Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 63 64 334 (5D, 7F) def2SVP 108 108 108 C1[X(C11H22NO4)] C1[X(C11H22NO4)] C1[X(C11H22NO4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 210.1219999999999 0 2 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,1.0346,-.0652;.5489,1.0331,-.5475;.3663,.5341,-1.5004;-.4302,2.0381,-.1409;2.3901,1.6752,.8535;-.332,2.848,.7553;-1.5515,1.9171,-.8798;2.6619,.1386,-.7563;-2.6259,2.782,-.5526;-2.3459,3.8343,-.7062;-3.4509,2.514,-1.2215;-2.9348,2.6485,.4945;4.0017,-.0476,-.3308;4.5699,.8912,-.3952;4.0368,-.4122,.7064;4.4364,-.795,-1.0033;-1.1115,-2.0045,.3644;-2.2974,-1.4901,-.3086;-2.0051,-.7559,-1.0868;-.3919,-3.045,-.3539;.2742,-3.5623,.3514;-1.1339,-3.7907,-.6778;-.3766,-1.0721,1.1137;-1.0395,-.4998,1.7795;.0069,-.193,.3716;-3.3166,-.8448,.6192;-2.9576,.1043,1.0412;-4.232,-.6209,.0535;-3.5768,-1.5201,1.4479;.4086,-2.552,-1.5601;.9038,-3.4019,-2.052;-.2441,-2.0676,-2.3021;1.1852,-1.8311,-1.2636;.8555,-1.5577,1.8478;1.6337,-1.9228,1.1626;1.2826,-.7215,2.418;.6056,-2.3645,2.5542;-2.7662,-2.3375,-.83; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=TS.log chk=TS.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt=(ts,noeigentest 1/5=1,10=4,11=1,18=20,26=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=1,70=2101,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=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 32 33 34 35 36 37 38 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 R35 R36 R37 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.4602 1.2119 1.3492 1.0909 1.4608 1.6253 1.2119 1.3483 1.4176 1.418 1.0997 1.0954 1.0998 1.0992 1.1 1.0953 1.4574 1.4548 1.4039 1.1091 1.5219 1.0999 1.0995 1.1007 1.5294 1.1002 1.2127 1.5142 1.0991 1.0991 1.1002 1.0998 1.1006 1.1003 1.0993 1.0985 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 127.7023 110.1308 122.0897 116.5494 122.6801 97.3908 116.4605 95.3444 97.936 127.6815 110.0658 122.1838 116.6833 116.6213 111.0144 106.2943 111.0134 109.9123 108.6994 109.8901 111.0169 110.894 106.2821 108.7676 109.9746 109.8876 115.2713 115.9769 118.6586 110.0771 114.3983 107.0884 108.8829 106.8389 109.2785 108.6308 107.2454 114.6986 106.166 109.9057 109.8211 110.6715 108.6898 118.1442 100.5914 111.332 105.7753 112.4238 109.292 110.937 107.0855 108.5449 108.4094 109.8333 111.296 111.5965 107.8001 108.0052 108.1729 112.3564 108.8974 111.1857 107.5199 108.4908 108.245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 2 2 25 25 23 23 12 12 -1 -2 179.4386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3677 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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 168.8489 13.0213 -91.3745 -14.3281 -170.1557 85.4485 -175.3132 1.72 -12.0236 170.9738 -167.871 15.1264 92.0834 -84.9192 -132.6902 110.8889 -4.3231 -14.8621 -131.2829 113.505 103.0318 -13.3891 -128.6011 176.7577 -0.4396 62.7355 -177.7656 -58.2939 -60.0748 60.9618 -179.6428 -79.8301 157.2035 35.957 65.251 -57.7154 -178.9618 -162.89 -48.5404 73.7062 53.0139 167.3634 -70.39 49.2443 -60.3296 179.243 -166.9056 83.5205 -36.9069 69.4207 -171.8165 -52.3331 -54.1891 64.5737 -175.9429 -170.5474 -51.7846 67.6988 -179.0035 -59.7033 61.2489 58.2774 177.5775 -61.4702 -58.1637 61.1364 -177.9114 63.6422 -177.3559 -58.1738 -166.6629 -47.661 71.521 -58.2796 60.7223 179.9043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 350 A 334 A 554 350 1248.8971661909 38 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. saddle point Step number 2 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00139 0.00170 0.00240 0.00253 0.00264 0.00284 0.00319 0.00321 0.00397 0.00515 0.00682 0.01098 0.01475 0.01870 0.02014 0.02145 0.02730 0.03338 0.03571 0.03754 0.04009 0.04270 0.04301 0.04367 0.04398 0.04467 0.04480 0.04559 0.04775 0.04905 0.05041 0.05269 0.05372 0.05458 0.06135 0.08096 0.08114 0.08342 0.08359 0.08453 0.08745 0.10028 0.10501 0.11942 0.12070 0.12111 0.12172 0.12527 0.13080 0.13205 0.13494 0.13682 0.14312 0.14562 0.16062 0.16213 0.16898 0.17411 0.18760 0.18805 0.18824 0.18947 0.19476 0.19822 0.22160 0.23492 0.24507 0.25506 0.25634 0.25981 0.27179 0.28124 0.28676 0.29514 0.31087 0.31576 0.32232 0.33985 0.34283 0.34335 0.34358 0.34377 0.34425 0.34468 0.34490 0.34514 0.34574 0.34586 0.34662 0.34796 0.34833 0.34969 0.35019 0.35076 0.35645 0.35670 0.36961 0.38642 0.39044 0.39078 0.39467 0.42097 0.42502 0.46759 0.47685 0.48915 0.87626 0.88891 5.315518775e-10 0.00000000e+00 Linear search 