 0.003109286 -0.001609180 -0.001973799 -0.004834442 0.000277391 -0.009679956 -0.001217581 0.009685701 0.003348767 0.001966196 -0.006106024 0.006471921 0.003797148 0.002398639 -0.002545321 -0.001655067 -0.000821947 -0.000656890 -0.002545920 0.002677998 0.001235361 -0.001275364 0.001347077 -0.000234362 0.001263517 -0.000523230 -0.001532530 0.003701344 0.000228573 0.002379083 0.000328476 0.001307427 -0.003870731 -0.001839606 0.000788367 -0.002919422 0.002156686 -0.002355948 0.000536559 -0.005111040 -0.002548034 0.000183984 0.002013896 0.002750812 0.002953104 0.001790574 0.001475629 -0.001092240 -0.000422444 -0.004471344 0.001320881 0.004301127 0.000327679 0.001608247 -0.002554365 -0.002508970 -0.004010136 -0.002107205 0.002686347 -0.001437728 0.000356619 -0.004630020 0.003961349 0.002174403 0.001105373 -0.004043053 -0.000881524 0.001533717 0.004858806 -0.002964928 -0.002829389 0.000130602 0.001595497 0.002910549 -0.000743619 -0.001643348 -0.000370128 -0.001620210 -0.000838893 -0.003135569 0.004519596 0.002146765 -0.001145247 -0.001416386 -0.000721822 -0.001275769 0.003379546 -0.000087986 0.002829521 0.000888576 0.009685701 0.002910081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50006987499 -1012.50007188617 -0.000002011184 -1012.50007186409 0.000000022083 -1012.50007192337 -0.000000059278 -1012.50007192388 -0.000000000513 -1012.50007192398 -0.000000000097 -1012.50007192397 0.000000000013 -1012.50007192 7 1.009392857282e+03 -4.584829641100e+03 1.478943305373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT24085.800S Mon Jul 31 23:01:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O 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 1.045271 -0.473785 -0.492316 -0.436300 -1.031974 0.493907 0.244344 0.428027 0.419028 -0.581562 0.338457 -0.751167 0.404681 0.255740 0.337581 -0.814771 0.371710 -0.568800 0.300039 -0.697243 0.282707 -0.631175 0.360437 0.246936 -0.693475 0.390670 0.277175 -0.781374 0.384160 0.373074 -1.00000 -24.53825 -24.53643 -24.53604 -19.03486 -19.01790 -19.01775 -19.00894 -19.00787 -19.00784 -19.00554 -19.00414 -19.00209 -6.74765 -1.08956 -1.04830 -1.04524 -0.92541 -0.91594 -0.91018 -0.90650 -0.89872 -0.89579 -0.89259 -0.88572 -0.87951 -0.46957 -0.44566 -0.43310 -0.42620 -0.42027 -0.41904 -0.41832 -0.41426 -0.41118 -0.40849 -0.39082 -0.38488 -0.33212 -0.32369 -0.31697 -0.30807 -0.30258 -0.29843 -0.29444 -0.29286 -0.28712 -0.28357 -0.27865 -0.27224 -0.26750 -0.26302 -0.24880 -0.22841 -0.21891 -0.21447 -0.21013 -0.20766 -0.20712 -0.20198 -0.19915 -0.19356 0.08942 0.10520 0.12602 0.13121 0.16260 0.17388 0.18397 0.18846 0.19505 0.20922 0.21747 0.22086 0.23364 0.23400 0.23961 0.24695 0.25492 0.25621 0.26126 0.26532 0.27138 0.27616 0.27905 0.28541 0.29577 0.30252 0.30615 0.31204 0.31602 0.31873 0.32274 0.32606 0.33104 0.33508 0.34137 0.34770 0.34890 0.35155 0.35896 0.36091 0.36749 0.37135 0.37504 0.37936 0.38077 0.38421 0.38835 0.39060 0.40092 0.40529 0.40829 0.43003 0.43231 0.44391 0.45088 0.45729 0.46619 0.47905 0.48348 0.50355 0.51737 0.52856 0.54016 0.54751 0.55784 0.57572 0.59412 0.60410 0.61172 0.61815 0.62449 0.62758 0.63177 0.63643 0.64956 0.65490 0.66357 0.66598 0.67155 0.68383 0.69081 0.70521 0.71587 0.72006 0.73399 0.74139 0.75362 0.76123 0.77745 0.77922 0.78375 0.81139 0.84514 0.90468 1.04213 1.05774 1.06525 1.07348 1.07740 1.08439 1.08911 1.10442 1.10736 1.11579 1.11863 1.12501 1.12643 1.13860 1.14436 1.14986 1.16080 1.17258 1.17987 1.18856 1.19911 1.20763 1.21234 1.22709 1.23408 1.24358 1.26049 1.29394 1.32756 1.34125 1.34760 1.35441 1.37576 1.37979 1.40064 1.41099 1.42181 1.43159 1.44060 1.45550 1.46079 1.46725 1.47594 1.48040 1.49129 1.50066 1.51460 1.51687 1.52436 1.54155 1.54606 1.55698 1.56359 1.56853 1.58388 1.59125 1.60196 1.60280 1.61410 1.62477 1.63878 1.65001 1.65926 1.67335 1.68621 1.70274 1.70634 1.73230 1.73631 1.75328 1.75997 1.77843 1.78649 1.80506 1.81536 1.83140 1.84891 1.87299 1.88219 1.89500 1.90737 1.92408 1.95665 1.96379 2.07901 2.13500 2.14395 2.19691 2.21841 2.23816 2.26498 2.31079 2.31232 2.31793 2.34540 2.35653 2.36630 2.39149 2.40195 2.43126 2.44524 2.48644 2.49786 2.51381 2.52252 2.56282 2.58565 2.62738 2.65439 2.71450 2.76374 2.77622 2.78883 2.80074 2.82399 2.83142 2.83731 2.84687 2.85898 2.87993 2.89161 2.90540 2.95025 2.98787 3.18051 3.20034 3.20514 3.20995 3.21848 3.23182 3.23426 3.24074 3.24511 3.24752 3.25964 3.26206 3.27107 3.27395 3.29197 3.29957 3.32328 3.33387 3.36849 3.41907 3.43612 3.44399 3.45507 3.45993 3.47457 3.47741 3.53170 3.65226 3.78660 3.79528 3.80770 3.82542 3.84397 3.86036 3.86364 3.89983 3.91666 3.92640 3.94279 3.95154 3.96172 3.96779 3.98357 4.01052 4.02370 4.02456 4.02608 4.03356 4.03666 4.04149 4.04630 4.05483 4.06433 4.09655 4.20187 4.31619 4.34221 4.47100 4.75522 4.78867 5.11425 5.14358 5.14698 5.15114 5.16073 5.17534 5.18810 5.27753 5.29205 5.44476 5.45872 5.48158 5.50161 5.51246 5.53705 5.55009 5.56360 5.59684 5.72910 5.74793 5.75538 5.76823 5.77296 5.79149 5.81116 5.81528 5.87658 6.45304 6.46495 6.51941 6.55155 6.57624 6.59314 6.64140 6.72645 6.82486 14.67468 49.98624 50.00648 50.01324 50.02902 50.03703 50.04010 50.05382 50.07266 50.10753 66.94198 66.96390 66.97492 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 B F F F O 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 1.033394 -0.468951 -0.503571 -0.408340 -1.013246 0.491595 0.244676 0.408304 0.399689 -0.594640 0.321672 -0.732406 0.384354 0.274999 0.342065 -0.791447 0.375462 -0.585486 0.298144 -0.685981 0.283462 -0.642557 0.365415 0.248680 -0.685772 0.373941 0.283571 -0.750968 0.380310 0.353630 -1.00000 -8.60380018e-01 -4.02959093e-01 -6.78581789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1869 -1.0242 -1.7248 2.9675 -128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307 -16.7827 9.4359 7.3468 -5.9276 6.1589 0.7307 -36.4832 -46.2974 -28.4064 11.1311 8.5757 -30.2320 -26.2764 3.0079 -1.2159 17.4968 -3305.4184 -1171.8429 -951.8257 -99.6149 59.4195 1.4121 36.6811 51.6649 45.3624 -646.3914 -712.9632 -386.6977 -30.3508 3.2121 1.7076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5000719 1.568E-9 3.069E-5 3.0806506,4.7743609,-7.8550116,2.9624564,-7.0798866,7.2222062 C01 [X(B1F3H17O9)] -0.515978 -0.5145447 0.9122026 -0.000153499 -0.000010474 -0.000008753 0.000030896 -0.000004019 0.000038521 0.000022881 0.000007712 -0.000002952 0.000015576 -0.000025468 -0.000002425 0.000107146 0.000025697 -0.000034921 0.000008219 -0.000005097 0.000031895 -0.000014579 -0.000002125 0.000007842 -0.000022344 0.000007939 -0.000009715 0.000048321 0.000007845 -0.000000076 0.000001106 0.000028745 0.000040409 0.000016628 -0.000041678 -0.000031221 -0.000009105 0.000006240 -0.000016435 0.000010650 -0.000037484 0.000009918 -0.000015676 -0.000012467 -0.000010203 -0.000007982 0.000002056 0.000012139 0.000005859 0.000007839 0.000030675 0.000013535 0.000008486 -0.000038080 0.000035854 0.000017603 -0.000028075 -0.000045386 -0.000012550 0.000022806 -0.000039068 0.000035222 0.000024636 0.000006236 -0.000038042 -0.000004725 0.000023257 0.000007706 -0.000063187 -0.000032227 0.000037770 0.000058153 -0.000019463 -0.000013879 0.000007879 0.000022971 0.000031561 -0.000006768 -0.000007633 -0.000010714 -0.000019635 -0.000005161 -0.000025582 0.000014660 -0.000017138 -0.000032999 -0.000034917 0.000011534 0.000014712 0.000021984 0.000008594 0.000025444 -0.000009433 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5458,-.8894,.5212;-1.3982,-1.2027,-.5634;-1.0729,.2946,1.1796;-.608,-1.9416,1.4819;.7848,-.6645,.0321;1.4496,-.6314,.7564;-.1854,-.4616,4.1582;-.0162,2.2252,-1.0114;-1.1478,.5297,-3.2707;1.0316,2.2397,1.8287;1.1981,2.4239,.8851;.6456,.7226,-3.6396;.9521,-.1624,-3.3615;.2081,1.7301,1.7935;.9123,1.305,-2.9056;.932,1.9674,-1.0269;.9226,1.0375,-.7203;.3677,-1.2195,3.9447;-.0404,-1.5885,3.1393;-2.0314,.401,-2.8622;-1.8884,-.2961,-2.2051;1.1685,-1.7981,-2.4369;1.1308,-1.4634,-1.5128;.3669,-2.3248,-2.5148;-1.8331,2.2821,-.821;-2.0654,1.7307,-1.5994;-1.8869,1.6692,-.0739;2.4269,-.1862,2.2134;1.9206,-.5754,2.9479;2.1379,.7474,2.1933; Gaussian 16 GINC-CIBELES24 LAMSABHI Optimization acidity/ CONF8 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5458,-.8894,.5212;-1.3982,-1.2027,-.5634;-1.0729,.2946,1.1796;-.608,-1.9416,1.4819;.7848,-.6645,.0321;1.4496,-.6314,.7564;-.1854,-.4616,4.1582;-.0162,2.2252,-1.0114;-1.1478,.5297,-3.2707;1.0316,2.2397,1.8287;1.1981,2.4239,.8851;.6456,.7227,-3.6396;.9521,-.1624,-3.3615;.2081,1.7301,1.7935;.9123,1.305,-2.9056;.932,1.9674,-1.0269;.9226,1.0375,-.7203;.3677,-1.2195,3.9447;-.0404,-1.5885,3.1393;-2.0314,.401,-2.8622;-1.8884,-.2961,-2.2051;1.1685,-1.7981,-2.4369;1.1308,-1.4634,-1.5128;.3669,-2.3248,-2.5148;-1.8331,2.2821,-.821;-2.0654,1.7307,-1.5994;-1.8869,1.6692,-.0739;2.4269,-.1862,2.2134;1.9206,-.5754,2.9479;2.1379,.7474,2.1933; Optimization acidity/ CONF8 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 11 19 19 19 16 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 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 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 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/acidity/gas/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 19 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 29 21 26 23 24 26 27 29 30 1.4145 1.4537 1.4261 1.4354 1.7872 0.9836 1.866 1.7733 1.8101 0.9623 0.9828 1.8277 1.8411 0.9819 0.9757 0.969 1.8931 1.9837 0.9771 0.9742 1.8913 0.9792 0.9754 1.9545 0.9686 1.8341 0.9836 0.9624 0.9818 0.9678 0.9733 0.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 10 9 9 13 8 8 11 7 7 19 4 9 9 21 13 13 23 8 8 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 29 30 3 4 5 4 5 5 19 6 17 23 17 23 23 14 30 30 16 13 15 15 11 17 17 19 29 29 18 21 26 26 23 24 24 26 27 27 29 30 30 28 28 108.0074 109.0771 109.3932 106.2588 111.2742 112.6788 117.7174 112.3899 110.4128 114.0238 102.4921 121.65 92.5914 102.0749 103.6129 95.1122 149.9721 98.8315 100.27 103.9532 93.0885 103.594 85.2991 103.9262 108.0748 92.0604 166.7597 104.1037 102.013 93.2938 99.2452 109.7819 103.3192 97.7677 96.6617 104.0782 103.1939 93.3628 104.1031 158.43 158.3776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 16 12 12 5 5 20 5 16 12 12 5 5 20 6 8 9 13 17 23 26 6 8 9 13 17 23 26 28 25 20 22 16 22 25 28 25 20 22 16 22 25 11 1 1 3 9 9 1 11 1 1 3 9 9 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.9569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.729 167.1468 164.1943 182.0076 168.4306 163.8734 172.4913 181.2481 177.0089 174.9262 173.571 181.631 171.0247 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 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 6 6 17 17 1 1 17 17 23 23 13 13 15 15 9 9 15 15 11 11 17 17 14 30 11 14 10 10 7 29 7 19 9 9 21 21 6 30 6 29 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 10 10 10 10 11 11 18 18 18 18 20 20 20 20 28 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 19 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 11 11 30 30 16 16 19 19 29 29 25 25 25 25 29 29 30 30 19 19 19 6 17 23 6 17 23 6 17 23 18 8 11 8 11 8 11 13 24 13 24 13 24 29 30 29 30 29 30 21 26 21 26 23 24 23 24 26 27 26 27 16 16 28 28 8 17 4 4 28 28 8 27 8 27 18 18 10 10 -161.6696 -45.4642 76.6418 -167.8878 78.3508 -24.2817 72.8526 -40.9088 -143.5412 -46.3785 -160.1399 97.2276 -17.0175 -9.2001 82.4388 -128.0878 -36.4489 108.1353 -160.2258 100.6536 -10.2856 -117.0834 131.9774 -11.5025 -122.4416 20.7038 -83.4059 134.72 30.6103 -126.1196 129.7707 23.0031 117.2996 -81.9993 12.2971 -79.0 26.6719 21.4211 127.0931 -158.0724 -53.6177 -72.6354 31.8194 -22.7976 75.5722 -78.8927 24.8617 69.2612 -34.1383 75.5454 -33.6494 -66.9002 38.471 -19.769 -116.2863 84.3113 -12.206 -29.4239 67.5271 25.7942 -78.7134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00046 0.00062 0.00112 0.00153 0.00262 0.00316 0.00372 0.00405 0.00533 0.00542 0.00576 0.00634 0.00739 0.00776 0.00845 0.00902 0.00917 0.00958 0.01028 0.01050 0.01151 0.01234 0.01294 0.01346 0.01445 0.01505 0.01571 0.01611 0.01699 0.01807 0.01900 0.01950 0.02001 0.02029 0.02273 0.02309 0.02513 0.02545 0.02746 0.02871 0.02897 0.03064 0.03499 0.03778 0.04246 0.04621 0.05058 0.06220 0.06676 0.06938 0.07107 0.07636 0.07991 0.08109 0.08349 0.10352 0.11019 0.12567 0.15332 0.17388 0.18683 0.21783 0.23954 0.29734 0.37799 0.40376 0.40920 0.43950 0.45078 0.46033 0.46906 0.47002 0.47377 0.47792 0.47972 0.48534 0.48648 0.50773 0.50884 0.51368 0.53861 0.53917 0.58456 Angle between quadratic step and forces= 76.00 degrees. 