Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 64 64 326 (5D, 7F) def2SVP 87 87 C1[X(C15H12BN3)] C1[X(C15H12BN3)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 232.99159999999992 0 1 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.8794,1.2023,0;-4.6037,0,.0001;-3.8794,-1.2023,.0001;-2.5053,-1.1906,-.0001;-2.5053,1.1906,-.0001;-4.3902,2.1663,0;-5.6941,0,.0003;-4.3902,-2.1663,0;-1.8869,-2.0917,-.0001;-1.8869,2.0917,-.0001;-1.799,0,-.0001;.6046,-1.2378,-.0001;.6046,1.2378,-.0001;1.9354,-.7384,0;1.9354,.7384,0;1.3557,-3.3973,.0001;2.9965,-1.633,.0001;1.3557,3.3973,.0001;2.9965,1.633,.0001;2.6933,-2.9969,0;1.1062,-4.4639,-.0002;4.0351,-1.2919,0;2.6933,2.9969,0;1.1062,4.4639,-.0002;4.0351,1.2919,0;3.4854,-3.7478,-.0001;3.4854,3.7478,-.0001;-.3567,0,-.0003;.3275,2.5479,.0001;.3275,-2.5479,.0001;-.4084,0,-1.1792; /usr/local/CompChem/Gaussian/g16/g16 Output=23_HAT_p.log chk=23_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.4036 1.3741 1.091 1.4036 1.0905 1.3741 1.091 1.0929 1.3844 1.0929 1.3844 1.4423 1.4214 1.5673 1.3391 1.4214 1.5673 1.3391 1.4768 1.3879 1.3879 1.3962 1.0954 1.3336 1.3972 1.0932 1.3962 1.0954 1.3336 1.3972 1.0932 1.0915 1.0915 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 120.5761 121.0197 118.4042 117.8732 121.0635 121.0634 120.5761 121.0198 118.4041 123.9732 121.165 114.8619 123.9732 121.165 114.8618 118.6447 120.6776 120.6777 107.2648 122.5131 130.2221 107.2648 122.5131 130.2221 110.5699 119.2971 130.133 110.5699 119.2972 130.1329 119.8333 123.7736 116.3931 117.5992 121.687 120.7138 119.8333 123.7735 116.3932 117.5991 121.687 120.7138 119.1994 119.8671 120.9335 119.1995 119.8671 120.9335 127.8347 127.8347 87.497 104.3306 91.5481 91.5481 117.6176 117.6176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 -0.0003 179.9903 179.996 -0.0134 179.9973 -0.0002 0.0009 -179.9966 0.0003 -179.996 -179.9903 0.0135 -179.9973 0.0002 -0.0009 179.9966 -0.0007 -179.9942 179.997 0.0035 0.0007 179.9942 -179.997 -0.0035 -0.0198 -179.9865 89.9969 179.9869 0.0202 -89.9965 0.0057 -179.9963 -179.9882 0.0099 -179.9816 -0.0087 91.9855 0.0116 179.9845 -88.0213 -0.0129 179.9948 -0.0058 179.9963 179.9881 -0.0099 179.9816 0.0088 -91.9855 -0.0116 -179.9845 88.0213 0.0129 -179.9948 0.0 179.9977 -179.9977 0.0 0.0024 179.9928 180.0 -0.0097 -0.0023 -179.9929 -179.9999 0.0096 179.9826 -0.0141 0.008 -179.9888 0.004 -179.9715 -0.0107 179.986 179.9988 -0.0045 -179.9825 0.0141 -0.008 179.9887 -0.0039 179.9714 0.0106 -179.986 -179.9987 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 345 A 326 A 559 345 1267.5184747084 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.01146 0.01563 0.01616 0.01661 0.01688 0.01794 0.01956 0.02019 0.02115 0.02128 0.02132 0.02137 0.02139 0.02173 0.02178 0.02189 0.02193 0.02210 0.02233 0.02278 0.02281 0.02286 0.02413 0.02431 0.02675 0.04097 0.05211 0.05695 0.12924 0.15670 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16014 0.16021 0.16150 0.17624 0.22000 0.22000 0.22091 0.22110 0.22726 0.23348 0.23469 0.23941 0.24872 0.24912 0.24962 0.25320 0.25825 0.26053 0.28963 0.33868 0.34196 0.34199 0.34440 0.34442 0.34483 0.34526 0.34641 0.34642 0.34699 0.34702 0.34763 0.36817 0.39625 0.42989 0.43050 0.44272 0.44304 0.44833 0.44950 0.46649 0.46895 0.46916 0.48584 0.48870 0.50632 0.55598 0.55771 0.57371 0.57462 -5.88477295e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63213 2.62185 2.06033 2.63213 2.06357 2.62185 2.06033 2.07156 2.53904 2.07156 2.53904 3.00570 2.67663 3.05491 2.52578 2.67663 3.05491 2.52578 2.78602 2.62676 2.62676 2.63368 2.07063 2.52603 2.63842 2.06657 2.63368 2.07063 2.52603 2.63842 2.06657 2.06286 2.06286 2.31923 2.07974 2.12058 2.08287 2.07627 2.10346 2.10346 2.07974 2.12058 2.08287 2.15755 2.11304 2.01251 2.15755 2.11304 2.01251 2.10454 2.08868 2.08868 1.90524 2.12957 2.24746 1.90524 2.12957 2.24746 1.92963 2.08722 2.26581 1.92963 2.08722 2.26581 2.09271 2.15882 2.03166 2.05416 2.12311 2.10585 2.09271 2.15882 2.03166 2.05416 2.12311 2.10585 2.07557 2.09465 2.11290 2.07557 2.09465 2.11290 1.99934 1.99934 1.85423 1.73801 1.93708 1.93708 2.06036 2.06036 0.00174 -3.13953 -3.13988 0.00204 -3.12980 -0.00300 0.01182 3.13861 -0.00174 3.13988 3.13953 -0.00204 3.12980 0.00300 -0.01182 -3.13861 -0.00427 -3.09110 -3.13224 0.06412 0.00427 3.09110 3.13224 -0.06412 -0.60136 -2.59449 1.54366 2.59449 0.60136 -1.54366 0.11126 -3.06187 -3.07259 0.03745 -2.30348 -0.16174 1.88005 0.88408 3.02582 -1.21558 -0.02002 3.07037 -0.11126 3.06187 3.07259 -0.03745 2.30348 0.16174 -1.88005 -0.88408 -3.02582 1.21558 0.02002 -3.07037 0.00000 3.10588 -3.10588 0.00000 -0.02182 3.13141 3.08132 -0.04864 0.02182 -3.13141 -3.08132 0.04864 -3.11786 0.01193 0.02657 -3.12683 -0.01218 3.13216 -0.00809 -3.13775 3.12199 -0.00767 3.11786 -0.01193 -0.02657 3.12683 0.01218 -3.13216 0.00809 3.13775 -3.12199 0.00767 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00009 0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00005 0.00004 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00003 0.00003 -0.00000 -0.00003 0.00003 0.00000 0.00015 0.00009 0.00006 0.00000 -0.00015 -0.00021 -0.00021 -0.00006 -0.00011 -0.00011 0.00001 -0.00010 -0.00015 -0.00009 -0.00006 -0.00000 0.00015 0.00021 0.00021 0.00006 0.00011 0.00011 -0.00001 0.00010 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 -0.00007 -0.00006 0.00001 -0.00001 0.00007 0.00006 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00033 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00023 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00010 0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00006 0.00010 -0.00007 -0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00010 -0.00011 -0.00013 -0.00013 0.00010 0.00011 0.00013 0.00013 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00000 0.00001 -0.00006 -0.00002 -0.00000 0.00004 0.00006 -0.00000 -0.00000 -0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00006 0.00002 0.00000 -0.00004 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00007 0.00002 0.00007 0.00002 0.00007 -0.00005 -0.00004 0.00009 0.00009 -0.00009 0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00005 0.00004 -0.00009 -0.00009 0.00009 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00043 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00023 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00008 -0.00008 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00008 -0.00008 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00006 -0.00006 -0.00009 -0.00008 0.00006 0.00006 0.00009 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00015 0.00009 0.00007 0.00002 -0.00020 -0.00022 -0.00020 -0.00012 -0.00013 -0.00012 0.00005 -0.00004 -0.00015 -0.00009 -0.00007 -0.00002 0.00020 0.00022 0.00020 0.00012 0.00013 0.00012 -0.00005 0.00004 -0.00000 -0.00006 0.00006 0.00000 -0.00003 -0.00006 -0.00010 -0.00012 0.00003 0.00006 0.00010 0.00012 -0.00003 -0.00002 0.00009 0.00010 -0.00010 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00009 -0.00010 0.00010 -0.00001 0.00002 0.00003 -0.00000 -0.00000 2.63214 2.62183 2.06033 2.63214 2.06357 2.62183 2.06033 2.07158 2.53906 2.07158 2.53906 3.00612 2.67661 3.05489 2.52578 2.67661 3.05489 2.52578 2.78606 2.62677 2.62677 2.63369 2.07063 2.52602 2.63842 2.06657 2.63369 2.07063 2.52602 2.63842 2.06657 2.06286 2.06286 2.31899 2.07975 2.12056 2.08288 2.07627 2.10346 2.10346 2.07975 2.12056 2.08288 2.15758 2.11302 2.01250 2.15758 2.11302 2.01250 2.10457 2.08866 2.08866 1.90522 2.12956 2.24748 1.90522 2.12956 2.24748 1.92962 2.08723 2.26580 1.92962 2.08723 2.26580 2.09270 2.15882 2.03166 2.05416 2.12311 2.10586 2.09270 2.15882 2.03166 2.05416 2.12311 2.10586 2.07557 2.09466 2.11290 2.07557 2.09466 2.11290 1.99932 1.99932 1.85423 1.73802 1.93709 1.93709 2.06037 2.06037 0.00169 -3.13944 -3.13996 0.00209 -3.12983 -0.00301 0.01181 3.13864 -0.00169 3.13996 3.13944 -0.00209 3.12983 0.00301 -0.01181 -3.13864 -0.00433 -3.09115 -3.13233 0.06404 0.00433 3.09115 3.13233 -0.06404 -0.60137 -2.59449 1.54366 2.59449 0.60137 -1.54366 0.11141 -3.06178 -3.07252 0.03747 -2.30368 -0.16195 1.87985 0.88396 3.02569 -1.21569 -0.01997 3.07032 -0.11141 3.06178 3.07252 -0.03747 2.30368 0.16195 -1.87985 -0.88396 -3.02569 1.21569 0.01997 -3.07032 -0.00000 3.10581 -3.10581 0.00000 -0.02184 3.13135 3.08122 -0.04876 0.02184 -3.13135 -3.08122 0.04876 -3.11789 0.01191 0.02666 -3.12673 -0.01228 3.13217 -0.00811 -3.13778 3.12200 -0.00767 3.11789 -0.01191 -0.02666 3.12673 0.01228 -3.13217 0.00811 3.13778 -3.12200 0.00767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000008 0.000613 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.942268e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.3929 1.3874 1.0903 1.3929 1.092 1.3874 1.0903 1.0962 1.3436 1.0962 1.3436 1.5905 1.4164 1.6166 1.3366 1.4164 1.6166 1.3366 1.4743 1.39 1.39 1.3937 1.0957 1.3367 1.3962 1.0936 1.3937 1.0957 1.3367 1.3962 1.0936 1.0916 1.0916 1.2273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 119.1601 121.5002 119.3396 118.9614 120.5193 120.5193 119.1601 121.5002 119.3396 123.6183 121.0683 115.3085 123.6183 121.0683 115.3085 120.5813 119.6723 119.6723 109.1623 122.0154 128.7697 109.1623 122.0154 128.7697 110.5596 119.5891 129.8211 110.5596 119.5891 129.8211 119.9033 123.6912 116.4053 117.6947 121.6454 120.6564 119.9033 123.6912 116.4053 117.6947 121.6454 120.6564 118.9215 120.0148 121.0602 118.9215 120.0148 121.0602 114.5535 114.5535 106.2394 99.5806 110.9867 110.9867 118.05 118.05 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 0.0996 -179.8816 -179.9018 0.117 -179.3243 -0.172 0.677 179.8294 -0.0996 179.9018 179.8816 -0.117 179.3243 0.172 -0.677 -179.8294 -0.2449 -177.1068 -179.464 3.674 0.2449 177.1068 179.464 -3.674 -34.4557 -148.6536 88.4454 148.6536 34.4557 -88.4454 6.3748 -175.4325 -176.0467 2.146 -131.9798 -9.2669 107.719 50.6539 173.3668 -69.6474 -1.1468 175.919 -6.3748 175.4325 176.0467 -2.146 131.9798 9.2669 -107.719 -50.6539 -173.3668 69.6474 1.1468 -175.919 0.0 177.9536 -177.9536 0.0 -1.2499 179.4166 176.5466 -2.7869 1.2499 -179.4166 -176.5466 2.7869 -178.6403 0.6836 1.5221 -179.1541 -0.6976 179.4596 -0.4633 -179.7799 178.8771 -0.4395 178.6403 -0.6836 -1.5221 179.1541 0.6976 -179.4596 0.4633 179.7799 -178.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0213893170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.8794,1.2023,0;-4.6037,0,.0001;-3.8794,-1.2023,.0001;-2.5053,-1.1906,0;-2.5053,1.1906,-.0001;-4.3902,2.1663,0;-5.6941,0,.0003;-4.3902,-2.1663,0;-1.887,-2.0917,-.0001;-1.887,2.0917,-.0001;-1.799,0,-.0001;.6046,-1.2378,-.0001;.6046,1.2378,-.0001;1.9354,-.7384,0;1.9354,.7384,0;1.3557,-3.3973,.0001;2.9965,-1.633,.0001;1.3557,3.3973,.0001;2.9965,1.633,.0001;2.6933,-2.9969,0;1.1062,-4.4639,-.0002;4.0352,-1.2919,0;2.6933,2.9969,0;1.1062,4.4639,-.0002;4.0352,1.2919,0;3.4854,-3.7478,-.0001;3.4854,3.7478,-.0001;-.3567,0,-.0003;.3275,2.5479,.0001;.3275,-2.5479,.0001;-.4084,0,-1.1792; 0.000000 1.403595 0.000000 2.404630 1.403595 0.000000 2.759397 2.412576 1.374130 0.000000 1.374129 2.412576 2.759397 2.381256 0.000000 1.090983 2.176828 3.407158 3.849928 2.122435 0.000000 2.176876 1.090489 2.176875 3.403832 3.403831 2.528493 0.000000 3.407159 2.176829 1.090984 2.122436 3.849928 4.332677 2.528493 0.000000 3.849753 3.428670 2.181966 1.092873 3.340092 4.939367 4.343963 2.504368 0.000000 2.181965 3.428669 3.849753 3.340092 1.092873 2.504367 4.343963 4.939368 4.183440 0.000000 2.402833 2.804631 2.402833 1.384368 1.384369 3.377461 3.895120 3.377462 2.093567 2.093567 0.000000 5.104980 5.353352 4.484191 3.110329 3.945775 6.044543 6.419245 5.080414 2.633852 4.158560 2.703643 0.000000 4.484192 5.353353 5.104980 3.945774 3.110331 5.080416 6.419246 6.044543 4.158559 2.633855 2.703643 2.475578 0.000000 6.130109 6.580593 5.833276 4.463687 4.841603 6.960639 7.665172 6.484757 4.054837 4.756023 3.806704 1.421368 2.382473 0.000000 5.833276 6.580593 6.130108 4.841601 4.463688 6.484757 7.665172 6.960639 4.756020 4.054839 3.806704 2.382473 1.421368 1.476783 0.000000 6.968704 6.859698 5.676648 4.447129 5.996386 7.998087 7.825715 5.876274 3.495606 6.375270 4.636149 2.286389 4.695544 2.721365 4.176119 0.000000 7.437532 7.773590 6.889376 5.519576 6.184074 8.306499 8.842715 7.405921 4.904934 6.141763 5.065914 2.424278 3.736603 1.387880 2.597940 2.409370 0.000000 5.676650 6.859699 6.968705 5.996386 4.447131 5.876277 7.825718 7.998089 6.375269 3.495609 4.636149 4.695544 2.286389 4.176120 2.721365 6.794598 5.291105 0.000000 6.889378 7.773591 7.437532 6.184073 5.519579 7.405924 8.842716 8.306500 6.141761 4.904938 5.065915 3.736603 2.424279 2.597939 1.387880 5.291104 3.265936 2.409370 0.000000 7.799582 7.888371 6.813274 5.503461 6.675386 8.765527 8.906739 7.132000 4.668803 6.846334 5.400185 2.730716 4.721740 2.382261 3.811385 1.396227 1.397210 6.532583 4.639766 0.000000 7.547314 7.247644 5.957676 4.874137 6.709440 8.612203 8.134524 5.957247 3.819152 7.206582 5.326018 3.264859 5.723701 3.816674 5.267961 1.095399 3.404040 7.865155 6.383188 2.161263 0.000000 8.298280 8.734871 7.915081 6.541278 6.995776 9.107466 9.814693 8.470620 5.975875 6.820560 5.975498 3.430949 4.262355 2.171496 2.920791 3.407690 1.093245 5.400726 3.103791 2.169727 4.317495 0.000000 6.813275 7.888372 7.799582 6.675384 5.503462 7.132001 8.906740 8.765527 6.846331 4.668805 5.400184 4.721740 2.730715 3.811384 2.382261 6.532582 4.639766 1.396226 1.397210 5.993760 7.627720 4.493778 0.000000 5.957678 7.247646 7.547315 6.709440 4.874139 5.957251 8.134528 8.612205 7.206582 3.819155 5.326019 5.723701 3.264859 5.267961 3.816674 7.865155 6.383188 1.095398 3.404040 7.627720 8.927794 6.458164 2.161263 0.000000 7.915082 8.734872 8.298280 6.995775 6.541280 8.470621 9.814693 9.107465 6.820558 5.975878 5.975498 4.262355 3.430949 2.920792 2.171497 5.400726 3.103792 3.407690 1.093244 4.493779 6.458164 2.583742 2.169726 4.317495 0.000000 8.873802 8.915106 7.792330 6.513703 7.763832 9.848976 9.915161 8.032848 5.621834 7.934866 6.478521 3.820863 5.758014 3.385110 4.746391 2.158389 2.170580 7.455714 5.402897 1.091490 2.484717 2.516660 6.791000 8.549401 5.069523 0.000000 7.792331 8.915107 8.873802 7.763831 6.513705 8.032850 9.915163 9.848976 7.934864 5.621836 6.478522 5.758015 3.820863 4.746391 3.385111 7.455714 5.402897 2.158388 2.170580 6.791001 8.549401 5.069522 1.091490 2.484717 2.516659 7.495518 0.000000 3.722249 4.246959 3.722249 2.456473 2.456475 4.578453 5.337448 4.578452 2.591711 2.591713 1.442328 1.567250 1.567251 2.408077 2.408077 3.804459 3.729665 3.804461 3.729666 4.275931 4.697480 4.577913 4.275931 4.697481 4.577914 5.367280 5.367280 