1 2 0.00016108 0.00000002 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 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.75924 2.29014 2.54950 2.06152 2.76048 3.08221 2.29016 2.54770 2.67891 2.67975 2.07804 2.07004 2.07833 2.07725 2.07865 2.06984 2.75388 2.74910 2.65400 2.09594 2.87595 2.07845 2.07770 2.08005 2.89018 2.07906 2.28724 2.86158 2.07700 2.07707 2.07914 2.07827 2.07978 2.07925 2.07741 2.07591 2.08073 2.22866 1.92214 2.13106 2.03488 2.14175 1.69759 2.03343 1.66274 1.70771 2.22823 1.92107 2.13270 2.03649 2.03543 1.93753 1.85518 1.93749 1.91838 1.89720 1.91796 1.93756 1.93543 1.85495 1.89838 1.91947 1.91794 2.01151 2.02337 2.07038 1.92141 1.99654 1.86914 1.90029 1.86462 1.90721 1.89595 1.87181 2.00213 1.85287 1.91809 1.91665 1.93103 1.89733 2.06141 1.75683 1.94232 1.84697 1.96217 1.90763 1.93615 1.86900 1.89438 1.89212 1.91696 1.94253 1.94782 1.88144 1.88497 1.88792 1.96098 1.90067 1.94043 1.87658 1.89356 1.88929 3.13129 3.20165 2.94902 0.22347 -1.59527 -0.24758 -2.97313 1.49131 -3.06052 0.02969 -0.20651 2.98692 -2.93238 0.26105 1.60687 -1.48289 -2.31667 1.93452 -0.07585 -0.26007 -2.29207 1.98074 1.79784 -0.23416 -2.24453 3.08524 -0.00787 1.09485 -3.10264 -1.01749 -1.04826 1.06420 -3.13513 -1.39247 2.74455 0.62846 1.13679 -1.00937 -3.12546 -2.84400 -0.84831 1.28538 0.92727 2.92297 -1.22653 0.86210 -1.05162 3.12873 -2.91333 1.45614 -0.64670 1.21139 -2.99891 -0.91346 -0.94615 1.12674 -3.07100 -2.97683 -0.90393 1.18151 -3.12418 -1.04199 1.06905 1.01709 3.09928 -1.07287 -1.01497 1.06721 -3.10493 1.11173 -3.09446 -1.01432 -2.91004 -0.83304 1.24710 -1.01694 1.06006 3.14020 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00001 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00020 -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 -0.00002 -0.00002 0.00006 -0.00003 0.00006 0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00004 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00005 0.00010 0.00031 0.00019 0.00007 0.00028 0.00017 0.00002 -0.00001 0.00004 0.00003 0.00025 0.00024 0.00015 0.00014 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 0.00002 0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00023 0.00024 0.00023 0.00028 0.00029 0.00028 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00008 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00010 0.00009 0.00009 0.00005 0.00004 0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00020 -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 -0.00002 -0.00002 0.00006 -0.00003 0.00006 0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00004 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00005 0.00010 0.00031 0.00019 0.00007 0.00028 0.00017 0.00002 -0.00001 0.00004 0.00003 0.00025 0.00024 0.00015 0.00014 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 0.00002 0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00023 0.00024 0.00023 0.00028 0.00029 0.00028 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00008 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00010 0.00009 0.00009 0.00005 0.00004 0.00004 2.75925 2.29014 2.54950 2.06152 2.76049 3.08182 2.29016 2.54770 2.67891 2.67975 2.07804 2.07004 2.07833 2.07725 2.07865 2.06984 2.75388 2.74910 2.65397 2.09594 2.87594 2.07845 2.07770 2.08005 2.89018 2.07905 2.28744 2.86157 2.07700 2.07707 2.07914 2.07827 2.07978 2.07925 2.07741 2.07591 2.08073 2.22866 1.92214 2.13106 2.03486 2.14173 1.69765 2.03340 1.66280 1.70778 2.22823 1.92107 2.13270 2.03649 2.03543 1.93753 1.85518 1.93749 1.91838 1.89720 1.91795 1.93756 1.93543 1.85495 1.89838 1.91946 1.91794 2.01150 2.02340 2.07040 1.92141 1.99654 1.86913 1.90028 1.86462 1.90722 1.89595 1.87181 2.00214 1.85287 1.91809 1.91665 1.93105 1.89733 2.06143 1.75679 1.94234 1.84694 1.96216 1.90763 1.93616 1.86900 1.89438 1.89212 1.91696 1.94253 1.94782 1.88144 1.88497 1.88792 1.96098 1.90066 1.94044 1.87657 1.89356 1.88929 3.13136 3.20160 2.94912 0.22378 -1.59508 -0.24751 -2.97285 1.49148 -3.06051 0.02968 -0.20647 2.98695 -2.93213 0.26129 1.60702 -1.48275 -2.31669 1.93448 -0.07591 -0.26010 -2.29212 1.98068 1.79781 -0.23421 -2.24459 3.08526 -0.00786 1.09479 -3.10270 -1.01755 -1.04832 1.06414 -3.13519 -1.39224 2.74480 0.62869 1.13707 -1.00908 -3.12518 -2.84395 -0.84825 1.28543 0.92726 2.92296 -1.22654 0.86207 -1.05161 3.12876 -2.91331 1.45619 -0.64662 1.21143 -2.99887 -0.91342 -0.94610 1.12678 -3.07096 -2.97678 -0.90389 1.18156 -3.12416 -1.04198 1.06907 1.01710 3.09929 -1.07286 -1.01496 1.06723 -3.10492 1.11176 -3.09443 -1.01429 -2.90994 -0.83295 1.24720 -1.01689 1.06010 3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000842 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.444359e-09 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 R35 R36 R37 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.4601 1.2119 1.3491 1.0909 1.4608 1.631 1.2119 1.3482 1.4176 1.4181 1.0997 1.0954 1.0998 1.0992 1.1 1.0953 1.4573 1.4548 1.4044 1.1091 1.5219 1.0999 1.0995 1.1007 1.5294 1.1002 1.2104 1.5143 1.0991 1.0991 1.1002 1.0998 1.1006 1.1003 1.0993 1.0985 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 127.6927 110.1306 122.1006 116.5901 122.7133 97.2648 116.5071 95.2678 97.8447 127.6682 110.0694 122.1948 116.6822 116.6213 111.0123 106.294 111.0102 109.9152 108.7014 109.8908 111.0139 110.8917 106.2808 108.7692 109.9774 109.8898 115.2512 115.9308 118.6242 110.0888 114.3931 107.0938 108.8784 106.8347 109.2753 108.6297 107.2471 114.7138 106.1617 109.8982 109.816 110.6397 108.7091 118.1102 100.6591 111.2868 105.8237 112.4242 109.2994 110.9331 107.0856 108.5398 108.4106 109.8339 111.299 111.6017 107.7987 108.0007 108.1697 112.3557 108.9001 111.1787 107.5199 108.4931 108.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 2 25 23 12 -1 179.4099 -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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 168.9663 12.804 -91.4022 -14.1855 -170.3479 85.4459 -175.3551 1.7009 -11.8321 171.1377 -168.0128 14.9571 92.0669 -84.9633 -132.7353 110.8396 -4.3461 -14.9012 -131.3262 113.488 103.0087 -13.4164 -128.6021 176.7713 -0.451 62.7305 -177.7684 -58.2979 -60.0607 60.9743 -179.6297 -79.7829 157.2514 36.0083 65.133 -57.8328 -179.0758 -162.9492 -48.6043 73.647 53.1287 167.4736 -70.2751 49.3948 -60.2532 179.2629 -166.9213 83.4307 -37.0532 69.4073 -171.8246 -52.3373 -54.2106 64.5575 -175.9552 -170.5597 -51.7916 67.6957 -179.0024 -59.7018 61.2519 58.2748 177.5754 -61.4709 -58.1537 61.1469 -177.8994 63.6973 -177.2994 -58.1161 -166.733 -47.7297 71.4536 -58.2663 60.737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0324893418 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.927,1.0345,-.0652;.5489,1.0331,-.5475;.3663,.5341,-1.5004;-.4302,2.0381,-.1409;2.3901,1.6752,.8534;-.332,2.848,.7553;-1.5515,1.9171,-.8798;2.6619,.1386,-.7563;-2.6259,2.782,-.5526;-2.3459,3.8343,-.7062;-3.4509,2.514,-1.2216;-2.9348,2.6485,.4945;4.0017,-.0476,-.3308;4.5699,.8912,-.3952;4.0368,-.4121,.7064;4.4364,-.795,-1.0033;-1.1115,-2.0045,.3645;-2.2974,-1.4901,-.3086;-2.0051,-.7559,-1.0868;-.3919,-3.045,-.3539;.2742,-3.5623,.3514;-1.1339,-3.7907,-.6778;-.3766,-1.0721,1.1137;-1.0395,-.4998,1.7795;.0069,-.1929,.3716;-3.3166,-.8448,.6192;-2.9576,.1043,1.0412;-4.232,-.6209,.0535;-3.5768,-1.5201,1.4479;.4086,-2.552,-1.5602;.9038,-3.4019,-2.052;-.2441,-2.0675,-2.3021;1.1852,-1.8311,-1.2636;.8555,-1.5577,1.8478;1.6337,-1.9228,1.1626;1.2826,-.7215,2.418;.6056,-2.3645,2.5542;-2.7662,-2.3374,-.83; 0.000000 1.460161 0.000000 2.178582 1.090940 0.000000 2.563115 1.460830 2.178163 0.000000 1.211910 2.401084 3.307314 3.012397 0.000000 3.010803 2.401485 3.305960 1.211909 2.965582 0.000000 3.680044 2.302909 2.444478 1.348271 4.312612 2.242142 0.000000 1.349233 2.304034 2.445390 3.680763 2.241984 4.311506 4.575030 0.000000 4.901093 3.624650 3.860633 2.354564 5.325611 2.641386 1.417592 5.915249 0.000000 5.148567 4.031354 4.344863 2.686216 5.433572 2.676671 2.082510 6.224067 1.099660 0.000000 5.696351 4.318061 4.309121 3.243269 6.255101 3.707690 2.020121 6.574602 1.095421 1.797142 0.000000 5.153207 3.978863 4.398533 2.655031 5.424970 2.623401 2.082611 6.259961 1.099805 1.787262 1.797018 0.000000 2.354965 3.624492 3.862980 4.901860 2.639705 5.324009 5.916030 1.418030 7.209813 7.450007 7.930747 7.487668 0.000000 2.667216 4.026402 4.361102 5.136260 2.631615 5.401959 6.225631 2.082593 7.441751 7.522445 8.224936 7.758856 1.099236 0.000000 2.671966 3.978301 4.386142 5.164889 2.662795 5.451355 6.258648 2.081666 7.495318 7.795321 8.267131 7.616812 1.099977 1.787820 0.000000 3.244093 4.320009 4.310411 5.696849 3.706327 6.253110 6.574610 2.020261 7.929346 8.216965 8.556099 8.272581 1.095318 1.797396 1.797046 0.000000 4.318943 3.579873 3.479386 4.130633 5.103003 4.930191 4.137753 4.481918 5.103448 6.063126 5.329655 4.999198 5.518841 6.421850 5.399797 5.840654 0.000000 4.927332 3.811088 3.551435 3.995283 5.774214 4.879863 3.534358 5.239006 4.291655 5.339411 4.265787 4.263730 6.462134 