1 2 3 0.00137247 0.00000338 0.00000000 0.00001162 0.00000126 0.00000126 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.67310 2.74713 2.69501 2.71249 3.37729 1.85881 3.52617 3.35104 3.42052 1.81842 1.85717 3.45386 3.47914 1.85561 1.84379 1.83121 3.57747 3.74857 1.84637 1.84089 3.57401 1.85036 1.84315 3.69345 1.83035 3.46587 1.85873 1.81861 1.85529 1.82893 1.83927 1.84725 1.88508 1.90375 1.90927 1.85457 1.94210 1.96662 2.05456 1.96157 1.92707 1.99009 1.78882 2.12319 1.61602 1.78154 1.80839 1.66002 2.61751 1.72494 1.75004 1.81433 1.62470 1.80806 1.48875 1.81385 1.88626 1.60676 2.91051 1.81695 1.78046 1.62828 1.73216 1.91606 1.80326 1.70637 1.68706 1.81651 1.80107 1.62949 1.81694 2.76513 2.76421 2.91395 2.89252 2.91726 2.86573 3.17663 2.93967 2.86013 3.01054 3.16338 3.08939 3.05304 3.02939 3.17006 2.98494 -2.82167 -0.79350 1.33765 -2.93020 1.36748 -0.42380 1.27152 -0.71399 -2.50527 -0.80946 -2.79497 1.69694 -0.29701 -0.16057 1.43883 -2.23555 -0.63615 1.88732 -2.79647 1.75674 -0.17952 -2.04349 2.30344 -0.20076 -2.13701 0.36135 -1.45571 2.35131 0.53425 -2.20120 2.26493 0.40148 2.04726 -1.43116 0.21463 -1.37881 0.46551 0.37387 2.21819 -2.75888 -0.93580 -1.26773 0.55535 -0.39789 1.31898 -1.37694 0.43392 1.20884 -0.59583 1.31852 -0.58729 -1.16763 0.67145 -0.34503 -2.02958 1.47151 -0.21303 -0.51354 1.17857 0.45019 -1.37381 -0.00005 -0.00000 0.00002 0.00010 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00005 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00010 0.00006 0.00048 0.00073 0.00011 0.00091 -0.00242 -0.00144 0.00001 0.00012 -0.00118 -0.00137 0.00017 0.00016 0.00002 -0.00009 -0.00350 0.00015 -0.00002 -0.00257 -0.00005 -0.00001 0.00014 0.00003 -0.00163 0.00029 0.00003 0.00012 0.00006 0.00002 0.00006 0.00025 0.00000 0.00006 0.00014 -0.00024 -0.00019 -0.00111 -0.00029 0.00079 -0.00029 0.00046 0.00058 -0.00116 -0.00018 -0.00160 -0.00009 0.00215 -0.00037 -0.00036 0.00005 0.00035 -0.00004 0.00038 0.00002 0.00133 0.00144 -0.00175 -0.00002 0.00015 0.00156 0.00040 0.00160 0.00006 -0.00007 0.00046 -0.00015 0.00031 0.00026 -0.00033 -0.00046 -0.00081 -0.00035 -0.00014 0.00075 0.00014 0.00111 0.00143 0.00027 0.00031 -0.00020 0.00020 0.00040 -0.00132 -0.00068 -0.00019 0.00266 0.00303 0.00271 0.00054 -0.00034 0.00077 0.00034 -0.00054 0.00057 0.00046 -0.00042 0.00069 -0.01175 -0.00007 0.00021 -0.00004 0.00024 -0.00049 -0.00021 0.00005 -0.00194 -0.00022 -0.00220 -0.00039 -0.00238 -0.00216 -0.00187 -0.00120 -0.00091 -0.00246 -0.00217 -0.00232 -0.00059 -0.00229 -0.00056 0.00176 0.00226 0.00137 0.00186 0.00082 0.00071 0.00120 0.00109 0.00305 0.00250 -0.00300 -0.00346 -0.00301 -0.00296 0.01040 0.00862 -0.00027 0.00042 0.00059 0.00014 0.00083 0.00038 0.00080 0.00108 0.00396 0.00361 -0.00028 -0.00010 0.00006 0.00048 0.00073 0.00011 0.00091 -0.00242 -0.00145 0.00001 0.00012 -0.00118 -0.00137 0.00017 0.00016 0.00002 -0.00009 -0.00349 0.00015 -0.00002 -0.00257 -0.00005 -0.00001 0.00014 0.00003 -0.00163 0.00029 0.00003 0.00012 0.00006 0.00002 0.00006 0.00025 0.00001 0.00006 0.00014 -0.00024 -0.00019 -0.00112 -0.00029 0.00079 -0.00029 0.00046 0.00058 -0.00116 -0.00018 -0.00160 -0.00009 0.00215 -0.00037 -0.00036 0.00005 0.00035 -0.00004 0.00038 0.00002 0.00133 0.00144 -0.00175 -0.00002 0.00015 0.00156 0.00040 0.00160 0.00006 -0.00007 0.00046 -0.00015 0.00031 0.00026 -0.00032 -0.00046 -0.00082 -0.00035 -0.00014 0.00075 0.00014 0.00111 0.00143 0.00027 0.00031 -0.00020 0.00020 0.00040 -0.00132 -0.00068 -0.00019 0.00266 0.00303 0.00271 0.00054 -0.00034 0.00077 0.00034 -0.00054 0.00057 0.00046 -0.00042 0.00069 -0.01175 -0.00007 0.00020 -0.00004 0.00024 -0.00049 -0.00021 0.00005 -0.00194 -0.00022 -0.00220 -0.00039 -0.00238 -0.00216 -0.00187 -0.00120 -0.00091 -0.00246 -0.00217 -0.00232 -0.00059 -0.00229 -0.00056 0.00176 0.00226 0.00137 0.00186 0.00082 0.00071 0.00120 0.00109 0.00305 0.00250 -0.00300 -0.00346 -0.00301 -0.00296 0.01039 0.00862 -0.00028 0.00042 0.00059 0.00014 0.00083 0.00038 0.00079 0.00107 0.00396 0.00361 2.67282 2.74703 2.69507 2.71297 3.37801 1.85892 3.52707 3.34862 3.41907 1.81843 1.85730 3.45268 3.47777 1.85577 1.84395 1.83123 3.57738 3.74508 1.84652 1.84087 3.57144 1.85032 1.84314 3.69359 1.83038 3.46425 1.85902 1.81864 1.85541 1.82900 1.83929 1.84731 1.88534 1.90376 1.90933 1.85470 1.94186 1.96643 2.05344 1.96129 1.92785 1.98980 1.78928 2.12377 1.61486 1.78136 1.80679 1.65993 2.61966 1.72457 1.74968 1.81437 1.62505 1.80802 1.48913 1.81387 1.88759 1.60820 2.90875 1.81694 1.78062 1.62984 1.73255 1.91766 1.80332 1.70630 1.68752 1.81635 1.80138 1.62975 1.81662 2.76467 2.76339 2.91360 2.89237 2.91802 2.86587 3.17775 2.94110 2.86040 3.01085 3.16317 3.08959 3.05343 3.02806 3.16937 2.98475 -2.81901 -0.79047 1.34036 -2.92966 1.36714 -0.42303 1.27186 -0.71453 -2.50470 -0.80900 -2.79538 1.69763 -0.30876 -0.16065 1.43903 -2.23559 -0.63591 1.88683 -2.79668 1.75679 -0.18146 -2.04371 2.30124 -0.20115 -2.13939 0.35919 -1.45758 2.35011 0.53334 -2.20366 2.26275 0.39916 2.04668 -1.43345 0.21406 -1.37705 0.46777 0.37524 2.22006 -2.75806 -0.93510 -1.26652 0.55645 -0.39484 1.32149 -1.37994 0.43046 1.20583 -0.59878 1.32891 -0.57867 -1.16790 0.67186 -0.34444 -2.02944 1.47234 -0.21266 -0.51275 1.17964 0.45416 -1.37020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000015 0.005750 0.001373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.295191e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1084.0286110905 30 30 30 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) -0.0352045689 0.000000 1.414541 0.000000 1.453721 2.320695 0.000000 1.426138 2.313760 2.303926 0.000000 1.435388 2.325868 2.384921 2.381755 0.000000 2.025709 3.190265 2.720252 2.544932 0.983641 0.000000 3.679735 4.930804 3.198584 3.087328 4.243435 3.778147 0.000000 3.511517 3.723066 3.105644 4.891799 3.175116 3.665287 5.828583 0.000000 4.093294 3.223918 4.457205 5.383881 4.008726 4.930722 7.556259 3.042957 0.000000 3.740195 4.845135 2.938305 4.504646 3.423857 3.093201 3.768881 3.027249 5.803209 0.000000 3.761892 4.689417 3.127026 4.761924 3.230580 3.068373 4.577445 2.260710 5.134371 0.975691 0.000000 4.618547 4.165025 5.134419 5.907622 3.927531 4.669564 7.930880 3.098920 1.841083 5.687951 4.865470 0.000000 4.224597 3.799344 4.993106 5.390488 3.434607 4.174212 7.611056 3.487284 2.212821 5.719608 4.978246 0.977058 0.000000 3.008204 4.090988 2.019561 3.774252 3.028100 2.862526 3.248105 2.857095 5.378238 0.969037 1.512143 5.543048 5.541554 0.000000 4.322579 4.136748 4.653117 5.665864 3.539151 4.177161 7.363622 2.301513 2.231161 4.827165 3.962747 0.974156 1.537089 4.770575 0.000000 3.569557 3.961513 3.418580 4.893423 2.840749 3.193987 5.833778 0.982774 3.380390 2.870227 1.983658 2.908239 3.160167 2.921433 1.992200 0.000000 2.722228 3.229382 2.853735 4.008405 1.865968 2.289851 5.222457 1.541745 3.324014 2.820336 2.138997 2.949332 2.901120 2.703582 2.201697 0.979169 0.000000 3.558636 4.841627 3.466036 2.745712 3.973721 3.417900 0.962268 6.047916 7.577533 4.109085 4.829638 7.834024 7.405359 3.654290 7.321005 5.932237 5.211927 0.000000 2.756593 3.962636 2.907323 1.787182 3.345078 2.968950 1.526120 5.636873 6.841206 4.185946 4.766020 7.194913 6.728981 3.589792 6.769170 5.563016 4.766535 0.975354 0.000000 3.914036 2.873586 4.155293 5.136652 4.176540 5.126130 7.310065 3.288449 0.981945 5.896306 5.344487 2.806101 3.076959 5.334504 3.079619 3.821425 3.703907 7.397013 6.628789 0.000000 3.096358 1.938459 3.531352 4.235718 3.505277 4.474921 6.589294 3.359582 1.538142 5.588154 5.145267 3.084916 3.069690 4.948671 3.301150 3.803381 3.447415 6.615368 5.800757 0.968579 0.000000 3.537612 3.233004 4.741562 4.305039 2.743757 3.411299 6.863971 4.429719 3.388049 5.875127 5.372287 2.841469 1.891284 5.591665 3.148681 4.027701 3.323770 6.457638 5.709618 3.905909 3.413813 0.000000 2.697673 2.713868 3.898194 3.495723 1.773295 2.437761 5.907239 3.895248 3.500694 4.988752 4.567846 3.088331 2.267632 4.688421 3.106717 3.470667 2.631659 5.515974 4.798898 3.911085 3.310214 0.983595 0.000000 3.479990 2.860491 4.752134 4.131649 3.068875 3.839306 6.950171 4.807237 3.318680 6.335759 5.899170 3.260342 2.394808 5.918517 3.691260 4.577738 3.851480 6.553391 5.716392 3.647230 3.049194 0.962368 1.526352 0.000000 3.676597 3.521249 2.920758 4.964283 4.032837 4.663992 5.919021 1.827706 3.088926 3.902425 3.481222 4.064538 4.492941 3.362529 3.582920 2.790537 3.025412 6.310072 5.820647 2.782808 2.926709 5.316778 4.826158 5.378829 0.000000 3.697514 3.181749 3.281901 5.010468 4.064839 4.846114 6.441304 2.188481 2.253368 4.647808 4.159766 3.539539 3.974147 4.084179 3.279321 3.060748 3.190886 6.735093 6.129769 1.834061 2.122748 4.859191 4.519478 4.816725 0.981778 0.000000 2.949489 2.954014 2.030678 4.134529 3.549034 4.136982 5.034458 2.165090 3.473374 3.530266 3.317588 4.474832 4.714086 2.807099 3.998338 2.990524 2.951321 5.438507 4.934316 3.066531 2.899021 5.190482 4.581495 5.195117 0.967831 1.537155 0.000000 3.492145 4.834754 3.680851 3.581497 2.771861 1.810060 3.268352 4.709966 6.585337 2.824911 3.176054 6.185258 5.766720 2.961778 5.542796 4.168003 3.516664 2.881930 2.985173 6.781080 6.177145 5.080056 4.146721 5.583294 5.783429 6.196242 5.223369 0.000000 3.474284 4.872032 3.583974 3.226366 3.130453 2.242287 2.431670 5.222221 7.021943 3.157230 3.711251 6.834221 6.396634 3.095360 6.230314 4.821013 4.129541 1.954489 2.215495 7.094295 6.414051 5.572844 4.616248 5.942681 6.038263 6.471863 5.354164 0.973301 0.000000 3.560480 4.889295 3.397301 3.908511 2.914553 2.106998 3.274151 4.134531 6.379492 1.893117 2.324937 6.020818 5.752292 2.202238 5.273692 3.648541 3.170131 3.173297 3.331095 6.562030 6.053519 5.371888 4.431262 5.894093 5.216308 5.746222 4.710497 0.977521 1.538351 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5807,-.8795,-.6208;.5858,-1.4332,-1.1986;-.8976,.3464,-1.3351;-1.6762,-1.7653,-.8424;-.3477,-.625,.7725;-1.1773,-.4204,1.2598;-4.0809,.1553,-1.088;1.3285,1.9822,.0839;3.4419,-.1429,-.4426;-1.6203,2.5402,.4811;-.7147,2.5839,.8417;3.4573,.1382,1.3768;2.971,-.6618,1.6563;-1.504,1.9643,-.2895;2.7972,.8511,1.448;1.1009,1.8057,1.0236;.6452,.9396,.9912;-4.1231,-.578,-.4662;-3.3276,-1.1044,-.6697;3.2102,-.278,-1.3872;2.4262,-.8462,-1.359;1.7503,-2.1039,1.7418;.9273,-1.6296,1.4865;1.9001,-2.7017,1.0027;1.5334,1.9161,-1.731;2.2345,1.2294,-1.7605;.7185,1.4288,-1.9184;-2.7051,.3333,1.8714;-3.3746,.0259,1.2353;-2.4623,1.2239,1.5499; 0.6365163 0.3555103 0.3339622 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50007192398 -1012.50007192 1 1.009392850911e+03 -4.584829643165e+03 1.478943313809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.54% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.83D+01 9.48D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.96D+00 2.49D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.36D-02 2.42D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.36D-04 1.41D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.71D-07 6.30D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.74D-10 1.81D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.46D-13 4.95D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.95D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.559 -1.865 92.992 0.094 -0.553 90.126 117.388 -1.413 113.569 0.375 0.356 110.393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9491.600S Mon Jul 31 23:21:21 2023 -24.53825 -24.53643 -24.53604 -19.03486 -19.01790 -19.01775 -19.00894 -19.00787 -19.00784 -19.00554 -19.00414 -19.00209 -6.74765 -1.08956 -1.04830 -1.04524 -0.92541 -0.91594 -0.91018 -0.90650 -0.89872 -0.89579 -0.89259 -0.88572 -0.87951 -0.46957 -0.44566 -0.43310 -0.42620 -0.42027 -0.41904 -0.41832 -0.41426 -0.41118 -0.40849 -0.39082 -0.38488 -0.33212 -0.32369 -0.31697 -0.30807 -0.30258 -0.29843 -0.29444 -0.29286 -0.28712 -0.28357 -0.27865 -0.27224 -0.26750 -0.26302 -0.24880 -0.22841 -0.21891 -0.21447 -0.21013 -0.20766 -0.20712 -0.20198 -0.19915 -0.19356 0.08942 0.10520 0.12602 0.13121 0.16260 0.17388 0.18397 0.18846 0.19505 0.20922 0.21747 0.22086 0.23364 0.23400 0.23961 0.24695 0.25492 0.25621 0.26126 0.26532 0.27138 0.27616 0.27905 0.28541 0.29577 0.30252 0.30615 0.31204 0.31602 0.31873 0.32274 0.32606 0.33104 0.33508 0.34137 0.34770 0.34890 0.35155 0.35896 0.36091 0.36749 0.37135 0.37504 0.37936 0.38077 0.38421 0.38835 0.39060 0.40092 0.40529 0.40829 0.43003 0.43231 0.44391 0.45088 0.45729 0.46619 0.47905 0.48348 0.50355 0.51737 0.52856 0.54016 0.54751 0.55784 0.57572 0.59412 0.60410 0.61172 0.61815 0.62449 0.62758 0.63177 0.63643 0.64956 0.65490 0.66357 0.66598 0.67155 0.68383 0.69081 0.70521 0.71587 0.72006 0.73399 0.74139 0.75362 0.76123 0.77745 0.77922 0.78375 0.81139 0.84514 0.90468 1.04213 1.05774 1.06525 1.07348 1.07740 1.08439 1.08911 1.10442 1.10736 1.11579 1.11863 1.12501 1.12643 1.13860 1.14436 1.14986 1.16080 1.17258 1.17987 1.18856 1.19911 1.20763 1.21234 1.22709 1.23408 1.24358 1.26049 1.29394 1.32756 1.34125 1.34760 1.35441 1.37576 1.37979 1.40064 1.41099 1.42181 1.43159 1.44060 1.45550 1.46079 1.46725 1.47594 1.48040 1.49129 1.50066 1.51460 1.51687 1.52436 1.54155 1.54606 1.55698 1.56359 1.56853 1.58388 1.59125 1.60196 1.60280 1.61410 1.62477 1.63878 1.65001 1.65926 1.67335 1.68621 1.70274 1.70634 1.73230 1.73631 1.75328 1.75997 1.77843 1.78649 1.80506 1.81536 1.83140 1.84891 1.87299 1.88219 1.89500 1.90737 1.92408 1.95665 1.96379 2.07901 2.13500 2.14395 2.19691 2.21841 2.23816 2.26498 2.31079 2.31232 2.31793 2.34540 2.35653 2.36630 2.39149 2.40195 2.43126 2.44524 2.48644 2.49786 2.51381 2.52252 2.56282 2.58565 2.62738 2.65439 2.71450 2.76374 2.77622 2.78883 2.80074 2.82399 2.83142 2.83731 2.84687 2.85898 2.87993 2.89161 2.90540 2.95025 2.98787 3.18051 3.20034 3.20514 3.20995 3.21848 3.23182 3.23426 3.24074 3.24511 3.24752 3.25964 3.26206 3.27107 3.27395 3.29197 3.29957 3.32328 3.33387 3.36849 3.41907 3.43612 3.44399 3.45507 3.45993 3.47457 3.47741 3.53170 3.65226 3.78660 3.79528 3.80770 3.82542 3.84397 3.86036 3.86364 3.89983 3.91666 3.92640 3.94279 3.95154 3.96172 3.96779 3.98357 4.01052 4.02370 4.02456 4.02608 4.03356 4.03666 4.04149 4.04630 4.05483 4.06433 4.09655 4.20187 4.31619 4.34221 4.47100 4.75522 4.78867 5.11425 5.14358 5.14698 5.15114 5.16073 5.17534 5.18810 5.27753 5.29205 5.44476 5.45872 5.48158 5.50161 5.51246 5.53705 5.55009 5.56360 5.59684 5.72910 5.74793 5.75538 5.76823 5.77296 5.79149 5.81116 5.81528 5.87658 6.45304 6.46495 6.51941 6.55155 6.57624 6.59314 6.64140 6.72645 6.82486 14.67468 49.98624 50.00648 50.01324 50.02902 50.03703 50.04010 50.05382 50.07266 50.10753 66.94198 66.96390 66.97492 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 B F F F O 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 1.033394 -0.468951 -0.503571 -0.408340 -1.013246 0.491595 0.244676 0.408304 0.399690 -0.594640 0.321672 -0.732406 0.384354 0.274999 0.342065 -0.791447 0.375462 -0.585486 0.298144 -0.685981 0.283462 -0.642557 0.365415 0.248681 -0.685772 0.373941 0.283571 -0.750968 0.380310 0.353630 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.033394 -0.468951 -0.503571 -0.408340 -0.521651 0.002031 -0.005987 -0.007681 -0.042666 -0.002830 -0.028461 -0.028259 -0.017028 -1.00000 -8.60379978e-01 -4.02959011e-01 -6.78581881e-01 1.04558734e+02 -1.86522369e+00 9.29922057e+01 9.36012203e-02 -5.52625267e-01 9.01255174e+01 -5.2970 -3.1298 -0.0007 -0.0006 0.0006 5.2970 30.5276 43.9958 56.5911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5167 43.9937 56.5892 59.7738 62.1817 70.9886 83.2729 88.5998 94.8818 103.9282 121.9497 135.2052 150.5001 168.7121 175.6305 187.9917 197.5635 206.4908 210.1261 218.8907 228.3827 233.9298 240.6424 248.7645 279.7949 308.2013 337.5453 355.9540 381.8196 422.0205 429.6741 472.2141 491.5445 499.9441 505.3356 511.6930 519.3601 543.4459 560.2510 590.7075 601.8856 612.3041 640.0303 690.4657 713.9459 725.6546 740.7157 766.0378 795.1923 822.0828 834.8376 881.7546 900.1282 931.2297 995.9579 1031.1431 1065.2558 1100.7686 1323.4052 1655.0464 1685.4151 1696.2064 1704.7626 1714.3085 1722.1135 1723.1845 1738.5271 3406.2219 3427.3092 3453.5360 3487.3224 3516.1282 3551.7554 3571.1079 3590.0185 3620.9356 3629.0697 3661.6237 3674.1274 3758.1357 3761.7508 3780.8796 3869.9276 3874.6437 6.7812 6.4655 6.2672 8.1088 7.4196 7.3673 7.7560 8.3281 7.6457 8.2547 6.3563 6.9792 6.3995 6.9936 7.1598 7.4127 7.3664 7.3208 7.0076 6.4940 7.7986 7.3399 6.0986 6.8433 1.0848 1.1581 1.3151 3.8856 4.3414 1.2481 1.0566 1.2334 1.7913 1.0890 1.5922 2.6634 3.3793 1.3965 1.0647 1.1064 1.0978 1.0876 1.0606 1.0518 1.0689 1.0786 8.2129 1.0681 1.0539 1.0653 1.0591 1.1578 1.1182 3.6686 3.3791 1.1791 1.0850 8.9061 1.2134 1.0782 1.0747 1.0713 1.0744 1.0722 1.0718 1.0704 1.0740 1.0669 1.0633 1.0611 1.0642 1.0597 1.0734 1.0591 1.0540 1.0582 1.0627 1.0714 1.0706 1.0685 1.0667 1.0676 1.0660 1.0687 0.0037 0.0074 0.0118 