0.000000 4.416891 5.550520 5.635818 4.690595 3.141222 4.733129 6.538518 6.669407 5.141008 2.260968 3.318733 3.795821 1.339101 3.658545 2.420652 6.033454 4.960148 1.333649 2.821435 6.028383 7.054900 5.337644 2.407980 2.068168 3.914613 7.043282 3.378183 2.638173 0.000000 5.635818 5.550519 4.416889 3.141220 4.690596 6.669406 6.538517 4.733127 2.260965 5.141009 3.318733 1.339101 3.795821 2.420652 3.658545 1.333648 2.821435 6.033455 4.960149 2.407980 2.068167 3.914614 6.028383 7.054901 5.337645 3.378183 7.043283 2.638173 5.095806 0.000000 3.857981 4.357839 3.857983 2.684224 2.684222 4.683823 5.415737 4.683826 2.819845 2.819841 1.823200 1.987108 1.987109 2.725619 2.725619 4.005561 3.956081 4.005563 3.956082 4.471278 4.859052 4.775435 4.471278 4.859053 4.775435 5.531548 5.531548 1.180000 2.902436 2.902435 0.000000 C15H12BN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.8762,-1.2023,-.0115;-4.6005,0,-.012;-3.8762,1.2023,-.0115;-2.5021,1.1906,-.0106;-2.5021,-1.1906,-.0106;-4.387,-2.1663,-.0118;-5.6909,0,-.0129;-4.387,2.1663,-.0118;-1.8838,2.0917,-.0102;-1.8838,-2.0917,-.0102;-1.7958,0,-.0102;.6078,1.2378,-.0087;.6078,-1.2378,-.0087;1.9386,.7384,-.008;1.9386,-.7384,-.008;1.3589,3.3973,-.0085;2.9997,1.633,-.0075;1.3589,-3.3973,-.0085;2.9997,-1.633,-.0075;2.6965,2.9969,-.0077;1.1094,4.4639,-.0084;4.0384,1.2919,-.0068;2.6965,-2.9969,-.0077;1.1094,-4.4639,-.0084;4.0384,-1.2919,-.0068;3.4886,3.7478,-.007;3.4886,-3.7478,-.007;-.3535,0,-.0091;.3307,-2.5479,-.0091;.3307,2.5479,-.0091;-.4059,0,1.1697; 0.5328502 0.3395700 0.2076378 -14.53937 -14.42272 -14.42271 -10.36808 -10.36806 -10.35186 -10.34180 -10.34178 -10.31816 -10.31816 -10.30504 -10.30493 -10.30219 -10.30218 -10.29149 -10.29148 -10.29098 -10.29084 -6.79600 -1.09532 -1.02109 -1.01440 -0.93937 -0.90869 -0.89345 -0.87020 -0.86108 -0.80591 -0.77131 -0.75923 -0.73593 -0.72270 -0.67988 -0.67913 -0.66370 -0.61671 -0.61074 -0.59855 -0.57897 -0.57281 -0.57271 -0.55422 -0.54829 -0.53806 -0.52619 -0.50033 -0.49219 -0.48521 -0.48251 -0.47840 -0.46552 -0.46543 -0.46469 -0.43951 -0.42604 -0.40254 -0.38147 -0.37841 -0.36667 -0.34754 -0.32161 -0.30965 -0.28355 -0.27770 -0.01356 0.02754 0.03132 0.07079 0.07207 0.11078 0.12796 0.15351 0.16324 0.16675 0.17210 0.18330 0.18730 0.19674 0.21682 0.22289 0.23854 0.24126 0.24465 0.26356 0.26750 0.28025 0.28076 0.29506 0.31381 0.31836 0.32497 0.33859 0.34829 0.35357 0.36513 0.36580 0.37564 0.37841 0.39935 0.40626 0.43278 0.44141 0.44610 0.45207 0.45825 0.46865 0.47153 0.49789 0.49851 0.51246 0.51797 0.52583 0.53251 0.53745 0.53974 0.54830 0.55320 0.56249 0.56493 0.56848 0.57016 0.57792 0.58422 0.59364 0.61545 0.61661 0.63414 0.63563 0.64702 0.65744 0.67571 0.69795 0.70064 0.70232 0.70924 0.71749 0.72133 0.72920 0.73970 0.74026 0.75144 0.75481 0.75850 0.76228 0.77294 0.77383 0.78344 0.78439 0.79344 0.79854 0.80010 0.81277 0.82012 0.82544 0.82746 0.83583 0.85750 0.86427 0.87527 0.88009 0.88292 0.90052 0.91443 0.92106 0.96475 0.96719 0.97741 0.98386 1.00098 1.01504 1.02471 1.03770 1.04612 1.10226 1.10925 1.11842 1.12609 1.16146 1.16775 1.17879 1.18777 1.19874 1.20352 1.24066 1.24473 1.26887 1.29394 1.29562 1.30761 1.30787 1.31503 1.34134 1.34407 1.35069 1.35457 1.35702 1.36456 1.38242 1.39517 1.40884 1.40989 1.41357 1.41893 1.46093 1.47453 1.48383 1.49569 1.51482 1.58051 1.58468 1.58873 1.63695 1.68611 1.72120 1.72579 1.76118 1.77505 1.77662 1.78083 1.78408 1.80136 1.81192 1.81539 1.81693 1.82743 1.82779 1.83852 1.84278 1.84324 1.86119 1.86194 1.87470 1.90379 1.90621 1.91671 1.92354 1.92706 1.93457 1.96479 1.98868 1.99468 1.99590 2.02447 2.03513 2.03603 2.03864 2.04261 2.05072 2.06744 2.06944 2.07162 2.08623 2.10363 2.10419 2.13321 2.14384 2.17447 2.18509 2.20049 2.22323 2.22603 2.24265 2.24967 2.25189 2.26660 2.27131 2.28932 2.32405 2.34199 2.35937 2.38076 2.39383 2.40623 2.40724 2.42064 2.42757 2.44610 2.47596 2.48371 2.48793 2.48975 2.52860 2.53068 2.54428 2.57166 2.60137 2.63278 2.66034 2.66434 2.69346 2.72326 2.73316 2.74494 2.74951 2.77185 2.77555 2.77886 2.78822 2.81230 2.81510 2.81627 2.81648 2.85628 2.86434 2.93420 2.94044 2.95218 2.96368 2.99482 3.02363 3.07033 3.07099 3.10165 3.12443 3.15343 3.18109 3.18159 3.20011 3.24040 3.27992 3.43485 3.47628 3.52358 3.64475 3.71159 3.77434 1-A. -3.5618 -0.0000 -0.0867 3.5629 -76.5891 -104.6183 -114.8167 0.0000 0.0987 -0.0000 22.0856 -5.9436 -16.1420 0.0000 0.0987 -0.0000 -79.1876 -0.0001 -0.7873 1.6690 -0.0000 -0.0364 -4.0773 -0.0000 0.2138 0.0001 -3372.4106 -2464.6193 -130.4778 0.0000 0.9704 0.0000 -0.0002 0.2828 -0.0000 -988.1424 -775.1313 -501.7562 -0.0004 0.0801 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7195,1.1999,.2832;-4.3868,0,.5181;-3.7195,-1.1999,.2832;-2.4119,-1.167,-.1792;-2.4119,1.167,-.1792;-4.2015,2.1627,.4546;-5.4169,0,.8803;-4.2015,-2.1627,.4546;-1.8155,-2.0651,-.3778;-1.8155,2.0651,-.3778;-1.7833,0,-.3989;.6135,-1.2346,-.5055;.6135,1.2346,-.5055;1.8705,-.7371,-.0827;1.8705,.7371,-.0827;1.2951,-3.3913,-.1344;2.8696,-1.6273,.2936;1.2951,3.3913,-.1344;2.8696,1.6273,.2936;2.5702,-2.9906,.2605;1.0358,-4.4558,-.1449;3.8552,-1.2806,.6165;2.5702,2.9906,.2605;1.0358,4.4558,-.1449;3.8552,1.2806,.6165;3.3126,-3.7374,.548;3.3126,3.7374,.548;-.3084,0,-.9945;.3361,2.542,-.5164;.3361,-2.542,-.5164;-.4315,0,-2.2156; 0.000000 1.392865 0.000000 2.399789 1.392865 0.000000 2.743352 2.397547 1.387422 0.000000 1.387422 2.397547 2.743352 2.333972 0.000000 1.090279 2.171574 3.401307 3.832952 2.143835 0.000000 2.162717 1.091996 2.162717 3.393341 3.393341 2.517110 0.000000 3.401307 2.171574 1.090279 2.143835 3.832952 4.325455 2.517110 0.000000 3.836999 3.417377 2.193351 1.096223 3.292664 4.925496 4.337913 2.528878 0.000000 2.193351 3.417377 3.836999 3.292664 1.096223 2.528878 4.337913 4.925496 4.130267 0.000000 2.377860 2.760254 2.377860 1.343602 1.343602 3.354663 3.852250 3.354663 2.065494 2.065494 0.000000 5.032311 5.251161 4.404401 3.043688 3.876458 5.970597 6.309591 4.996789 2.570323 4.099359 2.698173 0.000000 4.404401 5.251161 5.032311 3.876458 3.043688 4.996789 6.309591 5.970597 4.099359 2.570323 2.698173 2.469135 0.000000 5.927445 6.329110 5.621085 4.304972 4.687618 6.750366 7.387650 6.260226 3.929079 4.639711 3.740784 1.416410 2.376228 0.000000 5.621085 6.329110 5.927445 4.687618 4.304973 6.260226 7.387650 6.750366 4.639711 3.929079 3.740784 2.376228 1.416410 1.474300 0.000000 6.811729 6.649046 5.488446 4.323305 5.875473 7.836228 7.588247 5.662948 3.390278 6.285507 4.587694 2.292070 4.690473 2.716261 4.168637 0.000000 7.170064 7.439969 6.602985 5.322526 5.993786 8.024398 8.465148 7.093183 4.753220 6.002962 4.977638 2.425431 3.730793 1.390024 2.594311 2.402867 0.000000 5.488446 6.649046 6.811729 5.875473 4.323305 5.662948 7.588247 7.836228 6.285507 3.390278 4.587694 4.690473 2.292070 4.168637 2.716261 6.782519 5.277149 0.000000 6.602985 7.439969 7.170064 5.993786 5.322526 7.093183 8.465148 8.024398 6.002962 4.753220 4.977638 3.730793 2.425431 2.594311 1.390024 5.277149 3.254620 2.402867 0.000000 7.557909 7.576921 6.539743 5.323544 6.503860 8.511828 8.551172 6.824923 4.527569 6.723321 5.322729 2.738445 4.718855 2.384425 3.808364 1.393681 1.396194 6.519993 4.627749 0.000000 7.401562 7.049642 5.779024 4.764836 6.595690 8.461294 7.908375 5.748626 3.728212 7.120878 5.278795 3.268749 5.717403 3.811703 5.259988 1.095730 3.399357 7.851358 6.368638 2.160002 0.000000 7.977495 8.341434 7.582501 6.318406 6.774939 8.763180 9.363862 8.106502 5.810484 6.658811 5.870544 3.430673 4.253614 2.173284 2.915304 3.401927 1.093581 5.379948 3.087287 2.168484 4.314073 0.000000 6.539744 7.576921 7.557909 6.503860 5.323544 6.824923 8.551172 8.511828 6.723321 4.527569 5.322729 4.718855 2.738445 3.808365 2.384425 6.519993 4.627749 1.393681 1.396194 5.981252 7.613686 4.474475 0.000000 5.779024 7.049642 7.401562 6.595690 4.764836 5.748626 7.908375 8.461294 7.120878 3.728212 5.278795 5.717403 3.268749 5.259988 3.811703 7.851358 6.368638 1.095730 3.399357 7.613686 8.911614 6.436986 2.160002 0.000000 7.582501 8.341434 7.977495 6.774939 6.318406 8.106502 9.363862 8.763180 6.658811 5.810484 5.870544 4.253614 3.430673 2.915304 2.173284 5.379948 3.087287 3.401927 1.093581 4.474475 6.436986 2.561103 2.168484 4.314073 0.000000 8.596445 8.558624 7.480688 6.317123 7.573125 9.554231 9.501797 7.677958 5.472851 7.799064 6.390104 3.828778 5.754655 3.388111 4.743366 2.157782 2.171100 7.440068 5.389026 1.091617 2.486028 2.517022 6.775015 8.531921 5.047709 0.000000 7.480688 8.558624 8.596445 7.573125 6.317123 7.677958 9.501797 9.554231 7.799064 5.472851 6.390104 5.754655 3.828778 4.743366 3.388111 7.440068 5.389026 2.157782 2.171100 6.775015 8.531921 5.047709 1.091617 2.486028 2.517022 7.474890 0.000000 3.835093 4.349771 3.835093 2.539875 2.539875 4.683295 5.441640 4.683295 2.629918 2.629918 1.590547 1.616588 1.616588 2.474423 2.474423 3.848619 3.795725 3.848619 3.795725 4.336543 4.731073 4.644497 4.336543 4.731073 4.644497 5.427737 5.427737 0.000000 4.346138 5.462356 5.575792 4.628353 3.091234 4.655824 6.442818 6.608125 5.086702 2.208222 3.311696 3.786760 1.336586 3.646275 2.408315 6.022389 4.945488 1.336719 2.812712 6.017034 7.042504 5.317839 2.407487 2.071276 3.906246 7.030232 3.379616 2.665682 0.000000 5.575792 5.462356 4.346138 3.091234 4.628353 6.608125 6.442818 4.655824 2.208222 5.086702 3.311696 1.336586 3.786760 2.408315 3.646275 1.336719 2.812712 6.022389 4.945488 2.407487 2.071276 3.906246 6.017034 7.042504 5.317839 3.379616 7.030232 2.665682 5.084003 0.000000 4.300642 4.808056 4.300642 3.070976 3.070976 5.101043 5.868519 5.101043 3.091613 3.091613 2.264474 2.353875 2.353875 3.223670 3.223670 4.337424 4.454394 4.337424 4.454394 4.907648 5.127867 5.294945 4.907648 5.127867 5.294945 5.968646 5.968646 1.227281 3.152521 3.152521 0.000000 C15H12BN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7214,-1.1999,-.3511;-4.3901,0,-.5816;-3.7214,1.1999,-.3511;-2.4107,1.167,.1028;-2.4107,-1.167,.1028;-4.2045,-2.1627,-.5193;-5.4227,0,-.9371;-4.2045,2.1627,-.5193;-1.8131,2.0651,.2975;-1.8131,-2.0651,.2975;-1.7807,0,.3184;.6167,1.2346,.4093;.6167,-1.2346,.4093;1.8709,.7371,-.0218;1.8709,-.7371,-.0218;1.2959,3.3913,.0337;2.8675,1.6273,-.4046;1.2959,-3.3913,.0337;2.8675,-1.6273,-.4046;2.5684,2.9906,-.3694;1.0366,4.4558,.0459;3.851,1.2806,-.7339;2.5684,-2.9906,-.3694;1.0366,-4.4558,.0459;3.851,-1.2806,-.7339;3.3089,3.7374,-.6619;3.3089,-3.7374,-.6619;-.302,0,.9043;.3394,-2.542,.422;.3394,2.542,.422;-.4171,0,2.1262; 0.5138055 0.3586535 0.2189102 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= 345 345 345 345 345 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 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= 344 344 344 344 344 MxSgAt= 31 MxSgA2= 31. 1 -1.40133188e+00 -3.80148198e-07 -3.41034020e-02 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 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 1 -0.014377841 -0.005840740 -0.002052535 0.012930358 -0.000000324 0.000143329 -0.014377373 0.005840281 -0.002052655 0.020787021 0.025819131 0.002178832 0.020788160 -0.025819099 0.002178866 -0.000241315 -0.000248475 0.000039741 -0.000234932 0.000000101 0.000183130 -0.000241065 0.000249038 0.000039777 0.002422615 -0.000776884 0.000909233 0.002422618 0.000776872 0.000909349 -0.090534628 -0.000000052 0.035078767 0.003891400 -0.008426974 0.023904352 0.003891094 0.008426764 0.023904201 0.000273469 0.007294261 -0.000323800 0.000274837 -0.007294089 -0.000323663 0.002179670 0.000636265 -0.001979578 -0.000777214 -0.002655252 -0.002022077 0.002178931 -0.000637163 -0.001979746 -0.000778749 0.002655198 -0.002021828 0.000480318 -0.000635438 0.000108332 0.000010991 -0.000240157 0.000048013 0.000073889 0.000131350 0.000155039 0.000481223 0.000635973 0.000108199 0.000010943 0.000240255 0.000048069 0.000074440 -0.000131593 0.000154927 -0.000010282 -0.000097640 0.000335178 -0.000010595 0.000097310 0.000335258 0.035405062 0.000000375 -0.037909259 -0.001351900 -0.001915636 0.000482017 -0.001352208 0.001916329 0.000481990 0.015711064 0.000000012 -0.041061459 0.090534628 0.014068392 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -767.148175124503 -767.148175920107 -0.000000795604 -767.148175988618 -0.000000068510 -767.148175993688 -0.000000005071 -767.148175995614 -0.000000001925 -767.148175995739 -0.000000000125 -767.148175995753 -0.000000000014 -767.148175995748 0.000000000005 -767.148175996 8 7.588748038686e+02 -4.321031921561e+03 1.523376255693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617424 LenY= 1572497958 Requested convergence on RMS density matrix=1.00D-08 within 32 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/CompChem/Gaussian/g16/l716.exe) PT4129S Tue Sep 3 13:36:04 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H -0.037703 0.043861 -0.037704 0.113837 0.113837 0.051335 0.050818 0.051335 0.083893 0.083893 -0.073945 0.074559 0.074558 -0.017754 -0.017755 0.036636 -0.001583 0.036637 -0.001582 -0.070100 0.021129 0.010071 -0.070100 0.021130 0.010071 0.017306 0.017306 -0.230812 -0.195858 -0.195858 0.038539 -0.00000 -14.52528 -14.42508 -14.42507 -10.36906 -10.36904 -10.35524 -10.34202 -10.34200 -10.31985 -10.31984 -10.30700 -10.30689 -10.29658 -10.29657 -10.29512 -10.29510 -10.29403 -10.29394 -6.80490 -1.09926 -1.02194 -1.01553 -0.93937 -0.90937 -0.89464 -0.87292 -0.86149 -0.80698 -0.76497 -0.75933 -0.73429 -0.72106 -0.67952 -0.67209 -0.66524 -0.61268 -0.61191 -0.58867 -0.57904 -0.57390 -0.57346 -0.54824 -0.54753 -0.53654 -0.52741 -0.50040 -0.49202 -0.48607 -0.48275 -0.47928 -0.46757 -0.46460 -0.45796 -0.43118 -0.42510 -0.39212 -0.38159 -0.37648 -0.37157 -0.34862 -0.32713 -0.31120 -0.30614 -0.28376 -0.00438 0.02330 0.02838 0.04918 0.07359 0.10792 0.12697 0.15177 0.16457 0.17262 0.18146 0.18704 0.19590 0.20431 0.21520 0.22079 0.23617 0.23955 0.24137 0.25541 0.26709 0.27690 0.29486 0.30286 0.30978 0.32440 0.32778 0.34022 0.35179 0.35490 0.35504 0.35841 0.37042 0.37367 0.39184 0.40241 0.42090 0.42205 0.44218 0.44289 0.45051 0.47042 0.47217 0.48530 0.49286 0.50221 0.50355 0.51256 0.53335 0.53507 0.53732 0.54052 0.54104 0.55689 0.55759 0.56114 0.56826 0.57434 0.58155 0.58894 0.59910 0.61475 0.62938 0.64253 0.65198 0.65358 0.65447 0.68298 0.68436 0.69914 0.70440 0.70496 0.71675 0.72001 0.73050 0.73657 0.74044 0.74862 0.75904 0.76116 0.77010 0.77186 0.77345 0.77613 0.78302 0.79420 0.79497 0.81446 0.81455 0.82031 0.83438 0.84875 0.85132 0.85832 0.86671 0.87013 0.88168 0.88311 0.89560 0.90438 0.90948 0.94916 0.96158 0.96967 1.02324 1.02732 1.03421 1.03489 1.04481 1.08258 1.08766 1.11600 1.12987 1.15181 1.16321 1.17504 1.18747 1.20552 1.20949 1.24785 1.27209 1.29465 1.30108 1.30671 1.31194 1.31873 