7.268889 6.504916 6.805106 1.457350 0.000000 4.439728 3.164488 2.731040 3.343872 5.384474 4.379569 2.719162 4.763400 3.631526 4.618577 3.577872 3.867214 6.095449 6.813318 6.311762 6.442147 2.112728 1.109072 0.000000 4.701409 4.189614 3.833950 5.087643 5.610449 5.996683 5.122831 4.429745 6.243702 7.160042 6.404093 6.292983 5.318667 6.333568 5.260182 5.366280 1.454765 2.459751 2.894668 0.000000 4.902651 4.690487 4.496450 5.665916 5.670984 6.451480 5.905327 4.541396 7.034061 7.917873 7.298774 6.992301 5.168358 6.232407 4.919981 5.178501 2.084967 3.367888 3.890924 1.099455 0.000000 5.746951 5.110508 4.650931 5.895603 6.681255 6.838753 5.726644 5.463803 6.741108 7.720775 6.738977 6.788326 6.364334 7.384594 6.329812 6.333104 2.068172 2.604402 3.183725 1.100706 1.759044 0.000000 3.336800 2.836872 3.156764 3.354112 3.907639 3.936630 3.780204 3.767621 4.763416 5.591303 5.269257 4.557498 4.722846 5.531579 4.480992 5.265294 1.403918 2.426353 2.755796 2.458928 2.684349 3.342764 0.000000 3.815451 3.207473 3.715231 3.240381 4.165391 3.571686 3.629823 4.531954 4.327287 5.164231 4.889172 3.892949 5.483793 6.174921 5.189278 6.149579 2.066834 2.631172 3.035431 3.383594 3.625515 4.108239 1.100159 0.000000 2.320414 1.625325 2.040133 2.330523 3.066188 3.083697 2.906412 2.903606 4.078793 4.787094 4.671468 4.091804 4.058638 4.752226 4.049687 4.676862 2.129026 2.730402 2.547997 2.969743 3.379963 3.917473 1.212697 1.780852 0.000000 5.612174 4.453068 4.467418 4.149734 6.242753 4.750070 3.604336 6.213035 3.873521 4.959128 3.832524 3.516383 7.422654 8.138769 7.366671 7.921146 2.504444 1.521860 2.153740 3.786989 4.511145 3.889071 2.990006 2.578859 3.395933 0.000000 5.093988 3.960017 4.206224 3.394734 5.576740 3.808232 2.992280 5.900048 3.133712 4.164120 3.342173 2.602367 7.094839 7.703546 7.021397 7.723967 2.883258 2.190927 2.485160 4.294989 4.936031 4.631683 2.837377 2.142142 3.053689 1.099094 0.000000 6.378771 5.094486 4.989279 4.643467 7.054384 5.266477 3.807639 6.982736 3.811420 4.897280 3.473292 3.544952 8.262584 8.942095 8.297192 8.734342 3.427608 2.151610 2.505560 4.559403 5.389480 4.492309 4.023941 3.631215 4.272372 1.099132 1.768034 0.000000 6.253612 5.246096 5.334791 5.008590 6.794608 5.485276 4.618978 6.821351 4.838860 5.901248 4.839038 4.324217 7.922440 8.693621 7.729416 8.411024 2.736055 2.173299 3.078841 3.964197 4.494763 3.955023 3.248642 2.754722 3.970234 1.100231 1.785419 1.783930 0.000000 4.171772 3.727948 3.086981 4.877149 5.255547 5.921915 4.927238 3.600341 6.218935 7.007230 6.377691 6.515000 4.548962 5.525240 4.783292 4.429468 2.512899 3.164863 3.045612 1.529381 2.166290 2.166146 3.155348 4.178769 3.075407 4.641270 5.015425 5.279047 5.098692 0.000000 4.967577 4.696652 4.010711 5.918237 6.035567 6.961971 5.974489 4.159924 7.276549 8.045788 7.392652 7.604416 4.879627 5.883525 5.134536 4.513922 3.442870 4.116041 4.048976 2.165602 2.489643 2.488249 4.133907 5.184534 4.120165 5.611212 6.063984 6.208326 5.988812 1.099769 0.000000 4.397815 3.649817 2.790001 4.643459 5.559208 5.789448 4.428290 3.962483 5.679109 6.465022 5.695790 6.107559 5.098310 5.963610 5.487970 5.021306 2.804828 2.919505 2.509646 2.184690 3.089355 2.529682 3.560411 4.444151 3.275073 4.412437 4.822669 4.852336 5.046720 1.100567 1.777851 0.000000 3.193533 3.020136 2.514169 4.340592 4.269444 5.317104 4.656807 2.513510 6.025865 6.698977 6.354151 6.335007 3.461737 4.429569 3.745174 3.422256 2.820563 3.627188 3.371203 2.188227 2.536750 3.092105 2.943980 3.997830 2.597288 4.978360 5.120619 5.704857 5.488667 1.100276 1.779933 1.782470 0.000000 3.395234 3.541753 3.978142 4.305571 3.714241 4.691874 5.030717 3.594738 6.059325 6.770935 6.674212 5.821525 4.114049 4.982446 3.568746 4.640448 2.503825 3.820373 4.175875 2.935204 2.568146 3.914420 1.514176 2.171415 2.182151 4.407298 4.237017 5.475391 4.450406 3.578071 4.314167 4.323330 3.140809 0.000000 3.215521 3.583153 3.838578 4.652745 3.689659 5.175952 5.390962 2.998147 6.574360 7.243929 7.157061 6.497318 3.369551 4.355018 2.874895 3.717293 2.860100 4.219636 4.434261 2.768071 2.279049 3.812582 2.183464 3.090646 2.502924 5.095440 5.020375 6.110008 5.233819 3.051264 3.613070 3.943563 2.469077 1.099318 0.000000 3.108843 3.522951 4.215407 4.134863 3.068938 4.255889 5.086257 3.566252 6.031219 6.609224 6.791250 5.730927 3.924676 4.617401 3.257381 4.653676 3.405136 4.565223 4.805603 3.985675 3.654780 4.984305 2.139369 2.418534 2.468651 4.940040 4.533941 6.001020 5.019207 4.465407 5.225762 5.140228 3.846407 