0.0171 0.0169 0.0219 0.0317 0.0385 0.0406 0.0525 0.0557 0.0752 0.0854 0.1173 0.1301 0.1543 0.1694 0.1839 0.1823 0.1833 0.2397 0.2367 0.2081 0.2495 0.0500 0.0648 0.0883 0.2901 0.3729 0.1310 0.1149 0.1620 0.2550 0.1604 0.2396 0.4109 0.5371 0.2430 0.1969 0.2275 0.2343 0.2402 0.2560 0.2954 0.3210 0.3346 2.6549 0.3693 0.3926 0.4242 0.4349 0.5304 0.5338 1.8744 1.9748 0.7387 0.7254 6.3581 1.2521 1.7401 1.7987 1.8159 1.8397 1.8565 1.8727 1.8726 1.9126 7.2933 7.3591 7.4564 7.6250 7.7193 7.9778 7.9579 8.0033 8.1747 8.2462 8.4638 8.5147 8.8914 8.8933 8.9915 9.4058 9.4531 3.6454 3.4822 1.0105 0.3466 1.2457 1.1773 2.2816 0.9768 0.5117 3.3058 1.9651 4.4268 1.2200 15.0037 12.1285 3.7063 8.9793 21.6976 13.5707 7.4765 37.7538 21.0059 48.8929 8.8745 85.6386 96.4406 33.6327 19.0000 42.0079 30.9188 6.1468 2.8107 22.2602 30.7096 6.7315 5.5971 0.4821 141.1990 36.9136 42.5326 104.9276 41.1550 187.5090 144.2525 91.1905 155.7608 37.6294 345.0162 270.4560 207.1206 270.1095 127.3056 57.1535 411.7270 435.8291 93.8255 72.5113 404.9514 130.4193 69.8382 66.4830 63.3545 163.8901 64.2079 102.7690 31.1442 112.1092 867.9973 377.2333 181.6385 1130.3635 282.1765 238.9501 557.8756 356.2699 195.9313 884.7368 308.5253 367.7006 173.3605 100.3087 390.2036 45.5549 56.4252 0.01 0.07 -0.10 -0.01 0.02 -0.11 0.07 0.08 -0.08 -0.03 0.11 -0.11 0.02 0.03 -0.10 0.03 0.04 -0.08 -0.47 -0.36 0.24 0.05 0.04 -0.01 -0.00 -0.05 0.11 -0.01 0.02 -0.07 -0.01 0.02 -0.07 -0.06 -0.03 0.11 -0.09 -0.02 0.09 -0.01 0.03 -0.08 -0.05 -0.02 0.08 -0.01 0.03 -0.03 -0.00 0.03 -0.06 -0.14 -0.30 0.33 -0.07 -0.14 0.21 0.04 -0.05 0.10 0.02 -0.03 0.06 -0.09 -0.02 0.02 -0.06 -0.01 -0.06 -0.05 -0.06 0.06 0.14 0.01 -0.01 0.11 -0.02 0.04 0.13 0.04 -0.03 0.10 0.03 0.03 0.04 -0.03 0.12 0.04 0.02 -0.05 -0.03 0.00 -0.10 -0.05 0.07 -0.21 -0.11 0.04 -0.01 -0.02 -0.01 -0.08 0.05 -0.06 -0.10 0.07 -0.10 -0.04 0.19 0.26 0.10 -0.01 -0.02 -0.10 0.00 -0.03 0.09 -0.03 -0.07 0.14 0.00 -0.06 0.07 0.01 0.09 0.08 0.01 0.11 0.13 -0.07 -0.03 0.11 -0.00 0.09 0.01 -0.01 -0.01 -0.10 0.02 -0.03 -0.10 0.06 0.17 -0.01 0.01 0.11 -0.06 0.02 -0.08 0.10 0.02 -0.08 0.10 -0.01 0.14 0.25 0.02 0.06 0.01 0.09 -0.13 0.49 0.00 -0.11 -0.10 -0.00 -0.12 -0.04 -0.00 -0.11 -0.08 0.11 -0.17 0.10 0.09 -0.11 0.09 0.09 -0.14 0.16 0.01 0.06 0.02 0.04 0.13 0.02 -0.05 0.06 0.05 0.06 -0.00 -0.02 -0.03 0.04 0.03 -0.04 0.03 -0.00 -0.10 -0.27 -0.15 0.05 -0.02 0.02 0.06 -0.06 -0.19 0.06 0.04 0.12 0.06 0.01 0.12 0.05 -0.14 -0.19 0.01 -0.09 -0.09 0.05 0.08 0.09 0.11 -0.09 -0.14 0.09 -0.02 0.03 0.05 -0.00 0.05 -0.02 -0.21 -0.07 0.03 -0.15 -0.03 0.05 -0.01 -0.20 0.05 -0.01 -0.20 -0.14 0.07 0.29 -0.09 0.08 0.16 -0.18 -0.14 0.46 -0.01 -0.00 0.02 -0.01 0.00 -0.05 -0.02 0.01 0.03 -0.10 -0.01 -0.09 -0.06 -0.01 -0.13 -0.08 0.00 -0.04 0.06 -0.06 -0.02 -0.01 -0.26 0.03 0.27 -0.03 -0.06 -0.08 0.11 -0.03 0.05 -0.05 -0.02 0.04 -0.07 -0.02 -0.11 0.19 0.10 -0.01 0.08 0.06 -0.15 0.01 -0.12 -0.05 -0.13 -0.09 -0.06 -0.06 -0.05 -0.03 -0.03 -0.12 -0.01 -0.00 -0.03 0.02 -0.15 -0.06 -0.00 -0.01 -0.06 -0.03 0.02 0.04 0.01 0.01 -0.01 -0.06 0.13 0.02 -0.05 0.17 -0.05 -0.18 0.09 -0.12 -0.16 0.06 -0.14 -0.02 0.05 0.25 0.00 0.02 0.12 -0.01 -0.11 0.38 0.04 0.24 0.07 -0.00 0.19 0.03 0.02 0.28 0.04 0.06 -0.09 0.03 0.02 -0.08 0.07 0.04 -0.10 0.01 0.03 -0.04 -0.03 0.05 0.04 -0.08 -0.12 -0.09 -0.04 0.10 -0.15 0.05 0.08 0.02 -0.05 0.09 0.06 -0.03 0.32 0.03 0.07 -0.03 0.06 -0.00 -0.08 0.09 0.03 0.05 0.08 -0.12 0.05 0.05 -0.11 -0.16 -0.17 0.07 -0.17 -0.17 0.05 0.02 0.05 -0.09 -0.13 -0.15 0.09 -0.02 0.02 -0.01 -0.00 0.01 -0.04 0.20 0.04 0.07 0.13 -0.06 0.09 -0.06 0.21 0.01 -0.01 0.14 -0.07 -0.17 -0.19 0.11 -0.10 -0.12 0.02 -0.15 -0.23 0.15 -0.16 0.11 -0.02 -0.12 0.15 -0.00 -0.13 0.07 -0.03 0.18 0.12 0.03 0.17 0.08 0.05 0.15 0.11 -0.01 -0.07 -0.07 -0.06 -0.09 -0.07 -0.11 -0.09 -0.06 -0.04 -0.08 -0.06 -0.03 -0.01 -0.08 -0.07 0.01 -0.01 -0.06 -0.13 -0.15 -0.10 0.05 -0.08 0.13 -0.04 0.05 0.07 0.22 0.08 -0.05 0.20 -0.03 0.02 0.22 0.07 0.09 0.22 0.07 0.08 0.20 0.07 -0.05 0.20 0.05 0.10 0.12 -0.15 0.13 0.10 -0.14 0.09 -0.09 -0.08 -0.01 -0.09 -0.08 0.02 -0.15 0.08 0.10 -0.13 0.06 0.14 0.12 0.15 0.04 0.10 0.07 -0.02 0.14 0.02 0.15 -0.14 0.06 0.13 -0.14 0.06 0.10 -0.14 0.06 0.11 0.03 0.12 -0.15 0.01 0.13 -0.13 0.08 0.11 -0.16 -0.02 -0.00 -0.04 -0.01 0.07 -0.08 -0.11 -0.01 -0.03 0.02 -0.05 -0.02 -0.00 -0.00 -0.04 0.01 -0.00 -0.02 0.17 0.14 0.15 -0.04 0.01 0.26 0.06 -0.10 -0.11 -0.11 -0.04 -0.25 -0.15 0.03 -0.16 -0.00 0.03 -0.16 0.01 0.04 -0.12 -0.02 -0.15 -0.16 0.02 0.04 -0.04 -0.12 0.07 0.26 -0.08 0.05 0.24 0.07 0.08 0.07 0.03 0.02 0.04 0.12 -0.15 -0.12 0.10 -0.12 -0.14 0.03 0.09 0.00 0.02 0.06 -0.04 0.02 -0.01 0.08 0.05 -0.11 0.35 0.05 -0.11 0.20 0.05 -0.07 0.26 0.07 0.05 0.05 0.05 -0.01 0.10 0.03 0.03 -0.05 -0.02 0.08 0.02 -0.07 0.06 -0.06 -0.13 -0.01 -0.09 -0.01 0.02 0.26 0.12 0.24 -0.03 0.11 0.08 0.02 0.01 0.06 -0.01 0.19 0.17 0.04 -0.01 -0.06 0.06 -0.02 -0.27 -0.13 -0.06 -0.04 -0.09 0.12 -0.13 0.08 0.04 -0.09 0.04 0.11 -0.36 -0.04 0.19 -0.06 0.09 0.23 0.16 0.05 0.19 0.18 0.04 -0.09 -0.02 -0.10 -0.07 -0.00 -0.04 -0.07 -0.01 0.07 -0.09 0.02 0.08 -0.06 -0.00 -0.05 -0.00 0.09 -0.08 -0.11 -0.03 -0.04 0.07 0.07 -0.01 0.02 0.02 0.03 0.04 0.13 -0.03 -0.04 -0.17 -0.00 -0.04 -0.20 0.01 -0.07 -0.17 -0.03 0.05 0.01 0.04 -0.07 -0.03 -0.14 0.01 0.05 0.13 -0.02 0.06 0.18 0.22 -0.04 0.02 0.23 -0.03 0.04 -0.13 -0.11 -0.18 -0.04 0.12 0.03 -0.13 -0.09 -0.00 -0.04 0.22 0.06 -0.03 0.15 0.04 -0.14 0.04 -0.03 -0.07 0.01 0.01 -0.08 0.27 0.01 -0.15 0.03 0.01 -0.12 0.15 0.02 -0.03 0.10 0.01 -0.09 -0.08 -0.15 -0.03 -0.02 -0.08 -0.10 -0.13 -0.01 -0.12 -0.10 -0.02 0.14 -0.16 0.04 0.16 -0.17 -0.03 0.21 -0.20 0.08 0.02 -0.03 0.04 -0.01 -0.06 0.04 -0.00 0.01 0.07 0.15 -0.05 -0.21 0.13 -0.05 -0.19 0.07 -0.01 -0.14 0.03 -0.02 -0.09 0.03 -0.16 0.02 0.05 -0.14 -0.28 0.03 -0.07 0.05 0.00 0.20 -0.13 -0.01 0.13 -0.12 0.08 -0.12 -0.10 0.01 0.13 0.07 -0.07 -0.06 -0.01 0.09 0.12 0.34 0.14 -0.01 0.25 -0.07 0.04 -0.03 -0.11 0.06 -0.04 -0.03 0.30 0.19 -0.02 0.08 0.01 -0.03 0.14 0.07 0.00 0.12 0.03 0.09 -0.04 0.00 0.08 -0.07 0.04 -0.06 -0.10 -0.01 -0.06 -0.10 -0.01 -0.14 0.13 -0.10 -0.12 0.17 -0.09 -0.16 0.17 -0.13 -0.02 -0.05 0.11 -0.03 -0.06 0.08 -0.03 -0.04 0.11 0.01 -0.04 0.03 0.03 0.02 -0.03 0.00 0.01 0.15 -0.06 -0.03 0.01 -0.03 0.04 -0.01 -0.13 -0.04 0.05 0.02 -0.13 -0.00 -0.06 -0.05 0.01 -0.04 -0.01 0.02 0.24 -0.09 -0.04 0.05 0.00 -0.03 -0.14 -0.10 -0.00 0.00 0.03 0.03 0.01 -0.01 0.00 -0.01 0.03 -0.04 0.00 0.03 -0.00 -0.05 -0.01 0.05 -0.02 0.02 -0.03 -0.04 -0.04 -0.06 -0.03 -0.05 -0.12 0.13 -0.05 -0.01 0.09 -0.14 0.05 -0.21 -0.10 0.01 -0.29 0.01 0.05 0.02 0.05 -0.02 -0.00 0.01 0.00 0.03 0.06 -0.03 0.38 0.23 0.00 0.22 0.06 0.05 0.31 0.44 -0.21 -0.05 0.05 0.05 -0.00 0.04 -0.00 -0.03 0.05 0.06 -0.05 -0.06 -0.01 -0.07 -0.06 -0.05 -0.08 -0.09 -0.04 -0.09 -0.05 0.16 0.03 0.01 -0.02 0.03 -0.02 -0.01 -0.12 0.05 -0.00 0.01 -0.07 -0.01 0.17 0.19 0.02 0.12 -0.03 0.06 0.13 -0.11 0.05 -0.15 0.10 -0.07 -0.07 0.05 -0.07 0.06 0.00 0.03 -0.22 0.04 -0.07 -0.04 -0.13 -0.04 -0.05 -0.13 -0.09 -0.19 0.05 -0.00 -0.19 0.03 0.05 0.34 0.21 -0.03 0.42 0.09 -0.16 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.06 0.06 0.19 0.06 0.04 0.23 0.10 0.03 0.23 0.04 -0.07 -0.00 0.01 -0.03 -0.04 0.05 0.00 0.04 0.00 -0.03 -0.02 -0.05 -0.02 -0.03 -0.08 -0.02 -0.01 -0.06 -0.01 -0.04 -0.04 0.03 0.01 -0.04 -0.02 0.02 -0.01 -0.02 -0.03 0.03 0.01 -0.04 0.07 0.01 0.19 -0.02 0.02 -0.27 0.22 0.03 -0.25 0.15 -0.01 0.27 -0.27 0.06 0.14 -0.23 -0.04 -0.31 0.26 -0.01 0.36 -0.20 0.11 -0.11 0.06 -0.01 -0.04 0.03 -0.03 -0.02 0.03 0.02 -0.03 0.02 0.01 0.14 0.08 0.01 0.16 0.05 -0.01 0.03 0.11 -0.01 0.03 0.11 -0.03 -0.07 -0.04 0.09 0.06 0.05 -0.06 0.08 0.08 -0.00 0.08 0.00 -0.03 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.09 0.02 0.05 -0.03 0.01 0.09 -0.01 0.02 0.11 -0.01 0.03 0.12 -0.03 0.02 0.02 -0.07 -0.02 0.08 -0.09 0.02 0.06 0.02 0.05 0.08 -0.03 -0.09 -0.01 -0.01 0.01 0.02 0.07 -0.01 -0.05 0.07 -0.03 -0.04 -0.04 -0.05 -0.01 -0.13 -0.02 -0.09 0.07 0.00 -0.06 0.01 -0.01 -0.00 -0.05 -0.07 -0.01 -0.05 -0.08 0.01 0.04 -0.00 0.02 0.03 0.01 -0.07 -0.01 0.02 0.02 -0.01 0.02 0.02 -0.20 0.25 -0.14 -0.23 0.27 -0.06 -0.28 0.28 -0.17 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.00 -0.02 0.33 -0.21 -0.21 0.25 -0.18 -0.14 0.22 -0.15 -0.13 -0.04 -0.11 0.01 -0.05 -0.08 -0.04 -0.02 -0.02 0.15 -0.05 -0.08 -0.14 -0.04 -0.21 0.03 -0.01 -0.13 0.03 0.03 -0.03 -0.04 0.13 0.28 -0.10 -0.00 0.03 0.06 0.12 -0.06 0.03 0.12 0.15 -0.01 -0.09 -0.08 -0.02 -0.24 -0.02 -0.07 0.17 -0.17 0.12 0.09 0.06 0.04 0.14 0.43 -0.06 0.20 0.41 0.07 -0.03 -0.03 -0.04 -0.05 -0.06 -0.01 0.06 0.09 0.03 0.11 0.01 -0.04 -0.02 0.08 -0.05 -0.08 -0.01 -0.08 0.03 0.03 -0.00 0.02 -0.03 0.05 0.03 -0.03 0.06 0.02 -0.05 0.10 -0.03 0.05 0.05 -0.02 0.08 0.03 0.07 0.02 0.03 0.03 0.01 -0.01 0.08 0.07 0.02 0.01 -0.00 -0.01 0.07 -0.02 -0.00 0.03 0.01 0.00 0.05 0.05 0.02 -0.11 -0.04 -0.20 -0.12 -0.02 0.01 -0.01 -0.07 -0.03 0.03 -0.21 0.10 0.08 -0.27 0.01 0.02 -0.13 0.05 -0.04 -0.12 -0.01 -0.05 -0.09 -0.00 0.08 -0.09 0.10 -0.24 -0.00 -0.02 -0.08 -0.09 -0.04 -0.24 -0.05 -0.22 -0.19 -0.02 -0.06 -0.04 -0.04 -0.02 -0.08 0.01 -0.01 0.04 0.11 -0.02 0.02 0.07 -0.02 0.04 0.07 0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.03 0.21 0.26 0.16 0.07 0.22 0.35 0.26 0.19 -0.06 -0.04 0.04 0.00 -0.18 -0.13 -0.07 0.07 0.09 0.05 -0.14 0.14 0.06 0.01 0.02 0.00 0.06 0.06 0.05 0.28 -0.29 -0.29 0.01 -0.08 -0.00 0.02 0.07 0.09 -0.08 -0.02 -0.03 -0.08 0.01 -0.05 -0.02 0.02 -0.07 0.01 0.01 -0.06 -0.09 -0.03 -0.02 -0.05 -0.00 -0.07 0.06 -0.11 0.00 0.00 -0.08 -0.01 0.27 -0.22 -0.22 0.34 -0.18 -0.07 0.07 0.07 0.07 0.14 -0.02 0.01 -0.06 0.04 -0.03 -0.05 0.05 -0.05 -0.13 -0.07 0.04 -0.02 -0.04 0.02 -0.00 -0.02 0.02 -0.01 -0.06 0.03 0.07 0.12 0.22 0.13 0.02 0.20 0.03 0.09 0.12 -0.02 -0.04 0.01 0.04 -0.01 0.08 -0.04 -0.04 0.00 0.01 -0.07 -0.08 -0.06 -0.03 0.00 -0.04 -0.01 0.02 -0.07 0.06 -0.05 0.10 0.01 -0.04 0.10 0.02 -0.13 -0.10 0.16 -0.04 -0.10 0.23 -0.06 0.16 0.25 0.06 0.21 0.24 0.09 -0.10 0.10 0.00 0.07 0.19 -0.06 0.18 0.02 -0.02 0.09 0.07 0.02 -0.19 -0.03 -0.15 -0.18 -0.03 -0.13 0.00 -0.03 -0.10 -0.02 0.00 0.02 -0.21 -0.19 0.02 -0.15 -0.07 0.05 -0.24 -0.07 -0.09 0.03 0.03 0.06 0.01 0.02 -0.02 0.02 0.05 0.05 0.20 -0.06 0.16 0.11 -0.07 0.27 0.09 -0.03 0.15 -0.04 -0.01 0.02 -0.09 -0.05 -0.03 -0.01 0.02 0.03 -0.08 0.02 0.01 -0.03 -0.02 0.01 -0.03 0.03 -0.00 0.12 -0.09 -0.04 -0.04 0.11 0.11 0.17 -0.10 -0.29 0.06 -0.15 0.06 0.05 -0.13 0.08 0.11 0.11 0.27 0.07 0.10 0.18 0.08 -0.14 0.05 0.10 0.10 0.22 -0.12 0.10 0.08 -0.00 0.03 0.05 0.14 -0.02 0.05 0.13 -0.05 0.07 0.16 -0.17 -0.26 0.08 -0.06 -0.19 -0.07 -0.08 0.01 -0.06 -0.05 0.03 -0.05 -0.00 -0.04 -0.06 0.17 -0.11 -0.04 0.22 -0.23 -0.06 0.13 -0.01 0.01 0.07 -0.12 0.03 0.07 -0.15 0.05 0.06 -0.13 0.02 -0.01 -0.01 0.02 0.00 -0.03 0.02 -0.00 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.00 0.04 -0.11 0.03 0.05 0.09 0.07 0.05 -0.01 0.13 -0.03 -0.11 -0.10 0.13 0.20 -0.15 0.10 0.13 -0.07 -0.19 -0.08 0.14 -0.24 -0.08 0.08 0.13 0.10 -0.08 -0.15 -0.06 0.13 0.05 -0.06 0.11 -0.01 -0.03 0.05 -0.07 -0.03 -0.08 -0.07 -0.03 -0.07 0.07 -0.13 -0.12 0.01 -0.06 -0.17 0.08 0.18 -0.03 0.03 0.09 -0.06 0.21 0.23 -0.05 -0.07 0.11 -0.10 -0.06 0.14 -0.16 -0.07 0.08 -0.02 -0.09 -0.15 0.23 -0.06 -0.15 0.20 -0.11 -0.15 0.24 -0.10 0.07 0.02 -0.06 0.04 0.14 -0.07 0.01 -0.12 -0.11 0.08 -0.04 -0.12 0.07 0.01 -0.11 0.02 0.05 0.11 0.02 0.05 -0.13 0.01 -0.15 0.07 0.03 -0.02 0.27 0.07 -0.09 0.32 -0.12 -0.17 0.12 -0.06 0.01 0.14 -0.06 0.02 0.10 0.09 -0.13 0.13 -0.06 0.03 -0.25 0.13 -0.15 -0.14 0.07 -0.08 0.07 -0.07 -0.06 0.08 -0.05 -0.09 -0.00 0.08 -0.01 0.00 0.06 0.02 0.15 -0.14 0.09 0.16 -0.14 0.09 0.12 -0.16 0.09 0.02 -0.05 0.11 0.03 -0.05 0.08 0.03 -0.02 0.01 0.03 -0.19 0.10 0.07 -0.17 0.05 0.05 -0.18 0.14 -0.10 0.02 0.01 -0.03 0.00 0.18 -0.11 -0.03 -0.13 -0.09 0.00 -0.12 -0.14 0.07 -0.01 -0.14 0.14 -0.01 -0.04 -0.05 -0.07 0.12 0.09 0.13 -0.03 -0.04 0.09 -0.14 -0.03 0.07 -0.17 0.13 0.09 -0.16 -0.08 -0.05 -0.11 -0.07 0.04 -0.04 -0.02 0.07 -0.15 -0.07 -0.02 0.19 0.02 0.13 0.06 0.09 0.07 0.02 -0.02 -0.03 0.01 -0.02 -0.07 0.09 -0.07 0.06 0.04 0.00 -0.01 0.26 -0.04 0.10 0.20 -0.12 0.15 0.42 0.19 -0.06 -0.02 0.10 -0.11 -0.00 0.12 -0.08 -0.01 0.05 -0.03 0.21 0.03 -0.09 0.16 0.01 -0.01 0.11 0.06 -0.08 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.05 -0.00 0.15 0.09 0.12 -0.08 0.10 0.36 -0.01 0.11 0.15 0.11 0.02 -0.03 0.04 0.04 0.13 0.08 0.06 -0.20 0.14 0.04 -0.16 0.24 0.01 0.00 0.10 0.05 0.03 -0.14 0.07 0.33 -0.09 0.04 0.25 -0.03 -0.01 -0.02 -0.05 -0.05 -0.00 -0.00 0.02 0.16 0.01 0.01 0.19 -0.08 -0.07 -0.00 -0.05 -0.04 -0.04 -0.18 -0.23 0.11 0.05 -0.01 -0.31 0.03 -0.03 -0.12 0.05 -0.05 -0.21 -0.01 -0.02 0.04 -0.02 -0.06 0.07 -0.01 -0.04 -0.01 0.02 -0.02 0.00 0.01 0.01 -0.01 0.01 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.02 -0.10 0.08 -0.16 0.11 -0.16 0.26 0.04 0.00 -0.02 0.06 -0.06 -0.04 0.06 -0.01 -0.20 0.06 0.03 -0.09 -0.03 -0.03 -0.00 0.07 0.01 -0.24 -0.04 0.01 -0.16 0.01 -0.02 -0.16 -0.01 0.01 0.01 -0.02 0.01 0.01 0.18 -0.26 0.26 0.09 -0.13 0.24 -0.06 -0.03 -0.01 -0.05 0.00 0.00 -0.08 -0.01 -0.02 -0.21 0.30 0.09 -0.18 0.34 0.04 -0.18 0.25 0.08 -0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.78 0.20 0.31 -0.01 0.00 -0.02 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.04 0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 0.01 0.09 0.05 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.02 -0.04 -0.02 -0.00 -0.19 -0.34 0.24 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.02 0.04 -0.03 -0.01 -0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.03 -0.05 -0.07 0.06 -0.05 -0.00 -0.09 0.00 -0.01 -0.00 -0.01 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 0.01 -0.03 -0.04 -0.02 -0.03 -0.03 0.00 0.00 -0.04 -0.04 0.03 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.02 -0.02 0.07 0.16 0.00 -0.00 -0.00 0.08 0.04 -0.04 -0.02 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 0.01 -0.04 0.06 -0.07 -0.02 -0.03 0.06 -0.06 0.02 0.30 0.22 0.73 -0.51 0.00 -0.01 -0.00 0.03 0.02 0.00 0.02 -0.05 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.06 0.02 -0.05 0.00 0.04 0.02 0.00 -0.04 0.05 0.04 -0.01 0.07 0.08 0.00 -0.19 0.45 0.56 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.04 -0.01 0.13 0.00 -0.00 0.00 0.01 -0.00 0.01 0.13 0.05 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.05 0.01 -0.05 -0.02 0.12 0.27 -0.40 0.00 0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.01 0.03 0.03 -0.02 0.04 -0.04 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.00 0.02 -0.02 -0.01 0.04 -0.00 0.04 -0.24 0.07 -0.14 0.01 -0.19 0.02 0.01 -0.02 -0.04 -0.18 0.04 -0.11 0.08 