1.32368 1.33364 1.33623 1.34746 1.35384 1.35421 1.35965 1.36978 1.37693 1.38451 1.40459 1.42089 1.42790 1.44880 1.47359 1.48541 1.50423 1.56063 1.58814 1.58989 1.59610 1.60776 1.64300 1.65152 1.69175 1.72826 1.75375 1.76127 1.77490 1.77801 1.78598 1.78901 1.80879 1.81064 1.81716 1.82541 1.82553 1.83015 1.83653 1.84556 1.85334 1.85958 1.87175 1.88214 1.88671 1.92251 1.92634 1.94384 1.95129 1.97970 1.99049 1.99061 2.00272 2.02049 2.02602 2.03378 2.04228 2.04881 2.04890 2.06718 2.06787 2.07637 2.10253 2.11245 2.12656 2.13173 2.14019 2.15951 2.18203 2.18791 2.20061 2.22329 2.24561 2.24923 2.26773 2.26883 2.28863 2.31031 2.32730 2.34248 2.36325 2.37110 2.38434 2.40423 2.40709 2.41899 2.46103 2.47572 2.47996 2.48483 2.49257 2.51203 2.53253 2.54601 2.55839 2.59805 2.61686 2.64936 2.65514 2.66888 2.67318 2.67913 2.72272 2.73788 2.75430 2.75793 2.77432 2.78115 2.78471 2.80767 2.80959 2.84166 2.85939 2.85993 2.93140 2.93626 2.94594 2.96081 2.97397 3.02771 3.05960 3.07897 3.08207 3.12031 3.15319 3.18330 3.18715 3.19949 3.22118 3.27205 3.38993 3.44985 3.50446 3.64485 3.73575 3.76531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H -0.053344 0.053745 -0.053344 0.106847 0.106847 0.053036 0.052539 0.053036 0.082416 0.082416 -0.117245 0.001594 0.001594 -0.017148 -0.017148 0.032935 -0.005342 0.032935 -0.005342 -0.058315 0.023295 0.011160 -0.058315 0.023295 0.011160 0.019886 0.019886 0.022350 -0.184407 -0.184407 -0.036616 -0.00000 -1.32347933e+00 1.36227009e-08 -1.14476209e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3639 -0.0000 -2.9097 4.4477 -77.5743 -103.2124 -115.8053 0.0000 0.8611 -0.0000 21.2897 -4.3484 -16.9413 0.0000 0.8611 -0.0000 -75.2061 0.0000 -6.1588 3.1975 -0.0000 -34.0162 -3.4434 -0.0000 -15.9314 0.0000 -3177.1479 -2434.0782 -269.3838 0.0000 51.9245 0.0000 -0.0000 4.7073 -0.0000 -938.8860 -697.3399 -516.7891 -0.0000 -11.6198 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -767.148176 3.631E-9 1.546E-5 15.8188156,-3.2329378,-12.5858778,-0.0000053,-0.8258818,-0.0000013 C01 [X(C15H12B1N3)] -1.315971 0.0000005 1.1533855 0.000019015 -0.000003215 -0.000005364 -0.000012187 0.000000003 0.000009990 0.000019016 0.000003212 -0.000005364 -0.000022588 -0.000013049 0.000009228 -0.000022587 0.000013047 0.000009229 -0.000002145 0.000000759 -0.000000289 0.000001933 0.000000000 -0.000002699 -0.000002144 -0.000000759 -0.000000289 0.000003442 -0.000002231 -0.000004682 0.000003442 0.000002231 -0.000004683 -0.000063762 0.000000002 0.000021440 0.000003273 -0.000003522 0.000007254 0.000003273 0.000003519 0.000007253 -0.000004995 -0.000017919 -0.000007337 -0.000004997 0.000017920 -0.000007336 -0.000005306 0.000000351 0.000003734 0.000000785 0.000001639 0.000003334 -0.000005306 -0.000000351 0.000003734 0.000000786 -0.000001639 0.000003334 0.000001984 -0.000000935 -0.000000468 0.000000503 0.000000006 -0.000000550 0.000000453 -0.000000027 -0.000001581 0.000001984 0.000000934 -0.000000468 0.000000503 -0.000000006 -0.000000550 0.000000453 0.000000027 -0.000001581 0.000000899 0.000000257 -0.000000565 0.000000899 -0.000000257 -0.000000565 0.000059947 0.000000004 -0.000083951 0.000005065 -0.000002488 -0.000002703 0.000005067 0.000002487 -0.000002703 0.000013294 -0.000000001 0.000055199 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7195,1.1999,.2832;-4.3868,0,.5181;-3.7195,-1.1999,.2832;-2.4119,-1.167,-.1792;-2.4119,1.167,-.1792;-4.2015,2.1627,.4546;-5.4169,0,.8803;-4.2015,-2.1627,.4546;-1.8155,-2.0651,-.3778;-1.8155,2.0651,-.3778;-1.7833,0,-.3989;.6135,-1.2346,-.5055;.6135,1.2346,-.5055;1.8705,-.7372,-.0827;1.8705,.7371,-.0827;1.2951,-3.3913,-.1344;2.8696,-1.6273,.2936;1.2951,3.3913,-.1344;2.8696,1.6273,.2936;2.5702,-2.9906,.2605;1.0358,-4.4558,-.1449;3.8552,-1.2806,.6165;2.5702,2.9906,.2605;1.0358,4.4558,-.1449;3.8552,1.2806,.6165;3.3126,-3.7374,.548;3.3126,3.7374,.548;-.3084,0,-.9945;.3361,2.542,-.5164;.3361,-2.542,-.5164;-.4315,0,-2.2156; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 87 C1[X(C15H12BN3)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7195,1.1999,.2832;-4.3868,0,.5181;-3.7195,-1.1999,.2832;-2.4119,-1.167,-.1792;-2.4119,1.167,-.1792;-4.2015,2.1627,.4546;-5.4169,0,.8803;-4.2015,-2.1627,.4546;-1.8155,-2.0651,-.3778;-1.8155,2.0651,-.3778;-1.7833,0,-.3989;.6135,-1.2346,-.5055;.6135,1.2346,-.5055;1.8705,-.7371,-.0827;1.8705,.7371,-.0827;1.2951,-3.3913,-.1344;2.8696,-1.6273,.2936;1.2951,3.3913,-.1344;2.8696,1.6273,.2936;2.5702,-2.9906,.2605;1.0358,-4.4558,-.1449;3.8552,-1.2806,.6165;2.5702,2.9906,.2605;1.0358,4.4558,-.1449;3.8552,1.2806,.6165;3.3126,-3.7374,.548;3.3126,3.7374,.548;-.3084,0,-.9945;.3361,2.542,-.5164;.3361,-2.542,-.5164;-.4315,0,-2.2156; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_HAT_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.3929 1.3874 1.0903 1.3929 1.092 1.3874 1.0903 1.0962 1.3436 1.0962 1.3436 1.5905 1.4164 1.6166 1.3366 1.4164 1.6166 1.3366 1.4743 1.39 1.39 1.3937 1.0957 1.3367 1.3962 1.0936 1.3937 1.0957 1.3367 1.3962 1.0936 1.0916 1.0916 1.2273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 119.1601 121.5002 119.3396 118.9614 120.5193 120.5193 119.1601 121.5002 119.3396 123.6183 121.0683 115.3085 123.6183 121.0683 115.3085 120.5813 119.6723 119.6723 109.1623 122.0154 128.7697 109.1623 122.0154 128.7697 110.5596 119.5891 129.8211 110.5596 119.5891 129.8211 119.9033 123.6912 116.4053 117.6947 121.6454 120.6564 119.9033 123.6912 116.4053 117.6947 121.6454 120.6564 118.9215 120.0148 121.0602 118.9215 120.0148 121.0602 114.5535 114.5535 106.2394 99.5806 110.9867 110.9867 118.05 118.05 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 27 0.0996 -179.8816 -179.9018 0.117 -179.3243 -0.172 0.677 179.8294 -0.0996 179.9018 179.8816 -0.117 179.3243 0.172 -0.677 -179.8294 -0.2449 -177.1068 -179.464 3.674 0.2449 177.1068 179.464 -3.674 -34.4557 -148.6536 88.4454 148.6536 34.4557 -88.4454 6.3748 -175.4325 -176.0467 2.146 -131.9798 -9.2669 107.719 50.6539 173.3668 -69.6474 -1.1468 175.919 -6.3748 175.4325 176.0467 -2.146 131.9798 9.2669 -107.719 -50.6539 -173.3668 69.6474 1.1468 -175.919 0.0 177.9536 -177.9536 0.0 -1.2499 179.4166 176.5466 -2.7869 1.2499 -179.4166 -176.5466 2.7869 -178.6403 0.6836 1.5221 -179.1541 -0.6976 179.4596 -0.4633 -179.7799 178.8771 -0.4395 178.6403 -0.6836 -1.5221 179.1541 0.6976 -179.4596 0.4633 179.7799 -178.8771 0.4395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00596 0.00673 0.01026 0.01359 0.01562 0.01598 0.01770 0.01784 0.01807 0.01914 0.01962 0.02204 0.02377 0.02401 0.02461 0.02628 0.02688 0.02867 0.02874 0.02894 0.03046 0.03047 0.03207 0.03480 0.03798 0.03807 0.04103 0.04154 0.05196 0.10710 0.10822 0.11013 0.11513 0.11717 0.11761 0.11953 0.12156 0.13081 0.13138 0.13348 0.13882 0.16280 0.16473 0.18398 0.18755 0.19298 0.19530 0.19675 0.20703 0.20837 0.21038 0.21494 0.21902 0.22387 0.22895 0.26177 0.26598 0.27967 0.29463 0.31905 0.32788 0.35264 0.35268 0.35446 0.35582 0.36025 0.36071 0.36546 0.36568 0.36631 0.37027 0.37082 0.37575 0.41034 0.44890 0.45470 0.45492 0.46120 0.47477 0.47491 0.51041 0.52320 0.52650 0.53189 0.56737 0.56948 0.57058 Angle between quadratic step and forces= 48.53 degrees. 1 2 0.00010860 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63213 2.62185 2.06033 2.63213 2.06357 2.62185 2.06033 2.07156 2.53904 2.07156 2.53904 3.00570 2.67663 3.05491 2.52578 2.67663 3.05491 2.52578 2.78602 2.62676 2.62676 2.63368 2.07063 2.52603 2.63842 2.06657 2.63368 2.07063 2.52603 2.63842 2.06657 2.06286 2.06286 2.31923 2.07974 2.12058 2.08287 2.07627 2.10346 2.10346 2.07974 2.12058 2.08287 2.15755 2.11304 2.01251 2.15755 2.11304 2.01251 2.10454 2.08868 2.08868 1.90524 2.12957 2.24746 1.90524 2.12957 2.24746 1.92963 2.08722 2.26581 1.92963 2.08722 2.26581 2.09271 2.15882 2.03166 2.05416 2.12311 2.10585 2.09271 2.15882 2.03166 2.05416 2.12311 2.10585 2.07557 2.09465 2.11290 2.07557 2.09465 2.11290 1.99934 1.99934 1.85423 1.73801 1.93708 1.93708 2.06036 2.06036 0.00174 -3.13953 -3.13988 0.00204 -3.12980 -0.00300 0.01182 3.13861 -0.00174 3.13988 3.13953 -0.00204 3.12980 0.00300 -0.01182 -3.13861 -0.00427 -3.09110 -3.13224 0.06412 0.00427 3.09110 3.13224 -0.06412 -0.60136 -2.59449 1.54366 2.59449 0.60136 -1.54366 0.11126 -3.06187 -3.07259 0.03745 -2.30348 -0.16174 1.88005 0.88408 3.02582 -1.21558 -0.02002 3.07037 -0.11126 3.06187 3.07259 -0.03745 2.30348 0.16174 -1.88005 -0.88408 -3.02582 1.21558 0.02002 -3.07037 0.00000 3.10588 -3.10588 0.00000 -0.02182 3.13141 3.08132 -0.04864 0.02182 -3.13141 -3.08132 0.04864 -3.11786 0.01193 0.02657 -3.12683 -0.01218 3.13216 -0.00809 -3.13775 3.12199 -0.00767 3.11786 -0.01193 -0.02657 3.12683 0.01218 -3.13216 0.00809 3.13775 -3.12199 0.00767 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00045 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00028 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 -0.00004 0.00005 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00003 -0.00006 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00004 0.00006 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00018 -0.00004 -0.00018 0.00005 0.00018 0.00004 0.00018 0.00005 0.00009 0.00007 -0.00009 -0.00005 -0.00007 0.00013 0.00007 0.00004 -0.00001 -0.00012 -0.00019 -0.00017 -0.00003 -0.00010 -0.00008 0.00006 -0.00005 -0.00013 -0.00007 -0.00004 0.00001 0.00012 0.00019 0.00017 0.00003 0.00010 0.00008 -0.00006 0.00005 -0.00000 -0.00006 0.00006 -0.00000 -0.00002 -0.00005 -0.00008 -0.00011 0.00002 0.00005 0.00008 0.00011 -0.00001 0.00000 0.00005 0.00006 -0.00008 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00005 -0.00006 0.00008 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00045 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00028 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 -0.00004 0.00005 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00003 -0.00006 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00004 0.00006 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00018 -0.00004 -0.00018 0.00005 0.00018 0.00004 0.00018 0.00005 0.00009 0.00007 -0.00009 -0.00005 -0.00007 0.00013 0.00007 0.00004 -0.00001 -0.00012 -0.00019 -0.00017 -0.00003 -0.00010 -0.00008 0.00006 -0.00005 -0.00013 -0.00007 -0.00004 0.00001 0.00012 0.00019 0.00017 0.00003 0.00010 0.00008 -0.00006 0.00005 -0.00000 -0.00006 0.00006 -0.00000 -0.00002 -0.00005 -0.00008 -0.00011 0.00002 0.00005 0.00008 0.00011 -0.00001 0.00000 0.00005 0.00006 -0.00008 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00005 -0.00006 0.00008 0.00002 -0.00000 0.00001 -0.00003 -0.00002 2.63214 2.62182 2.06033 2.63214 2.06356 2.62182 2.06033 2.07157 2.53905 2.07157 2.53905 3.00615 2.67661 3.05491 2.52578 2.67661 3.05491 2.52578 2.78607 2.62676 2.62676 2.63368 2.07063 2.52603 2.63843 2.06657 2.63368 2.07063 2.52603 2.63843 2.06657 2.06286 2.06286 2.31895 2.07975 2.12055 2.08288 2.07626 2.10346 2.10346 2.07975 2.12055 2.08288 2.15758 2.11302 2.01250 2.15758 2.11302 2.01250 2.10456 2.08867 2.08867 1.90522 2.12957 2.24748 1.90522 2.12957 2.24748 1.92963 2.08723 2.26580 1.92963 2.08723 2.26580 2.09270 2.15882 2.03166 2.05415 2.12312 2.10586 2.09270 2.15882 2.03166 2.05415 2.12312 2.10586 2.07557 2.09466 2.11290 2.07557 2.09466 2.11290 1.99929 1.99929 1.85428 1.73802 1.93709 1.93709 2.06036 2.06036 0.00170 -3.13950 -3.13994 0.00205 -3.12980 -0.00300 0.01184 3.13863 -0.00170 3.13994 3.13950 -0.00205 3.12980 0.00300 -0.01184 -3.13863 -0.00432 -3.09128 -3.13228 0.06395 0.00432 3.09128 3.13228 -0.06395 -0.60132 -2.59441 1.54373 2.59441 0.60132 -1.54373 0.11139 -3.06180 -3.07255 0.03745 -2.30360 -0.16192 1.87988 0.88405 3.02573 -1.21565 -0.01996 3.07032 -0.11139 3.06180 3.07255 -0.03745 2.30360 0.16192 -1.87988 -0.88405 -3.02573 1.21565 0.01996 -3.07032 0.00000 3.10582 -3.10582 0.00000 -0.02184 3.13136 3.08124 -0.04875 0.02184 -3.13136 -3.08124 0.04875 -3.11787 0.01193 0.02661 -3.12677 -0.01225 3.13214 -0.00808 -3.13776 3.12203 -0.00765 3.11787 -0.01193 -0.02661 3.12677 0.01225 -3.13214 0.00808 3.13776 -3.12203 0.00765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000008 0.000527 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.186626e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 1.3929 1.3874 1.0903 1.3929 1.092 1.3874 1.0903 1.0962 1.3436 1.0962 1.3436 1.5905 1.4164 1.6166 1.3366 1.4164 1.6166 1.3366 1.4743 1.39 1.39 1.3937 1.0957 1.3367 1.3962 1.0936 1.3937 1.0957 1.3367 1.3962 1.0936 1.0916 1.0916 1.2273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 30 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 119.1601 121.5002 119.3396 118.9614 120.5193 120.5193 119.1601 121.5002 119.3396 123.6183 121.0683 115.3085 123.6183 121.0683 115.3085 120.5813 119.6723 119.6723 109.1623 122.0154 128.7697 109.1623 122.0154 128.7697 110.5596 119.5891 129.8211 110.5596 119.5891 129.8211 119.9033 123.6912 116.4053 117.6947 121.6454 120.6564 119.9033 123.6912 116.4053 117.6947 121.6454 120.6564 118.9215 120.0148 121.0602 118.9215 120.0148 121.0602 114.5535 114.5535 106.2394 99.5806 110.9867 110.9867 118.05 118.05 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 30 30 14 14 14 30 30 30 14 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 24 15 15 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 16 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 13 18 27 18 0.0996 -179.8816 -179.9018 0.117 -179.3243 -0.172 0.677 179.8294 -0.0996 179.9018 179.8816 -0.117 179.3243 0.172 -0.677 -179.8294 -0.2449 -177.1068 -179.464 3.674 0.2449 177.1068 179.464 -3.674 -34.4557 -148.6536 88.4454 148.6536 34.4557 -88.4454 6.3748 -175.4325 -176.0467 2.146 -131.9798 -9.2669 107.719 50.6539 173.3668 -69.6474 -1.1468 175.919 -6.3748 175.4325 176.0467 -2.146 131.9798 9.2669 -107.719 -50.6539 -173.3668 69.6474 1.1468 -175.919 0.0 177.9536 -177.9536 0.0 -1.2499 179.4166 176.5466 -2.7869 1.2499 -179.4166 -176.5466 2.7869 -178.6403 0.6836 1.5221 -179.1541 -0.6976 179.4596 -0.4633 -179.7799 178.8771 -0.4395 178.6403 -0.6836 -1.5221 179.1541 0.6976 -179.4596 0.4633 179.7799 -178.