1.098518 1.772659 0.000000 4.490128 4.600868 4.989923 5.264970 4.732512 5.593341 5.897324 4.631811 6.825108 7.600471 7.383233 6.473624 5.022435 5.917267 4.358828 5.458443 2.805921 4.169851 4.760309 3.148808 2.529166 3.937732 2.170300 2.604625 3.136550 4.630092 4.591368 5.718078 4.407841 4.123341 4.730975 4.939056 3.898264 1.101095 1.785696 1.782285 0.000000 5.829394 4.736012 4.302063 5.007682 6.747047 5.943636 4.424858 5.966602 5.128889 6.187262 4.915159 5.161649 7.162176 8.026891 7.235214 7.367965 2.067741 1.099856 1.773821 2.522793 3.484277 2.190815 3.330099 3.628766 3.705821 2.151976 3.082289 2.423956 2.552262 3.264766 4.011872 2.932755 4.007227 4.571149 4.847880 5.436322 4.777315 0.000000 C11H22NO4(2) 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 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.927,-1.0345,-.0652;-.5489,-1.0331,-.5475;-.3663,-.5341,-1.5004;.4302,-2.0381,-.1409;-2.3901,-1.6752,.8534;.332,-2.848,.7553;1.5515,-1.9171,-.8798;-2.6619,-.1386,-.7563;2.6259,-2.782,-.5526;2.3459,-3.8343,-.7062;3.4509,-2.514,-1.2216;2.9348,-2.6485,.4945;-4.0017,.0476,-.3308;-4.5699,-.8912,-.3952;-4.0368,.4122,.7064;-4.4364,.795,-1.0033;1.1115,2.0045,.3645;2.2974,1.4901,-.3086;2.0051,.7559,-1.0868;.3919,3.045,-.3539;-.2742,3.5623,.3514;1.1339,3.7907,-.6778;.3766,1.0721,1.1137;1.0395,.4998,1.7795;-.0069,.1929,.3716;3.3166,.8448,.6192;2.9576,-.1043,1.0412;4.232,.6209,.0535;3.5768,1.5201,1.4479;-.4086,2.552,-1.5602;-.9038,3.4019,-2.052;.2441,2.0675,-2.3021;-1.1852,1.8311,-1.2636;-.8555,1.5577,1.8478;-1.6337,1.9228,1.1626;-1.2826,.7215,2.418;-.6056,2.3645,2.5542;2.7662,2.3374,-.83; 0.5033933 0.4474625 0.2867835 -19.30077 -19.29953 -19.24046 -19.24043 -14.47134 -10.42712 -10.42650 -10.34934 -10.34920 -10.34012 -10.33061 -10.33043 -10.31921 -10.30064 -10.29423 -10.29076 -1.20175 -1.19742 -1.10731 -1.10076 -1.05138 -0.89008 -0.86946 -0.86460 -0.83067 -0.81011 -0.78290 -0.74250 -0.72229 -0.67926 -0.65209 -0.64464 -0.60706 -0.60408 -0.59464 -0.58810 -0.57477 -0.57276 -0.55953 -0.55530 -0.54569 -0.53541 -0.51415 -0.51036 -0.50037 -0.49801 -0.49354 -0.48431 -0.47658 -0.47296 -0.46672 -0.45316 -0.44811 -0.44543 -0.43926 -0.43667 -0.42788 -0.41878 -0.39192 -0.38924 -0.37341 -0.35625 -0.34261 -0.27095 0.07534 0.12649 0.13301 0.14588 0.14856 0.15946 0.17270 0.18101 0.18894 0.19148 0.19755 0.20183 0.20948 0.21282 0.21661 0.21768 0.22263 0.22857 0.23138 0.24141 0.24773 0.25119 0.25298 0.26452 0.28213 0.28392 0.28893 0.29938 0.30827 0.31981 0.32409 0.34126 0.34372 0.35913 0.37889 0.39662 0.44068 0.46260 0.47125 0.48997 0.49435 0.50434 0.50752 0.52042 0.53427 0.54403 0.54618 0.55234 0.55871 0.56750 0.57578 0.58556 0.60419 0.61031 0.64303 0.64884 0.66522 0.67563 0.68159 0.68672 0.69232 0.70213 0.70646 0.71798 0.72413 0.72612 0.73174 0.73361 0.73908 0.74013 0.74766 0.75199 0.75559 0.76045 0.76384 0.76583 0.77171 0.77562 0.78102 0.78370 0.79160 0.79522 0.79956 0.80885 0.81197 0.82132 0.82822 0.82963 0.83763 0.85048 0.86160 0.86470 0.88717 0.90913 0.93020 0.95746 0.96456 0.98262 0.99029 1.02731 1.03618 1.04981 1.07174 1.07724 1.08934 1.11988 1.12300 1.13100 1.15136 1.17858 1.18920 1.20146 1.20505 1.22835 1.23604 1.26030 1.28184 1.29382 1.32049 1.33717 1.34456 1.35676 1.38654 1.40403 1.41325 1.42258 1.42925 1.45059 1.45497 1.47479 1.49287 1.51894 1.53276 1.54386 1.58220 1.60277 1.60593 1.61364 1.62650 1.63147 1.64293 1.65612 1.66612 1.67699 1.68694 1.71194 1.75686 1.76693 1.78231 1.79998 1.81162 1.81655 1.82419 1.82740 1.84018 1.84687 1.85414 1.85849 1.86754 1.87695 1.88527 1.88946 1.89340 1.90023 1.90658 1.92053 1.92235 1.92970 1.94018 1.94108 1.94606 1.96255 1.97274 1.98439 1.98594 1.99673 2.00304 2.01422 2.01690 2.03164 2.03583 2.03642 2.05115 2.05848 2.07129 2.08083 2.08683 2.09533 2.11478 2.13136 2.14496 2.17706 2.18480 2.22789 2.23389 2.24344 2.25932 2.27048 2.29957 2.31832 2.33002 2.34545 2.38517 2.40951 2.40985 2.43516 2.44046 2.45547 2.46120 2.46647 2.47952 2.48916 2.50456 2.50838 2.53142 2.56284 2.58738 2.59854 2.63094 2.63685 2.64648 2.66871 2.68951 2.72302 2.72682 2.74337 2.75262 2.75352 2.76554 2.78179 2.78728 2.80029 2.82027 2.82799 2.86200 2.89186 2.89721 2.91361 2.94600 2.96796 2.98118 2.98849 2.99544 3.00370 3.02047 3.03139 3.05348 3.05724 3.06346 3.07532 3.07999 3.08595 3.10874 3.12212 3.13822 3.16469 3.17282 3.24109 3.25387 3.28717 3.30026 3.32318 3.34239 3.34888 3.51828 3.55663 3.68650 3.71377 3.77846 3.81344 -19.30038 -19.29926 -19.23898 -19.23884 -14.46678 -10.42754 -10.42692 -10.34936 -10.34922 -10.33683 -10.33078 -10.33056 -10.31307 -10.30065 -10.29413 -10.29042 -1.20036 -1.19635 -1.10480 -1.09815 -1.04231 -0.87943 -0.86661 -0.86087 -0.82990 -0.80757 -0.77794 -0.73870 -0.72114 -0.67709 -0.64590 -0.64181 -0.60513 -0.59707 -0.58904 -0.58391 -0.57169 -0.57046 -0.55495 -0.55282 -0.54290 -0.52989 -0.51181 -0.50810 -0.49611 -0.49236 -0.48908 -0.48340 -0.47324 -0.47049 -0.46437 -0.45139 -0.44455 -0.44052 -0.43819 -0.43157 -0.42603 -0.41552 -0.38586 -0.38341 -0.37014 -0.35356 -0.29432 -0.05846 0.08529 0.12729 0.13427 0.14910 0.15730 0.16146 0.17308 0.18174 0.18972 0.19196 0.19844 0.20214 0.21106 0.21355 0.21727 0.21818 0.22330 0.22951 0.23338 0.24258 0.24870 0.25334 0.25608 0.26543 0.28337 0.28698 0.29222 0.30278 0.30966 0.32217 0.32598 0.34375 0.34824 0.36564 0.38337 0.39961 0.44807 0.46337 0.47350 0.49145 0.49550 0.50599 0.50935 0.52413 0.53709 0.54616 0.54812 0.55345 0.56060 0.56824 0.57711 0.58705 0.60618 0.61338 0.64398 0.65160 0.67043 0.67690 0.68329 0.68946 0.69380 0.70361 0.70899 0.72083 0.72490 0.72700 0.73241 0.73422 0.74078 0.74109 0.74946 0.75448 0.75729 0.76126 0.76486 0.76670 0.77301 0.77644 0.78198 0.78440 0.79238 0.79614 0.80205 0.81081 0.81362 0.82218 0.83010 0.83270 0.83892 0.85267 0.86342 0.86575 0.88963 0.91189 0.93358 0.95944 0.96559 0.98387 0.99251 1.02905 1.04015 1.05122 1.07469 1.08046 1.09405 1.12351 1.12504 1.13451 1.15474 1.18195 1.19129 1.20427 1.20749 1.23103 1.23833 1.26227 1.28536 1.29831 1.32309 1.33860 1.34606 1.35815 1.38815 1.40830 1.41633 1.42577 1.43209 1.45230 1.45835 1.47709 1.49705 1.52142 1.53523 1.54489 1.58573 1.60306 1.60614 1.61445 1.62713 1.63209 1.64367 1.65950 1.66741 1.67885 1.68911 1.71669 1.75958 1.76896 1.78475 1.80194 1.81247 1.81744 1.82472 1.82847 1.84101 1.84754 1.85493 1.85922 1.86870 1.87849 1.88696 1.89127 1.89463 1.90154 1.90770 1.92174 1.92314 1.93090 1.94095 1.94255 1.94718 1.96481 1.97435 1.98589 1.98715 1.99775 2.00512 2.01493 2.01789 2.03397 2.03676 2.03860 2.05363 2.06052 2.07388 2.08298 2.08897 2.09751 2.11707 2.13326 2.14759 2.18252 2.18832 2.23016 2.23876 2.25247 2.26353 2.27389 2.30174 2.32406 2.33369 2.34738 2.38645 2.40975 2.41023 2.43769 2.44445 2.45898 2.46421 2.46905 2.48265 2.49080 2.50592 2.51003 2.53352 2.56568 2.59018 2.60197 2.63178 2.63861 2.64813 2.67220 2.69365 2.72752 2.73120 2.74707 2.75376 2.75408 2.76990 2.78565 2.79096 2.80553 2.82323 2.83078 2.86668 2.89275 2.89801 2.91744 2.94776 2.96970 2.98234 2.99003 2.99755 3.00682 3.02154 3.03414 3.05481 3.05835 3.06472 3.07788 3.08150 3.08742 3.11131 3.12321 3.14136 3.16702 3.17784 3.24715 3.25501 3.29061 3.30486 3.32703 3.34552 3.35224 3.51918 3.55769 3.68737 3.71491 3.77978 3.81538 2-A. 2.9604 6.7341 -2.4955 7.7678 -83.3785 -102.6216 -100.0852 -10.2416 1.8143 7.3849 11.9832 -7.2598 -4.7234 -10.2416 1.8143 7.3849 -14.1901 31.2321 2.2535 23.8133 -0.5404 -17.4039 2.5910 6.4911 -30.7390 -8.8617 -2248.6956 -2189.8537 -610.2269 -87.8281 16.1636 -72.1279 48.5416 -4.2103 4.8063 -753.2932 -537.9608 -478.2279 21.3812 -5.4092 -12.6852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9273,1.0353,-.0661;.55,1.0358,-.5507;.3671,.5358,-1.5029;-.4303,2.0389,-.1423;2.3896,1.6752,.8534;-.3325,2.8475,.7551;-1.5514,1.918,-.8812;2.6622,.139,-.7567;-2.6267,2.7813,-.5525;-2.3476,3.8341,-.7044;-3.4514,2.5136,-1.2219;-2.9353,2.6458,.4944;4.0014,-.0485,-.3298;4.5703,.89,-.393;4.035,-.4135,.7073;4.4363,-.7958,-1.0021;-1.1118,-2.0052,.3654;-2.297,-1.4901,-.308;-2.0042,-.7558,-1.086;-.3921,-3.045,-.3536;.2743,-3.5626,.3512;-1.1339,-3.7908,-.6779;-.3758,-1.0716,1.1132;-1.0385,-.4997,1.7797;.0065,-.1949,.3715;-3.3164,-.8445,.6195;-2.9569,.1042,1.0422;-4.2314,-.6198,.0536;-3.5772,-1.52,1.4479;.4082,-2.5515,-1.5599;.9033,-3.4012,-2.0522;-.2446,-2.0668,-2.3016;1.1848,-1.8307,-1.2633;.8561,-1.5576,1.8475;1.634,-1.9236,1.1624;1.2838,-.7214,2.4172;.6057,-2.3639,2.5543;-2.7662,-2.337,-.8299; 0.000000 1.460128 0.000000 2.178991 1.090908 0.000000 2.563450 1.460782 2.178628 0.000000 1.211892 2.400941 3.307657 3.012488 0.000000 3.010887 2.401298 3.306366 1.211900 2.965410 0.000000 3.680345 2.302851 2.444890 1.348185 4.312652 2.242175 0.000000 1.349136 2.303927 2.445708 3.681063 2.241999 4.311565 4.575389 0.000000 4.901432 3.624607 3.861120 2.354500 5.325666 2.641495 1.417618 5.915672 0.000000 5.149387 4.031172 4.345848 2.686096 5.434046 2.676633 2.082502 6.225336 1.099654 0.000000 5.696671 4.318029 4.309505 3.243190 6.255145 3.707786 2.020135 6.575024 1.095416 1.797165 0.000000 