0.14 0.09 -0.04 -0.14 0.09 0.20 -0.05 0.09 0.18 -0.05 0.06 -0.37 -0.47 0.03 0.03 0.03 -0.00 0.03 -0.00 0.02 -0.00 -0.02 0.05 -0.00 -0.11 0.00 -0.00 0.01 0.08 -0.05 0.01 -0.10 -0.19 0.09 -0.07 -0.07 0.02 -0.04 -0.03 0.00 -0.06 -0.02 -0.10 -0.04 0.05 0.02 -0.14 -0.20 0.27 0.01 0.01 -0.00 0.09 -0.09 -0.01 0.02 -0.01 0.01 0.07 0.11 0.09 -0.13 0.04 -0.06 0.00 -0.01 0.00 -0.07 -0.09 -0.00 -0.07 0.10 0.04 -0.01 -0.04 0.01 -0.01 0.18 -0.10 0.03 0.03 0.23 0.04 0.01 -0.02 0.12 -0.01 0.13 -0.18 -0.09 -0.03 -0.09 0.19 -0.05 0.22 -0.13 -0.02 0.28 -0.10 0.06 0.21 -0.11 -0.11 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.05 -0.22 -0.11 0.01 0.00 -0.02 -0.15 0.12 0.07 -0.23 0.07 -0.08 0.16 0.14 0.01 -0.00 -0.01 0.02 0.17 -0.10 0.03 0.02 -0.00 0.00 -0.01 -0.11 0.18 -0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.09 0.02 -0.01 -0.08 -0.11 -0.28 0.41 0.19 -0.04 0.01 0.00 -0.00 -0.05 -0.06 -0.00 -0.03 0.10 -0.08 -0.05 0.01 0.00 -0.00 0.04 -0.06 -0.00 0.01 0.03 -0.03 0.01 0.00 -0.04 -0.01 0.02 0.03 0.05 0.02 0.03 -0.06 0.01 -0.02 0.04 -0.01 -0.00 0.01 0.02 -0.03 0.02 0.02 -0.01 -0.01 0.00 -0.05 -0.06 0.03 0.00 -0.00 0.00 0.05 -0.23 -0.08 0.01 -0.01 -0.01 -0.17 0.14 0.10 -0.18 0.16 -0.14 0.19 0.15 -0.02 0.00 -0.00 0.00 0.09 -0.05 0.03 -0.00 0.01 0.00 -0.01 0.01 -0.03 0.00 0.01 0.00 -0.03 0.05 -0.09 -0.04 -0.00 -0.00 -0.06 -0.26 -0.43 0.62 -0.04 0.16 0.00 -0.00 -0.00 0.06 0.06 -0.00 0.04 -0.09 0.08 -0.00 -0.00 -0.00 0.00 -0.04 0.02 0.01 -0.02 -0.06 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.02 -0.01 -0.05 -0.00 -0.04 -0.04 -0.05 -0.14 -0.06 -0.05 0.01 -0.05 0.00 -0.01 0.01 -0.01 -0.15 0.47 0.26 0.01 -0.01 0.00 -0.05 0.05 0.07 0.45 -0.34 0.31 0.03 0.02 -0.12 -0.02 -0.01 -0.02 -0.11 0.03 0.07 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.01 -0.10 -0.21 0.29 0.00 0.06 -0.00 -0.00 0.01 -0.02 -0.02 0.05 0.01 0.05 -0.18 0.01 0.00 -0.00 0.00 0.06 -0.03 0.00 0.03 0.07 0.03 0.02 -0.02 0.01 -0.03 -0.01 -0.01 0.04 -0.02 0.04 0.01 0.04 -0.06 -0.03 0.00 -0.09 -0.03 -0.05 0.02 0.10 0.13 0.04 -0.09 -0.01 -0.02 0.10 -0.00 0.00 0.01 0.00 0.07 -0.08 -0.15 -0.00 -0.00 -0.00 -0.08 0.03 -0.02 -0.22 -0.12 0.07 0.08 0.06 0.06 0.00 0.01 0.01 0.03 -0.01 0.09 -0.01 -0.01 -0.00 0.02 0.03 -0.04 0.00 0.01 0.00 0.24 -0.30 0.02 0.01 -0.00 0.00 -0.03 -0.07 0.02 0.06 0.03 -0.01 0.01 -0.01 -0.00 -0.35 -0.38 -0.03 -0.26 0.51 -0.14 0.01 0.00 -0.01 0.01 0.07 -0.05 0.01 0.04 0.12 0.04 0.06 0.01 -0.03 -0.08 -0.01 -0.07 0.05 -0.05 0.11 0.04 0.02 -0.04 -0.06 0.05 -0.08 -0.11 0.00 -0.04 -0.13 -0.17 -0.19 -0.12 -0.08 0.04 -0.07 -0.00 -0.00 -0.01 0.00 -0.06 -0.03 0.15 -0.00 -0.00 0.01 -0.06 0.03 -0.02 0.19 0.38 -0.26 0.02 0.03 -0.11 0.02 0.01 -0.00 -0.02 0.03 0.20 -0.00 0.02 0.00 0.09 0.08 0.19 0.00 -0.00 -0.00 -0.03 0.04 -0.01 0.01 0.00 -0.00 -0.03 -0.02 0.07 -0.09 -0.03 0.00 -0.01 0.01 0.01 0.08 0.09 0.08 0.11 -0.06 -0.35 0.00 -0.01 0.01 -0.19 -0.10 0.26 0.05 -0.14 -0.36 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 0.02 0.02 -0.01 -0.00 0.01 0.03 -0.02 0.00 0.01 0.03 0.09 0.12 -0.06 -0.17 -0.05 0.39 0.17 -0.14 0.00 0.00 0.01 0.08 0.02 -0.19 -0.01 -0.01 0.00 -0.11 0.00 -0.14 -0.18 -0.13 0.08 0.02 0.03 -0.06 0.00 0.00 0.01 -0.03 0.01 0.19 -0.01 -0.01 -0.00 -0.03 -0.01 -0.08 0.00 -0.01 -0.01 -0.23 0.32 0.49 -0.00 0.00 0.00 -0.04 -0.07 0.02 0.06 0.02 0.00 -0.00 -0.00 0.01 0.10 0.12 -0.11 0.08 -0.07 -0.16 -0.00 0.00 -0.01 0.07 0.10 -0.14 0.04 0.06 0.20 -0.04 -0.01 -0.06 0.02 0.01 0.06 0.02 0.09 0.01 -0.04 -0.06 0.04 0.03 -0.04 -0.09 0.07 -0.01 -0.04 -0.05 -0.10 -0.13 0.09 0.12 0.05 0.37 0.26 -0.15 -0.00 -0.00 -0.01 -0.08 -0.03 0.19 -0.01 -0.01 -0.00 -0.01 -0.06 -0.13 0.18 0.15 -0.10 -0.05 -0.04 0.02 -0.00 0.00 -0.00 0.04 -0.02 -0.16 0.01 0.01 0.00 0.02 0.01 0.06 -0.00 -0.01 -0.02 -0.06 0.09 0.52 -0.00 -0.00 0.01 -0.00 0.01 0.03 0.03 0.11 -0.07 0.01 -0.01 0.00 -0.13 -0.14 -0.09 -0.12 0.17 0.10 -0.00 0.00 0.01 -0.07 -0.14 0.16 -0.06 -0.07 -0.24 0.04 -0.01 -0.09 0.13 -0.08 0.02 -0.08 0.11 0.04 -0.00 0.03 0.11 -0.11 -0.05 -0.13 -0.16 -0.08 -0.20 0.02 0.11 0.16 0.10 0.03 0.03 -0.14 -0.09 0.05 0.01 -0.00 0.00 0.08 0.05 -0.19 0.00 0.01 -0.01 0.13 -0.05 0.05 -0.16 -0.12 0.06 -0.08 -0.08 0.05 0.00 0.01 0.00 -0.07 0.04 -0.06 0.00 -0.02 -0.01 0.08 0.08 0.00 -0.01 -0.01 0.01 -0.13 0.16 -0.16 0.01 -0.00 0.00 0.02 0.01 0.00 -0.04 -0.04 0.02 -0.01 0.01 -0.01 0.26 0.29 -0.05 0.15 -0.39 0.32 0.00 -0.00 -0.01 -0.05 0.19 -0.05 0.10 0.04 0.19 0.06 -0.07 -0.01 0.15 -0.00 -0.11 0.00 -0.14 0.16 -0.10 0.07 -0.00 -0.13 0.15 -0.04 -0.23 0.12 -0.17 0.02 -0.09 -0.11 -0.11 -0.01 -0.03 0.16 0.01 -0.05 0.00 0.00 -0.00 -0.03 -0.18 0.10 -0.00 -0.01 0.01 -0.14 0.06 -0.03 0.02 0.20 -0.14 0.07 0.07 -0.12 0.01 0.01 0.00 -0.01 0.01 0.06 0.01 0.00 -0.01 0.15 0.12 0.23 -0.01 -0.00 -0.01 0.01 -0.02 0.16 0.02 -0.01 -0.00 -0.03 -0.13 -0.06 0.16 -0.08 0.09 0.00 0.00 0.01 -0.09 -0.10 0.07 -0.03 0.15 -0.23 0.02 -0.01 0.00 -0.24 -0.11 0.34 -0.10 -0.07 -0.28 0.03 0.00 0.04 -0.02 -0.02 -0.04 -0.03 -0.04 -0.03 0.06 0.06 -0.01 -0.04 -0.01 0.06 -0.06 0.07 0.01 0.01 -0.04 -0.05 0.28 0.16 0.09 0.02 0.18 -0.03 -0.00 0.01 -0.01 -0.07 0.07 0.14 0.00 -0.00 -0.01 -0.07 0.01 -0.10 0.15 -0.10 0.09 0.10 0.06 0.23 -0.02 -0.02 -0.02 0.08 -0.06 -0.26 -0.00 0.00 -0.00 0.04 0.03 0.08 -0.00 -0.00 -0.00 -0.01 0.02 0.14 -0.01 0.00 -0.00 -0.06 -0.11 -0.03 0.13 -0.00 0.03 0.02 0.00 -0.01 -0.01 -0.01 -0.19 -0.10 -0.07 0.67 0.01 -0.00 -0.00 -0.07 -0.04 0.10 -0.09 0.01 -0.04 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.03 -0.20 0.06 0.01 0.04 0.06 0.11 -0.07 0.01 0.02 0.08 -0.02 -0.00 -0.02 0.01 0.06 0.17 -0.16 0.01 0.01 -0.01 0.43 -0.19 0.16 -0.02 0.16 -0.12 -0.37 -0.33 -0.01 0.00 0.01 0.00 -0.23 0.13 0.00 0.00 -0.01 -0.00 0.05 0.06 0.04 0.00 -0.00 -0.00 0.02 -0.02 0.07 -0.03 0.01 0.00 0.08 0.08 -0.24 0.25 0.09 -0.00 0.00 0.00 0.00 -0.06 -0.06 -0.09 -0.06 0.08 0.06 -0.01 0.00 -0.00 -0.07 0.10 0.02 0.23 -0.09 -0.08 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 0.01 -0.03 -0.03 -0.01 0.04 0.02 -0.02 0.02 -0.11 -0.00 0.01 0.03 0.04 0.10 -0.37 -0.06 -0.25 0.20 0.04 -0.01 -0.00 0.01 0.05 0.25 -0.15 -0.00 -0.00 -0.01 -0.13 0.02 -0.16 0.03 0.02 0.00 0.22 0.15 0.42 -0.01 -0.01 -0.02 -0.06 0.02 0.25 0.00 -0.01 -0.01 0.14 0.14 0.15 0.01 -0.01 0.01 -0.03 0.05 -0.08 0.01 -0.01 0.01 -0.00 0.01 0.06 -0.08 0.01 -0.02 -0.00 0.00 0.01 0.03 0.05 -0.25 -0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.20 0.09 0.16 0.14 -0.08 -0.12 -0.01 0.00 0.00 -0.03 0.01 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.00 0.03 0.08 -0.02 0.02 0.01 0.01 -0.04 0.04 0.00 -0.00 -0.04 0.01 0.02 0.03 -0.00 0.05 -0.18 -0.06 -0.00 0.00 -0.00 0.16 -0.06 0.09 -0.24 -0.37 0.25 -0.13 -0.11 -0.05 0.00 0.01 0.01 0.06 -0.02 -0.01 -0.00 -0.00 -0.01 0.23 0.23 0.28 0.00 0.00 0.00 -0.07 0.10 -0.03 -0.01 0.00 -0.00 0.02 0.03 -0.05 0.03 0.01 0.00 -0.00 -0.01 0.00 0.03 0.03 0.01 0.02 -0.01 -0.10 0.02 -0.01 -0.03 -0.33 -0.07 0.39 -0.35 0.10 -0.03 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.01 0.00 0.01 0.17 -0.01 -0.03 -0.09 -0.12 0.02 -0.09 -0.03 -0.25 0.23 0.04 0.00 0.01 -0.00 -0.03 -0.13 0.09 -0.00 0.01 -0.02 0.24 -0.14 -0.03 0.01 -0.04 0.03 -0.08 -0.12 0.43 0.00 0.01 -0.01 0.06 -0.02 0.05 0.00 0.02 0.01 -0.20 -0.20 -0.18 0.02 -0.02 0.00 -0.12 0.17 -0.06 -0.01 0.00 0.00 0.02 0.01 -0.09 0.10 0.02 0.01 -0.01 -0.01 0.02 0.02 0.03 -0.16 0.02 0.06 -0.28 0.01 0.01 0.01 0.21 -0.29 -0.07 -0.26 0.06 -0.05 0.01 -0.01 -0.00 0.02 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 0.08 -0.01 -0.02 -0.08 -0.11 -0.00 -0.36 -0.08 0.09 -0.12 -0.00 0.01 -0.00 0.01 0.08 0.13 -0.17 0.00 -0.00 0.01 -0.03 0.04 0.08 -0.10 -0.07 0.05 -0.05 -0.02 -0.31 -0.01 0.01 -0.00 -0.14 0.07 0.36 0.01 0.02 0.01 -0.16 -0.17 -0.15 -0.01 0.01 0.01 0.08 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.03 -0.01 0.00 0.01 0.02 -0.02 -0.00 0.00 -0.12 -0.06 -0.03 0.38 0.00 0.01 0.00 0.07 -0.34 0.11 -0.25 0.00 -0.21 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.09 0.03 -0.00 -0.00 -0.00 0.13 0.04 0.05 -0.06 -0.23 0.07 -0.00 0.00 0.00 0.01 0.03 -0.02 -0.00 -0.00 -0.00 -0.06 0.10 0.19 -0.01 -0.01 0.01 0.06 0.07 -0.18 -0.01 -0.00 0.01 -0.02 0.01 -0.10 0.00 0.00 0.00 -0.04 -0.04 -0.05 0.04 0.00 0.01 -0.40 0.59 -0.18 0.01 -0.00 -0.01 0.04 0.06 0.01 -0.12 -0.08 0.03 0.01 -0.02 0.00 -0.15 -0.17 -0.14 -0.19 0.31 0.04 -0.00 0.00 0.00 -0.01 -0.01 0.02 0.09 -0.06 -0.10 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.01 0.02 0.28 -0.07 0.02 0.03 0.04 -0.04 -0.23 -0.07 -0.05 -0.01 0.02 -0.01 -0.02 -0.01 -0.10 -0.14 0.24 0.00 -0.00 0.00 0.10 -0.03 0.09 0.21 0.25 -0.18 -0.10 -0.07 -0.14 -0.00 0.02 -0.01 0.10 -0.05 0.26 -0.02 -0.01 -0.01 0.18 0.19 0.22 0.01 0.00 0.01 -0.05 0.08 -0.05 -0.00 0.01 -0.01 -0.05 -0.07 0.03 0.00 -0.02 0.02 0.01 0.00 -0.00 -0.03 -0.03 -0.22 -0.08 0.08 0.16 0.01 -0.01 -0.00 0.07 0.16 -0.16 -0.17 0.17 0.38 0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.02 0.05 0.39 -0.06 0.01 -0.01 -0.01 0.17 0.13 0.09 -0.01 -0.06 0.01 0.01 -0.04 0.02 0.13 0.46 -0.36 0.01 0.01 0.01 -0.08 -0.00 -0.16 -0.00 0.19 -0.15 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.19 0.09 -0.26 -0.01 0.00 -0.00 0.07 0.08 0.11 0.00 -0.00 0.00 -0.03 0.04 -0.05 -0.00 0.01 -0.00 -0.13 -0.18 0.06 0.07 -0.01 0.03 -0.01 -0.00 0.01 -0.02 -0.02 0.11 0.02 0.02 -0.19 0.00 -0.00 -0.00 0.04 -0.12 0.01 -0.24 0.09 0.09 0.05 -0.08 0.13 0.24 -0.10 -0.15 -0.07 0.25 -0.16 -0.24 -0.16 -0.06 0.06 0.10 0.35 -0.03 -0.21 0.36 -0.01 0.01 0.02 -0.08 0.20 0.02 0.01 0.05 -0.02 0.00 0.03 -0.01 -0.01 -0.14 0.05 -0.00 0.00 -0.01 0.05 -0.02 0.01 -0.09 -0.21 0.15 -0.01 -0.02 0.11 -0.00 -0.01 -0.00 0.08 -0.05 -0.12 0.01 -0.01 -0.00 -0.02 -0.02 -0.06 -0.01 -0.01 -0.00 -0.02 0.02 0.04 -0.02 0.01 -0.01 -0.03 -0.03 -0.03 0.08 -0.03 0.04 -0.00 -0.00 -0.00 0.03 0.03 0.10 0.03 -0.05 -0.04 -0.01 -0.00 -0.00 -0.19 0.13 0.13 0.24 -0.11 -0.15 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.02 0.12 0.02 0.01 -0.00 -0.01 0.07 -0.06 0.00 0.21 -0.11 -0.05 -0.00 -0.01 0.01 0.03 0.13 -0.08 -0.03 -0.01 -0.04 0.07 0.15 0.56 0.04 0.06 -0.04 0.21 0.17 0.31 -0.01 -0.01 -0.00 0.07 -0.04 0.01 -0.01 -0.00 -0.00 0.07 0.07 0.10 -0.00 0.01 -0.01 0.04 -0.04 0.17 0.00 -0.02 -0.00 0.27 0.36 -0.19 -0.09 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.17 0.02 -0.04 -0.02 0.00 -0.00 0.00 0.08 -0.06 -0.05 -0.10 0.04 0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.00 0.01 -0.22 -0.07 -0.09 0.09 -0.14 -0.01 0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.00 0.02 -0.01 0.09 -0.11 -0.19 0.00 0.03 -0.02 -0.04 -0.05 0.33 0.01 -0.00 -0.02 0.01 -0.01 0.22 0.00 -0.00 0.00 -0.02 -0.02 -0.04 0.01 -0.01 -0.01 -0.14 0.20 -0.05 -0.00 0.01 0.00 -0.08 -0.10 0.04 0.05 0.03 -0.00 0.01 0.01 -0.04 -0.12 -0.17 0.69 -0.07 0.03 0.26 0.00 -0.00 -0.00 -0.05 0.04 0.03 -0.01 0.01 0.03 -0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.15 0.10 0.02 -0.00 -0.01 -0.15 0.07 -0.03 -0.11 0.13 0.01 0.01 -0.01 -0.00 -0.02 -0.10 0.06 0.01 0.00 0.02 -0.21 -0.01 -0.37 -0.03 0.05 -0.05 0.07 0.07 -0.10 0.02 -0.01 0.00 -0.37 0.19 -0.02 -0.01 -0.00 -0.00 0.07 0.07 0.10 0.00 -0.01 0.00 -0.04 0.05 -0.06 -0.01 -0.03 0.02 0.34 0.44 -0.27 0.03 0.08 -0.06 0.01 0.00 -0.00 -0.02 -0.03 0.04 -0.02 0.01 0.08 0.01 0.01 -0.00 0.09 -0.06 -0.05 -0.21 0.11 0.12 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.01 0.06 -0.07 0.14 0.07 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 -0.04 0.00 -0.00 0.01 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 0.02 -0.03 -0.07 -0.07 -0.15 0.11 -0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.08 -0.04 0.03 -0.03 -0.00 -0.01 0.27 0.27 0.42 -0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.00 -0.06 -0.08 0.05 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 0.03 -0.02 0.02 0.03 0.48 -0.34 -0.33 0.16 -0.13 -0.26 0.04 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.02 0.00 -0.07 0.01 -0.00 -0.01 -0.46 0.23 -0.07 -0.31 0.50 -0.00 0.01 -0.00 0.00 0.03 0.05 -0.06 0.00 -0.02 -0.01 0.04 0.11 0.40 -0.08 0.02 -0.03 0.07 0.05 -0.07 0.02 -0.01 0.00 -0.21 0.11 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.02 -0.02 -0.03 0.05 0.13 0.01 0.01 -0.02 -0.12 -0.14 0.12 -0.06 -0.08 0.04 0.01 0.00 -0.00 -0.02 -0.04 0.06 -0.01 -0.01 0.11 -0.00 0.00 0.00 0.04 -0.04 -0.02 0.00 -0.01 -0.03 -0.04 -0.06 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.06 0.37 -0.02 -0.01 0.01 0.01 -0.25 0.10 -0.03 -0.10 0.14 0.01 -0.00 -0.00 0.01 0.06 0.23 -0.17 0.00 0.00 0.02 -0.00 -0.07 -0.18 -0.00 0.00 0.00 -0.06 -0.03 -0.19 -0.01 0.00 0.01 0.54 -0.29 0.09 0.00 -0.00 0.00 -0.02 -0.02 -0.03 0.00 -0.01 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.20 0.25 -0.16 0.02 0.04 -0.03 0.01 -0.00 -0.00 -0.01 -0.02 -0.03 -0.02 0.02 0.03 -0.01 -0.01 0.00 -0.07 0.05 0.03 0.20 -0.10 -0.11 -0.06 0.43 -0.14 0.06 -0.06 -0.02 0.02 -0.09 0.05 -0.04 -0.08 -0.00 -0.01 -0.02 0.06 0.05 -0.16 0.19 -0.01 0.03 0.03 -0.27 0.23 -0.01 -0.25 0.38 0.01 0.00 -0.02 0.00 0.05 0.27 -0.15 0.00 -0.01 0.01 0.02 0.03 0.14 0.00 0.04 -0.02 -0.01 -0.00 -0.22 -0.00 -0.01 -0.00 0.25 -0.15 0.04 -0.00 0.00 -0.00 0.02 -0.00 0.02 0.02 -0.02 -0.01 -0.05 0.06 0.06 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.08 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 0.05 -0.03 -0.02 0.23 0.01 0.00 -0.01 -0.02 -0.03 0.04 -0.11 0.05 0.07 0.42 0.11 -0.02 -0.10 0.03 0.04 -0.02 -0.01 -0.00 -0.09 -0.07 -0.02 -0.01 -0.03 0.01 -0.24 0.32 -0.49 0.00 0.01 0.01 -0.15 0.12 -0.01 0.09 -0.14 0.00 0.00 0.01 -0.00 -0.01 -0.03 0.03 -0.00 0.01 0.00 -0.03 -0.04 -0.16 -0.05 -0.07 0.05 0.01 0.01 0.06 0.01 -0.01 -0.00 -0.05 0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.04 -0.05 -0.01 0.00 0.01 -0.04 0.07 -0.05 -0.01 -0.01 0.01 0.19 0.25 -0.15 0.10 0.04 -0.02 0.01 -0.01 0.00 0.02 0.03 -0.10 -0.03 0.03 0.07 -0.01 -0.00 0.02 0.01 0.02 -0.03 0.25 -0.13 -0.15 -0.08 0.03 -0.05 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 -0.03 0.03 0.11 0.65 -0.08 -0.01 0.03 0.03 0.12 -0.13 -0.00 -0.06 0.08 0.00 -0.00 0.02 -0.01 -0.05 -0.22 0.15 0.00 -0.00 -0.00 -0.04 0.04 0.05 -0.05 -0.14 0.10 0.02 0.02 -0.03 0.01 0.00 0.00 -0.37 0.20 -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 0.03 0.03 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.11 0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.05 0.11 -0.02 0.35 -0.17 -0.17 0.05 -0.02 -0.00 -0.02 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.06 -0.11 -0.04 0.00 -0.01 -0.01 0.55 -0.26 0.09 -0.24 0.38 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.02 0.01 -0.01 0.01 -0.06 0.04 0.04 0.05 -0.01 0.01 -0.03 -0.01 -0.32 -0.03 0.01 -0.00 0.15 -0.08 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.04 0.06 0.05 -0.00 -0.00 0.00 0.04 0.06 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.47 