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 345 A 326 A 326 559 345 64 64 1271.6541420141 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214560100 0.000000 1.392865 0.000000 2.399789 1.392865 0.000000 2.743352 2.397547 1.387422 0.000000 1.387422 2.397547 2.743352 2.333972 0.000000 1.090279 2.171574 3.401307 3.832952 2.143835 0.000000 2.162717 1.091996 2.162717 3.393341 3.393341 2.517110 0.000000 3.401307 2.171574 1.090279 2.143835 3.832952 4.325455 2.517110 0.000000 3.836999 3.417377 2.193351 1.096223 3.292664 4.925496 4.337913 2.528878 0.000000 2.193351 3.417377 3.836999 3.292664 1.096223 2.528878 4.337913 4.925496 4.130267 0.000000 2.377860 2.760254 2.377860 1.343602 1.343602 3.354663 3.852250 3.354663 2.065494 2.065494 0.000000 5.032311 5.251161 4.404401 3.043688 3.876458 5.970597 6.309591 4.996789 2.570323 4.099359 2.698173 0.000000 4.404401 5.251161 5.032311 3.876458 3.043688 4.996789 6.309591 5.970597 4.099359 2.570323 2.698173 2.469135 0.000000 5.927445 6.329110 5.621085 4.304972 4.687618 6.750366 7.387650 6.260226 3.929079 4.639711 3.740784 1.416410 2.376228 0.000000 5.621085 6.329110 5.927445 4.687618 4.304973 6.260226 7.387650 6.750366 4.639711 3.929079 3.740784 2.376228 1.416410 1.474300 0.000000 6.811729 6.649046 5.488446 4.323305 5.875473 7.836228 7.588247 5.662948 3.390278 6.285507 4.587694 2.292070 4.690473 2.716261 4.168637 0.000000 7.170064 7.439969 6.602985 5.322526 5.993786 8.024398 8.465148 7.093183 4.753220 6.002962 4.977638 2.425431 3.730793 1.390024 2.594311 2.402867 0.000000 5.488446 6.649046 6.811729 5.875473 4.323305 5.662948 7.588247 7.836228 6.285507 3.390278 4.587694 4.690473 2.292070 4.168637 2.716261 6.782519 5.277149 0.000000 6.602985 7.439969 7.170064 5.993786 5.322526 7.093183 8.465148 8.024398 6.002962 4.753220 4.977638 3.730793 2.425431 2.594311 1.390024 5.277149 3.254620 2.402867 0.000000 7.557909 7.576921 6.539743 5.323544 6.503860 8.511828 8.551172 6.824923 4.527569 6.723321 5.322729 2.738445 4.718855 2.384425 3.808364 1.393681 1.396194 6.519993 4.627749 0.000000 7.401562 7.049642 5.779024 4.764836 6.595690 8.461294 7.908375 5.748626 3.728212 7.120878 5.278795 3.268749 5.717403 3.811703 5.259988 1.095730 3.399357 7.851358 6.368638 2.160002 0.000000 7.977495 8.341434 7.582501 6.318406 6.774939 8.763180 9.363862 8.106502 5.810484 6.658811 5.870544 3.430673 4.253614 2.173284 2.915304 3.401927 1.093581 5.379948 3.087287 2.168484 4.314073 0.000000 6.539744 7.576921 7.557909 6.503860 5.323544 6.824923 8.551172 8.511828 6.723321 4.527569 5.322729 4.718855 2.738445 3.808365 2.384425 6.519993 4.627749 1.393681 1.396194 5.981252 7.613686 4.474475 0.000000 5.779024 7.049642 7.401562 6.595690 4.764836 5.748626 7.908375 8.461294 7.120878 3.728212 5.278795 5.717403 3.268749 5.259988 3.811703 7.851358 6.368638 1.095730 3.399357 7.613686 8.911614 6.436986 2.160002 0.000000 7.582501 8.341434 7.977495 6.774939 6.318406 8.106502 9.363862 8.763180 6.658811 5.810484 5.870544 4.253614 3.430673 2.915304 2.173284 5.379948 3.087287 3.401927 1.093581 4.474475 6.436986 2.561103 2.168484 4.314073 0.000000 8.596445 8.558624 7.480688 6.317123 7.573125 9.554231 9.501797 7.677958 5.472851 7.799064 6.390104 3.828778 5.754655 3.388111 4.743366 2.157782 2.171100 7.440068 5.389026 1.091617 2.486028 2.517022 6.775015 8.531921 5.047709 0.000000 7.480688 8.558624 8.596445 7.573125 6.317123 7.677958 9.501797 9.554231 7.799064 5.472851 6.390104 5.754655 3.828778 4.743366 3.388111 7.440068 5.389026 2.157782 2.171100 6.775015 8.531921 5.047709 1.091617 2.486028 2.517022 7.474890 0.000000 3.835093 4.349771 3.835093 2.539875 2.539875 4.683295 5.441640 4.683295 2.629918 2.629918 1.590547 1.616588 1.616588 2.474423 2.474423 3.848619 3.795725 3.848619 3.795725 4.336543 4.731073 4.644497 4.336543 4.731073 4.644497 5.427737 5.427737 0.000000 4.346138 5.462356 5.575792 4.628353 3.091234 4.655824 6.442818 6.608125 5.086702 2.208222 3.311696 3.786760 1.336586 3.646275 2.408315 6.022389 4.945488 1.336719 2.812712 6.017034 7.042504 5.317839 2.407487 2.071276 3.906246 7.030232 3.379616 2.665682 0.000000 5.575792 5.462356 4.346138 3.091234 4.628353 6.608125 6.442818 4.655824 2.208222 5.086702 3.311696 1.336586 3.786760 2.408315 3.646275 1.336719 2.812712 6.022389 4.945488 2.407487 2.071276 3.906246 6.017034 7.042504 5.317839 3.379616 7.030232 2.665682 5.084003 0.000000 4.300642 4.808056 4.300642 3.070976 3.070976 5.101043 5.868519 5.101043 3.091613 3.091613 2.264474 2.353875 2.353875 3.223670 3.223670 4.337424 4.454394 4.337424 4.454394 4.907648 5.127867 5.294945 4.907648 5.127867 5.294945 5.968646 5.968646 1.227281 3.152521 3.152521 0.000000 C15H12BN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7214,-1.1999,-.3511;-4.3901,0,-.5816;-3.7214,1.1999,-.3511;-2.4107,1.167,.1028;-2.4107,-1.167,.1028;-4.2045,-2.1627,-.5193;-5.4227,0,-.9371;-4.2045,2.1627,-.5193;-1.8131,2.0651,.2975;-1.8131,-2.0651,.2975;-1.7807,0,.3184;.6167,1.2346,.4093;.6167,-1.2346,.4093;1.8709,.7371,-.0218;1.8709,-.7371,-.0218;1.2959,3.3913,.0337;2.8675,1.6273,-.4046;1.2959,-3.3913,.0337;2.8675,-1.6273,-.4046;2.5684,2.9906,-.3694;1.0366,4.4558,.0459;3.851,1.2806,-.7339;2.5684,-2.9906,-.3694;1.0366,-4.4558,.0459;3.851,-1.2806,-.7339;3.3089,3.7374,-.6619;3.3089,-3.7374,-.6619;-.302,0,.9043;.3394,-2.542,.422;.3394,2.542,.422;-.4171,0,2.1262; 0.5138055 0.3586535 0.2189102 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 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= 344 344 344 344 344 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -767.148175995760 -767.148175996 1 7.588748034272e+02 -4.321031922518e+03 1.523376257091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617424 LenY= 1572497958 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.75D-14 1.04D-09 XBig12= 1.43D+02 7.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.75D-14 1.04D-09 XBig12= 1.68D+01 6.60D-01. 93 vectors produced by pass 2 Test12= 1.75D-14 1.04D-09 XBig12= 3.02D-01 8.92D-02. 93 vectors produced by pass 3 Test12= 1.75D-14 1.04D-09 XBig12= 4.15D-03 7.89D-03. 93 vectors produced by pass 4 Test12= 1.75D-14 1.04D-09 XBig12= 4.52D-05 6.27D-04. 93 vectors produced by pass 5 Test12= 1.75D-14 1.04D-09 XBig12= 2.15D-07 4.36D-05. 90 vectors produced by pass 6 Test12= 1.75D-14 1.04D-09 XBig12= 1.10D-09 3.20D-06. 44 vectors produced by pass 7 Test12= 1.75D-14 1.04D-09 XBig12= 5.24D-12 2.10D-07. 3 vectors produced by pass 8 Test12= 1.75D-14 1.04D-09 XBig12= 2.73D-14 1.55D-08. 2 vectors produced by pass 9 Test12= 1.75D-14 1.04D-09 XBig12= 1.66D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 697 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.945 -0.000 243.526 -7.151 -0.000 95.661 241.496 0.000 273.811 -12.802 -0.000 126.975 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3331.100S Tue Sep 3 13:40:49 2024 -14.52528 -14.42508 -14.42507 -10.36906 -10.36904 -10.35524 -10.34202 -10.34200 -10.31985 -10.31984 -10.30700 -10.30689 -10.29658 -10.29657 -10.29512 -10.29510 -10.29403 -10.29394 -6.80490 -1.09926 -1.02194 -1.01553 -0.93937 -0.90937 -0.89464 -0.87292 -0.86149 -0.80698 -0.76497 -0.75933 -0.73429 -0.72106 -0.67952 -0.67209 -0.66524 -0.61268 -0.61191 -0.58867 -0.57904 -0.57390 -0.57346 -0.54824 -0.54753 -0.53654 -0.52741 -0.50040 -0.49202 -0.48607 -0.48275 -0.47928 -0.46757 -0.46460 -0.45796 -0.43118 -0.42510 -0.39212 -0.38159 -0.37648 -0.37157 -0.34862 -0.32713 -0.31120 -0.30614 -0.28376 -0.00438 0.02330 0.02838 0.04918 0.07359 0.10792 0.12697 0.15177 0.16457 0.17262 0.18146 0.18704 0.19590 0.20431 0.21520 0.22079 0.23617 0.23955 0.24137 0.25541 0.26709 0.27690 0.29486 0.30286 0.30978 0.32440 0.32778 0.34022 0.35179 0.35490 0.35504 0.35841 0.37042 0.37367 0.39184 0.40241 0.42090 0.42205 0.44218 0.44289 0.45051 0.47042 0.47217 0.48530 0.49286 0.50221 0.50355 0.51256 0.53335 0.53507 0.53732 0.54052 0.54104 0.55689 0.55759 0.56114 0.56826 0.57434 0.58155 0.58894 0.59910 0.61475 0.62938 0.64253 0.65198 0.65358 0.65447 0.68298 0.68436 0.69914 0.70440 0.70496 0.71675 0.72001 0.73050 0.73657 0.74044 0.74862 0.75904 0.76116 0.77010 0.77186 0.77345 0.77613 0.78302 0.79420 0.79497 0.81446 0.81455 0.82031 0.83438 0.84875 0.85132 0.85832 0.86671 0.87013 0.88168 0.88311 0.89560 0.90438 0.90948 0.94916 0.96158 0.96967 1.02324 1.02732 1.03421 1.03489 1.04481 1.08258 1.08766 1.11600 1.12987 1.15181 1.16321 1.17504 1.18747 1.20552 1.20949 1.24785 1.27209 1.29465 1.30108 1.30671 1.31194 1.31873 1.32368 1.33364 1.33623 1.34746 1.35384 1.35421 1.35965 1.36978 1.37693 1.38451 1.40459 1.42089 1.42790 1.44880 1.47359 1.48541 1.50423 1.56063 1.58814 1.58989 1.59610 1.60776 1.64300 1.65152 1.69175 1.72826 1.75375 1.76127 1.77490 1.77801 1.78598 1.78901 1.80879 1.81064 1.81716 1.82541 1.82553 1.83015 1.83653 1.84556 1.85334 1.85958 1.87175 1.88214 1.88671 1.92251 1.92634 1.94384 1.95129 1.97970 1.99049 1.99061 2.00272 2.02049 2.02602 2.03378 2.04228 2.04881 2.04890 2.06718 2.06787 2.07637 2.10253 2.11245 2.12656 2.13173 2.14019 2.15951 2.18203 2.18791 2.20061 2.22329 2.24561 2.24923 2.26773 2.26883 2.28863 2.31031 2.32730 2.34248 2.36325 2.37110 2.38434 2.40423 2.40709 2.41899 2.46103 2.47572 2.47996 2.48483 2.49257 2.51203 2.53253 2.54601 2.55839 2.59805 2.61686 2.64936 2.65514 2.66888 2.67318 2.67913 2.72272 2.73788 2.75430 2.75793 2.77432 2.78115 2.78471 2.80767 2.80959 2.84166 2.85939 2.85993 2.93140 2.93626 2.94594 2.96081 2.97397 3.02771 3.05960 3.07897 3.08207 3.12031 3.15319 3.18330 3.18715 3.19949 3.22118 3.27205 3.38993 3.44985 3.50446 3.64485 3.73575 3.76531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H -0.053344 0.053745 -0.053344 0.106847 0.106847 0.053036 0.052539 0.053036 0.082416 0.082416 -0.117244 0.001594 0.001594 -0.017148 -0.017148 0.032935 -0.005342 0.032935 -0.005342 -0.058315 0.023295 0.011160 -0.058315 0.023295 0.011160 0.019886 0.019886 0.022350 -0.184406 -0.184406 -0.036616 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 13 14 15 16 17 18 19 20 23 28 29 30 C C C C C N C C C C C C C C C C B N N -0.000308 0.106284 -0.000308 0.189262 0.189262 -0.117244 0.001594 0.001594 -0.017148 -0.017148 0.056230 0.005818 0.056230 0.005818 -0.038429 -0.038429 -0.014266 -0.184406 -0.184406 -0.00000 -1.32348105e+00 1.09818079e-08 -1.14476183e+00 2.25945148e+02 -4.60972767e-08 2.43525932e+02 -7.15122127e+00 -5.79082329e-07 9.56608496e+01 -5.5400 -3.1624 -0.5603 -0.0004 -0.0001 0.0009 53.3313 55.0410 101.2502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3312 55.0387 101.2495 107.8819 139.9589 168.1665 207.9376 257.9526 284.0548 299.8484 409.0893 417.7162 421.0223 436.4880 453.4931 471.0144 501.7858 600.1160 612.2335 626.0258 649.1078 651.1727 666.8616 713.1192 728.5757 756.6481 782.5922 792.6930 814.9525 826.6356 847.7014 859.4685 876.7329 920.2236 971.9933 975.3006 1010.9001 1015.0886 1018.9072 1030.7015 1036.8895 1045.8779 1060.1394 1074.7302 1082.5890 1086.5144 1089.5017 1090.8723 1121.4443 1126.9424 1145.0133 1147.2081 1174.0880 1184.9842 1196.8642 1267.2105 1269.4412 1288.9955 1316.6171 1321.8620 1336.3647 1366.1476 1398.4707 1450.7146 1454.9103 1517.2664 1517.6085 1525.9634 1542.2026 1644.8491 1654.8625 1669.1329 1684.9291 1692.6154 1720.9891 2465.4511 3170.4522 3173.2339 3175.5688 3176.5570 3193.0198 3194.5194 3221.7994 3223.3119 3223.6109 3243.9868 3247.6100 5.1927 4.1127 4.7176 4.9001 4.7143 4.9034 5.2765 5.1021 5.6942 4.4649 7.3030 4.7588 2.9120 4.3600 3.4254 3.4452 6.0805 4.0079 5.8846 4.9245 3.8219 5.7736 6.2916 5.4855 2.0181 1.9373 2.1452 2.3811 1.3994 1.6913 4.6304 4.2415 4.0402 1.2426 1.3728 1.4556 1.7337 1.3818 1.5260 1.3638 8.0304 2.4209 1.9677 1.5255 1.3542 2.4921 1.8932 2.0954 1.5686 1.8097 1.4415 2.1717 1.1228 2.3828 2.2340 2.3037 1.5904 2.6650 3.1696 1.9758 5.8489 3.0238 1.2497 2.5008 4.3955 2.6269 3.1600 2.5052 2.1468 6.5425 6.9879 6.5415 7.9353 7.1804 5.2004 1.0877 1.0980 1.0969 1.0920 1.0961 1.0918 1.0917 1.0910 1.0980 1.0980 1.0955 1.1000 0.0087 0.0073 0.0285 0.0336 0.0544 0.0817 0.1344 0.2000 0.2707 0.2365 0.7201 0.4892 0.3041 0.4894 0.4151 0.4503 0.9020 0.8504 1.2996 1.1371 0.9488 1.4424 1.6485 1.6436 0.6312 0.6535 0.7741 0.8815 0.5476 0.6809 1.9605 1.8460 1.8297 0.6200 0.7641 0.8158 1.0438 0.8389 0.9334 0.8536 5.0869 1.5602 1.3030 1.0382 0.9351 1.7334 1.3241 1.4692 1.1623 1.3542 1.1135 1.6840 0.9119 1.9714 1.8855 2.1795 1.5100 2.6089 3.2372 2.0340 6.1542 3.3251 1.4400 3.1010 5.4819 3.5630 4.2880 3.4370 3.0083 10.4291 11.2750 10.7376 13.2732 12.1203 9.0749 3.8953 6.5026 6.5076 6.4882 6.5163 6.5587 6.5640 6.6722 6.7213 6.7227 6.7923 6.8355 5.2881 0.4589 2.6101 0.8006 0.9240 2.7162 5.7575 0.8262 5.8919 0.6269 0.2081 0.5020 0.0250 1.9954 0.1888 0.0588 6.4691 0.0694 3.7723 0.2088 11.3142 0.3975 0.0451 19.4591 37.7566 0.3816 21.1634 8.5506 48.3614 0.5945 5.6153 2.3663 0.6341 0.0309 0.4526 0.3455 7.9568 2.8016 5.0760 40.6125 11.0924 16.0773 93.3830 11.5483 0.0002 1.4111 0.6386 4.5052 0.1315 6.4586 15.8926 14.2252 3.7796 1.5683 30.7124 0.6793 83.2750 7.9850 37.8341 2.7532 0.7078 1.8771 1.0112 45.0867 21.6333 22.4366 4.5674 22.8126 41.0682 15.2691 10.9483 4.7785 3.3800 10.2585 16.5007 113.3243 56.6672 93.1300 18.4280 62.9081 8.0252 13.9612 0.3161 23.2894 13.7166 0.2578 3.6557 -0.11 -0.00 0.11 -0.14 -0.00 0.20 -0.11 0.00 0.11 -0.05 0.00 -0.04 -0.05 -0.00 -0.04 -0.13 -0.00 0.17 -0.18 -0.00 0.33 -0.13 0.00 0.17 -0.03 -0.00 -0.10 -0.03 0.00 -0.10 -0.04 0.00 -0.10 -0.00 0.00 -0.12 -0.00 -0.00 -0.12 0.05 -0.00 0.03 0.05 0.00 0.03 0.03 -0.00 -0.06 0.10 0.00 0.16 0.03 0.00 -0.06 0.10 -0.00 0.16 0.09 0.00 0.11 0.02 -0.00 -0.11 0.14 0.00 0.29 0.09 -0.00 0.11 0.02 0.00 -0.11 0.14 -0.00 0.29 0.12 0.00 0.20 0.12 -0.00 0.20 -0.02 0.00 -0.17 -0.01 0.00 -0.17 -0.01 -0.00 -0.17 0.01 0.00 -0.16 -0.04 -0.07 0.23 0.00 -0.09 -0.00 0.04 -0.07 -0.23 0.03 -0.02 -0.22 -0.03 -0.02 0.22 -0.07 -0.08 0.41 0.00 -0.13 -0.00 0.07 -0.08 -0.41 0.05 0.00 -0.35 -0.05 0.00 0.35 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 0.03 -0.01 0.01 0.02 0.02 -0.01 0.02 -0.02 0.05 0.02 0.06 0.04 0.01 0.07 -0.05 0.02 -0.06 -0.04 0.01 -0.07 0.06 0.01 0.09 0.07 0.03 0.07 0.04 -0.00 0.08 -0.06 0.01 -0.09 -0.07 0.03 -0.07 -0.04 -0.00 -0.08 0.08 0.01 0.14 -0.08 0.01 -0.14 0.00 0.03 0.00 -0.03 0.03 -0.02 0.03 0.03 0.02 -0.00 0.03 0.00 -0.12 0.12 0.10 -0.00 0.17 0.00 0.12 0.12 -0.10 0.11 0.03 -0.08 -0.11 0.03 0.08 -0.22 0.16 0.18 -0.00 0.24 0.00 0.22 0.16 -0.18 0.19 -0.02 -0.12 -0.19 -0.02 0.12 0.00 -0.02 -0.00 -0.02 -0.07 0.06 0.02 -0.07 -0.06 -0.03 -0.02 -0.00 0.03 -0.02 0.00 -0.13 -0.04 0.03 -0.09 0.02 -0.08 0.13 -0.04 -0.03 0.09 0.02 0.08 -0.14 0.01 -0.07 -0.17 -0.05 0.05 -0.10 0.06 -0.16 0.14 0.01 0.07 0.17 -0.05 -0.05 0.10 0.06 0.16 -0.20 0.03 -0.14 0.20 0.03 0.14 -0.00 -0.10 -0.00 0.07 -0.08 -0.08 -0.07 -0.08 0.08 -0.00 -0.19 -0.00 -0.06 -0.00 0.01 -0.08 -0.00 0.06 -0.06 0.00 0.01 -0.03 -0.00 -0.08 -0.03 0.00 -0.08 -0.07 -0.00 0.05 -0.11 -0.00 0.14 -0.07 0.00 0.05 -0.03 -0.00 -0.09 -0.03 0.00 -0.09 -0.02 0.00 -0.11 -0.01 0.00 -0.07 -0.01 -0.00 -0.07 -0.04 0.00 -0.17 -0.04 -0.00 -0.17 0.09 0.02 0.23 -0.02 0.00 -0.11 0.09 -0.02 0.23 -0.02 -0.00 -0.11 0.05 0.01 0.11 0.16 0.04 0.42 -0.05 -0.00 -0.19 0.05 -0.01 0.11 0.16 -0.04 0.42 -0.05 0.00 -0.19 0.08 0.02 0.19 0.08 -0.02 0.19 -0.02 0.00 -0.10 0.06 -0.02 0.12 0.06 0.02 0.12 -0.04 0.00 -0.11 -0.06 0.07 -0.01 -0.00 0.10 0.00 0.06 