5.152967 3.978844 4.398512 2.654959 5.424508 2.623603 2.082593 6.259443 1.099805 1.787280 1.797020 0.000000 2.354912 3.624453 3.863340 4.902197 2.639819 5.324089 5.916415 1.418061 7.210271 7.451487 7.931204 7.487017 0.000000 2.667039 4.026055 4.361625 5.136951 2.631648 5.402533 6.226533 2.082581 7.443015 7.524796 8.226216 7.759122 1.099231 0.000000 2.671986 3.978519 4.386305 5.164746 2.662952 5.450815 6.258353 2.081663 7.494785 7.795719 8.266571 7.615092 1.099974 1.787831 0.000000 3.244006 4.319930 4.310664 5.697174 3.706415 6.253197 6.575021 2.020266 7.929857 8.218634 8.556618 8.271861 1.095310 1.797416 1.797061 0.000000 4.320596 3.584470 3.483466 4.132453 5.103284 4.930336 4.139917 4.483272 5.103749 6.063770 5.330369 4.997343 5.518792 6.422134 5.398203 5.840745 0.000000 4.927612 3.813672 3.553779 3.995743 5.773415 4.878975 3.535445 5.239150 4.291053 5.339129 4.265785 4.261042 6.461324 7.268553 6.502694 6.804493 1.457290 0.000000 4.439068 3.165456 2.732235 3.343416 5.382993 4.378178 2.719589 4.762784 3.630886 4.618526 3.577961 3.864633 6.094206 6.812689 6.309176 6.441145 2.112861 1.109125 0.000000 4.702315 4.192782 3.836598 5.088483 5.610311 5.996267 5.123857 4.430473 6.243336 7.160287 6.404027 6.290661 5.318169 6.333353 5.258371 5.365910 1.454761 2.459424 2.894110 0.000000 4.903830 4.694105 4.499240 5.667180 5.671101 6.451445 5.906696 4.542151 7.034049 7.918352 7.299036 6.990441 5.167603 6.231768 4.918022 5.177723 2.084964 3.367777 3.890445 1.099473 0.000000 5.747792 5.113497 4.653328 5.896437 6.681126 6.838389 5.727691 5.464422 6.740728 7.720987 6.738901 6.785965 6.363789 7.384374 6.327975 6.332645 2.068198 2.604464 3.183637 1.100717 1.759017 0.000000 3.336844 2.840186 3.159032 3.354763 3.906414 3.935694 3.781186 3.767140 4.762974 5.590854 5.269294 4.555533 4.721108 5.529972 4.478106 5.263731 1.404434 2.426126 2.754633 2.458928 2.684841 3.343166 0.000000 3.815669 3.211143 3.717953 3.241655 4.164101 3.570990 3.631652 4.531635 4.327437 5.163953 4.889965 3.891550 5.482089 6.173324 5.186279 6.148070 2.066918 2.631283 3.034938 3.383464 3.625666 4.108585 1.100190 0.000000 2.322618 1.631034 2.043788 2.333355 3.067359 3.085195 2.908694 2.904606 4.079844 4.788766 4.672450 4.091301 4.058596 4.752848 4.048405 4.676604 2.127888 2.728634 2.545950 2.967825 3.378405 3.915659 1.210355 1.779883 0.000000 5.612538 4.455730 4.469672 4.150218 6.241950 4.749038 3.605432 6.213226 3.872508 4.957908 3.832241 3.513308 7.421887 8.138382 7.364549 7.920579 2.504343 1.521885 2.153743 3.786891 4.511417 3.889348 2.990337 2.579523 3.394859 0.000000 5.094236 3.962715 4.208640 3.395565 5.575726 3.807318 2.994127 5.900091 3.133520 4.163361 3.342974 2.600019 7.093889 7.702981 7.019061 7.723227 2.883060 2.190961 2.485279 4.294696 4.935983 4.631787 2.837190 2.142236 3.053053 1.099104 0.000000 6.378427 5.095867 4.990453 4.642867 7.053003 5.264647 3.807519 6.982402 3.809274 4.894964 3.471832 3.540986 8.261510 8.941430 8.294830 8.733523 3.427600 2.151731 2.505544 4.559362 5.389823 4.492766 4.023999 3.631681 4.271025 1.099138 1.768048 0.000000 6.254763 5.249752 5.337701 5.009774 6.794525 5.484845 4.620476 6.822182 4.838052 5.900056 4.838754 4.321485 7.922150 8.693602 7.727796 8.410877 2.735913 2.173274 3.078838 3.964353 4.495450 3.955405 3.249910 2.756165 3.969582 1.100233 1.785371 1.783950 0.000000 4.171834 3.729236 3.088096 4.876945 5.254981 5.920928 4.927166 3.600578 6.218066 7.007331 6.377013 6.512363 4.548551 5.525226 4.781765 4.429320 2.513141 3.164200 3.044486 1.529418 2.166240 2.166122 3.154391 4.178009 3.073285 4.640705 5.014755 5.278349 5.098469 0.000000 4.967445 4.697475 4.011150 5.917871 6.034995 6.960952 5.974173 4.159895 7.275559 8.045832 7.391784 7.601728 4.879087 5.883315 5.133114 4.513578 3.443047 4.115449 4.047907 2.165644 2.489565 2.488157 4.133134 5.183889 4.118100 5.610753 6.063391 6.207755 5.988718 1.099773 0.000000 4.397468 3.650081 2.790285 4.642639 5.558382 5.788080 4.427603 3.962531 5.677833 6.464873 5.694690 6.104563 5.098077 5.963924 5.486581 5.021437 2.805166 2.918783 2.508483 2.184764 3.089360 2.529759 3.559274 4.443327 3.272971 4.411641 4.821906 4.851318 5.046178 1.100572 1.777841 0.000000 3.193511 3.021198 2.515227 4.340407 4.268867 5.316209 4.656769 2.513737 6.025236 6.699318 6.353696 6.332755 3.461343 4.429535 3.743743 3.422156 2.820970 3.626557 3.369986 2.188336 2.536769 3.092151 2.942716 3.996811 2.595528 4.977787 5.119883 5.704055 5.488543 1.100291 1.779896 1.782449 0.000000 3.396020 