0.06 -0.08 -0.08 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.02 -0.02 0.27 0.72 0.07 -0.05 -0.07 0.00 -0.01 -0.04 -0.03 -0.05 -0.04 -0.01 -0.07 -0.32 0.16 0.06 -0.02 0.02 0.01 0.02 0.06 -0.11 -0.02 -0.03 0.11 -0.02 0.00 0.02 -0.01 -0.05 -0.16 0.13 -0.00 -0.00 -0.00 -0.01 0.02 0.04 -0.05 -0.11 0.07 0.02 0.01 -0.04 0.00 -0.01 0.01 -0.23 0.17 -0.03 -0.01 -0.00 -0.00 0.04 0.03 0.02 0.01 -0.00 0.00 0.02 -0.05 0.02 -0.00 0.01 -0.00 0.02 -0.07 -0.00 -0.08 -0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.04 0.09 0.01 -0.04 0.02 -0.02 0.00 0.01 -0.04 0.06 -0.02 0.15 -0.07 -0.08 0.10 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.06 0.00 -0.04 0.51 0.15 0.81 -0.01 0.00 0.00 -0.01 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.05 0.02 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.11 0.10 0.06 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 -0.00 -0.01 -0.00 -0.54 0.24 0.26 -0.00 -0.01 -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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 0.01 -0.05 -0.18 -0.48 0.55 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.04 -0.03 -0.05 -0.00 -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 -0.01 0.02 -0.02 0.02 -0.00 -0.00 -0.00 -0.04 -0.11 -0.03 -0.03 -0.03 0.01 0.00 -0.00 -0.00 -0.02 0.03 0.04 -0.01 -0.00 0.01 0.13 -0.10 -0.04 -0.05 0.00 -0.01 0.11 0.11 -0.05 0.00 0.01 0.01 0.02 -0.01 -0.12 -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 -0.05 0.04 0.39 0.63 0.50 -0.18 0.26 0.00 0.01 0.00 -0.04 -0.04 -0.01 0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.00 0.00 0.10 0.30 0.09 -0.16 -0.15 0.06 -0.04 0.02 0.02 0.19 -0.30 -0.41 -0.01 0.00 0.00 0.06 -0.05 -0.03 0.50 -0.04 0.09 0.05 0.04 -0.02 -0.00 -0.02 -0.02 -0.07 0.03 0.30 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 0.18 -0.00 -0.00 -0.00 0.00 0.04 0.06 0.05 -0.01 0.02 0.00 0.02 0.01 -0.14 -0.15 -0.07 0.10 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.15 -0.08 -0.12 -0.01 -0.13 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 -0.50 -0.42 0.20 0.02 -0.01 -0.01 -0.07 0.11 0.15 0.02 0.00 -0.00 -0.15 0.08 -0.03 -0.19 0.01 -0.03 -0.13 -0.12 0.06 -0.00 0.00 0.00 0.04 -0.02 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 -0.05 0.03 -0.01 0.59 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.05 -0.06 -0.02 0.04 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 0.04 0.00 0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.02 0.07 0.02 -0.07 -0.02 0.01 -0.01 0.00 0.01 0.05 -0.06 -0.10 0.02 0.00 -0.01 -0.18 0.12 0.04 0.11 -0.00 0.02 -0.14 -0.13 0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.04 -0.05 0.09 -0.01 -0.00 -0.01 0.02 0.09 0.12 0.08 -0.04 0.05 -0.01 -0.05 -0.01 0.45 0.46 0.16 -0.30 0.48 0.06 0.01 -0.01 0.01 0.01 0.15 -0.08 -0.12 -0.02 -0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.00 0.01 -0.05 -0.10 -0.03 0.05 0.03 -0.01 0.02 -0.01 -0.00 -0.04 0.12 0.09 0.01 0.00 -0.00 -0.12 0.08 0.03 -0.18 -0.01 -0.01 -0.10 -0.09 0.05 0.00 0.01 0.01 0.04 -0.02 -0.10 -0.00 -0.01 0.00 0.02 0.04 -0.06 -0.00 -0.00 0.00 -0.01 0.02 -0.06 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 -0.13 -0.14 -0.05 0.09 -0.14 -0.01 0.02 -0.03 0.04 0.03 0.53 -0.30 -0.42 -0.05 -0.48 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.09 0.10 0.05 -0.12 -0.08 0.04 0.02 -0.01 -0.01 -0.06 0.12 0.14 -0.05 -0.00 0.02 0.49 -0.33 -0.12 -0.19 0.01 -0.03 0.39 0.37 -0.20 -0.00 -0.01 -0.01 -0.04 0.02 0.11 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.03 0.14 0.00 0.00 0.01 -0.03 -0.11 -0.11 -0.06 0.05 -0.05 -0.00 -0.02 -0.00 0.13 0.14 0.05 -0.08 0.13 -0.00 0.01 -0.01 0.01 0.01 0.15 -0.08 -0.12 -0.02 -0.14 -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 0.03 0.02 0.02 -0.00 0.00 0.00 0.27 0.50 0.17 0.09 0.06 -0.03 0.02 -0.01 -0.01 -0.12 0.17 0.24 0.01 0.00 -0.01 -0.12 0.09 0.04 -0.30 0.02 -0.06 -0.09 -0.09 0.06 -0.01 -0.03 -0.05 -0.04 0.01 0.58 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.10 -0.00 -0.00 -0.01 0.01 0.08 0.11 0.07 -0.04 0.05 -0.00 0.00 0.00 -0.04 -0.03 -0.03 0.04 -0.05 -0.06 -0.00 0.00 -0.00 -0.01 -0.03 0.02 0.03 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 -0.04 0.01 0.03 0.68 -0.16 -0.42 0.00 -0.01 0.00 -0.03 -0.03 0.11 -0.04 -0.02 -0.12 0.00 -0.00 0.00 -0.06 -0.01 -0.03 -0.00 -0.00 0.00 0.04 0.08 -0.03 0.00 0.01 0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.05 0.09 -0.01 0.00 -0.00 -0.00 -0.03 0.02 0.01 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 0.01 -0.01 0.38 -0.22 0.10 -0.02 0.03 0.02 0.01 -0.01 -0.00 -0.09 0.08 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.08 0.04 0.06 -0.05 -0.18 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.21 0.05 0.13 -0.00 0.00 -0.00 -0.16 -0.13 0.57 -0.13 -0.07 -0.44 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.01 0.00 0.00 0.04 0.08 -0.03 0.00 -0.01 -0.01 0.08 -0.11 -0.01 0.01 0.01 -0.04 0.01 0.01 -0.02 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 0.03 0.06 0.04 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 -0.00 -0.41 0.37 0.02 0.07 0.02 0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.02 0.01 0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.27 0.06 0.17 -0.00 0.00 -0.00 0.07 0.06 -0.23 -0.03 -0.02 -0.10 -0.01 -0.00 -0.00 0.08 0.01 0.04 -0.00 -0.01 0.00 0.09 0.15 -0.06 -0.00 -0.00 -0.01 -0.04 0.04 0.01 0.01 0.02 0.01 -0.19 -0.36 0.01 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.04 0.02 -0.01 0.64 -0.38 0.17 -0.03 0.05 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.03 -0.02 -0.03 0.03 0.11 -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 0.01 -0.00 -0.00 -0.08 0.02 0.05 -0.00 0.00 -0.00 -0.16 -0.13 0.59 0.19 0.10 0.65 0.01 0.00 0.00 -0.09 -0.01 -0.04 0.01 0.00 -0.00 -0.06 -0.10 0.04 0.00 -0.01 -0.01 -0.04 0.05 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.04 -0.06 -0.04 -0.02 -0.01 0.01 -0.00 0.23 -0.14 0.06 -0.01 0.01 0.01 -0.01 0.00 0.00 0.09 -0.08 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.09 0.02 0.06 -0.00 0.00 -0.00 -0.07 -0.07 0.26 -0.11 -0.06 -0.39 0.00 0.00 0.00 -0.07 -0.01 -0.03 -0.01 -0.00 0.00 0.07 0.14 -0.05 0.00 -0.00 -0.00 0.08 -0.10 -0.01 -0.00 -0.01 -0.02 0.13 0.25 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.10 -0.06 0.02 -0.00 0.01 0.01 -0.03 0.03 0.00 0.57 -0.51 -0.03 -0.08 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.22 0.05 0.14 -0.00 0.01 -0.01 0.06 0.04 -0.25 0.03 0.02 0.12 0.01 0.00 0.00 -0.15 -0.01 -0.07 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.04 -0.04 -0.01 -0.03 -0.05 0.02 0.38 0.72 0.01 -0.01 0.00 0.00 0.08 -0.06 -0.02 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.01 0.23 -0.14 0.06 -0.01 0.02 0.02 0.01 -0.01 -0.00 -0.18 0.16 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.02 -0.03 -0.09 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 -0.01 0.00 0.01 0.17 -0.04 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 0.03 -0.02 0.00 -0.00 0.25 0.02 0.11 -0.00 0.01 -0.00 -0.03 -0.06 0.02 0.00 -0.06 -0.08 0.06 -0.07 -0.01 -0.00 -0.01 -0.00 0.09 0.17 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.04 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.02 -0.11 -0.08 -0.09 0.23 0.82 -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 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.04 0.26 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.04 -0.03 0.02 0.41 0.75 -0.26 -0.00 -0.00 -0.00 0.18 -0.25 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.04 -0.01 0.01 -0.00 0.00 -0.14 0.08 -0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.03 -0.06 -0.01 0.09 -0.07 0.01 0.01 -0.03 -0.01 -0.01 -0.04 0.03 -0.00 0.01 -0.45 -0.04 -0.20 0.01 -0.01 0.00 0.04 0.06 -0.02 0.01 0.05 0.08 -0.14 0.17 0.02 0.00 0.01 0.00 -0.05 -0.10 -0.00 -0.03 0.02 0.01 0.53 -0.38 -0.12 -0.00 -0.00 0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.02 0.00 0.02 -0.29 -0.15 -0.26 0.05 0.14 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.08 -0.06 -0.01 -0.01 0.04 0.01 0.01 0.03 -0.04 -0.00 -0.01 0.61 0.06 0.27 -0.01 0.02 -0.00 -0.05 -0.08 0.03 -0.01 -0.04 -0.06 0.18 -0.20 -0.02 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.03 0.02 0.01 0.48 -0.34 -0.11 -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 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.08 -0.03 -0.07 -0.07 -0.24 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 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.03 0.11 -0.01 -0.01 -0.05 -0.02 0.00 -0.00 0.31 0.03 0.14 0.03 -0.05 0.00 0.15 0.22 -0.09 0.00 -0.07 -0.09 -0.56 0.64 0.06 -0.00 -0.01 -0.01 0.09 0.16 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -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 0.06 0.03 0.06 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.01 0.02 -0.01 0.05 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 -0.01 -0.06 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.02 0.03 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.01 0.32 -0.23 -0.08 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 -0.03 -0.03 0.61 0.29 0.55 0.04 0.19 -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 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 0.02 -0.00 -0.03 -0.05 0.13 -0.01 0.03 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.08 0.53 0.73 -0.03 0.03 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 -0.00 0.04 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 0.00 -0.01 0.02 0.00 -0.32 -0.18 -0.08 -0.00 -0.00 -0.00 0.03 0.01 0.03 0.02 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 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.08 0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.01 0.02 -0.10 -0.14 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.05 -0.03 -0.01 0.75 0.55 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 -0.02 0.00 -0.26 -0.14 -0.06 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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.06 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.03 0.19 0.26 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.00 0.27 0.20 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.05 -0.02 -0.01 0.05 -0.08 -0.01 0.74 0.42 0.17 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -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 -0.04 -0.06 0.02 -0.04 -0.18 0.63 0.75 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.76 -0.63 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.04 -0.13 0.06 0.05 -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 -0.02 -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 0.00 0.01 0.00 0.01 -0.00 5 9 9 9 8 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 5 9 9 9 8 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 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 229.09177 2835.34186 5076.48085 5404.02771 0.99991 -0.01331 -0.00216 0.01311 0.99701 -0.0761 0.00317 0.07606 0.9971 asymmetric 1 0.03055 0.01706 0.01603 0.63652 0.35551 0.33396 610549.3 43.91 63.30 81.42 86.00 89.47 102.14 119.81 127.48 136.51 149.53 175.46 194.53 216.54 242.74 252.69 270.48 284.25 297.09 302.32 314.93 328.59 336.57 346.23 357.92 402.56 443.43 485.65 512.14 549.35 607.19 618.21 679.41 707.22 719.31 727.07 736.21 747.24 781.90 806.08 849.90 865.98 880.97 920.86 993.43 1027.21 1044.06 1065.72 1102.16 1144.10 1182.79 1201.15 1268.65 1295.08 1339.83 1432.96 1483.58 1532.67 1583.76 1904.08 2381.24 2424.94 2440.46 2452.77 2466.51 2477.74 2479.28 2501.35 4900.79 4931.13 4968.87 5017.48 5058.92 5110.18 5138.03 5165.24 5209.72 5221.42 5268.26 5286.25 5407.12 5412.32 5439.84 5567.96 5574.75 0.232546 0.257205 0.258149 0.179029 -1012.267526 -1012.242867 -1012.241922 -1012.321043 161.399 85.095 166.524 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.720 159.621 79.133 91.615 1 0.594 1.984 5.796 2 0.595 1.980 5.071 3 0.596 1.975 4.573 4 0.597 1.973 4.465 5 0.597 1.972 4.387 6 0.598 1.968 4.126 7 0.600 1.961 3.812 8 0.601 1.957 3.691 9 0.603 1.953 3.557 10 0.605 1.946 3.379 11 0.609 1.931 3.069 12 0.613 1.918 2.871 13 0.618 1.902 2.666 14 0.625 1.881 2.450 15 0.628 1.872 2.374 16 0.633 1.856 2.248 17 0.637 1.843 2.156 18 0.641 1.831 2.074 19 0.642 1.825 2.043 20 0.647 1.812 1.968 21 0.651 1.798 1.892 22 0.654 1.789 1.849 23 0.658 1.778 1.798 24 0.662 1.765 1.739 25 0.680 1.711 1.535 26 0.698 1.658 1.372 27 0.718 1.600 1.224 28 0.731 1.563 1.140 29 0.751 1.509 1.032 30 0.784 1.422 0.885 31 0.791 1.406 0.860 32 0.829 1.312 0.731 33 0.847 1.269 0.680 34 0.855 1.250 0.658 35 0.861 1.238 0.645 36 0.867 1.224 0.630 37 0.874 1.207 0.611 38 0.899 1.154 0.558 39 0.916 1.117 0.523 40 0.948 1.052 0.466 41 0.960 1.028 0.446 42 0.972 1.006 0.429 0.449394e-82 -82.347373 -189.611833 0.413271e+25 24.616235 56.680977 0.104441e-96 -96.981129 -223.307302 1 0.678440e+01 0.831511 1.914625 2 0.470149e+01 0.672236 1.547880 3 0.365056e+01 0.562359 1.294880 4 0.345483e+01 0.538426 1.239772 5 0.332009e+01 0.521150 1.199993 6 0.290490e+01 0.463131 1.066400 7 0.247183e+01 0.393019 0.904961 8 0.232116e+01 0.365706 0.842068 9 0.216507e+01 0.335471 0.772451 10 0.197318e+01 0.295166 0.679645 11 0.167499e+01 0.224012 0.515806 12 0.150582e+01 0.177772 0.409335 13 0.134710e+01 0.129401 0.297958 14 0.119500e+01 0.077366 0.178142 15 0.114530e+01 0.058920 0.135668 16 0.106540e+01 0.027511 0.063347 17 0.101021e+01 0.004410 0.010154 18 0.963206e+00 -0.016281 -0.037488 19 0.945175e+00 -0.024488 -0.056385 20 0.904083e+00 -0.043792 -0.100835 21 0.863012e+00 -0.063983 -0.147326 22 0.840496e+00 -0.075464 -0.173763 23 0.814583e+00 -0.089065 -0.205079 24 0.785021e+00 -0.105118 -0.242044 25 0.687226e+00 -0.162900 -0.375092 26 0.614175e+00 -0.211708 -0.487475 27 0.550955e+00 -0.258884 -0.596103 28 0.516309e+00 -0.287090 -0.661050 29 0.472933e+00 -0.325201 -0.748802 30 0.415424e+00 -0.381508 -0.878454 31 0.405616e+00 -0.391885 -0.902348 32 0.356531e+00 -0.447903 -1.031334 33 0.336861e+00 -0.472550 -1.088085 34 0.328759e+00 -0.483123 -1.112431 35 0.323692e+00 -0.489868 -1.127964 36 0.317846e+00 -0.497783 -1.146189 37 0.310975e+00 -0.507274 -1.168041 38 0.290586e+00 -0.536725 -1.235855 39 0.277347e+00 -0.556976 -1.282485 40 0.255193e+00 -0.593130 -1.365733 41 0.247605e+00 -0.606241 -1.395921 42 0.240774e+00 -0.618390 -1.423897 0.960459e+10 9.982479 22.985507 1 0.730280e+01 0.863489 1.988257 2 0.522801e+01 0.718336 1.654030 3 0.418464e+01 0.621658 1.431421 4 0.399082e+01 0.601062 1.383997 5 0.385753e+01 0.586309 1.350028 6 0.344762e+01 0.537519 1.237684 7 0.302190e+01 0.480280 1.105885 8 0.287440e+01 0.458548 1.055845 9 0.272205e+01 0.434896 1.001386 10 0.253554e+01 0.404071 0.930407 