0.07 0.01 0.06 -0.01 0.01 -0.06 -0.01 -0.01 -0.12 0.10 -0.02 -0.00 0.16 0.00 0.12 0.10 0.02 0.11 -0.04 0.00 -0.11 -0.04 -0.00 0.00 -0.04 -0.00 -0.05 -0.03 -0.09 0.05 -0.03 0.09 -0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.09 -0.02 -0.10 0.04 0.02 0.20 0.09 -0.02 0.10 -0.04 0.02 -0.20 -0.00 0.01 0.15 -0.14 -0.03 -0.20 0.11 0.05 0.37 0.00 0.01 -0.15 0.14 -0.03 0.20 -0.11 0.05 -0.37 0.03 0.03 0.28 -0.03 0.03 -0.28 -0.00 -0.03 0.00 0.10 -0.05 0.19 -0.10 -0.05 -0.19 -0.00 0.08 0.00 0.02 -0.00 -0.02 0.09 0.00 -0.20 0.02 0.00 -0.02 -0.06 0.00 0.21 -0.06 -0.00 0.21 0.05 -0.00 -0.11 0.17 -0.00 -0.45 0.05 0.00 -0.11 -0.07 0.00 0.26 -0.07 -0.00 0.26 -0.07 0.00 0.24 -0.04 0.00 -0.14 -0.04 -0.00 -0.14 -0.04 -0.00 -0.13 -0.04 0.00 -0.13 0.02 0.01 0.02 0.01 0.00 0.01 0.02 -0.01 0.02 0.01 -0.00 0.01 0.05 0.01 0.11 0.05 0.01 0.07 0.03 0.00 0.07 0.05 -0.01 0.11 0.05 -0.01 0.07 0.03 -0.00 0.07 0.10 0.01 0.24 0.10 -0.01 0.24 0.02 -0.00 -0.03 -0.02 -0.01 -0.10 -0.02 0.01 -0.10 0.30 -0.00 -0.01 -0.12 0.00 -0.03 -0.11 -0.00 -0.09 -0.12 -0.00 -0.03 -0.14 -0.01 0.03 -0.14 0.01 0.03 -0.11 0.00 -0.06 -0.09 -0.00 -0.16 -0.11 -0.00 -0.06 -0.16 0.00 0.05 -0.16 -0.00 0.05 -0.12 0.00 0.05 -0.01 0.03 0.07 -0.01 -0.03 0.07 -0.03 -0.02 0.08 -0.03 0.02 0.08 0.17 -0.04 -0.05 0.03 -0.14 -0.02 0.17 0.04 -0.05 0.03 0.14 -0.02 0.13 -0.13 -0.10 0.26 -0.02 -0.08 -0.02 -0.26 -0.04 0.13 0.13 -0.10 0.26 0.02 -0.08 -0.02 0.26 -0.04 0.16 -0.19 -0.19 0.16 0.19 -0.19 -0.07 0.00 0.06 0.11 -0.06 0.03 0.11 0.06 0.03 -0.11 0.00 0.06 0.15 0.01 0.04 -0.00 -0.08 -0.00 -0.15 0.01 -0.04 -0.13 0.20 -0.04 0.13 0.20 0.04 0.28 -0.06 0.08 -0.00 -0.22 -0.00 -0.28 -0.06 -0.08 -0.21 0.26 -0.08 0.21 0.26 0.08 -0.00 0.26 -0.00 0.04 -0.05 0.09 -0.04 -0.05 -0.09 0.02 -0.05 0.06 -0.02 -0.05 -0.06 -0.09 -0.07 -0.06 0.01 -0.03 0.09 0.09 -0.07 0.06 -0.01 -0.03 -0.09 -0.06 -0.04 0.01 -0.15 -0.08 -0.18 0.03 0.01 0.12 0.06 -0.04 -0.01 0.15 -0.08 0.18 -0.03 0.01 -0.12 -0.10 -0.02 -0.03 0.10 -0.02 0.03 0.00 0.01 -0.00 0.04 -0.08 -0.04 -0.04 -0.08 0.04 -0.00 -0.13 -0.00 -0.14 0.01 -0.02 -0.13 -0.00 -0.13 -0.14 -0.01 -0.02 -0.15 -0.02 0.05 -0.15 0.02 0.05 -0.12 0.00 -0.03 -0.09 0.00 -0.26 -0.12 -0.00 -0.03 -0.18 -0.00 0.07 -0.18 0.00 0.07 -0.09 -0.00 0.02 0.14 -0.04 0.01 0.14 0.04 0.01 0.20 0.02 0.03 0.20 -0.02 0.03 -0.05 0.03 0.03 0.10 0.15 -0.01 -0.05 -0.03 0.03 0.10 -0.15 -0.01 -0.05 0.14 -0.07 -0.14 0.01 0.06 0.13 0.27 -0.05 -0.05 -0.14 -0.07 -0.14 -0.01 0.06 0.13 -0.27 -0.05 -0.14 0.19 -0.15 -0.14 -0.19 -0.15 0.07 -0.00 -0.05 0.06 0.06 0.07 0.06 -0.06 0.07 0.08 0.00 -0.05 -0.05 -0.02 -0.01 -0.00 0.01 -0.00 0.05 -0.02 0.01 0.04 -0.08 0.02 -0.04 -0.08 -0.02 -0.09 0.01 -0.03 -0.00 0.06 -0.00 0.09 0.01 0.03 0.07 -0.10 0.03 -0.07 -0.10 -0.03 -0.00 -0.09 0.00 0.05 0.04 0.17 -0.05 0.04 -0.17 0.03 0.04 0.12 -0.03 0.04 -0.12 -0.00 0.02 -0.15 0.07 0.02 0.16 0.00 0.02 0.15 -0.07 0.02 -0.16 0.01 0.01 -0.10 -0.07 0.01 -0.37 0.09 -0.01 0.25 -0.01 0.01 0.10 0.07 0.01 0.37 -0.09 -0.01 -0.25 -0.03 -0.01 -0.26 0.03 -0.01 0.26 0.00 -0.04 -0.00 -0.07 0.05 -0.12 0.07 0.05 0.12 0.00 -0.28 -0.00 -0.02 0.01 -0.03 -0.06 0.00 0.02 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 -0.03 -0.00 0.00 -0.05 -0.08 0.00 0.08 -0.00 -0.00 -0.05 -0.02 -0.01 -0.05 -0.02 0.01 -0.05 -0.00 0.00 0.04 0.07 -0.17 0.06 0.07 0.17 0.06 0.08 -0.05 -0.06 0.08 0.05 -0.06 -0.06 -0.26 0.02 0.07 -0.11 -0.11 -0.06 0.26 0.02 0.07 0.11 -0.11 0.00 -0.15 0.11 -0.10 -0.27 -0.02 0.04 -0.10 -0.22 0.00 0.15 0.11 -0.10 0.27 -0.02 0.04 0.10 -0.22 -0.06 -0.04 0.24 -0.06 0.04 0.24 0.04 -0.00 0.13 -0.08 0.25 -0.05 -0.08 -0.25 -0.05 -0.00 -0.00 0.13 -0.02 0.02 -0.09 -0.12 0.00 0.10 -0.02 -0.02 -0.09 -0.02 -0.02 -0.07 -0.02 0.02 -0.07 0.03 0.01 -0.17 -0.19 0.00 0.28 0.03 -0.01 -0.17 -0.03 0.00 -0.16 -0.03 -0.00 -0.16 -0.03 0.00 0.13 0.04 0.04 0.12 0.04 -0.04 0.12 -0.02 0.02 -0.07 -0.02 -0.02 -0.07 0.01 0.09 -0.08 -0.03 0.07 -0.06 0.01 -0.09 -0.08 -0.03 -0.07 -0.06 0.07 0.10 0.12 -0.06 0.08 -0.21 -0.06 0.08 -0.14 0.07 -0.10 0.12 -0.06 -0.08 -0.21 -0.06 -0.08 -0.14 0.15 0.08 0.26 0.15 -0.08 0.26 0.05 0.00 0.29 0.03 -0.06 -0.08 0.03 0.06 -0.08 -0.03 0.00 0.27 -0.06 -0.00 0.19 0.00 -0.00 -0.00 0.06 -0.00 -0.19 -0.07 0.00 0.20 0.07 0.00 -0.20 -0.13 -0.00 0.39 0.00 -0.01 -0.00 0.13 -0.00 -0.39 -0.16 0.01 0.46 0.16 0.01 -0.46 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.02 0.00 0.05 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.02 0.00 -0.05 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.06 -0.00 0.00 -0.01 0.03 0.03 -0.00 -0.04 0.00 0.01 0.03 0.00 0.01 0.03 0.00 -0.01 0.03 -0.01 -0.00 0.05 0.06 -0.00 -0.11 -0.01 0.00 0.05 0.01 0.00 0.03 0.01 -0.00 0.03 0.01 -0.00 -0.04 0.01 0.02 0.03 0.01 -0.02 0.03 0.07 0.01 0.22 0.07 -0.01 0.22 0.05 0.04 0.11 -0.07 0.01 -0.15 0.05 -0.04 0.11 -0.07 -0.01 -0.15 0.01 0.02 0.03 0.09 0.05 0.26 -0.18 -0.01 -0.48 0.01 -0.02 0.03 0.09 -0.05 0.26 -0.18 0.01 -0.48 0.02 0.01 0.01 0.02 -0.01 0.01 -0.03 0.00 -0.05 -0.06 -0.01 -0.19 -0.06 0.01 -0.19 -0.06 0.00 -0.05 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.03 0.01 -0.00 -0.03 -0.02 -0.01 0.05 -0.00 0.00 0.00 0.02 -0.01 -0.05 -0.01 -0.00 0.05 0.01 -0.00 -0.05 -0.00 -0.00 0.00 0.04 0.02 0.20 -0.04 0.02 -0.20 0.01 0.02 0.09 -0.01 0.02 -0.09 0.02 0.00 -0.04 -0.05 -0.00 -0.12 -0.02 0.00 0.04 0.05 -0.00 0.12 0.07 0.01 0.12 -0.03 -0.00 -0.17 -0.17 -0.05 -0.44 -0.07 0.01 -0.12 0.03 -0.00 0.17 0.17 -0.05 0.44 0.09 0.01 0.16 -0.09 0.01 -0.16 -0.00 -0.06 -0.00 0.03 0.01 0.12 -0.03 0.01 -0.12 0.00 -0.44 -0.00 0.05 0.00 -0.13 -0.06 0.00 0.19 0.05 -0.00 -0.13 0.02 0.00 -0.04 0.02 -0.00 -0.04 0.11 0.00 -0.32 -0.15 0.00 0.43 0.11 -0.00 -0.32 0.06 0.00 -0.16 0.06 -0.00 -0.16 -0.08 0.00 0.24 -0.03 -0.01 -0.10 -0.03 0.01 -0.10 0.03 -0.00 0.07 0.03 0.00 0.07 0.02 -0.01 0.08 0.01 -0.01 0.03 0.02 0.01 0.08 0.01 0.01 0.03 -0.03 -0.01 -0.08 0.07 0.00 0.22 0.02 -0.00 0.04 -0.03 0.01 -0.08 0.07 -0.00 0.22 0.02 0.00 0.04 -0.07 -0.01 -0.17 -0.07 0.01 -0.17 0.00 0.00 -0.06 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.34 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.19 -0.12 -0.03 -0.19 -0.12 0.03 0.19 0.02 -0.05 -0.19 0.02 0.05 -0.02 -0.03 0.00 0.16 0.16 -0.07 0.02 -0.03 -0.00 -0.16 0.16 0.07 0.05 0.16 -0.01 -0.19 -0.08 0.04 0.20 0.31 -0.12 -0.05 0.16 0.01 0.19 -0.08 -0.04 -0.20 0.31 0.12 -0.05 0.27 0.01 0.05 0.27 -0.01 0.00 -0.04 0.00 -0.11 -0.17 0.03 0.11 -0.17 -0.03 -0.00 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.02 0.00 0.09 0.01 0.22 -0.09 0.01 -0.22 0.04 -0.00 0.16 0.05 -0.01 0.07 -0.04 -0.00 -0.16 -0.05 -0.01 -0.07 -0.06 -0.03 -0.11 0.12 0.02 0.34 -0.03 -0.01 -0.17 0.06 -0.03 0.11 -0.12 0.02 -0.34 0.03 -0.01 0.17 -0.17 -0.03 -0.39 0.17 -0.03 0.39 0.00 0.05 -0.00 0.07 -0.01 0.13 -0.07 -0.01 -0.13 0.00 0.22 0.00 -0.04 0.15 0.03 -0.23 -0.00 -0.12 -0.04 -0.15 0.03 0.02 -0.14 -0.02 0.02 0.14 -0.02 0.12 0.05 0.15 -0.22 0.00 -0.16 0.12 -0.05 0.15 -0.17 -0.02 -0.07 -0.17 0.02 -0.07 0.24 0.00 0.03 0.03 0.10 -0.04 0.03 -0.10 -0.04 0.00 0.00 0.01 0.00 -0.00 0.01 -0.03 0.03 0.04 0.03 -0.07 0.01 -0.03 -0.03 0.04 0.03 0.07 0.01 -0.07 -0.10 0.00 0.12 0.06 0.08 0.05 -0.04 0.03 -0.07 0.10 0.00 0.12 -0.06 0.08 0.05 0.04 0.03 -0.07 -0.10 -0.00 -0.07 0.10 -0.00 0.31 0.00 0.04 -0.11 -0.10 0.00 -0.11 0.10 0.00 0.51 0.00 0.05 0.00 0.02 -0.00 0.00 0.04 -0.00 -0.00 0.02 0.00 -0.01 -0.07 -0.01 0.01 -0.07 0.01 -0.05 0.05 -0.03 0.00 0.02 -0.00 0.05 0.05 0.03 -0.01 -0.08 0.01 0.01 -0.08 -0.01 -0.00 -0.05 -0.00 0.09 0.11 0.00 -0.09 0.11 -0.00 0.11 0.02 -0.02 -0.11 0.02 0.02 -0.10 -0.06 -0.03 0.15 -0.07 -0.09 0.10 -0.06 0.03 -0.15 -0.07 0.09 -0.06 -0.12 0.10 -0.01 -0.04 -0.23 0.15 0.02 -0.22 0.06 -0.12 -0.10 0.01 -0.04 0.23 -0.15 0.02 0.22 -0.16 -0.01 0.13 0.16 -0.01 -0.13 -0.00 0.24 0.00 0.13 0.05 -0.09 -0.13 0.05 0.09 -0.00 0.53 0.00 -0.02 0.03 0.05 -0.03 -0.00 -0.07 -0.02 -0.03 0.05 0.02 -0.03 -0.04 0.02 0.03 -0.04 -0.02 0.01 0.17 -0.02 0.00 -0.10 -0.02 -0.01 0.17 -0.03 -0.01 -0.02 -0.03 0.01 -0.02 0.06 -0.00 -0.03 -0.06 -0.08 -0.05 -0.06 0.08 -0.05 -0.04 -0.00 -0.03 -0.04 0.00 -0.03 0.06 -0.01 0.08 -0.03 0.05 0.08 0.06 0.01 0.08 -0.03 -0.05 0.08 0.00 0.06 -0.13 0.07 -0.01 0.42 0.03 0.01 0.30 0.00 -0.06 -0.13 0.07 0.01 0.42 0.03 -0.01 0.30 0.04 0.04 -0.08 0.04 -0.04 -0.08 -0.04 0.00 0.29 0.04 0.08 -0.10 0.04 -0.08 -0.10 -0.16 0.00 0.27 0.02 0.02 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 0.01 0.04 0.01 0.01 -0.00 -0.04 -0.00 -0.04 0.01 -0.01 -0.03 0.03 -0.01 0.03 0.03 0.01 0.00 0.01 -0.00 -0.14 0.00 0.02 0.14 0.00 -0.02 -0.04 0.23 -0.05 0.04 0.23 0.05 0.05 -0.19 0.02 0.18 0.03 -0.04 -0.05 -0.19 -0.02 -0.18 0.03 0.04 0.11 -0.01 -0.08 0.17 -0.16 0.11 0.17 -0.15 0.13 -0.11 -0.01 0.08 -0.17 -0.16 -0.11 -0.17 -0.15 -0.13 -0.02 0.16 0.03 0.02 0.16 -0.03 -0.00 -0.20 0.00 0.15 0.00 -0.03 -0.15 0.00 0.03 -0.00 -0.49 0.00 0.23 0.23 0.08 0.00 0.15 -0.00 -0.23 0.23 -0.08 -0.22 -0.21 -0.07 0.22 -0.21 0.07 0.07 0.33 0.02 -0.00 -0.28 -0.00 -0.07 0.33 -0.02 -0.18 -0.26 -0.05 0.18 -0.26 0.05 -0.00 -0.13 0.00 -0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.04 0.02 0.01 -0.01 0.01 0.00 0.04 0.02 -0.01 0.02 0.03 -0.01 -0.02 -0.00 0.02 -0.04 -0.00 0.02 -0.02 0.03 0.01 0.02 -0.00 -0.02 0.04 -0.00 -0.02 0.04 0.00 -0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 -0.03 -0.02 0.01 0.03 -0.02 -0.01 0.00 -0.07 0.00 -0.03 -0.13 0.00 0.17 -0.00 0.04 -0.03 0.13 0.00 -0.03 0.10 -0.03 -0.03 -0.10 -0.03 -0.22 -0.04 0.02 0.16 0.00 0.06 -0.22 0.04 0.02 0.05 0.03 0.03 0.05 -0.03 0.03 -0.13 0.00 -0.05 0.02 0.10 0.01 0.02 -0.10 0.01 0.07 0.04 -0.07 0.07 -0.04 -0.07 -0.02 0.02 0.06 0.19 -0.03 -0.03 -0.02 -0.02 0.06 0.19 0.03 -0.03 -0.05 -0.07 -0.05 0.21 0.07 0.20 0.28 0.07 0.11 -0.05 0.07 -0.05 0.21 -0.07 0.20 0.28 -0.07 0.11 -0.11 0.04 0.07 -0.11 -0.04 0.07 0.03 0.00 0.21 -0.16 -0.12 -0.02 -0.16 0.12 -0.02 -0.17 0.00 0.19 0.05 0.02 -0.13 -0.04 0.00 0.05 0.05 -0.02 -0.13 -0.03 -0.02 0.11 -0.03 0.02 0.11 -0.03 0.00 0.18 -0.21 0.00 0.54 -0.03 -0.00 0.18 -0.17 -0.00 0.45 -0.17 0.00 0.45 0.06 -0.00 -0.11 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.05 0.02 0.00 0.04 0.00 -0.00 -0.01 0.02 -0.00 0.05 0.02 -0.00 0.04 0.01 0.01 0.02 0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.18 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 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 0.01 -0.00 0.00 0.00 0.00 -0.07 -0.03 -0.06 0.07 -0.03 0.06 -0.03 0.04 0.08 0.03 0.04 -0.08 0.02 -0.07 -0.02 -0.04 0.03 0.01 -0.02 -0.07 0.02 0.04 0.03 -0.01 0.07 0.04 0.05 -0.11 -0.09 -0.28 -0.19 -0.09 -0.30 -0.07 0.04 -0.05 0.11 -0.09 0.28 0.19 -0.09 0.30 -0.04 0.03 -0.26 0.04 0.03 0.26 -0.00 0.04 -0.00 -0.02 -0.03 -0.05 0.02 -0.03 0.05 0.00 0.55 0.00 -0.03 -0.07 -0.02 0.09 -0.00 -0.06 -0.03 0.07 -0.02 -0.01 0.04 -0.06 -0.01 -0.04 -0.06 -0.27 -0.03 0.42 -0.06 0.00 0.36 -0.27 0.03 0.42 -0.02 0.02 0.12 -0.02 -0.02 0.12 -0.05 0.00 0.03 0.04 -0.01 -0.04 0.04 0.01 -0.04 -0.00 -0.04 0.02 -0.00 0.04 0.02 -0.01 0.05 -0.01 -0.08 -0.03 0.02 -0.01 -0.05 -0.01 -0.08 0.03 0.02 -0.05 -0.03 0.03 -0.05 0.04 -0.03 -0.08 -0.01 -0.02 -0.05 0.03 0.03 -0.05 -0.04 -0.03 -0.08 0.01 -0.02 0.02 -0.12 -0.01 0.02 0.12 -0.01 0.13 0.00 0.03 0.07 0.02 -0.01 0.07 -0.02 -0.01 0.42 0.00 0.06 0.02 0.03 0.01 0.00 -0.00 -0.10 0.02 -0.03 0.01 0.04 -0.02 -0.06 0.04 0.02 -0.06 -0.10 0.01 0.48 -0.13 0.00 0.30 -0.10 -0.01 0.48 -0.03 -0.00 0.05 -0.03 0.00 0.05 -0.01 0.00 0.09 -0.08 0.00 -0.04 -0.08 -0.00 -0.04 0.01 0.04 0.02 0.01 -0.04 0.02 0.02 -0.07 -0.01 0.07 0.04 -0.02 0.02 0.07 -0.01 0.07 -0.04 -0.02 0.08 0.06 0.02 -0.02 -0.08 -0.19 -0.01 -0.01 -0.20 0.08 -0.06 0.02 -0.02 0.08 -0.19 -0.01 0.01 -0.20 -0.08 0.14 -0.19 -0.08 -0.14 -0.19 -0.09 0.00 0.01 -0.06 -0.02 0.05 -0.06 0.02 0.05 0.06 0.00 0.03 0.01 0.01 0.01 -0.00 -0.00 -0.03 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.11 -0.03 0.00 0.06 -0.01 -0.00 0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 0.05 0.02 -0.01 0.05 -0.02 -0.01 -0.06 -0.01 0.00 -0.07 -0.02 0.01 -0.06 -0.01 -0.00 -0.07 -0.00 0.01 -0.04 0.08 0.01 0.24 0.10 0.01 0.27 -0.00 -0.01 -0.04 0.08 -0.01 0.24 0.10 -0.01 0.27 0.18 0.05 0.53 0.18 -0.05 0.53 -0.03 0.00 -0.03 0.00 -0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.02 -0.00 0.03 -0.00 0.02 -0.00 0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.06 -0.01 -0.00 -0.06 -0.02 0.02 0.05 0.02 0.02 -0.05 0.00 -0.07 -0.04 -0.06 0.02 -0.02 -0.00 -0.07 0.04 0.06 0.02 0.02 0.01 0.02 -0.06 0.06 -0.06 0.27 0.01 -0.06 0.25 -0.01 0.02 0.06 -0.06 -0.06 -0.27 -0.01 -0.06 -0.25 0.17 0.06 0.44 -0.17 0.06 -0.44 -0.00 0.12 0.00 -0.00 -0.04 -0.00 0.00 -0.04 0.00 -0.00 0.45 0.00 0.03 0.06 0.02 -0.02 -0.00 -0.10 0.03 -0.06 0.02 0.04 -0.02 -0.04 0.04 0.02 -0.04 -0.01 0.02 0.38 -0.15 0.00 0.28 -0.01 -0.02 0.38 0.05 -0.02 -0.08 0.05 0.02 -0.08 -0.06 0.00 0.16 0.10 0.01 0.20 0.10 -0.01 0.20 -0.02 -0.02 -0.13 -0.02 0.02 -0.13 0.01 0.06 0.07 0.03 -0.03 0.06 0.01 -0.06 0.07 0.03 0.03 0.06 -0.07 -0.04 -0.04 0.02 0.06 0.08 0.07 0.04 0.11 -0.07 0.04 -0.04 0.02 -0.06 0.08 0.07 -0.04 0.11 -0.03 -0.08 -0.03 -0.03 0.08 -0.03 -0.15 -0.00 -0.21 0.00 0.01 -0.10 0.00 -0.01 -0.10 -0.37 -0.00 -0.22 -0.04 -0.07 -0.02 0.05 0.00 0.02 -0.04 0.07 -0.02 -0.03 0.04 0.00 -0.03 -0.04 0.00 -0.11 -0.03 -0.06 0.05 0.00 0.02 -0.11 0.03 -0.06 -0.02 0.03 -0.00 -0.02 -0.03 -0.00 0.02 0.00 -0.02 0.01 0.02 0.15 0.01 -0.02 0.15 -0.10 0.04 -0.03 -0.10 -0.04 -0.03 0.05 -0.13 0.03 -0.05 0.06 0.04 0.05 0.13 0.03 -0.05 -0.06 0.04 0.10 0.09 -0.09 0.03 -0.14 0.08 -0.08 -0.12 0.14 0.10 -0.09 -0.09 0.03 0.14 0.08 -0.08 0.12 0.14 0.08 0.16 0.01 0.08 -0.16 0.01 0.23 0.00 -0.14 -0.10 0.02 -0.03 -0.10 -0.02 -0.03 0.68 0.00 -0.10 0.02 0.01 0.01 0.00 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.02 -0.00 0.00 0.02 0.00 0.05 -0.00 0.01 -0.00 -0.06 0.00 -0.05 -0.00 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.06 -0.02 -0.16 0.06 -0.02 0.16 0.10 -0.01 0.20 -0.10 -0.01 -0.20 -0.05 0.07 -0.11 0.03 -0.02 -0.08 0.05 0.07 0.11 -0.03 -0.02 0.08 -0.03 -0.02 0.01 0.10 0.11 0.21 0.05 0.06 -0.10 0.03 -0.02 -0.01 -0.10 0.11 -0.21 -0.05 0.06 0.10 0.16 -0.02 0.48 -0.16 -0.02 -0.48 0.00 -0.20 -0.00 -0.03 0.05 -0.08 0.03 0.05 0.08 -0.00 -0.20 -0.00 0.03 0.00 -0.09 -0.00 -0.00 0.00 -0.03 0.00 0.09 -0.01 0.00 0.04 0.01 0.00 -0.04 -0.21 0.00 0.60 0.00 -0.00 -0.00 0.21 0.00 -0.60 0.10 -0.00 -0.28 -0.10 -0.00 0.28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.01 0.00 0.02 0.03 0.01 0.09 -0.03 -0.00 -0.08 0.03 -0.01 0.09 -0.03 0.00 -0.08 0.00 -0.00 -0.00 -0.15 -0.03 -0.46 0.17 0.02 0.47 0.00 0.00 -0.00 -0.15 0.03 -0.46 0.17 -0.02 0.47 -0.01 -0.01 -0.05 -0.01 0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.00 0.02 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.05 