11 0.224802e+01 0.351801 0.810051 12 0.208666e+01 0.319451 0.735563 13 0.193690e+01 0.287108 0.661091 14 0.179538e+01 0.254157 0.585218 15 0.174969e+01 0.242960 0.559437 16 0.167689e+01 0.224504 0.516941 17 0.162717e+01 0.211433 0.486843 18 0.158525e+01 0.200098 0.460742 19 0.156928e+01 0.195700 0.450616 20 0.153313e+01 0.185580 0.427314 21 0.149739e+01 0.175335 0.403725 22 0.147797e+01 0.169667 0.390673 23 0.145580e+01 0.163100 0.375552 24 0.143073e+01 0.155558 0.358185 25 0.134987e+01 0.130292 0.300009 26 0.129197e+01 0.111251 0.256166 27 0.124401e+01 0.094824 0.218340 28 0.121873e+01 0.085908 0.197811 29 0.118823e+01 0.074902 0.172468 30 0.115006e+01 0.060720 0.139814 31 0.114384e+01 0.058364 0.134387 32 0.111410e+01 0.046923 0.108044 33 0.110289e+01 0.042532 0.097933 34 0.109840e+01 0.040760 0.093854 35 0.109563e+01 0.039664 0.091330 36 0.109247e+01 0.038411 0.088445 37 0.108882e+01 0.036955 0.085092 38 0.107831e+01 0.032743 0.075393 39 0.107177e+01 0.030102 0.069312 40 0.106136e+01 0.025862 0.059550 41 0.105795e+01 0.024465 0.056333 42 0.105495e+01 0.023233 0.053496 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.315710e+07 6.499288 14.965165 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1869 -1.0242 -1.7248 2.9675 -128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307 -16.7827 9.4359 7.3468 -5.9276 6.1589 0.7307 -36.4832 -46.2975 -28.4064 11.1311 8.5757 -30.2320 -26.2764 3.0079 -1.2159 17.4968 -3305.4185 -1171.8429 -951.8258 -99.6149 59.4196 1.4121 36.6811 51.6649 45.3624 -646.3914 -712.9632 -386.6977 -30.3508 3.2121 1.7076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5000719 1.188E-9 3.069E-5 0.2325459 0.2572053 -1012.2428666 -1012.2419224 -1012.3210433 3.0806506,4.774362,-7.8550126,2.9624571,-7.0798869,7.2222058 C01 [X(B1F3H17O9)] -0.5159781 -0.5145446 0.9122026 1.8023542 0.0344711 -0.0099199 0.052166 1.7504895 -0.1720446 -0.0037836 -0.0792932 1.9290783 -0.7125928 -0.0689643 -0.3483002 -0.0711226 -0.5146184 -0.0428697 -0.2972929 -0.034122 -0.970851 -0.6303713 0.1797611 0.0543339 0.1331901 -0.9558708 -0.1337883 0.0507231 -0.1695669 -0.6861877 -0.4916205 -0.0718224 -0.016543 -0.0602746 -0.810851 0.3582675 -0.0254701 0.3290326 -1.0295933 -1.147765 -0.1026237 0.0236763 -0.0719391 -0.8690331 -0.0006345 0.0372514 -0.0426861 -1.1110748 0.4877725 0.0470622 0.3298843 0.0471524 0.3094229 0.0710334 0.2829055 0.0733163 0.6274532 0.2204448 0.0954365 -0.0268872 0.0723918 0.222897 -0.0332744 -0.0482186 -0.0020334 0.3608921 0.7072704 -0.0843337 0.0247479 -0.1027357 0.2893181 0.012334 0.003465 0.0073945 0.3002099 0.6766992 0.0452154 -0.1132886 0.0868047 0.2697494 -0.0175894 -0.1322358 -0.0003476 0.3651304 -0.6034384 0.1103416 0.0055534 0.080564 -0.8123452 0.0427262 -0.024285 0.00335 -0.748266 0.2715325 0.0163568 -0.0092561 0.0156073 0.3260272 0.0109147 0.0488139 0.0496043 0.595708 -0.8258057 -0.0112482 0.1450541 -0.0133229 -0.7912546 -0.0049337 0.1185415 0.0087258 -0.7694161 0.2826234 -0.0357809 -0.0443459 -0.0685331 0.6003769 -0.1445414 -0.0217986 -0.1023152 0.344036 0.3011239 0.0372502 0.0217227 0.0346452 0.3882723 0.04432 -0.0139778 0.0165869 0.2923144 0.2801206 0.0179932 -0.0432234 0.0318393 0.3427229 0.1527006 -0.0378866 0.0896993 0.545308 -0.75772 0.0627533 -0.0692323 0.0671384 -0.7844045 -0.0347546 -0.0552167 -0.038485 -1.0295307 0.2121619 -0.0328289 0.0220732 0.0024145 0.6029097 -0.1597119 0.0108999 -0.1345126 0.4019414 -0.5891731 -0.192287 0.1161802 -0.1626487 -0.5675272 0.0401641 0.0844639 0.0589168 -0.8900759 0.2813068 0.046298 0.0666091 0.0742347 0.3121106 0.0710907 0.0725305 0.0051326 0.6758885 -0.7776644 -0.0660578 0.0489713 -0.0955198 -0.7002014 -0.1424889 0.038798 -0.1193972 -0.8605055 0.2795879 0.0387414 0.0317243 0.0076505 0.3082149 -0.046396 0.0701452 -0.0521132 0.4623665 -0.4530678 0.1449095 -0.0237012 0.1635406 -0.8366762 -0.0895481 -0.0407158 -0.0787337 -0.8757704 0.2416102 -0.0657637 -0.0259436 -0.0774284 0.3824323 0.2546686 -0.0623513 0.2337678 0.7666492 0.1847263 -0.0917726 -0.0016345 -0.0637208 0.3159291 0.0301044 0.044437 0.0481591 0.2875171 -0.9093873 0.131011 -0.0522454 0.0903747 -0.6179863 -0.1131322 -0.0061807 -0.1200341 -0.7657875 0.3155674 -0.0310554 0.0319007 -0.0285201 0.4328625 0.2163367 0.0308194 0.2425337 0.5744547 0.354411 -0.1005811 0.0401971 -0.0777614 0.2889365 -0.0301338 0.0388863 -0.0775639 0.3446194 -0.8157284 -0.037269 -0.2014759 -0.0385136 -0.7581156 0.0764462 -0.1918758 0.065005 -0.8570217 0.4411078 0.0940688 -0.0833566 0.1016203 0.3204783 -0.1153438 -0.0757097 -0.0872439 0.4161032 0.3739138 -0.1092814 0.1067255 -0.1292937 0.5557343 -0.0999218 0.1043186 -0.0927768 0.3044101 90.7080727|-0.4446061|92.747849|2.9835222|-0.1385473|104.2205357 -0.000153515 -0.000010485 -0.000008729 0.000030902 -0.000004017 0.000038528 0.000022887 0.000007702 -0.000002961 0.000015578 -0.000025444 -0.000002443 0.000107144 0.000025691 -0.000034921 0.000008225 -0.000005097 0.000031895 -0.000014583 -0.000002118 0.000007844 -0.000022330 0.000007938 -0.000009717 0.000048330 0.000007846 -0.000000080 0.000001101 0.000028744 0.000040406 0.000016629 -0.000041678 -0.000031219 -0.000009105 0.000006238 -0.000016419 0.000010648 -0.000037471 0.000009914 -0.000015674 -0.000012463 -0.000010203 -0.000007982 0.000002047 0.000012127 0.000005843 0.000007835 0.000030680 0.000013538 0.000008493 -0.000038084 0.000035862 0.000017602 -0.000028051 -0.000045393 -0.000012558 0.000022778 -0.000039078 0.000035228 0.000024625 0.000006239 -0.000038049 -0.000004712 0.000023275 0.000007696 -0.000063204 -0.000032229 0.000037786 0.000058177 -0.000019478 -0.000013885 0.000007875 0.000022973 0.000031547 -0.000006769 -0.000007632 -0.000010706 -0.000019624 -0.000005165 -0.000025575 0.000014653 -0.000017172 -0.000032987 -0.000034909 0.000011555 0.000014723 0.000021968 0.000008608 0.000025420 -0.000009427 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5458,-.8894,.5212;-1.3982,-1.2027,-.5634;-1.0729,.2946,1.1796;-.608,-1.9416,1.4819;.7848,-.6645,.0321;1.4496,-.6314,.7564;-.1854,-.4616,4.1582;-.0162,2.2252,-1.0114;-1.1478,.5297,-3.2707;1.0316,2.2397,1.8287;1.1981,2.4239,.8851;.6456,.7226,-3.6396;.9521,-.1624,-3.3615;.2081,1.7301,1.7935;.9123,1.305,-2.9056;.932,1.9674,-1.0269;.9226,1.0375,-.7203;.3677,-1.2195,3.9447;-.0404,-1.5885,3.1393;-2.0314,.401,-2.8622;-1.8884,-.2961,-2.2051;1.1685,-1.7981,-2.4369;1.1308,-1.4634,-1.5128;.3669,-2.3248,-2.5148;-1.8331,2.2821,-.821;-2.0654,1.7307,-1.5994;-1.8869,1.6692,-.0739;2.4269,-.1862,2.2134;1.9206,-.5754,2.9479;2.1379,.7474,2.1933; Gaussian 16 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5458,-.8894,.5212;-1.3982,-1.2027,-.5634;-1.0729,.2946,1.1796;-.608,-1.9416,1.4819;.7848,-.6645,.0321;1.4496,-.6314,.7564;-.1854,-.4616,4.1582;-.0162,2.2252,-1.0114;-1.1478,.5297,-3.2707;1.0316,2.2397,1.8287;1.1981,2.4239,.8851;.6456,.7227,-3.6396;.9521,-.1624,-3.3615;.2081,1.7301,1.7935;.9123,1.305,-2.9056;.932,1.9674,-1.0269;.9226,1.0375,-.7203;.3677,-1.2195,3.9447;-.0404,-1.5885,3.1393;-2.0314,.401,-2.8622;-1.8884,-.2961,-2.2051;1.1685,-1.7981,-2.4369;1.1308,-1.4634,-1.5128;.3669,-2.3248,-2.5148;-1.8331,2.2821,-.821;-2.0654,1.7307,-1.5994;-1.8869,1.6692,-.0739;2.4269,-.1862,2.2134;1.9206,-.5754,2.9479;2.1379,.7474,2.1933; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF8 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1084.0286110905 30 30 30 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) -0.0352045689 0.000000 1.414541 0.000000 1.453721 2.320695 0.000000 1.426138 2.313760 2.303926 0.000000 1.435388 2.325868 2.384921 2.381755 0.000000 2.025709 3.190265 2.720252 2.544932 0.983641 0.000000 3.679735 4.930804 3.198584 3.087328 4.243435 3.778147 0.000000 3.511517 3.723066 3.105644 4.891799 3.175116 3.665287 5.828583 0.000000 4.093294 3.223918 4.457205 5.383881 4.008726 4.930722 7.556259 3.042957 0.000000 3.740195 4.845135 2.938305 4.504646 3.423857 3.093201 3.768881 3.027249 5.803209 0.000000 3.761892 4.689417 3.127026 4.761924 3.230580 3.068373 4.577445 2.260710 5.134371 0.975691 0.000000 4.618547 4.165025 5.134419 5.907622 3.927531 4.669564 7.930880 3.098920 1.841083 5.687951 4.865470 0.000000 4.224597 3.799344 4.993106 5.390488 3.434607 4.174212 7.611056 3.487284 2.212821 5.719608 4.978246 0.977058 0.000000 3.008204 4.090988 2.019561 3.774252 3.028100 2.862526 3.248105 2.857095 5.378238 0.969037 1.512143 5.543048 5.541554 0.000000 4.322579 4.136748 4.653117 5.665864 3.539151 4.177161 7.363622 2.301513 2.231161 4.827165 3.962747 0.974156 1.537089 4.770575 0.000000 3.569557 3.961513 3.418580 4.893423 2.840749 3.193987 5.833778 0.982774 3.380390 2.870227 1.983658 2.908239 3.160167 2.921433 1.992200 0.000000 2.722228 3.229382 2.853735 4.008405 1.865968 2.289851 5.222457 1.541745 3.324014 2.820336 2.138997 2.949332 2.901120 2.703582 2.201697 0.979169 0.000000 3.558636 4.841627 3.466036 2.745712 3.973721 3.417900 0.962268 6.047916 7.577533 4.109085 4.829638 7.834024 7.405359 3.654290 7.321005 5.932237 5.211927 0.000000 2.756593 3.962636 2.907323 1.787182 3.345078 2.968950 1.526120 5.636873 6.841206 4.185946 4.766020 7.194913 6.728981 3.589792 6.769170 5.563016 4.766535 0.975354 0.000000 3.914036 2.873586 4.155293 5.136652 4.176540 5.126130 7.310065 3.288449 0.981945 5.896306 5.344487 2.806101 3.076959 5.334504 3.079619 3.821425 3.703907 7.397013 6.628789 0.000000 3.096358 1.938459 3.531352 4.235718 3.505277 4.474921 6.589294 3.359582 1.538142 5.588154 5.145267 3.084916 3.069690 4.948671 3.301150 3.803381 3.447415 6.615368 5.800757 0.968579 0.000000 3.537612 3.233004 4.741562 4.305039 2.743757 3.411299 6.863971 4.429719 3.388049 5.875127 5.372287 2.841469 1.891284 5.591665 3.148681 4.027701 3.323770 6.457638 5.709618 3.905909 3.413813 0.000000 2.697673 2.713868 3.898194 3.495723 1.773295 2.437761 5.907239 3.895248 3.500694 4.988752 4.567846 3.088331 2.267632 4.688421 3.106717 3.470667 2.631659 5.515974 4.798898 3.911085 3.310214 0.983595 0.000000 3.479990 2.860491 4.752134 4.131649 3.068875 3.839306 6.950171 4.807237 3.318680 6.335759 5.899170 3.260342 2.394808 5.918517 3.691260 4.577738 3.851480 6.553391 5.716392 3.647230 3.049194 0.962368 1.526352 0.000000 3.676597 3.521249 2.920758 4.964283 4.032837 4.663992 5.919021 1.827706 3.088926 3.902425 3.481222 4.064538 4.492941 3.362529 3.582920 2.790537 3.025412 6.310072 5.820647 2.782808 2.926709 5.316778 4.826158 5.378829 0.000000 3.697514 3.181749 3.281901 5.010468 4.064839 4.846114 6.441304 2.188481 2.253368 4.647808 4.159766 3.539539 3.974147 4.084179 3.279321 3.060748 3.190886 6.735093 6.129769 1.834061 2.122748 4.859191 4.519478 4.816725 0.981778 0.000000 2.949489 2.954014 2.030678 4.134529 3.549034 4.136982 5.034458 2.165090 3.473374 3.530266 3.317588 4.474832 4.714086 2.807099 3.998338 2.990524 2.951321 5.438507 4.934316 3.066531 2.899021 5.190482 4.581495 5.195117 0.967831 1.537155 0.000000 3.492145 4.834754 3.680851 3.581497 2.771861 1.810060 3.268352 4.709966 6.585337 2.824911 3.176054 6.185258 5.766720 2.961778 5.542796 4.168003 3.516664 2.881930 2.985173 6.781080 6.177145 5.080056 4.146721 5.583294 5.783429 6.196242 5.223369 0.000000 3.474284 4.872032 3.583974 3.226366 3.130453 2.242287 2.431670 5.222221 7.021943 3.157230 3.711251 6.834221 6.396634 3.095360 6.230314 4.821013 4.129541 1.954489 2.215495 7.094295 6.414051 5.572844 4.616248 5.942681 6.038263 6.471863 5.354164 0.973301 0.000000 3.560480 4.889295 3.397301 3.908511 2.914553 2.106998 3.274151 4.134531 6.379492 1.893117 2.324937 6.020818 5.752292 2.202238 5.273692 3.648541 3.170131 3.173297 3.331095 6.562030 6.053519 5.371888 4.431262 5.894093 5.216308 5.746222 4.710497 0.977521 1.538351 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5807,-.8795,-.6208;.5858,-1.4332,-1.1986;-.8976,.3464,-1.3351;-1.6762,-1.7653,-.8424;-.3477,-.625,.7725;-1.1773,-.4204,1.2598;-4.0809,.1553,-1.088;1.3285,1.9822,.0839;3.4419,-.1429,-.4426;-1.6203,2.5402,.4811;-.7147,2.5839,.8417;3.4573,.1382,1.3768;2.971,-.6618,1.6563;-1.504,1.9643,-.2895;2.7972,.8511,1.448;1.1009,1.8057,1.0236;.6452,.9396,.9912;-4.1231,-.578,-.4662;-3.3276,-1.1044,-.6697;3.2102,-.278,-1.3872;2.4262,-.8462,-1.359;1.7503,-2.1039,1.7418;.9273,-1.6296,1.4865;1.9001,-2.7017,1.0027;1.5334,1.9161,-1.731;2.2345,1.2294,-1.7605;.7185,1.4288,-1.9184;-2.7051,.3333,1.8714;-3.3746,.0259,1.2353;-2.4623,1.2239,1.5499; 0.6365163 0.3555103 0.3339622 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50007192396 -1012.50007192 1 1.009392859905e+03 -4.584829646542e+03 1.478943308191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT89.700S Mon Jul 31 23:21:32 2023 -24.53825 -24.53643 -24.53604 -19.03486 -19.01790 -19.01775 -19.00894 -19.00787 -19.00784 -19.00554 -19.00414 -19.00209 -6.74765 -1.08956 -1.04830 -1.04524 -0.92541 -0.91594 -0.91018 -0.90650 -0.89872 -0.89579 -0.89259 -0.88572 -0.87951 -0.46957 -0.44566 -0.43310 -0.42620 -0.42027 -0.41904 -0.41832 -0.41426 -0.41118 -0.40849 -0.39082 -0.38488 -0.33212 -0.32369 -0.31697 -0.30807 -0.30258 -0.29843 -0.29444 -0.29286 -0.28712 -0.28357 -0.27865 -0.27224 -0.26750 -0.26302 -0.24880 -0.22841 -0.21891 -0.21447 -0.21013 -0.20766 -0.20712 -0.20198 -0.19915 -0.19356 0.08942 0.10520 0.12602 0.13121 0.16260 0.17388 0.18397 0.18846 0.19505 0.20922 0.21747 0.22086 0.23364 0.23400 0.23961 0.24695 0.25492 0.25621 0.26126 0.26532 0.27138 0.27616 0.27905 0.28541 0.29577 0.30252 0.30615 0.31204 0.31602 0.31873 0.32274 0.32606 0.33104 0.33508 0.34137 0.34770 0.34890 0.35155 0.35896 0.36091 0.36749 0.37135 0.37504 0.37936 0.38077 0.38421 0.38835 0.39060 0.40092 0.40529 0.40829 0.43003 0.43231 0.44391 0.45088 0.45729 0.46619 0.47905 0.48348 0.50355 0.51737 0.52856 0.54016 0.54751 0.55784 0.57572 0.59412 0.60410 0.61172 0.61815 0.62449 0.62758 0.63177 0.63643 0.64956 0.65490 0.66357 0.66598 0.67155 0.68383 0.69081 0.70521 0.71587 0.72006 0.73399 0.74139 0.75362 0.76123 0.77745 0.77922 0.78375 0.81139 0.84514 0.90468 1.04213 1.05774 1.06525 1.07348 1.07740 1.08439 1.08911 1.10442 1.10736 1.11579 1.11863 1.12501 1.12643 1.13860 1.14436 1.14986 1.16080 1.17258 1.17987 1.18856 1.19911 1.20763 1.21234 1.22709 1.23408 1.24358 1.26049 1.29394 1.32756 1.34125 1.34760 1.35441 1.37576 1.37979 1.40064 1.41099 1.42181 1.43159 1.44060 1.45550 1.46079 1.46725 1.47594 1.48040 1.49129 1.50066 1.51460 1.51687 1.52436 1.54155 1.54606 1.55698 1.56359 1.56853 1.58388 1.59125 1.60196 1.60280 1.61410 1.62477 1.63878 1.65001 1.65926 1.67335 1.68621 1.70274 1.70634 1.73230 1.73631 1.75328 1.75997 1.77843 1.78649 1.80506 1.81536 1.83140 1.84891 1.87299 1.88219 1.89500 1.90737 1.92408 1.95665 1.96379 2.07901 2.13500 2.14395 2.19691 2.21841 2.23816 2.26498 2.31079 2.31232 2.31793 2.34540 2.35653 2.36630 2.39149 2.40195 2.43126 2.44524 2.48644 2.49786 2.51381 2.52252 2.56282 2.58565 2.62738 2.65439 2.71450 2.76374 2.77622 2.78883 2.80074 2.82399 2.83142 2.83731 2.84687 2.85898 2.87993 2.89161 2.90540 2.95025 2.98787 3.18051 3.20034 3.20514 3.20995 3.21848 3.23182 3.23426 3.24074 3.24511 3.24752 3.25964 3.26206 3.27107 3.27395 3.29197 3.29957 3.32328 3.33387 3.36849 3.41907 3.43612 3.44399 3.45507 3.45993 3.47457 3.47741 3.53170 3.65226 3.78660 3.79528 3.80770 3.82542 3.84397 3.86036 3.86364 3.89983 3.91666 3.92640 3.94279 3.95154 3.96172 3.96779 3.98357 4.01052 4.02370 4.02456 4.02608 4.03356 4.03666 4.04149 4.04630 4.05483 4.06433 4.09655 4.20187 4.31619 4.34221 4.47100 4.75522 4.78867 5.11425 5.14358 5.14698 5.15114 5.16073 5.17534 5.18810 5.27753 5.29205 5.44476 5.45872 5.48158 5.50161 5.51246 5.53705 5.55009 5.56360 5.59684 5.72910 5.74793 5.75538 5.76823 5.77296 5.79149 5.81116 5.81528 5.87658 6.45304 6.46495 6.51941 6.55155 6.57624 6.59314 6.64140 6.72645 6.82486 14.67468 49.98624 50.00648 50.01324 50.02902 50.03703 50.04010 50.05382 50.07266 50.10753 66.94198 66.96390 66.97492 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 B F F F O 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 1.033394 -0.468951 -0.503571 -0.408340 -1.013246 0.491595 0.244676 0.408304 0.399689 -0.594640 0.321672 -0.732406 0.384354 0.274999 0.342065 -0.791447 0.375462 -0.585486 0.298144 -0.685981 0.283462 -0.642557 0.365415 0.248680 -0.685772 0.373941 0.283571 -0.750968 0.380310 0.353630 -1.00000 -2.1869 -1.0242 -1.7248 2.9675 -128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307 -16.7827 9.4359 7.3468 -5.9276 6.1589 0.7307 -36.4832 -46.2974 -28.4064 11.1311 8.5757 -30.2320 -26.2764 3.0079 -1.2159 17.4968 -3305.4184 -1171.8429 -951.8257 -99.6149 59.4195 1.4121 36.6811 51.6649 45.3624 -646.3914 -712.9632 -386.6977 -30.3508 3.2121 1.7076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 31-Jul-2023 0 Wavefunction acidity/ CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000719 RMSD=1.707e-09 Dipole=-0.5159779,-0.5145447,0.9122025 Quadrupole=3.0806506,4.7743602,-7.8550108,2.9624559,-7.0798862,7.2222071 PG=C01 [X(B1F3H17O9)] 0 -0.5457982573 -0.8894493308 0.5211946437 0 -1.3981567257 -1.2026813102 -0.5633778165 0 -1.0729298551 0.294562716 1.1796410028 0 -0.6079924809 -1.9416302197 1.4818799574 0 0.7848237714 -0.6645079399 0.0321294367 0 1.4496000923 -0.6314268669 0.7563723361 0 -0.1854486764 -0.4615713895 4.1581604482 0 -0.0162096341 2.2252454143 -1.0114387123 0 -1.1477513498 0.5297171541 -3.2707273228 0 1.0315600585 2.2396904822 1.8286679974 0 1.1980679661 2.423907791 0.8851040314 0 0.6456427515 0.7226497402 -3.6396442159 0 0.9520790673 -0.1624233044 -3.3614614752 0 0.2080560368 1.7301465896 1.7934806635 0 0.912285109 1.3049821825 -2.9056339128 0 0.9319987432 1.9673552604 -1.0268751932 0 0.922618854 1.0374736603 -0.7202729648 0 0.3676550576 -1.2195168583 3.9447237162 0 -0.0404015078 -1.5885180762 3.1393397717 0 -2.0313631029 0.4010436631 -2.8622061857 0 -1.888351394 -0.2960574132 -2.2051342895 0 1.1685133531 -1.7980520771 -2.4368914864 0 1.1308363086 -1.4633758535 -1.5127530513 0 0.3668625282 -2.3247781822 -2.5147914581 0 -1.8330820743 2.282091547 -0.8210395562 0 -2.0653915095 1.7307272168 -1.5994461939 0 -1.8869081162 1.6692104832 -0.073927998 0 2.426895374 -0.1862359051 2.2134299254 0 1.9205848235 -0.5754477513 2.9479226195 0 2.137861252 0.7473594708 2.1932730233 Gaussian 16 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5458,-.8894,.5212;-1.3982,-1.2027,-.5634;-1.0729,.2946,1.1796;-.608,-1.9416,1.4819;.7848,-.6645,.0321;1.4496,-.6314,.7564;-.1854,-.4616,4.1582;-.0162,2.2252,-1.0114;-1.1478,.5297,-3.2707;1.0316,2.2397,1.8287;1.1981,2.4239,.8851;.6456,.7227,-3.6396;.9521,-.1624,-3.3615;.2081,1.7301,1.7935;.9123,1.305,-2.9056;.932,1.9674,-1.0269;.9226,1.0375,-.7203;.3677,-1.2195,3.9447;-.0404,-1.5885,3.1393;-2.0314,.401,-2.8622;-1.8884,-.2961,-2.2051;1.1685,-1.7981,-2.4369;1.1308,-1.4634,-1.5128;.3669,-2.3248,-2.5148;-1.8331,2.2821,-.821;-2.0654,1.7307,-1.5994;-1.8869,1.6692,-.0739;2.4269,-.1862,2.2134;1.9206,-.5754,2.9479;2.1379,.7474,2.1933; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF8 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1084.0286110905 30 30 30 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) -0.0352045689 0.000000 1.414541 0.000000 1.453721 2.320695 0.000000 1.426138 2.313760 2.303926 0.000000 1.435388 2.325868 2.384921 2.381755 0.000000 2.025709 3.190265 2.720252 2.544932 0.983641 0.000000 3.679735 4.930804 3.198584 3.087328 4.243435 3.778147 0.000000 3.511517 3.723066 3.105644 4.891799 3.175116 3.665287 5.828583 0.000000 4.093294 3.223918 4.457205 5.383881 4.008726 4.930722 7.556259 3.042957 0.000000 3.740195 4.845135 2.938305 4.504646 3.423857 3.093201 3.768881 3.027249 5.803209 0.000000 3.761892 4.689417 3.127026 4.761924 3.230580 3.068373 4.577445 2.260710 5.134371 0.975691 0.000000 4.618547 4.165025 5.134419 5.907622 3.927531 4.669564 7.930880 3.098920 1.841083 5.687951 4.865470 0.000000 4.224597 3.799344 4.993106 5.390488 3.434607 4.174212 7.611056 3.487284 2.212821 5.719608 4.978246 0.977058 0.000000 3.008204 4.090988 2.019561 3.774252 3.028100 2.862526 3.248105 2.857095 5.378238 0.969037 1.512143 5.543048 5.541554 0.000000 4.322579 4.136748 4.653117 5.665864 3.539151 4.177161 7.363622 2.301513 2.231161 4.827165 3.962747 0.974156 1.537089 4.770575 0.000000 3.569557 3.961513 3.418580 4.893423 2.840749 3.193987 5.833778 0.982774 3.380390 2.870227 1.983658 2.908239 3.160167 2.921433 1.992200 0.000000 2.722228 3.229382 2.853735 4.008405 1.865968 2.289851 5.222457 1.541745 3.324014 2.820336 2.138997 2.949332 2.901120 2.703582 2.201697 0.979169 0.000000 3.558636 4.841627 3.466036 2.745712 3.973721 3.417900 0.962268 6.047916 7.577533 4.109085 4.829638 7.834024 7.405359 3.654290 7.321005 5.932237 5.211927 0.000000 2.756593 3.962636 2.907323 1.787182 3.345078 2.968950 1.526120 5.636873 6.841206 4.185946 4.766020 7.194913 6.728981 3.589792 6.769170 5.563016 4.766535 0.975354 0.000000 3.914036 2.873586 4.155293 5.136652 4.176540 5.126130 7.310065 3.288449 0.981945 5.896306 5.344487 2.806101 3.076959 5.334504 3.079619 3.821425 3.703907 7.397013 6.628789 0.000000 3.096358 1.938459 3.531352 4.235718 3.505277 4.474921 6.589294 3.359582 1.538142 5.588154 5.145267 3.084916 3.069690 4.948671 3.301150 3.803381 3.447415 6.615368 5.800757 0.968579 0.000000 3.537612 3.233004 4.741562 4.305039 2.743757 3.411299 6.863971 4.429719 3.388049 5.875127 5.372287 2.841469 1.891284 5.591665 3.148681 4.027701 3.323770 6.457638 5.709618 3.905909 3.413813 0.000000 2.697673 2.713868 3.898194 3.495723 1.773295 2.437761 5.907239 3.895248 3.500694 4.988752 4.567846 3.088331 2.267632 4.688421 3.106717 3.470667 2.631659 5.515974 4.798898 3.911085 3.310214 0.983595 0.000000 3.479990 2.860491 4.752134 4.131649 3.068875 3.839306 6.950171 4.807237 3.318680 6.335759 5.899170 3.260342 2.394808 5.918517 3.691260 4.577738 3.851480 6.553391 5.716392 3.647230 3.049194 0.962368 1.526352 0.000000 3.676597 3.521249 2.920758 4.964283 4.032837 4.663992 5.919021 1.827706 3.088926 3.902425 3.481222 4.064538 4.492941 3.362529 3.582920 2.790537 3.025412 6.310072 5.820647 2.782808 2.926709 5.316778 4.826158 5.378829 0.000000 3.697514 3.181749 3.281901 5.010468 4.064839 4.846114 6.441304 2.188481 2.253368 4.647808 4.159766 3.539539 3.974147 4.084179 3.279321 3.060748 3.190886 6.735093 6.129769 1.834061 2.122748 4.859191 4.519478 4.816725 0.981778 0.000000 2.949489 2.954014 2.030678 4.134529 3.549034 4.136982 5.034458 2.165090 3.473374 3.530266 3.317588 4.474832 4.714086 2.807099 3.998338 2.990524 2.951321 5.438507 4.934316 3.066531 2.899021 5.190482 4.581495 5.195117 0.967831 1.537155 0.000000 3.492145 4.834754 3.680851 3.581497 2.771861 1.810060 3.268352 4.709966 6.585337 2.824911 3.176054 6.185258 5.766720 2.961778 5.542796 4.168003 3.516664 2.881930 2.985173 6.781080 6.177145 5.080056 4.146721 5.583294 5.783429 6.196242 5.223369 0.000000 3.474284 4.872032 3.583974 3.226366 3.130453 2.242287 2.431670 5.222221 7.021943 3.157230 3.711251 6.834221 6.396634 3.095360 6.230314 4.821013 4.129541 1.954489 2.215495 7.094295 6.414051 5.572844 4.616248 5.942681 6.038263 6.471863 5.354164 0.973301 0.000000 3.560480 4.889295 3.397301 3.908511 2.914553 2.106998 3.274151 4.134531 6.379492 1.893117 2.324937 6.020818 5.752292 2.202238 5.273692 3.648541 3.170131 3.173297 3.331095 6.562030 6.053519 5.371888 4.431262 5.894093 5.216308 5.746222 4.710497 0.977521 1.538351 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5807,-.8795,-.6208;.5858,-1.4332,-1.1986;-.8976,.3464,-1.3351;-1.6762,-1.7653,-.8424;-.3477,-.625,.7725;-1.1773,-.4204,1.2598;-4.0809,.1553,-1.088;1.3285,1.9822,.0839;3.4419,-.1429,-.4426;-1.6203,2.5402,.4811;-.7147,2.5839,.8417;3.4573,.1382,1.3768;2.971,-.6618,1.6563;-1.504,1.9643,-.2895;2.7972,.8511,1.448;1.1009,1.8057,1.0236;.6452,.9396,.9912;-4.1231,-.578,-.4662;-3.3276,-1.1044,-.6697;3.2102,-.278,-1.3872;2.4262,-.8462,-1.359;1.7503,-2.1039,1.7418;.9273,-1.6296,1.4865;1.9001,-2.7017,1.0027;1.5334,1.9161,-1.731;2.2345,1.2294,-1.7605;.7185,1.4288,-1.9184;-2.7051,.3333,1.8714;-3.3746,.0259,1.2353;-2.4623,1.2239,1.5499; 0.6365163 0.3555103 0.3339622 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= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50007192396 -1012.50007192 1 1.009392859905e+03 -4.584829646542e+03 1.478943308191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4800.900S Mon Jul 31 23:32:57 2023 -24.53825 -24.53643 -24.53604 -19.03486 -19.01790 -19.01775 -19.00894 -19.00787 -19.00784 -19.00554 -19.00414 -19.00209 -6.74765 -1.08956 -1.04830 -1.04524 -0.92541 -0.91594 -0.91018 -0.90650 -0.89872 -0.89579 -0.89259 -0.88572 -0.87951 -0.46957 -0.44566 -0.43310 -0.42620 -0.42027 -0.41904 -0.41832 -0.41426 -0.41118 -0.40849 -0.39082 -0.38488 -0.33212 -0.32369 -0.31697 -0.30807 -0.30258 -0.29843 -0.29444 -0.29286 -0.28712 -0.28357 -0.27865 -0.27224 -0.26750 -0.26302 -0.24880 -0.22841 -0.21891 -0.21447 -0.21013 -0.20766 -0.20712 -0.20198 -0.19915 -0.19356 0.08942 0.10520 0.12602 0.13121 0.16260 0.17388 0.18397 0.18846 0.19505 0.20922 0.21747 0.22086 0.23364 0.23400 0.23961 0.24695 0.25492 0.25621 0.26126 0.26532 0.27138 0.27616 0.27905 0.28541 0.29577 0.30252 0.30615 0.31204 0.31602 0.31873 0.32274 0.32606 0.33104 0.33508 0.34137 0.34770 0.34890 0.35155 0.35896 0.36091 0.36749 0.37135 0.37504 0.37936 0.38077 0.38421 0.38835 0.39060 0.40092 0.40529 0.40829 0.43003 0.43231 0.44391 0.45088 0.45729 0.46619 0.47905 0.48348 0.50355 0.51737 0.52856 0.54016 0.54751 0.55784 0.57572 0.59412 0.60410 0.61172 0.61815 0.62449 0.62758 0.63177 0.63643 0.64956 0.65490 0.66357 0.66598 0.67155 0.68383 0.69081 0.70521 0.71587 0.72006 0.73399 0.74139 0.75362 0.76123 0.77745 0.77922 0.78375 0.81139 0.84514 0.90468 1.04213 1.05774 1.06525 1.07348 1.07740 1.08439 1.08911 1.10442 1.10736 1.11579 1.11863 1.12501 1.12643 1.13860 1.14436 1.14986 1.16080 1.17258 1.17987 1.18856 1.19911 1.20763 1.21234 1.22709 1.23408 1.24358 1.26049 1.29394 1.32756 1.34125 1.34760 1.35441 1.37576 1.37979 1.40064 1.41099 1.42181 1.43159 1.44060 1.45550 1.46079 1.46725 1.47594 1.48040 1.49129 1.50066 1.51460 1.51687 1.52436 1.54155 1.54606 1.55698 1.56359 1.56853 1.58388 1.59125 1.60196 1.60280 1.61410 1.62477 1.63878 1.65001 1.65926 1.67335 1.68621 1.70274 1.70634 1.73230 1.73631 1.75328 1.75997 1.77843 1.78649 1.80506 1.81536 1.83140 1.84891 1.87299 1.88219 1.89500 1.90737 1.92408 1.95665 1.96379 2.07901 2.13500 2.14395 2.19691 2.21841 2.23816 2.26498 2.31079 2.31232 2.31793 2.34540 2.35653 2.36630 2.39149 2.40195 2.43126 2.44524 2.48644 2.49786 2.51381 2.52252 2.56282 2.58565 2.62738 2.65439 2.71450 2.76374 2.77622 2.78883 2.80074 2.82399 2.83142 2.83731 2.84687 2.85898 2.87993 2.89161 2.90540 2.95025 2.98787 3.18051 3.20034 3.20514 3.20995 3.21848 3.23182 3.23426 3.24074 3.24511 3.24752 3.25964 3.26206 3.27107 3.27395 3.29197 3.29957 3.32328 3.33387 3.36849 3.41907 3.43612 3.44399 3.45507 3.45993 3.47457 3.47741 3.53170 3.65226 3.78660 3.79528 3.80770 3.82542 3.84397 3.86036 3.86364 3.89983 3.91666 3.92640 3.94279 3.95154 3.96172 3.96779 3.98357 4.01052 4.02370 4.02456 4.02608 4.03356 4.03666 4.04149 4.04630 4.05483 4.06433 4.09655 4.20187 4.31619 4.34221 4.47100 4.75522 4.78867 5.11425 5.14358 5.14698 5.15114 5.16073 5.17534 5.18810 5.27753 5.29205 5.44476 5.45872 5.48158 5.50161 5.51246 5.53705 5.55009 5.56360 5.59684 5.72910 5.74793 5.75538 5.76823 5.77296 5.79149 5.81116 5.81528 5.87658 6.45304 6.46495 6.51941 6.55155 6.57624 6.59314 6.64140 6.72645 6.82486 14.67468 49.98624 50.00648 50.01324 50.02902 50.03703 50.04010 50.05382 50.07266 50.10753 66.94198 66.96390 66.97492 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 B F F F O 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 1.033394 -0.468951 -0.503571 -0.408340 -1.013246 0.491595 0.244676 0.408304 0.399689 -0.594640 0.321672 -0.732406 0.384354 0.274999 0.342065 -0.791447 0.375462 -0.585486 0.298144 -0.685981 0.283462 -0.642557 0.365415 0.248680 -0.685772 0.373941 0.283571 -0.750968 0.380310 0.353630 -1.00000 -2.1869 -1.0242 -1.7248 2.9675 -128.7255 -102.5069 -104.5960 -5.9276 6.1589 0.7307 -16.7827 9.4359 7.3468 -5.9276 6.1589 0.7307 -36.4832 -46.2974 -28.4064 11.1311 8.5757 -30.2320 -26.2764 3.0079 -1.2159 17.4968 -3305.4184 -1171.8429 -951.8257 -99.6149 59.4195 1.4121 36.6811 51.6649 45.3624 -646.3914 -712.9632 -386.6977 -30.3508 3.2121 1.7076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 31-Jul-2023 0 Wavefunction acidity/ CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000719 RMSD=1.707e-09 Dipole=-0.5159779,-0.5145447,0.9122025 Quadrupole=3.0806506,4.7743602,-7.8550108,2.9624559,-7.0798862,7.2222071 PG=C01 [X(B1F3H17O9)] 0 -0.5457982573 -0.8894493308 0.5211946437 0 -1.3981567257 -1.2026813102 -0.5633778165 0 -1.0729298551 0.294562716 1.1796410028 0 -0.6079924809 -1.9416302197 1.4818799574 0 0.7848237714 -0.6645079399 0.0321294367 0 1.4496000923 -0.6314268669 0.7563723361 0 -0.1854486764 -0.4615713895 4.1581604482 0 -0.0162096341 2.2252454143 -1.0114387123 0 -1.1477513498 0.5297171541 -3.2707273228 0 1.0315600585 2.2396904822 1.8286679974 0 1.1980679661 2.423907791 0.8851040314 0 0.6456427515 0.7226497402 -3.6396442159 0 0.9520790673 -0.1624233044 -3.3614614752 0 0.2080560368 1.7301465896 1.7934806635 0 0.912285109 1.3049821825 -2.9056339128 0 0.9319987432 1.9673552604 -1.0268751932 0 0.922618854 1.0374736603 -0.7202729648 0 0.3676550576 -1.2195168583 3.9447237162 0 -0.0404015078 -1.5885180762 3.1393397717 0 -2.0313631029 0.4010436631 -2.8622061857 0 -1.888351394 -0.2960574132 -2.2051342895 0 1.1685133531 -1.7980520771 -2.4368914864 0 1.1308363086 -1.4633758535 -1.5127530513 0 0.3668625282 -2.3247781822 -2.5147914581 0 -1.8330820743 2.282091547 -0.8210395562 0 -2.0653915095 1.7307272168 -1.5994461939 0 -1.8869081162 1.6692104832 -0.073927998 0 2.426895374 -0.1862359051 2.2134299254 0 1.9205848235 -0.5754477513 2.9479226195 0 2.137861252 0.7473594708 2.1932730233 Gaussian 16 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5458,-.8894,.5212;-1.3982,-1.2027,-.5634;-1.0729,.2946,1.1796;-.608,-1.9416,1.4819;.7848,-.6645,.0321;1.4496,-.6314,.7564;-.1854,-.4616,4.1582;-.0162,2.2252,-1.0114;-1.1478,.5297,-3.2707;1.0316,2.2397,1.8287;1.1981,2.4239,.8851;.6456,.7227,-3.6396;.9521,-.1624,-3.3615;.2081,1.7301,1.7935;.9123,1.305,-2.9056;.932,1.9674,-1.0269;.9226,1.0375,-.7203;.3677,-1.2195,3.9447;-.0404,-1.5885,3.1393;-2.0314,.401,-2.8622;-1.8884,-.2961,-2.2051;1.1685,-1.7981,-2.4369;1.1308,-1.4634,-1.5128;.3669,-2.3248,-2.5148;-1.8331,2.2821,-.821;-2.0654,1.7307,-1.5994;-1.8869,1.6692,-.0739;2.4269,-.1862,2.2134;1.9206,-.5754,2.9479;2.1379,.7474,2.1933; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF8 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1084.0286110905 30 30 30 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) -0.0352045689 0.000000 1.414541 0.000000 1.453721 2.320695 0.000000 1.426138 2.313760 2.303926 0.000000 1.435388 2.325868 2.384921 2.381755 0.000000 2.025709 3.190265 2.720252 2.544932 0.983641 0.000000 3.679735 4.930804 3.198584 3.087328 4.243435 3.778147 0.000000 3.511517 3.723066 3.105644 4.891799 3.175116 3.665287 5.828583 0.000000 4.093294 3.223918 4.457205 5.383881 4.008726 4.930722 7.556259 3.042957 0.000000 3.740195 4.845135 2.938305 4.504646 3.423857 3.093201 3.768881 3.027249 5.803209 0.000000 3.761892 4.689417 3.127026 4.761924 3.230580 3.068373 4.577445 2.260710 5.134371 0.975691 0.000000 4.618547 4.165025 5.134419 5.907622 3.927531 4.669564 7.930880 3.098920 1.841083 5.687951 4.865470 0.000000 4.224597 3.799344 4.993106 5.390488 3.434607 4.174212 7.611056 3.487284 2.212821 5.719608 4.978246 0.977058 0.000000 3.008204 4.090988 2.019561 3.774252 3.028100 2.862526 3.248105 2.857095 5.378238 0.969037 1.512143 5.543048 5.541554 0.000000 4.322579 4.136748 4.653117 5.665864 3.539151 4.177161 7.363622 2.301513 2.231161 4.827165 3.962747 0.974156 1.537089 4.770575 0.000000 3.569557 3.961513 3.418580 4.893423 2.840749 3.193987 5.833778 0.982774 3.380390 2.870227 1.983658 2.908239 3.160167 2.921433 1.992200 0.000000 2.722228 3.229382 2.853735 4.008405 1.865968 2.289851 5.222457 1.541745 3.324014 2.820336 2.138997 2.949332 2.901120 2.703582 2.201697 0.979169 0.000000 3.558636 4.841627 3.466036 2.745712 3.973721 3.417900 0.962268 6.047916 7.577533 4.109085 4.829638 7.834024 7.405359 3.654290 7.321005 5.932237 5.211927 0.000000 2.756593 3.962636 2.907323 1.787182 3.345078 2.968950 1.526120 5.636873 6.841206 4.185946 4.766020 7.194913 6.728981 3.589792 6.769170 5.563016 4.766535 0.975354 0.000000 3.914036 2.873586 4.155293 5.136652 4.176540 5.126130 7.310065 3.288449 0.981945 5.896306 5.344487 2.806101 3.076959 5.334504 3.079619 3.821425 3.703907 7.397013 6.628789 0.000000 3.096358 1.938459 3.531352 4.235718 3.505277 4.474921 6.589294 3.359582 1.538142 5.588154 5.145267 3.084916 3.069690 4.948671 3.301150 3.803381 3.447415 6.615368 5.800757 0.968579 0.000000 3.537612 3.233004 4.741562 4.305039 2.743757 3.411299 6.863971 4.429719 3.388049 5.875127 5.372287 2.841469 1.891284 5.591665 3.148681 4.027701 3.323770 6.457638 5.709618 3.905909 3.413813 0.000000 2.697673 2.713868 3.898194 3.495723 1.773295 2.437761 5.907239 3.895248 3.500694 4.988752 4.567846 3.088331 2.267632 4.688421 3.106717 3.470667 2.631659 5.515974 4.798898 3.911085 3.310214 0.983595 0.000000 3.479990 2.860491 4.752134 4.131649 3.068875 3.839306 6.950171 4.807237 3.318680 6.335759 5.899170 3.260342 2.394808 5.918517 3.691260 4.577738 3.851480 6.553391 5.716392 3.647230 3.049194 0.962368 1.526352 0.000000 3.676597 3.521249 2.920758 4.964283 4.032837 4.663992 5.919021 1.827706 3.088926 3.902425 3.481222 4.064538 4.492941 3.362529 3.582920 2.790537 3.025412 6.310072 5.820647 2.782808 2.926709 5.316778 4.826158 5.378829 0.000000 3.697514 3.181749 3.281901 5.010468 4.064839 4.846114 6.441304 2.188481 2.253368 4.647808 4.159766 3.539539 3.974147 4.084179 3.279321 3.060748 3.190886 6.735093 6.129769 1.834061 2.122748 4.859191 4.519478 4.816725 0.981778 0.000000 2.949489 2.954014 2.030678 4.134529 3.549034 4.136982 5.034458 2.165090 3.473374 3.530266 3.317588 4.474832 4.714086 2.807099 3.998338 2.990524 2.951321 5.438507 4.934316 3.066531 2.899021 5.190482 4.581495 5.195117 0.967831 1.537155 0.000000 3.492145 4.834754 3.680851 3.581497 2.771861 1.810060 3.268352 4.709966 6.585337 2.824911 3.176054 6.185258 5.766720 2.961778 5.542796 4.168003 3.516664 2.881930 2.985173 6.781080 6.177145 5.080056 4.146721 5.583294 5.783429 6.196242 5.223369 0.000000 3.474284 4.872032 3.583974 3.226366 3.130453 2.242287 2.431670 5.222221 7.021943 3.157230 3.711251 6.834221 6.396634 3.095360 6.230314 4.821013 4.129541 1.954489 2.215495 7.094295 6.414051 5.572844 4.616248 5.942681 6.038263 6.471863 5.354164 0.973301 0.000000 3.560480 4.889295 3.397301 3.908511 2.914553 2.106998 3.274151 4.134531 6.379492 1.893117 2.324937 6.020818 5.752292 2.202238 5.273692 3.648541 3.170131 3.173297 3.331095 6.562030 6.053519 5.371888 4.431262 5.894093 5.216308 5.746222 4.710497 0.977521 1.538351 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5807,-.8795,-.6208;.5858,-1.4332,-1.1986;-.8976,.3464,-1.3351;-1.6762,-1.7653,-.8424;-.3477,-.625,.7725;-1.1773,-.4204,1.2598;-4.0809,.1553,-1.088;1.3285,1.9822,.0839;3.4419,-.1429,-.4426;-1.6203,2.5402,.4811;-.7147,2.5839,.8417;3.4573,.1382,1.3768;2.971,-.6618,1.6563;-1.504,1.9643,-.2895;2.7972,.8511,1.448;1.1009,1.8057,1.0236;.6452,.9396,.9912;-4.1231,-.578,-.4662;-3.3276,-1.1044,-.6697;3.2102,-.278,-1.3872;2.4262,-.8462,-1.359;1.7503,-2.1039,1.7418;.9273,-1.6296,1.4865;1.9001,-2.7017,1.0027;1.5334,1.9161,-1.731;2.2345,1.2294,-1.7605;.7185,1.4288,-1.9184;-2.7051,.3333,1.8714;-3.3746,.0259,1.2353;-2.4623,1.2239,1.5499; 0.6365163 0.3555103 0.3339622 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= 660 RedAO= T EigKep= 3.29D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50666109717 -1012.55093450758 -0.044273410404 -1012.55120463246 -0.000270124885 -1012.55169735134 -0.000492718876 -1012.55173046849 -0.000033117155 -1012.55173181439 -0.000001345896 -1012.55173197061 -0.000000156218 -1012.55173199185 -0.000000021243 -1012.55173199232 -0.000000000467 -1012.55173199234 -0.000000000021 -1012.55173199 10 1.009230743603e+03 -4.585273271307e+03 1.479497389190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT3162.600S Mon Jul 31 23:39:33 2023 -24.53220 -24.53185 -24.53073 -19.03230 -19.01508 -19.01483 -19.00658 -19.00489 -19.00412 -19.00135 -18.99998 -18.99926 -6.73411 -1.08243 -1.04201 -1.03869 -0.92107 -0.91100 -0.90576 -0.90177 -0.89391 -0.89086 -0.88823 -0.88042 -0.87457 -0.46281 -0.44099 -0.42787 -0.42130 -0.41564 -0.41471 -0.41351 -0.40949 -0.40716 -0.40349 -0.38470 -0.37876 -0.32753 -0.32077 -0.31294 -0.30529 -0.29952 -0.29555 -0.29185 -0.29085 -0.28453 -0.28095 -0.27705 -0.26874 -0.26453 -0.25908 -0.24441 -0.22633 -0.21605 -0.21222 -0.20704 -0.20497 -0.20356 -0.19961 -0.19693 -0.19171 0.09108 0.10617 0.12607 0.13125 0.16287 0.17378 0.18296 0.18818 0.19432 0.20868 0.21589 0.21949 0.23270 0.23442 0.23901 0.24589 0.25135 0.25452 0.25964 0.26523 0.26809 0.27355 0.27725 0.28307 0.29101 0.29844 0.30355 0.30704 0.31164 0.31606 0.31870 0.32412 0.32841 0.33295 0.33716 0.34499 0.34557 0.34973 0.35414 0.35578 0.36005 0.36711 0.37209 0.37459 0.37625 0.37917 0.38079 0.38385 0.38737 0.39532 0.40202 0.41501 0.42147 0.43086 0.43126 0.44821 0.45508 0.46127 0.46814 0.49580 0.50152 0.50769 0.51598 0.52587 0.53479 0.54705 0.55773 0.56264 0.57645 0.58399 0.58844 0.59231 0.60333 0.60417 0.61473 0.61543 0.62669 0.63584 0.63872 0.64271 0.65470 0.65796 0.66160 0.66649 0.67814 0.68336 0.70375 0.70493 0.71333 0.72072 0.73291 0.73403 0.74261 0.75252 0.75717 0.76422 0.77720 0.77964 0.79128 0.79183 0.81237 0.81733 0.82352 0.83058 0.83839 0.83892 0.84680 0.86803 0.87490 0.88170 0.88687 0.89745 0.92592 0.93408 0.93780 0.94075 0.95620 0.97108 0.97388 0.97844 0.98979 0.99950 1.00872 1.01563 1.02803 1.03408 1.03585 1.04894 1.05138 1.05705 1.06618 1.07223 1.07438 1.08646 1.09222 1.10204 1.11033 1.11354 1.11838 1.12017 1.12628 1.13547 1.13642 1.14173 1.14995 1.15470 1.16337 1.17224 1.17317 1.18063 1.18237 1.18676 1.19301 1.20269 1.21250 1.21505 1.22105 1.22642 1.23741 1.25052 1.25855 1.26040 1.27034 1.27796 1.28250 1.30865 1.31031 1.31832 1.32312 1.32795 1.33063 1.34397 1.34743 1.35940 1.37096 1.37501 1.38480 1.39119 1.39615 1.40231 1.40533 1.42068 1.42440 1.43800 1.44675 1.45210 1.47046 1.47162 1.47697 1.49136 1.49343 1.50459 1.51456 1.52348 1.53012 1.53490 1.54880 1.56030 1.56061 1.57150 1.58240 1.59001 1.59948 1.60470 1.62396 1.63262 1.64260 1.65489 1.66037 1.67330 1.67731 1.68288 1.69960 1.70695 1.72631 1.74333 1.75267 1.76781 1.77581 1.78548 1.78690 1.79916 1.81641 1.83509 1.84190 1.86092 1.87109 1.89492 1.91054 1.92579 1.94892 1.96414 2.00364 2.01306 2.03850 2.04594 2.06083 2.07710 2.09286 2.10003 2.12294 2.13463 2.15774 2.18498 2.19199 2.20058 2.21563 2.23203 2.24317 2.25914 2.27266 2.28154 2.31593 2.32761 2.33610 2.35839 2.38450 2.39906 2.40170 2.42912 2.47037 2.49937 2.50490 2.64431 2.66351 2.70859 2.78490 2.79773 2.81528 2.82058 2.84339 2.85189 2.85492 2.87022 2.88856 2.90161 2.91552 2.93971 2.95386 2.96895 2.99386 2.99757 3.01304 3.02798 3.07210 3.11561 3.19555 3.23565 3.24869 3.26755 3.27320 3.28143 3.29040 3.29786 3.30514 3.32828 3.34516 3.37140 3.38386 3.40492 3.42299 3.43865 3.44415 3.46076 3.46428 3.48938 3.49676 3.50767 3.51833 3.52772 3.53001 3.54447 3.55676 3.56210 3.56334 3.57022 3.59667 3.60060 3.60523 3.62124 3.63177 3.64991 3.65247 3.66394 3.66855 3.69590 3.69838 3.69879 3.71867 3.72970 3.77564 3.83195 3.84867 3.87067 3.94031 3.99169 3.99871 4.00669 4.02401 4.04144 4.05256 4.08543 4.12902 4.14513 4.17699 4.22650 4.23143 4.24081 4.25152 4.27206 4.28954 4.30235 4.31069 4.31481 4.33077 4.35867 4.36351 4.36704 4.38377 4.41318 4.42925 4.43650 4.45194 4.46409 4.47997 4.48206 4.48944 4.50732 4.56026 4.74685 4.76717 4.77344 4.78880 4.79658 4.81778 4.83313 4.84469 4.85621 4.86451 4.86561 4.87975 4.88981 4.90182 4.91572 4.92987 4.94944 4.96098 4.96934 4.98296 4.99801 5.01333 5.02848 5.03480 5.04787 5.06031 5.07310 5.08377 5.10016 5.11093 5.12038 5.13034 5.13980 5.14089 5.14503 5.14849 5.15865 5.16327 5.17960 5.21524 5.23189 5.25117 5.27613 5.28197 5.29794 5.30806 5.31746 5.32501 5.33828 5.34347 5.35425 5.36525 5.37781 5.39060 5.39260 5.39491 5.40400 5.40806 5.41230 5.42328 5.43301 5.43900 5.44378 5.46068 5.46363 5.47871 5.49935 5.50261 5.51707 5.53011 5.53907 5.54822 5.55125 5.55854 5.56879 5.57597 5.61047 5.62806 5.65532 5.67556 5.68030 5.70767 5.71034 5.71452 5.71756 5.72397 5.73099 5.74282 5.75517 5.76475 5.77499 5.78272 5.79292 5.80662 5.81162 5.82605 5.84007 5.86795 5.88968 5.89781 5.91209 5.91900 5.94372 5.96925 5.97249 6.01030 6.01417 6.04100 6.11125 6.23441 6.59427 6.62496 6.65513 6.65843 6.71689 6.74301 6.76248 6.76770 6.77746 6.79663 6.80586 6.84728 6.84950 6.87403 6.93168 6.97439 6.97966 7.03240 7.05514 7.07881 7.08702 7.09411 7.10197 7.12033 7.12319 7.13735 7.14008 7.15290 7.15783 7.17114 7.17915 7.19318 7.19659 7.21535 7.23333 7.24376 7.24626 7.28747 7.34906 7.43961 7.49643 7.52045 7.55353 7.57751 7.77044 8.17406 8.18988 14.46086 14.47089 14.47657 14.48223 14.48904 14.49121 14.49677 14.49780 14.50109 14.50934 14.51030 14.51539 14.51934 14.52257 14.52675 14.53893 14.54226 14.55878 14.56248 14.56899 14.57715 14.58005 14.59193 14.59741 14.64838 14.66100 14.72998 14.76866 14.77912 14.79411 14.81151 14.81567 14.81905 14.82220 14.82804 14.91394 15.09198 15.18855 15.19871 15.20138 15.20182 15.20467 15.20646 15.20915 15.21534 16.15032 19.46279 19.48241 19.49065 19.50119 19.51005 19.53835 19.54335 19.57977 19.59371 19.61662 19.63215 19.68897 19.70540 19.74568 19.79591 50.10980 50.13911 50.14745 50.16137 50.16604 50.17073 50.17441 50.18750 50.33424 67.11256 67.18317 67.18913 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 B F F F O 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 1.299253 -0.534243 -0.465680 -0.519582 -1.064482 0.457244 0.230347 0.386810 0.390743 -0.621948 0.301105 -0.679783 0.358760 0.287225 0.305598 -0.800299 0.412573 -0.607020 0.342819 -0.730553 0.331223 -0.693105 0.448510 0.228981 -0.654349 0.362929 0.258511 -0.735778 0.349068 0.355125 -1.00000 -2.0614 -0.9025 -1.5365 2.7249 -126.3865 -101.3145 -103.3364 -5.4481 5.7104 0.6067 -16.0407 9.0313 7.0094 -5.4481 5.7104 0.6067 -34.2482 -43.3328 -26.3529 10.9516 8.4136 -28.5859 -24.9026 2.7245 -1.1624 17.0269 -3240.8273 -1160.4562 -943.6736 -90.2581 54.5192 2.2017 35.7921 47.7146 42.7345 -640.2580 -703.6106 -381.2213 -31.7508 3.3149 1.0924 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 31-Jul-2023 0 Single Point acidity/ CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.551732 RMSD=4.521e-09 Dipole=-0.450063,-0.4623236,0.8561376 Quadrupole=2.9719954,4.6364047,-7.6084001,2.7132566,-6.6756786,6.7701446 PG=C01 [X(B1F3H17O9)] 0 -0.5457982573 -0.8894493308 0.5211946437 0 -1.3981567257 -1.2026813102 -0.5633778165 0 -1.0729298551 0.294562716 1.1796410028 0 -0.6079924809 -1.9416302197 1.4818799574 0 0.7848237714 -0.6645079399 0.0321294367 0 1.4496000923 -0.6314268669 0.7563723361 0 -0.1854486764 -0.4615713895 4.1581604482 0 -0.0162096341 2.2252454143 -1.0114387123 0 -1.1477513498 0.5297171541 -3.2707273228 0 1.0315600585 2.2396904822 1.8286679974 0 1.1980679661 2.423907791 0.8851040314 0 0.6456427515 0.7226497402 -3.6396442159 0 0.9520790673 -0.1624233044 -3.3614614752 0 0.2080560368 1.7301465896 1.7934806635 0 0.912285109 1.3049821825 -2.9056339128 0 0.9319987432 1.9673552604 -1.0268751932 0 0.922618854 1.0374736603 -0.7202729648 0 0.3676550576 -1.2195168583 3.9447237162 0 -0.0404015078 -1.5885180762 3.1393397717 0 -2.0313631029 0.4010436631 -2.8622061857 0 -1.888351394 -0.2960574132 -2.2051342895 0 1.1685133531 -1.7980520771 -2.4368914864 0 1.1308363086 -1.4633758535 -1.5127530513 0 0.3668625282 -2.3247781822 -2.5147914581 0 -1.8330820743 2.282091547 -0.8210395562 0 -2.0653915095 1.7307272168 -1.5994461939 0 -1.8869081162 1.6692104832 -0.073927998 0 2.426895374 -0.1862359051 2.2134299254 0 1.9205848235 -0.5754477513 2.9479226195 0 2.137861252 0.7473594708 2.1932730233