0.02 -0.00 0.05 -0.03 -0.02 -0.09 0.02 0.01 0.09 0.03 -0.02 0.09 -0.02 0.01 -0.09 0.00 0.00 0.01 0.15 0.02 0.47 -0.17 -0.03 -0.44 -0.00 0.00 -0.01 -0.15 0.02 -0.47 0.17 -0.03 0.44 -0.02 0.01 -0.02 0.02 0.01 0.02 -0.00 0.05 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.15 -0.00 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.00 0.05 -0.00 -0.01 -0.00 -0.07 0.00 -0.05 -0.00 0.01 0.04 -0.01 -0.00 -0.04 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.05 0.01 -0.02 -0.05 -0.02 0.02 -0.05 0.02 0.02 0.05 0.00 0.06 0.03 0.05 -0.01 0.05 -0.00 0.06 -0.03 -0.05 -0.01 -0.05 -0.03 -0.02 -0.06 -0.06 0.05 -0.17 -0.07 -0.03 -0.31 0.03 -0.02 0.06 0.06 0.05 0.17 0.07 -0.03 0.31 0.13 -0.04 0.30 -0.13 -0.04 -0.30 0.00 -0.14 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 0.65 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.05 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.06 0.03 -0.00 0.05 0.02 -0.01 0.06 0.03 0.00 0.05 -0.03 -0.01 -0.08 -0.13 -0.02 -0.35 -0.10 -0.01 -0.32 -0.03 0.01 -0.08 -0.13 0.02 -0.35 -0.10 0.01 -0.32 0.15 0.03 0.44 0.15 -0.03 0.44 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.00 0.02 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.04 -0.00 0.00 -0.00 -0.06 0.00 -0.04 -0.00 -0.00 0.03 -0.01 0.01 -0.03 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.06 0.00 -0.02 -0.06 -0.01 0.02 -0.01 0.01 0.02 0.01 -0.02 0.04 -0.05 0.01 -0.01 -0.05 0.02 0.04 0.05 -0.01 -0.01 0.05 0.01 -0.01 0.07 0.11 0.07 0.32 0.11 -0.00 0.24 -0.01 -0.01 -0.07 -0.11 0.07 -0.32 -0.11 -0.00 -0.24 -0.11 -0.07 -0.36 0.11 -0.07 0.36 0.00 -0.11 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.00 0.54 0.00 -0.02 -0.01 0.03 0.06 -0.00 -0.11 -0.02 0.01 0.03 -0.02 -0.01 0.05 -0.02 0.01 0.05 0.06 -0.01 -0.20 -0.21 0.00 0.67 0.06 0.01 -0.20 0.10 -0.01 -0.33 0.10 0.01 -0.33 0.01 0.00 -0.01 0.01 0.01 -0.03 0.01 -0.01 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.02 0.01 0.01 0.00 0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 -0.02 -0.03 0.00 -0.00 -0.01 -0.01 0.02 -0.04 -0.04 0.02 -0.03 0.02 0.00 0.04 0.02 -0.00 0.04 0.06 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.36 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 -0.03 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.00 -0.01 0.00 0.03 -0.02 0.02 -0.03 -0.02 -0.02 0.08 -0.30 -0.03 -0.08 -0.30 0.03 0.01 0.03 -0.02 -0.02 -0.01 0.01 -0.01 0.03 0.02 0.02 -0.01 -0.01 0.22 0.21 -0.08 0.01 0.04 0.07 0.01 0.01 0.00 -0.22 0.21 0.08 -0.01 0.04 -0.07 -0.01 0.01 -0.00 0.31 0.12 -0.15 -0.31 0.12 0.15 0.00 -0.09 -0.00 0.29 0.09 -0.09 -0.29 0.09 0.09 -0.00 0.33 -0.00 -0.01 -0.01 0.02 -0.15 0.00 -0.12 -0.01 0.01 0.02 0.08 0.15 0.05 0.08 -0.15 0.05 0.05 -0.01 -0.17 -0.30 0.00 0.27 0.05 0.01 -0.17 0.23 0.10 -0.02 0.23 -0.10 -0.02 0.01 0.00 -0.07 -0.04 -0.02 0.04 -0.04 0.02 0.04 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.04 -0.01 0.04 -0.01 -0.02 -0.01 -0.04 -0.01 0.04 0.01 -0.02 -0.01 -0.00 0.01 -0.01 0.04 0.05 0.07 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.04 0.05 0.07 -0.01 0.02 -0.04 0.02 -0.03 -0.04 -0.02 -0.03 -0.10 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.71 0.00 0.10 -0.01 0.04 0.06 0.15 -0.00 -0.01 -0.01 -0.04 0.06 -0.06 -0.10 -0.05 -0.06 0.10 -0.05 0.10 0.06 -0.31 0.03 -0.00 0.37 0.10 -0.06 -0.31 -0.25 -0.05 0.20 -0.25 0.05 0.20 0.01 -0.00 -0.03 -0.03 -0.02 0.04 -0.03 0.02 0.04 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.04 -0.00 0.04 -0.01 -0.02 -0.01 -0.04 -0.00 0.04 0.01 -0.02 -0.01 -0.00 0.01 -0.03 0.03 0.03 0.06 0.01 0.01 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.06 -0.01 0.01 -0.02 0.00 -0.02 -0.02 -0.00 -0.02 -0.08 0.00 -0.00 0.02 0.01 -0.01 0.02 -0.01 -0.01 0.57 -0.00 0.06 -0.03 -0.05 0.05 -0.06 0.00 -0.05 -0.03 0.05 0.05 0.06 0.03 -0.07 0.06 -0.03 -0.07 0.16 -0.10 -0.25 -0.12 0.00 0.10 0.16 0.10 -0.25 -0.10 0.00 0.54 -0.10 -0.00 0.54 -0.00 0.00 0.05 0.02 0.01 -0.02 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.03 0.01 0.01 0.01 0.03 0.00 -0.03 -0.01 0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.03 -0.03 0.02 0.00 0.00 0.00 -0.00 0.03 0.02 -0.03 -0.03 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.33 -0.00 -0.05 0.02 -0.00 -0.06 -0.00 0.00 -0.00 -0.02 -0.00 0.06 0.03 -0.00 -0.10 -0.03 -0.00 0.10 -0.10 -0.00 0.25 -0.00 0.04 0.00 0.10 -0.00 -0.25 -0.23 0.01 0.60 0.23 0.01 -0.60 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.00 -0.03 0.00 -0.00 0.00 0.00 0.03 0.01 0.01 0.00 -0.03 -0.00 0.02 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.19 0.02 0.04 -0.00 0.01 0.03 -0.19 0.02 0.01 0.10 -0.01 0.01 -0.10 -0.01 -0.35 0.43 -0.17 0.05 -0.00 0.04 -0.35 -0.43 -0.17 -0.08 0.14 0.09 -0.08 -0.14 0.09 -0.09 -0.00 -0.03 0.03 0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.04 -0.06 -0.01 -0.05 0.04 0.02 0.04 0.06 -0.01 -0.05 -0.04 0.02 -0.03 -0.02 0.01 0.16 -0.04 -0.06 -0.02 0.17 -0.01 -0.03 0.02 0.01 0.16 0.04 -0.06 -0.02 -0.17 -0.01 -0.06 0.01 0.03 -0.06 -0.01 0.03 0.04 -0.00 0.02 0.00 -0.02 -0.00 0.00 0.02 -0.00 -0.03 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 0.03 -0.01 0.04 -0.00 -0.09 0.00 -0.03 -0.01 -0.04 0.02 -0.01 0.07 -0.02 -0.01 -0.07 0.00 -0.01 -0.00 0.01 0.02 0.00 -0.01 0.02 -0.00 0.01 -0.04 -0.01 -0.01 -0.04 0.01 0.07 -0.10 -0.02 -0.06 0.09 0.02 -0.07 -0.10 0.02 0.06 0.09 -0.02 -0.05 -0.04 0.01 0.34 -0.04 -0.10 0.07 0.54 -0.05 0.05 -0.04 -0.01 -0.34 -0.04 0.10 -0.07 0.54 0.05 -0.09 -0.00 0.04 0.09 -0.00 -0.04 -0.00 -0.07 -0.00 0.00 0.05 0.00 -0.00 0.05 -0.00 0.00 0.15 0.00 -0.01 -0.06 -0.01 -0.01 0.00 -0.00 -0.01 0.06 -0.01 -0.01 -0.04 0.01 -0.01 0.04 0.01 0.14 -0.15 0.07 -0.01 0.00 -0.00 0.14 0.15 0.07 0.02 -0.05 -0.08 0.02 0.05 -0.08 0.03 0.00 -0.01 -0.02 0.03 0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.07 -0.10 -0.02 -0.03 0.07 0.01 0.07 0.10 -0.02 -0.03 -0.07 0.01 -0.09 -0.06 0.03 0.31 -0.05 -0.10 0.07 0.41 -0.04 -0.09 0.06 0.03 0.31 0.05 -0.10 0.07 -0.41 -0.04 -0.27 0.13 0.09 -0.27 -0.13 0.09 -0.05 0.00 0.00 0.06 -0.04 -0.02 0.06 0.04 -0.02 0.19 -0.00 0.02 -0.04 -0.07 -0.01 0.00 0.08 0.00 0.04 -0.07 0.01 -0.09 -0.04 -0.02 0.09 -0.04 0.02 -0.25 0.04 -0.10 0.00 0.65 -0.00 0.25 0.04 0.10 -0.34 0.12 -0.16 0.34 0.12 0.16 -0.00 0.07 -0.00 -0.02 -0.02 0.01 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.03 0.02 -0.01 0.04 0.13 -0.02 0.00 -0.01 -0.00 -0.03 0.02 0.01 -0.04 0.13 0.02 0.05 -0.07 -0.01 -0.05 -0.07 0.01 0.00 -0.04 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.10 0.00 -0.03 -0.00 -0.01 0.02 -0.00 0.01 -0.03 0.00 -0.01 0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.22 0.10 -0.08 0.02 -0.00 -0.00 -0.22 -0.10 -0.08 -0.05 0.06 0.03 -0.05 -0.06 0.03 0.08 0.00 0.04 -0.04 0.02 0.01 -0.04 -0.02 0.01 -0.06 0.04 0.02 -0.06 -0.04 0.02 -0.02 0.00 0.01 0.07 -0.04 -0.02 -0.02 -0.00 0.01 0.07 0.04 -0.02 -0.04 0.02 0.01 -0.08 -0.01 0.02 0.01 -0.25 0.01 -0.04 -0.02 0.01 -0.08 0.01 0.02 0.01 0.25 0.01 -0.37 0.38 0.10 -0.37 -0.38 0.10 0.05 0.00 -0.03 0.09 0.01 -0.03 0.09 -0.01 -0.03 -0.22 -0.00 -0.06 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.07 -0.00 0.02 0.00 0.00 -0.04 0.02 -0.00 0.04 0.02 0.00 0.00 0.00 0.00 -0.06 0.02 0.02 0.06 0.02 -0.02 -0.01 -0.06 0.00 0.01 -0.06 -0.00 0.03 -0.01 -0.01 0.03 -0.04 -0.01 -0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.04 0.06 0.01 0.10 0.00 -0.04 0.01 -0.14 0.01 0.04 0.06 -0.01 -0.10 0.00 0.04 -0.01 -0.14 -0.01 -0.43 0.49 0.12 0.43 0.49 -0.12 -0.00 -0.01 -0.00 -0.04 0.02 0.01 0.04 0.02 -0.01 -0.00 0.08 0.00 -0.08 -0.04 -0.03 0.04 -0.00 0.01 -0.08 0.04 -0.03 0.01 0.02 0.00 0.01 -0.02 0.00 -0.42 0.14 -0.14 0.04 -0.00 0.01 -0.42 -0.14 -0.14 -0.10 0.11 -0.04 -0.10 -0.11 -0.04 0.22 0.00 0.08 -0.03 -0.03 0.01 -0.03 0.03 0.01 0.02 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.02 -0.00 0.00 0.03 -0.00 0.01 -0.02 -0.00 0.00 -0.03 -0.00 0.01 -0.02 -0.00 0.02 0.02 -0.01 0.08 0.28 -0.04 0.01 0.02 -0.00 0.02 -0.02 -0.01 0.08 -0.28 -0.04 0.22 -0.25 -0.06 0.22 0.25 -0.06 -0.07 -0.00 -0.03 -0.02 0.00 0.01 -0.02 -0.00 0.01 -0.10 0.00 -0.03 0.04 -0.01 0.01 0.00 0.06 0.00 -0.04 -0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.44 -0.24 0.15 0.00 0.63 -0.00 -0.44 -0.24 -0.15 0.10 -0.07 0.03 -0.10 -0.07 -0.03 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.03 -0.06 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.03 -0.06 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.02 -0.00 0.01 -0.15 0.07 -0.05 -0.00 -0.03 -0.00 0.15 0.07 0.05 -0.08 0.04 -0.03 0.08 0.04 0.03 -0.00 0.01 -0.00 0.18 0.04 -0.06 -0.18 0.04 0.06 0.03 0.05 -0.01 -0.03 0.05 0.01 -0.00 -0.04 0.00 -0.08 0.01 0.03 0.00 -0.04 -0.00 0.08 0.01 -0.03 -0.01 -0.00 0.00 0.17 0.00 -0.06 -0.25 -0.51 0.11 0.01 -0.00 -0.00 -0.17 0.00 0.06 0.25 -0.51 -0.11 -0.12 0.11 0.04 0.12 0.11 -0.04 0.00 -0.15 -0.00 0.02 0.03 -0.01 -0.02 0.03 0.01 -0.00 0.07 -0.00 0.02 0.02 0.01 -0.01 -0.00 -0.00 0.02 -0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.10 -0.02 0.03 -0.01 -0.00 -0.00 0.10 0.02 0.03 0.01 -0.01 0.03 0.01 0.01 0.03 -0.08 -0.00 -0.01 -0.09 -0.02 0.03 -0.09 0.02 0.03 -0.09 0.05 0.03 -0.09 -0.05 0.03 -0.04 0.01 0.01 0.08 0.04 -0.03 -0.04 -0.01 0.01 0.08 -0.04 -0.03 0.02 -0.05 -0.00 -0.26 -0.05 0.09 0.20 0.43 -0.10 0.02 0.05 -0.00 -0.26 0.05 0.09 0.20 -0.43 -0.10 0.20 -0.25 -0.05 0.20 0.25 -0.05 0.15 0.00 -0.03 0.06 0.01 -0.02 0.06 -0.01 -0.02 -0.17 -0.00 -0.06 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.03 -0.07 0.01 0.03 0.07 0.01 -0.25 0.11 -0.09 -0.01 0.00 -0.00 -0.25 -0.11 -0.09 0.33 -0.28 0.10 0.33 0.28 0.10 -0.00 -0.00 -0.01 0.11 0.05 -0.04 0.11 -0.05 -0.04 -0.05 0.04 0.02 -0.05 -0.04 0.02 -0.07 -0.08 0.03 0.00 0.04 -0.00 -0.07 0.08 0.03 0.00 -0.04 -0.00 0.03 -0.04 -0.01 -0.31 -0.14 0.12 -0.04 -0.08 0.01 0.03 0.04 -0.01 -0.31 0.14 0.12 -0.04 0.08 0.01 0.06 -0.08 -0.02 0.06 0.08 -0.02 -0.12 -0.00 0.03 0.04 -0.06 -0.02 0.04 0.06 -0.02 0.17 0.00 0.06 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 0.04 -0.08 0.01 0.04 0.08 0.01 -0.26 0.13 -0.09 -0.02 0.00 -0.01 -0.26 -0.13 -0.09 0.42 -0.36 0.15 0.42 0.36 0.15 -0.05 -0.00 -0.02 -0.06 -0.03 0.02 -0.06 0.03 0.02 0.02 -0.02 -0.01 0.02 0.02 -0.01 0.04 0.04 -0.02 0.00 -0.02 -0.00 0.04 -0.04 -0.02 0.00 0.02 -0.00 -0.02 0.02 0.00 0.19 0.08 -0.07 0.03 0.06 -0.01 -0.02 -0.02 0.00 0.19 -0.08 -0.07 0.03 -0.06 -0.01 -0.04 0.05 0.01 -0.04 -0.05 0.01 0.07 -0.00 -0.01 -0.02 0.03 0.01 -0.02 -0.03 0.01 -0.05 -0.00 -0.04 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.02 -0.00 0.02 0.01 0.01 0.04 -0.03 0.02 -0.04 -0.03 -0.02 -0.00 0.02 -0.00 -0.05 -0.02 0.02 0.05 -0.02 -0.02 0.10 0.05 -0.04 -0.10 0.05 0.04 0.10 0.09 -0.04 -0.03 -0.03 0.01 -0.10 0.09 0.04 0.03 -0.03 -0.01 -0.07 0.05 0.02 0.55 0.19 -0.21 -0.05 -0.10 0.03 0.07 0.05 -0.02 -0.55 0.19 0.21 0.05 -0.10 -0.03 0.08 -0.12 -0.02 -0.08 -0.12 0.02 0.00 0.06 -0.00 0.07 -0.13 -0.03 -0.07 -0.13 0.03 -0.00 -0.06 -0.00 -0.03 0.02 -0.01 -0.00 -0.04 0.00 0.03 0.02 0.01 -0.04 0.04 -0.02 0.04 0.04 0.02 0.03 -0.01 0.01 0.00 0.09 -0.00 -0.03 -0.01 -0.01 -0.07 0.05 -0.02 0.07 0.05 0.02 0.00 -0.07 0.00 -0.03 0.20 -0.00 0.03 0.20 0.00 0.09 0.02 -0.03 -0.09 0.02 0.03 0.09 -0.05 -0.03 -0.05 -0.09 0.02 -0.09 -0.05 0.03 0.05 -0.09 -0.02 -0.05 0.06 0.01 -0.51 -0.21 0.18 0.02 0.14 -0.01 0.05 0.06 -0.01 0.51 -0.21 -0.18 -0.02 0.14 0.01 0.10 -0.11 -0.02 -0.10 -0.11 0.02 -0.00 -0.10 -0.00 -0.01 -0.07 -0.00 0.01 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.10 -0.00 0.02 0.10 -0.00 -0.03 0.12 0.01 -0.03 -0.12 0.01 -0.05 0.03 0.01 0.03 0.10 -0.02 -0.05 -0.03 0.01 0.03 -0.10 -0.02 -0.02 -0.05 0.01 0.47 0.16 -0.17 -0.12 -0.37 0.05 -0.02 0.05 0.01 0.47 -0.16 -0.17 -0.12 0.37 0.05 0.08 -0.16 -0.02 0.08 0.16 -0.02 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.18 -0.12 0.06 0.00 0.20 -0.00 -0.18 -0.12 -0.06 0.19 -0.16 0.07 -0.19 -0.16 -0.07 -0.27 0.13 -0.09 0.00 -0.30 0.00 0.27 0.13 0.09 0.18 -0.13 0.05 -0.18 -0.13 -0.05 -0.00 0.34 -0.00 -0.01 0.07 -0.01 0.01 0.07 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.03 -0.02 -0.01 -0.02 -0.04 0.01 -0.03 -0.02 0.01 0.02 -0.04 -0.01 -0.01 0.01 0.00 -0.26 -0.10 0.09 0.02 0.09 -0.01 0.01 0.01 -0.00 0.26 -0.10 -0.09 -0.02 0.09 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.10 0.14 0.03 -0.10 -0.14 0.03 0.12 0.13 -0.04 0.12 -0.13 -0.04 0.07 -0.04 -0.02 -0.01 0.02 0.00 0.07 0.04 -0.02 -0.01 -0.02 0.00 -0.12 0.02 0.04 -0.22 -0.13 0.07 -0.12 -0.35 0.07 -0.12 -0.02 0.04 -0.22 0.13 0.07 -0.12 0.35 0.07 0.23 -0.37 -0.05 0.23 0.37 -0.05 0.01 -0.00 -0.00 0.03 0.06 -0.01 0.03 -0.06 -0.01 0.02 -0.00 0.00 0.04 -0.01 0.01 -0.00 -0.10 0.00 -0.04 -0.01 -0.01 -0.04 0.04 -0.02 0.04 0.04 0.02 -0.27 0.17 -0.09 0.00 0.44 -0.00 0.27 0.17 0.09 0.42 -0.28 0.15 -0.42 -0.28 -0.15 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.01 0.01 0.03 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.01 -0.01 0.03 0.00 -0.02 0.02 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 -0.01 -0.00 -0.02 0.00 -0.01 -0.00 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 -0.03 0.01 -0.00 -0.06 0.00 -0.04 -0.03 -0.01 -0.03 0.01 -0.01 0.03 0.01 0.01 -0.00 0.00 -0.00 0.09 -0.00 -0.04 -0.09 -0.00 0.04 -0.09 0.07 0.03 0.09 0.07 -0.03 0.03 0.09 -0.02 -0.05 -0.10 0.02 -0.03 0.09 0.02 0.05 -0.10 -0.02 0.09 -0.04 -0.03 -0.05 0.08 0.01 0.12 0.46 -0.06 -0.09 -0.04 0.03 0.05 0.08 -0.01 -0.12 0.46 0.06 -0.25 0.34 0.07 0.25 0.34 -0.07 0.00 -0.01 -0.00 0.06 -0.07 -0.02 -0.06 -0.07 0.02 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.01 0.01 -0.00 0.00 0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.13 0.16 -0.06 0.13 -0.16 -0.06 -0.14 0.13 0.05 -0.14 -0.13 0.05 0.02 0.04 -0.01 0.02 -0.10 -0.00 0.02 -0.04 -0.01 0.02 0.10 -0.00 -0.01 0.08 -0.00 0.39 0.13 -0.15 0.16 0.34 -0.07 -0.01 -0.08 -0.00 0.39 -0.13 -0.15 0.16 -0.34 -0.07 0.10 -0.03 -0.03 0.10 0.03 -0.03 -0.08 -0.00 0.02 -0.03 0.19 0.03 -0.03 -0.19 0.03 0.07 -0.00 0.04 0.09 0.00 0.03 -0.00 -0.05 -0.00 -0.09 0.00 -0.03 0.08 0.03 0.03 -0.08 0.03 -0.03 -0.13 0.14 -0.04 -0.00 0.28 -0.00 0.13 0.14 0.04 -0.20 0.25 -0.08 0.20 0.25 0.08 -0.00 -0.09 -0.00 0.03 0.10 -0.01 -0.03 0.10 0.01 -0.09 -0.02 0.03 0.09 -0.02 -0.03 -0.10 -0.04 0.04 0.04 -0.05 -0.01 0.10 -0.04 -0.04 -0.04 -0.05 0.01 0.01 0.08 -0.01 0.40 0.09 -0.14 0.09 0.10 -0.04 -0.01 0.08 0.01 -0.40 0.09 0.14 -0.09 0.10 0.04 0.17 -0.08 -0.05 -0.17 -0.08 0.05 0.00 -0.03 0.00 -0.04 -0.06 0.01 0.04 -0.06 -0.01 -0.00 0.01 0.00 -0.02 0.02 -0.01 0.02 -0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.07 -0.03 0.02 0.02 0.00 0.01 0.07 0.03 0.02 0.06 -0.03 0.03 0.06 0.03 0.03 0.02 -0.00 0.01 0.03 -0.06 -0.01 0.03 0.06 -0.01 0.01 0.16 -0.01 0.01 -0.16 -0.01 0.12 0.11 -0.05 -0.06 0.02 0.02 0.12 -0.11 -0.05 -0.06 -0.02 0.02 0.04 -0.14 -0.01 -0.43 -0.03 0.14 -0.05 0.12 0.02 0.04 0.14 -0.01 -0.43 0.03 0.14 -0.05 -0.12 0.02 -0.32 0.24 0.09 -0.32 -0.24 0.09 -0.01 -0.00 0.00 -0.07 0.03 0.03 -0.07 -0.03 0.03 0.01 0.00 -0.00 -0.11 -0.01 -0.04 0.00 0.07 0.00 0.11 -0.01 0.04 -0.10 -0.04 -0.04 0.10 -0.04 0.04 0.15 -0.18 0.05 0.00 -0.35 0.00 -0.15 -0.18 -0.05 0.27 -0.33 0.10 -0.27 -0.33 -0.10 0.00 0.13 0.00 0.01 0.07 -0.01 -0.01 0.07 0.01 -0.06 -0.02 0.02 0.06 -0.02 -0.02 -0.07 -0.04 0.03 0.03 -0.04 -0.01 0.07 -0.04 -0.03 -0.03 -0.04 0.01 -0.01 0.07 -0.00 0.27 0.05 -0.09 0.07 0.05 -0.03 0.01 0.07 0.00 -0.27 0.05 0.09 -0.07 0.05 0.03 0.14 -0.08 -0.04 -0.14 -0.08 0.04 -0.00 -0.05 0.00 -0.03 -0.03 0.01 0.03 -0.03 -0.01 -0.00 0.02 0.00 -0.11 0.11 -0.04 0.11 -0.00 0.04 -0.11 -0.11 -0.04 -0.06 0.09 -0.02 -0.06 -0.09 -0.02 0.38 -0.15 0.13 0.13 0.00 0.05 0.38 0.15 0.13 0.42 -0.23 0.15 0.42 0.23 0.15 0.09 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.02 0.00 0.03 -0.01 -0.01 0.00 -0.02 -0.00 -0.01 -0.02 0.00 0.03 0.01 -0.01 0.00 0.02 -0.00 0.04 -0.03 -0.01 0.04 0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.12 0.21 0.03 -0.12 -0.21 0.03 0.13 -0.02 -0.05 0.13 0.02 -0.05 -0.21 0.05 0.07 -0.09 0.07 0.03 -0.21 -0.05 0.07 -0.09 -0.07 0.03 0.22 -0.18 -0.06 0.26 0.19 -0.10 -0.11 0.07 0.04 0.22 0.18 -0.06 0.26 -0.19 -0.10 -0.11 -0.07 0.04 -0.18 0.28 0.05 -0.18 -0.28 0.05 0.00 -0.00 0.00 0.06 0.12 -0.01 0.06 -0.12 -0.01 0.00 0.00 0.01 -0.01 0.04 -0.00 -0.00 -0.08 0.00 0.01 0.04 0.00 0.02 -0.03 0.01 -0.02 -0.03 -0.01 0.03 0.02 0.01 -0.00 0.10 -0.00 -0.03 0.02 -0.01 -0.06 0.02 -0.02 0.06 0.02 0.02 -0.00 0.03 -0.00 0.13 -0.19 -0.04 -0.13 -0.19 0.04 -0.16 0.06 0.06 0.16 0.06 -0.06 0.17 -0.06 -0.05 0.08 -0.15 -0.02 -0.17 -0.06 0.05 -0.08 -0.15 0.02 -0.21 0.21 0.06 -0.17 -0.17 0.07 0.16 0.06 -0.06 0.21 0.21 -0.06 0.17 -0.17 -0.07 -0.16 0.06 0.06 0.22 -0.27 -0.06 -0.22 -0.27 0.06 0.00 0.04 0.00 0.05 0.13 -0.01 -0.05 0.13 0.01 -0.00 -0.04 -0.00 0.09 -0.23 0.03 0.00 0.43 -0.00 -0.09 -0.23 -0.03 -0.09 0.19 -0.03 0.09 0.19 0.03 -0.21 -0.10 -0.07 0.00 -0.50 0.00 0.21 -0.10 0.07 0.22 0.00 0.09 -0.22 0.00 -0.09 0.00 -0.26 0.00 0.03 -0.01 -0.01 -0.03 -0.01 0.01 -0.06 -0.01 0.02 0.06 -0.01 -0.02 0.05 0.00 -0.02 0.04 0.02 -0.01 -0.05 0.00 0.02 -0.04 0.02 0.01 -0.04 0.02 0.01 -0.06 -0.03 0.02 0.02 -0.05 -0.01 0.04 0.02 -0.01 0.06 -0.03 -0.02 -0.02 -0.05 0.01 0.02 -0.06 -0.00 -0.02 -0.06 0.00 -0.00 0.02 -0.00 0.02 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.02 0.00 -0.02 0.04 -0.01 -0.00 -0.08 0.00 0.02 0.04 0.01 0.01 -0.04 0.00 -0.01 -0.04 -0.00 0.04 0.02 0.01 -0.00 0.09 -0.00 -0.04 0.02 -0.01 -0.05 0.00 -0.02 0.05 0.00 0.02 -0.00 0.06 -0.00 0.06 0.16 -0.03 -0.06 0.16 0.03 -0.23 -0.16 0.09 0.23 -0.16 -0.09 0.17 0.09 -0.06 0.15 0.26 -0.06 -0.17 0.09 0.06 -0.15 0.26 0.06 -0.07 -0.10 0.03 -0.19 -0.02 0.06 -0.02 -0.34 0.02 0.07 -0.10 -0.03 0.19 -0.02 -0.06 0.02 -0.34 -0.02 -0.07 -0.13 0.03 0.07 -0.13 -0.03 -0.00 -0.05 0.00 0.08 -0.16 -0.04 -0.08 -0.16 0.04 -0.00 0.03 0.00 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.00 0.01 -0.02 0.01 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.01 0.02 -0.00 0.01 -0.00 0.00 0.03 0.13 -0.02 0.03 -0.13 -0.02 -0.14 -0.27 0.06 -0.14 0.27 0.06 0.14 0.08 -0.05 0.12 0.28 -0.05 0.14 -0.08 -0.05 0.12 -0.28 -0.05 -0.04 -0.10 0.02 -0.17 -0.02 0.06 -0.08 -0.41 0.04 -0.04 0.10 0.02 -0.17 0.02 0.06 -0.08 0.41 0.04 -0.09 -0.09 0.03 -0.09 0.09 0.03 -0.01 0.00 0.01 -0.07 0.13 0.03 -0.07 -0.13 0.03 -0.01 -0.00 0.01 -0.25 0.06 -0.09 0.12 0.00 0.04 -0.25 -0.06 -0.09 0.28 -0.09 0.10 0.28 0.09 0.10 0.17 -0.20 0.06 0.15 -0.00 0.05 0.17 0.20 0.06 -0.30 0.35 -0.11 -0.30 -0.35 -0.11 -0.15 -0.00 -0.05 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.04 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.09 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.00 0.99 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.03 -0.05 0.01 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.35 0.55 0.12 -0.35 0.55 -0.12 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.24 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.06 -0.24 0.00 0.02 0.01 -0.01 0.03 0.03 -0.01 -0.03 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.04 0.01 0.03 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.00 0.01 -0.02 0.04 -0.01 -0.28 -0.44 -0.09 -0.28 0.44 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.11 0.45 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.11 -0.45 0.01 0.02 0.01 -0.01 -0.06 -0.06 0.02 -0.06 0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.13 0.21 0.04 -0.13 0.21 -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 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.16 0.62 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.00 0.16 0.62 -0.01 -0.04 -0.01 0.01 -0.09 -0.09 0.04 0.09 -0.09 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.00 -0.01 0.02 -0.04 0.01 0.24 0.38 0.08 0.24 -0.38 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 -0.04 -0.00 -0.00 0.00 0.00 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.13 0.50 0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.00 -0.13 -0.50 0.01 0.03 0.01 -0.01 -0.07 -0.08 0.03 -0.07 0.08 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.05 0.02 0.02 0.00 0.01 -0.00 0.05 0.02 -0.02 0.01 0.01 -0.00 0.02 -0.08 -0.00 0.61 -0.21 -0.20 -0.01 0.01 0.00 -0.02 -0.08 0.00 -0.61 -0.21 0.20 -0.12 -0.12 0.05 0.12 -0.12 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.05 0.02 0.02 -0.00 -0.01 0.00 -0.05 -0.02 0.02 0.01 0.01 -0.00 0.02 -0.08 -0.00 0.61 -0.21 -0.20 0.01 -0.01 -0.00 0.02 0.08 -0.00 0.61 0.21 -0.20 -0.13 -0.12 0.05 -0.13 0.12 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 0.02 0.00 -0.08 -0.00 -0.03 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.24 -0.04 0.87 0.00 0.30 -0.12 0.24 -0.04 0.02 0.04 0.01 0.02 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.04 -0.04 0.02 -0.03 0.12 0.00 0.17 -0.06 -0.06 0.04 -0.04 -0.02 0.03 0.12 -0.00 -0.17 -0.06 0.06 0.45 0.46 -0.18 -0.45 0.46 0.18 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.04 0.04 -0.02 0.03 -0.12 -0.00 -0.17 0.06 0.06 0.04 -0.04 -0.02 0.03 0.12 -0.00 -0.17 -0.06 0.06 -0.45 -0.46 0.18 -0.45 0.46 0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.06 -0.01 0.00 0.01 0.00 0.03 -0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.31 0.62 0.11 -0.00 -0.01 -0.00 -0.31 0.62 -0.11 0.02 0.03 0.01 -0.02 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.01 -0.03 0.00 -0.01 -0.03 0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.29 0.57 0.10 0.36 -0.00 0.12 0.29 -0.57 0.10 -0.02 -0.03 -0.01 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 11.00931 14.00307 14.00307 1.00783 245.11243 3512.49855 5031.99060 8244.20878 1.0 0.0 -0.00162 -0.0 1.0 -0.0 0.00162 0.0 1.0 asymmetric 1 0.02466 0.01721 0.01051 0.51381 0.35865 0.21891 643278.2 76.73 79.19 145.68 155.22 201.37 241.95 299.18 371.14 408.69 431.41 588.59 601.00 605.76 628.01 652.48 677.68 721.96 863.43 880.87 900.71 933.92 936.89 959.47 1026.02 1048.26 1088.65 1125.98 1140.51 1172.53 1189.34 1219.65 1236.58 1261.42 1324.00 1398.48 1403.24 1454.46 1460.49 1465.98 1482.95 1491.85 1504.78 1525.30 1546.30 1557.60 1563.25 1567.55 1569.52 1613.51 1621.42 1647.42 1650.58 1689.25 1704.93 1722.02 1823.23 1826.44 1854.58 1894.32 1901.86 1922.73 1965.58 2012.09 2087.25 2093.29 2183.01 2183.50 2195.52 2218.89 2366.57 2380.98 2401.51 2424.24 2435.30 2476.12 3547.23 4561.57 4565.58 4568.94 4570.36 4594.04 4596.20 4635.45 4637.63 4638.06 4667.37 4672.59 0.245012 0.258408 0.259352 0.204314 -766.903164 -766.889768 -766.888824 -766.943862 162.153 55.100 115.837 0.000 0.000 0.000 0.889 2.981 42.390 0.889 2.981 33.343 160.376 49.139 40.104 1 0.596 1.976 4.690 2 0.596 1.976 4.628 3 0.604 1.948 3.430 4 0.606 1.943 3.307 5 0.615 1.913 2.804 6 0.625 1.882 2.456 7 0.641 1.829 2.062 8 0.667 1.749 1.676 9 0.682 1.703 1.509 10 0.692 1.674 1.418 11 0.773 1.450 0.930 12 0.781 1.432 0.900 13 0.784 1.425 0.889 14 0.797 1.391 0.838 15 0.812 1.353 0.785 16 0.828 1.314 0.735 17 0.857 1.246 0.654 18 0.958 1.032 0.449 19 0.971 1.006 0.429 0.105253e-93 -93.977764 -216.391799 0.524450e+19 18.719704 43.103711 0.804644e+04 3.905604 8.992986 0.100000e+01 0.000000 0.000000 0.150835e+09 8.178502 18.831697 0.432114e+07 6.635598 15.279029 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3640 0.0000 -2.9097 4.4478 -77.5743 -103.2124 -115.8053 0.0000 0.8611 -0.0000 21.2897 -4.3484 -16.9413 0.0000 0.8611 -0.0000 -75.2062 0.0000 -6.1588 3.1975 -0.0000 -34.0163 -3.4434 0.0000 -15.9314 0.0000 -3177.1477 -2434.0783 -269.3838 0.0000 51.9245 0.0000 -0.0000 4.7073 -0.0000 -938.8861 -697.3399 -516.7891 -0.0000 -11.6198 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -767.148176 1.761E-9 1.546E-5 0.2450117 0.2584078 -766.8897682 -766.888824 -766.9438621 15.8188172,-3.2329441,-12.5858731,-0.0000052,-0.8258864,-0.0000012 C01 [X(C15H12B1N3)] -1.3159727 0.0000005 1.1533852 -0.2209453 -0.2948301 0.0207415 -0.1532212 -0.0552289 0.0399903 0.0502033 0.1032852 -0.116167 0.1373346 0. -0.0705669 0. 0.2253422 0. -0.0565151 0. -0.0201048 -0.2209451 0.2948302 0.0207414 0.1532213 -0.0552292 -0.0399903 0.0502032 -0.1032852 -0.1161669 0.1766453 -0.1865985 -0.0458476 0.1672891 -0.0038758 -0.0168043 -0.04363 0.0665382 0.068756 0.1766453 0.1865984 -0.0458476 -0.1672892 -0.0038758 0.0168044 -0.04363 -0.0665382 0.068756 0.0643836 0.027458 0.0176875 0.0425579 0.0059229 -0.0130789 0.0209332 -0.0123412 0.1206333 -0.0268303 0. 0.0439735 0. 0.0951334 0. 0.0440212 0. 0.1002639 0.0643836 -0.0274581 0.0176875 -0.0425579 0.005923 0.0130789 0.0209332 0.0123412 0.1206333 0.3519719 -0.0474184 0.0042672 -0.1269878 0.1383141 0.0169049 -0.0237428 0.0136434 0.0918103 0.3519719 0.0474183 0.0042672 0.1269877 0.1383139 -0.0169049 -0.0237429 -0.0136434 0.0918103 -0.4996257 0. 0.0422641 0. -0.1686267 0. 0.0435874 0. -0.0769762 0.150585 -0.3160258 0.1180257 -0.0431651 -0.1659248 -0.0000421 0.1518442 -0.1107172 0.0208256 0.1505852 0.3160256 0.1180256 0.043165 -0.1659249 0.0000421 0.1518442 0.1107171 0.0208255 -0.3166569 0.3202009 -0.0933887 -0.0643083 0.1823135 -0.0389077 -0.1256043 0.140088 -0.0103488 -0.3166571 -0.3202007 -0.0933886 0.0643086 0.1823136 0.0389077 -0.1256044 -0.140088 -0.0103488 0.1923298 0.3519244 0.0714337 -0.0908235 0.241052 -0.0181611 0.0793946 0.1029234 0.0236955 0.1392545 -0.0129095 0.074722 -0.0142392 0.2264752 -0.0047786 0.0812014 -0.0418399 -0.0545585 0.1923296 -0.3519244 0.0714338 0.0908236 0.2410521 0.018161 0.0793945 -0.1029235 0.0236955 0.1392545 0.0129096 0.074722 0.0142392 0.2264752 0.0047785 0.0812014 0.0418398 -0.0545585 -0.0962796 -0.3695077 0.0230078 -0.0344916 -0.319287 -0.0288629 0.0004465 -0.0967339 -0.1121974 0.0586249 -0.0396052 -0.0065174 0.0010944 -0.146575 0.0037311 -0.0054275 0.0018207 0.0913023 -0.0594262 -0.0397352 -0.0468482 -0.0733339 0.0698216 -0.0226583 -0.0524573 -0.0140699 0.0858235 -0.0962793 0.3695076 0.0230077 0.0344915 -0.3192872 0.028863 0.0004465 0.0967339 -0.1121975 0.0586249 0.0396051 -0.0065175 -0.0010945 -0.146575 -0.003731 -0.0054275 -0.0018206 0.0913023 -0.0594262 0.0397352 -0.0468482 0.073334 0.0698216 0.0226583 -0.0524573 0.0140699 0.0858235 0.0017764 0.0884956 -0.0382588 0.0777474 -0.0273931 0.0293782 -0.0440176 0.0404416 0.1060654 0.0017763 -0.0884956 -0.0382588 -0.0777474 -0.0273931 -0.0293782 -0.0440176 -0.0404415 0.1060654 0.9589897 -0.0000002 -0.0547072 -0.0000002 0.3464493 0. -0.1195574 0. 0.2987786 -0.5679561 -0.0222848 -0.0439627 -0.129107 -0.3394384 -0.0184698 -0.041679 0.0260264 -0.3049536 -0.5679561 0.0222849 -0.0439627 0.1291071 -0.3394385 0.0184698 -0.041679 -0.0260264 -0.3049536 -0.318483 0. -0.0710872 0. -0.1106504 0. -0.0064651 0. -0.3233345 226.0330377|0.0000055|243.5259318|6.2993291|-0.0000222|95.5729595 0.000018985 -0.000003239 -0.000005355 -0.000012191 0.000000010 0.000009993 0.000018988 0.000003229 -0.000005356 -0.000022608 -0.000013043 0.000009228 -0.000022607 0.000013037 0.000009229 -0.000002136 0.000000750 -0.000000289 0.000001967 0.000000000 -0.000002706 -0.000002136 -0.000000750 -0.000000289 0.000003458 -0.000002247 -0.000004685 0.000003458 0.000002246 -0.000004686 -0.000063753 0.000000006 0.000021433 0.000003307 -0.000003532 0.000007261 0.000003306 0.000003529 0.000007260 -0.000005052 -0.000017896 -0.000007375 -0.000005054 0.000017896 -0.000007374 -0.000005379 0.000000371 0.000003692 0.000000779 0.000001669 0.000003333 -0.000005378 -0.000000370 0.000003693 0.000000780 -0.000001669 0.000003333 0.000002009 -0.000000940 -0.000000461 0.000000505 -0.000000010 -0.000000547 0.000000468 -0.000000026 -0.000001570 0.000002009 0.000000940 -0.000000461 0.000000505 0.000000010 -0.000000547 0.000000467 0.000000026 -0.000001570 0.000000917 0.000000239 -0.000000554 0.000000917 -0.000000239 -0.000000554 0.000059981 0.000000004 -0.000083932 0.000005094 -0.000002516 -0.000002675 0.000005096 0.000002515 -0.000002675 0.000013299 -0.000000001 0.000055204 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7195,1.1999,.2832;-4.3868,0,.5181;-3.7195,-1.1999,.2832;-2.4119,-1.167,-.1792;-2.4119,1.167,-.1792;-4.2015,2.1627,.4546;-5.4169,0,.8803;-4.2015,-2.1627,.4546;-1.8155,-2.0651,-.3778;-1.8155,2.0651,-.3778;-1.7833,0,-.3989;.6135,-1.2346,-.5055;.6135,1.2346,-.5055;1.8705,-.7372,-.0827;1.8705,.7371,-.0827;1.2951,-3.3913,-.1344;2.8696,-1.6273,.2936;1.2951,3.3913,-.1344;2.8696,1.6273,.2936;2.5702,-2.9906,.2605;1.0358,-4.4558,-.1449;3.8552,-1.2806,.6165;2.5702,2.9906,.2605;1.0358,4.4558,-.1449;3.8552,1.2806,.6165;3.3126,-3.7374,.548;3.3126,3.7374,.548;-.3084,0,-.9945;.3361,2.542,-.5164;.3361,-2.542,-.5164;-.4315,0,-2.2156; Gaussian 16 3-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C15H12BN3)] RwB97XD def2TZVPP SP #pwB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7195,1.1999,.2832;-4.3868,0,.5181;-3.7195,-1.1999,.2832;-2.4119,-1.167,-.1792;-2.4119,1.167,-.1792;-4.2015,2.1627,.4546;-5.4169,0,.8803;-4.2015,-2.1627,.4546;-1.8155,-2.0651,-.3778;-1.8155,2.0651,-.3778;-1.7833,0,-.3989;.6135,-1.2346,-.5055;.6135,1.2346,-.5055;1.8705,-.7371,-.0827;1.8705,.7371,-.0827;1.2951,-3.3913,-.1344;2.8696,-1.6273,.2936;1.2951,3.3913,-.1344;2.8696,1.6273,.2936;2.5702,-2.9906,.2605;1.0358,-4.4558,-.1449;3.8552,-1.2806,.6165;2.5702,2.9906,.2605;1.0358,4.4558,-.1449;3.8552,1.2806,.6165;3.3126,-3.7374,.548;3.3126,3.7374,.548;-.3084,0,-.9945;.3361,2.542,-.5164;.3361,-2.542,-.5164;-.4315,0,-2.2156; chk=23_HAT_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_HAT_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 864 A 757 A 757 1173 864 64 64 1271.6541420141 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0214560100 0.000000 1.392865 0.000000 2.399789 1.392865 0.000000 2.743352 2.397547 1.387422 0.000000 1.387422 2.397547 2.743352 2.333972 0.000000 1.090279 2.171574 3.401307 3.832952 2.143835 0.000000 2.162717 1.091996 2.162717 3.393341 3.393341 2.517110 0.000000 3.401307 2.171574 1.090279 2.143835 3.832952 4.325455 2.517110 0.000000 3.836999 3.417377 2.193351 1.096223 3.292664 4.925496 4.337913 2.528878 0.000000 2.193351 3.417377 3.836999 3.292664 1.096223 2.528878 4.337913 4.925496 4.130267 0.000000 2.377860 2.760254 2.377860 1.343602 1.343602 3.354663 3.852250 3.354663 2.065494 2.065494 0.000000 5.032311 5.251161 4.404401 3.043688 3.876458 5.970597 6.309591 4.996789 2.570323 4.099359 2.698173 0.000000 4.404401 5.251161 5.032311 3.876458 3.043688 4.996789 6.309591 5.970597 4.099359 2.570323 2.698173 2.469135 0.000000 5.927445 6.329110 5.621085 4.304972 4.687618 6.750366 7.387650 6.260226 3.929079 4.639711 3.740784 1.416410 2.376228 0.000000 5.621085 6.329110 5.927445 4.687618 4.304973 6.260226 7.387650 6.750366 4.639711 3.929079 3.740784 2.376228 1.416410 1.474300 0.000000 6.811729 6.649046 5.488446 4.323305 5.875473 7.836228 7.588247 5.662948 3.390278 6.285507 4.587694 2.292070 4.690473 2.716261 4.168637 0.000000 7.170064 7.439969 6.602985 5.322526 5.993786 8.024398 8.465148 7.093183 4.753220 6.002962 4.977638 2.425431 3.730793 1.390024 2.594311 2.402867 0.000000 5.488446 6.649046 6.811729 5.875473 4.323305 5.662948 7.588247 7.836228 6.285507 3.390278 4.587694 4.690473 2.292070 4.168637 2.716261 6.782519 5.277149 0.000000 6.602985 7.439969 7.170064 5.993786 5.322526 7.093183 8.465148 8.024398 6.002962 4.753220 4.977638 3.730793 2.425431 2.594311 1.390024 5.277149 3.254620 2.402867 0.000000 7.557909 7.576921 6.539743 5.323544 6.503860 8.511828 8.551172 6.824923 4.527569 6.723321 5.322729 2.738445 4.718855 2.384425 3.808364 1.393681 1.396194 6.519993 4.627749 0.000000 7.401562 7.049642 5.779024 4.764836 6.595690 8.461294 7.908375 5.748626 3.728212 7.120878 5.278795 3.268749 5.717403 3.811703 5.259988 1.095730 3.399357 7.851358 6.368638 2.160002 0.000000 7.977495 8.341434 7.582501 6.318406 6.774939 8.763180 9.363862 8.106502 5.810484 6.658811 5.870544 3.430673 4.253614 2.173284 2.915304 3.401927 1.093581 5.379948 3.087287 2.168484 4.314073 0.000000 6.539744 7.576921 7.557909 6.503860 5.323544 6.824923 8.551172 8.511828 6.723321 4.527569 5.322729 4.718855 2.738445 3.808365 2.384425 6.519993 4.627749 1.393681 1.396194 5.981252 7.613686 4.474475 0.000000 5.779024 7.049642 7.401562 6.595690 4.764836 5.748626 7.908375 8.461294 7.120878 3.728212 5.278795 5.717403 3.268749 5.259988 3.811703 7.851358 6.368638 1.095730 3.399357 7.613686 8.911614 6.436986 2.160002 0.000000 7.582501 8.341434 7.977495 6.774939 6.318406 8.106502 9.363862 8.763180 6.658811 5.810484 5.870544 4.253614 3.430673 2.915304 2.173284 5.379948 3.087287 3.401927 1.093581 4.474475 6.436986 2.561103 2.168484 4.314073 0.000000 8.596445 8.558624 7.480688 6.317123 7.573125 9.554231 9.501797 7.677958 5.472851 7.799064 6.390104 3.828778 5.754655 3.388111 4.743366 2.157782 2.171100 7.440068 5.389026 1.091617 2.486028 2.517022 6.775015 8.531921 5.047709 0.000000 7.480688 8.558624 8.596445 7.573125 6.317123 7.677958 9.501797 9.554231 7.799064 5.472851 6.390104 5.754655 3.828778 4.743366 3.388111 7.440068 5.389026 2.157782 2.171100 6.775015 8.531921 5.047709 1.091617 2.486028 2.517022 7.474890 0.000000 3.835093 4.349771 3.835093 2.539875 2.539875 4.683295 5.441640 4.683295 2.629918 2.629918 1.590547 1.616588 1.616588 2.474423 2.474423 3.848619 3.795725 3.848619 3.795725 4.336543 4.731073 4.644497 4.336543 4.731073 4.644497 5.427737 5.427737 0.000000 4.346138 5.462356 5.575792 4.628353 3.091234 4.655824 6.442818 6.608125 5.086702 2.208222 3.311696 3.786760 1.336586 3.646275 2.408315 6.022389 4.945488 1.336719 2.812712 6.017034 7.042504 5.317839 2.407487 2.071276 3.906246 7.030232 3.379616 2.665682 0.000000 5.575792 5.462356 4.346138 3.091234 4.628353 6.608125 6.442818 4.655824 2.208222 5.086702 3.311696 1.336586 3.786760 2.408315 3.646275 1.336719 2.812712 6.022389 4.945488 2.407487 2.071276 3.906246 6.017034 7.042504 5.317839 3.379616 7.030232 2.665682 5.084003 0.000000 4.300642 4.808056 4.300642 3.070976 3.070976 5.101043 5.868519 5.101043 3.091613 3.091613 2.264474 2.353875 2.353875 3.223670 3.223670 4.337424 4.454394 4.337424 4.454394 4.907648 5.127867 5.294945 4.907648 5.127867 5.294945 5.968646 5.968646 1.227281 3.152521 3.152521 0.000000 C15H12BN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.99159999999992 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:31nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;/rC:-3.7214,-1.1999,-.3511;-4.3901,0,-.5816;-3.7214,1.1999,-.3511;-2.4107,1.167,.1028;-2.4107,-1.167,.1028;-4.2045,-2.1627,-.5193;-5.4227,0,-.9371;-4.2045,2.1627,-.5193;-1.8131,2.0651,.2975;-1.8131,-2.0651,.2975;-1.7807,0,.3184;.6167,1.2346,.4093;.6167,-1.2346,.4093;1.8709,.7371,-.0218;1.8709,-.7371,-.0218;1.2959,3.3913,.0337;2.8675,1.6273,-.4046;1.2959,-3.3913,.0337;2.8675,-1.6273,-.4046;2.5684,2.9906,-.3694;1.0366,4.4558,.0459;3.851,1.2806,-.7339;2.5684,-2.9906,-.3694;1.0366,-4.4558,.0459;3.851,-1.2806,-.7339;3.3089,3.7374,-.6619;3.3089,-3.7374,-.6619;-.302,0,.9043;.3394,-2.542,.422;.3394,2.542,.422;-.4171,0,2.1262; 0.5138055 0.3586535 0.2189102 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 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= 856 856 856 856 856 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -767.575121761150 -767.669107316144 -0.093985554994 -767.958449909079 -0.289342592936 -767.959110701717 -0.000660792638 -767.959136449349 -0.000025747632 -767.959144760294 -0.000008310945 -767.959145338143 -0.000000577849 -767.959145404605 -0.000000066463 -767.959145417192 -0.000000012586 -767.959145418800 -0.000000001608 -767.959145419113 -0.000000000313 -767.959145419195 -0.000000000083 -767.959145419 12 7.637758393251e+02 -4.327631492199e+03 1.524263821451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571352578 LenY= 1570605218 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT4346.200S Tue Sep 3 13:47:02 2024 -14.51531 -14.41659 -14.41658 -10.35608 -10.35606 -10.34211 -10.32903 -10.32901 -10.30745 -10.30744 -10.29470 -10.29468 -10.28549 -10.28545 -10.28493 -10.28468 -10.28445 -10.28445 -6.79567 -1.10520 -1.02974 -1.02343 -0.94508 -0.91695 -0.90040 -0.88041 -0.86848 -0.81394 -0.76790 -0.76419 -0.73921 -0.72592 -0.68417 -0.67266 -0.67019 -0.61313 -0.61017 -0.59282 -0.57799 -0.57489 -0.57441 -0.54716 -0.54657 -0.53919 -0.52645 -0.50099 -0.49169 -0.48748 -0.48233 -0.47937 -0.46773 -0.46437 -0.45714 -0.43122 -0.42401 -0.39243 -0.38182 -0.37524 -0.37249 -0.34874 -0.32874 -0.31427 -0.30985 -0.28346 -0.00692 0.02052 0.02378 0.04349 0.06991 0.10222 0.11119 0.13074 0.13820 0.14133 0.14855 0.15448 0.15930 0.16702 0.16892 0.17631 0.18715 0.18815 0.19022 0.20094 0.20949 0.21357 0.22598 0.23233 0.23332 0.25108 0.25374 0.26183 0.26823 0.27308 0.28160 0.28214 0.28357 0.28991 0.29380 0.29584 0.29665 0.30040 0.30992 0.31525 0.32088 0.32448 0.32614 0.33527 0.34862 0.35076 0.35719 0.36159 0.36458 0.37291 0.37735 0.38390 0.39826 0.39854 0.40038 0.40374 0.41419 0.41931 0.42212 0.43507 0.43763 0.43908 0.44403 0.44726 0.45180 0.45325 0.45370 0.46210 0.46591 0.47162 0.47408 0.47522 0.47679 0.49276 0.49311 0.49947 0.50564 0.51378 0.51837 0.51949 0.52270 0.52373 0.53069 0.54332 0.54453 0.55276 0.55569 0.55948 0.56289 0.56389 0.56879 0.58327 0.58511 0.59144 0.60718 0.61087 0.62178 0.62451 0.64310 0.64511 0.64584 0.65624 0.66481 0.66488 0.66978 0.67229 0.68374 0.69218 0.69448 0.71399 0.71668 0.72197 0.72273 0.72302 0.72928 0.73750 0.74057 0.75548 0.75644 0.76167 0.76711 0.77361 0.77437 0.78762 0.78865 0.80135 0.80225 0.80799 0.81679 0.81943 0.83385 0.83958 0.84232 0.85375 0.85837 0.87153 0.88007 0.88457 0.88717 0.89004 0.90189 0.90725 0.90797 0.90994 0.91438 0.93383 0.94420 0.95150 0.96257 0.97113 0.97529 0.98465 0.98730 0.99141 1.00102 1.02094 1.02495 1.03276 1.03589 1.04660 1.05011 1.05891 1.06414 1.07004 1.08521 1.09197 1.09258 1.10377 1.11142 1.11697 1.12783 1.13543 1.14105 1.15357 1.15655 1.16020 1.17140 1.17618 1.18794 1.20033 1.20396 1.21724 1.22081 1.22153 1.23334 1.23587 1.24068 1.24870 1.24899 1.26510 1.27626 1.27986 1.29277 1.30041 1.31682 1.32142 1.33013 1.33103 1.34311 1.35278 1.36723 1.37070 1.37329 1.37723 1.38858 1.39143 1.39229 1.41020 1.41434 1.42167 1.42493 1.43118 1.43846 1.44400 1.44633 1.45738 1.46314 1.47454 1.47502 1.47896 1.49841 1.50592 1.50965 1.52086 1.52668 1.53489 1.53497 1.54203 1.54776 1.55671 1.56707 1.57422 1.57678 1.58858 1.59872 1.60187 1.60909 1.62197 1.63062 1.63660 1.65060 1.66121 1.67184 1.67478 1.69014 1.70137 1.71223 1.71906 1.72848 1.73122 1.73416 1.73792 1.75137 1.75912 1.76850 1.77395 1.77856 1.79059 1.79584 1.80504 1.81216 1.82053 1.83334 1.83833 1.84761 1.86211 1.87750 1.88670 1.90053 1.90172 1.91454 1.91542 1.91645 1.93076 1.93172 1.94801 1.95740 1.99667 2.00039 2.00581 2.01696 2.01938 2.02684 2.03484 2.05764 2.06742 2.06830 2.08513 2.09470 2.09657 2.11413 2.12952 2.12999 2.13136 2.16057 2.16385 2.16886 2.19760 2.20324 2.21861 2.25557 2.28379 2.28801 2.30533 2.31624 2.31979 2.33267 2.35286 2.37001 2.38615 2.39528 2.39945 2.40561 2.41150 2.42505 2.42651 2.43058 2.43550 2.45612 2.46224 2.47623 2.48839 2.50100 2.51665 2.52670 2.52925 2.55059 2.55534 2.56076 2.56717 2.57956 2.58447 2.61151 2.66226 2.66506 2.67516 2.67637 2.68479 2.70744 2.71269 2.73332 2.74447 2.74813 2.75539 2.76525 2.78128 2.79000 2.79797 2.80259 2.80685 2.81804 2.82569 2.82835 2.85217 2.85942 2.86318 2.86627 2.87121 2.87452 2.88868 2.89794 2.90558 2.91190 2.91536 2.92356 2.95335 2.95466 2.96889 2.97148 2.97795 2.98655 2.98879 2.99063 3.00828 3.01858 3.02368 3.03492 3.03562 3.04466 3.05739 3.06367 3.07652 3.07735 3.09026 3.09286 3.09804 3.09894 3.10211 3.11407 3.13491 3.14047 3.14149 3.15180 3.15678 3.16447 3.16957 3.17688 3.17750 3.19307 3.19635 3.19834 3.20348 3.20967 3.21453 3.22294 3.23396 3.24190 3.24527 3.25112 3.26547 3.27127 3.27150 3.28466 3.28664 3.29421 3.29421 3.30087 3.30362 3.31225 3.31415 3.32355 3.33095 3.33329 3.34568 3.35569 3.36195 3.37162 3.38556 3.38743 3.39000 3.39524 3.41007 3.41835 3.43726 3.44254 3.44273 3.46103 3.46172 3.46579 3.47431 3.48192 3.48304 3.49029 3.50182 3.50380 3.51092 3.52073 3.52575 3.54030 3.54102 3.55266 3.55744 3.56000 3.57284 3.57600 3.59371 3.60445 3.61129 3.61427 3.61564 3.62825 3.64351 3.64985 3.64999 3.65919 3.66123 3.66497 3.67612 3.69428 3.69991 3.70308 3.71863 3.72871 3.73225 3.74490 3.76717 3.77072 3.77907 3.77945 3.79763 3.81102 3.82457 3.82688 3.83879 3.85723 3.85994 3.86829 3.87633 3.87754 3.87785 3.88358 3.89971 3.90348 3.91000 3.91263 3.91327 3.93067 3.93529 3.94115 3.94894 3.95448 3.97169 3.97506 3.98746 3.99698 3.99768 4.01240 4.02018 4.02839 4.03954 4.04145 4.04537 4.05121 4.05800 4.06154 4.07190 4.08787 4.08839 4.11087 4.11729 4.11782 4.16126 4.17655 4.18021 4.18313 4.18589 4.20038 4.20552 4.21214 4.22339 4.23002 4.23591 4.23997 4.24983 4.25333 4.26866 4.28092 4.29217 4.32392 4.32888 4.33796 4.34250 4.35333 4.35678 4.37268 4.37988 4.40022 4.40389 4.40631 4.41378 4.41404 4.42854 4.43094 4.45857 4.46567 4.47074 4.48070 4.48560 4.49115 4.51151 4.52259 4.52493 4.53149 4.54032 4.56403 4.58082 4.58882 4.59874 4.62167 4.62511 4.63170 4.64736 4.66474 4.67912 4.68277 4.68472 4.69422 4.70506 4.72421 4.72421 4.73608 4.75717 4.75901 4.77773 4.78300 4.80635 4.81282 4.82000 4.84455 4.84957 4.85785 4.88311 4.90806 4.91752 4.94123 4.95558 4.95926 4.98101 4.99642 5.00102 5.00668 5.02343 5.02821 5.04187 5.05988 5.07329 5.09095 5.09826 5.12759 5.13407 5.13897 5.14618 5.15810 5.16436 5.18897 5.20224 5.21384 5.22547 5.24010 5.26054 5.26093 5.26937 5.27871 5.28491 5.29958 5.30104 5.31258 5.33229 5.33963 5.34925 5.36343 5.39839 5.39930 5.42895 5.43489 5.45195 5.47081 5.48217 5.49089 5.49160 5.50156 5.50321 5.52486 5.54099 5.54778 5.58957 5.61185 5.64842 5.65679 5.66231 5.71002 5.74458 5.76577 5.78203 5.80615 5.81541 5.86660 5.90951 5.94047 5.97900 5.98949 6.03491 6.07611 6.07931 6.13332 6.16486 6.18685 6.22678 6.25161 6.25546 6.29152 6.64121 6.76481 6.83100 15.93296 22.99778 23.06748 23.15204 23.21556 23.24596 23.24629 23.26567 23.29679 23.38218 23.41509 23.49028 23.56585 23.67112 23.86936 23.95645 32.76444 32.84542 33.05013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N H -0.144856 -0.044747 -0.144856 0.030554 0.030554 0.132686 0.137195 0.132686 0.165952 0.165952 -0.008530 0.036484 0.036484 0.036882 0.036882 -0.012270 -0.137942 -0.012270 -0.137942 -0.113243 0.098673 0.103565 -0.113243 0.098673 0.103565 0.113051 0.113051 0.012541 -0.367039 -0.367039 0.018549 -0.00000 -3.3844 0.0000 -2.9045 4.4598 -77.3951 -103.3558 -116.5495 0.0000 0.8674 -0.0000 21.7050 -4.2556 -17.4494 0.0000 0.8674 -0.0000 -76.1033 0.0000 -6.5394 1.9531 -0.0000 -35.5804 -3.5868 0.0000 -16.3324 0.0000 -3170.0417 -2441.1109 -280.4627 0.0000 53.4869 0.0000 -0.0000 5.8650 -0.0000 -940.4150 -702.8529 -526.5579 -0.0000 -12.8396 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 NSF 2024-09-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-767.9591454 RMSD=8.998e-09 Dipole=-1.32402,0.0000005,1.1513935 Quadrupole=16.1274848,-3.1639694,-12.9635155,-0.0000053,-0.8350601,-0.0000013 PG=C01 [X(C15H12B1N3)] 0 -3.7195298149 1.1998957506 0.2832374583 0 -4.3867528769 0.0000012297 0.5180542696 0 -3.7195304314 -1.1998936914 0.2832378381 0 -2.4118596291 -1.1669855313 -0.1792054833 0 -2.4118590308 1.1669867745 -0.179205853 0 -4.2015167418 2.1627289016 0.4545534145 0 -5.4169227801 0.0000015497 0.8802767987 0 -4.2015178516 -2.1627265418 0.4545540975 0 -1.8155447044 -2.0651329455 -0.3778116754 0 -1.8155436386 2.0651338193 -0.3778123119 0 -1.7832611125 0.0000004207 -0.3989162739 0 0.6135318903 -1.234567639 -0.5055074429 0 0.6135325462 1.2345671934 -0.5055077592 0 1.8705124286 -0.7371503371 -0.0826686767 0 1.8705128227 0.7371493329 -0.082668871 0 1.2951015683 -3.3912600854 -0.1343960838 0 2.8695983477 -1.6273109108 0.2936383471 0 1.2951033793 3.3912593745 -0.1343969811 0 2.8695992169 1.6273094733 0.293637915 0 2.5702232518 -2.9906265733 0.2604524925 0 1.0357675962 -4.4558075041 -0.1448841179 0 3.8552134964 -1.2805525085 0.616502096 0 2.5702248494 2.990625287 0.2604517012 0 1.0357699769 4.4558069294 -0.1448853 0 3.8552141819 1.2805506301 0.6165017518 0 3.3126390852 -3.7374457881 0.5480412606 0 3.3126410817 3.7374441816 0.5480402705 0 -0.3084485416 -0.0000000478 -0.9945398879 0 0.336115902 2.5420012287 -0.516393109 0 0.336114545 -2.5420015288 -0.5163924397 0 -0.4314632229 -0.0000001538 -2.2156404346