3.545533 3.980771 4.306841 3.713644 4.691623 5.032078 3.594748 6.059380 6.771024 6.674616 5.820160 4.112290 4.980574 3.565766 4.638802 2.503909 3.820108 4.174922 2.935227 2.568531 3.914694 1.514281 2.170968 2.181181 4.407485 4.236661 5.475445 4.451425 3.577537 4.313754 4.322724 3.140029 0.000000 3.217236 3.587198 3.841557 4.654575 3.690245 5.176567 5.392708 2.999054 6.575026 7.245004 7.157899 6.496503 3.368549 4.354002 2.872692 3.716145 2.860354 4.219435 4.433536 2.767922 2.278869 3.812439 2.183551 3.090440 2.502592 5.095661 5.020303 6.110083 5.234640 3.050880 3.612578 3.943260 2.468712 1.099320 0.000000 3.109156 3.526228 4.217519 4.136172 3.067861 4.255816 5.087640 3.565564 6.031573 6.609398 6.791922 5.730278 3.922162 4.614591 3.253806 4.651317 3.405428 4.565116 4.804668 3.985669 3.655107 4.984589 2.139500 2.418368 2.468532 4.940512 4.533892 6.001250 5.020657 4.464629 5.225033 5.139353 3.845271 1.098523 1.772664 0.000000 4.490907 4.604555 4.992575 5.265866 4.731812 5.592512 5.898337 4.632093 6.824487 7.599762 7.383048 6.471384 5.020956 5.915479 4.356143 5.457168 2.805270 4.169214 4.759155 3.148919 2.529873 3.938154 2.170288 2.603541 3.135027 4.629714 4.590226 5.717769 4.408248 4.123194 4.731177 4.938724 3.897920 1.101073 1.785705 1.782307 0.000000 5.829646 4.738177 4.303876 5.007794 6.746336 5.942595 4.425325 5.966790 5.127756 6.186570 4.914446 5.158548 7.161505 8.026684 7.233193 7.367494 2.067769 1.099870 1.773826 2.522722 3.484457 2.191104 3.330230 3.629147 3.703982 2.151968 3.082315 2.424098 2.552170 3.264286 4.011456 2.932090 4.006803 4.571268 4.847870 5.436533 4.777289 0.000000 C11H22NO4(2) 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 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.927,-1.0358,-.0657;-.5495,-1.036,-.5502;-.3669,-.5362,-1.5025;.431,-2.0386,-.1414;-2.389,-1.6756,.854;.3335,-2.847,.7563;1.5521,-1.9175,-.8804;-2.6621,-.14,-.7565;2.6277,-2.7804,-.5513;2.3491,-3.8333,-.7029;3.4524,-2.5126,-1.2207;2.9362,-2.6444,.4955;-4.0014,.0471,-.3297;-4.5699,-.8916,-.3927;-4.0352,.4124,.7073;-4.4365,.7941,-1.0023;1.1111,2.0059,.3651;2.2965,1.4909,-.3082;2.004,.7563,-1.086;.3911,3.0452,-.3544;-.2756,3.5628,.3503;1.1326,3.7912,-.6788;.3754,1.0723,1.1131;1.0382,.5008,1.7798;-.0066,.1952,.3716;3.3161,.8461,.6196;2.9569,-.1027,1.0425;4.2312,.6215,.0537;3.5766,1.5219,1.4477;-.4091,2.551,-1.5605;-.9045,3.4004,-2.0531;.244,2.0663,-2.302;-1.1854,1.8301,-1.2637;-.8567,1.5581,1.8472;-1.6347,1.9236,1.162;-1.2842,.7219,2.4171;-.6066,2.3647,2.5537;2.7654,2.3379,-.8303; 0.5033340 0.4474479 0.2867738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9273,1.0353,-.0661;.55,1.0358,-.5507;.3671,.5358,-1.5029;-.4303,2.0389,-.1423;2.3896,1.6752,.8534;-.3325,2.8475,.7551;-1.5514,1.918,-.8812;2.6622,.139,-.7567;-2.6267,2.7813,-.5525;-2.3476,3.8341,-.7044;-3.4514,2.5136,-1.2219;-2.9353,2.6458,.4944;4.0014,-.0485,-.3298;4.5703,.89,-.393;4.035,-.4135,.7073;4.4363,-.7958,-1.0021;-1.1118,-2.0052,.3654;-2.297,-1.4901,-.308;-2.0042,-.7558,-1.086;-.3921,-3.045,-.3536;.2743,-3.5626,.3512;-1.1339,-3.7908,-.6779;-.3758,-1.0716,1.1132;-1.0385,-.4997,1.7797;.0065,-.1949,.3715;-3.3164,-.8445,.6195;-2.9569,.1042,1.0422;-4.2314,-.6198,.0536;-3.5772,-1.52,1.4479;.4082,-2.5515,-1.5599;.9033,-3.4012,-2.0522;-.2446,-2.0668,-2.3016;1.1848,-1.8307,-1.2633;.8561,-1.5576,1.8475;1.634,-1.9236,1.1624;1.2838,-.7214,2.4172;.6057,-2.3639,2.5543;-2.7662,-2.337,-.8299; 0.000000 1.460128 0.000000 2.178991 1.090908 0.000000 2.563450 1.460782 2.178628 0.000000 1.211892 2.400941 3.307657 3.012488 0.000000 3.010887 2.401298 3.306366 1.211900 2.965410 0.000000 3.680345 2.302851 2.444890 1.348185 4.312652 2.242175 0.000000 1.349136 2.303927 2.445708 3.681063 2.241999 4.311565 4.575389 0.000000 4.901432 3.624607 3.861120 2.354500 5.325666 2.641495 1.417618 5.915672 0.000000 5.149387 4.031172 4.345848 2.686096 5.434046 2.676633 2.082502 6.225336 1.099654 0.000000 5.696671 4.318029 4.309505 3.243190 6.255145 3.707786 2.020135 6.575024 1.095416 1.797165 0.000000 5.152967 3.978844 4.398512 2.654959 5.424508 2.623603 2.082593 6.259443 1.099805 1.787280 1.797020 0.000000 2.354912 3.624453 3.863340 4.902197 2.639819 5.324089 5.916415 1.418061 7.210271 7.451487 7.931204 7.487017 0.000000 2.667039 4.026055 4.361625 5.136951 2.631648 5.402533 6.226533 2.082581 7.443015 7.524796 8.226216 7.759122 1.099231 0.000000 2.671986 3.978519 4.386305 5.164746 2.662952 5.450815 6.258353 2.081663 7.494785 7.795719 8.266571 7.615092 1.099974 1.787831 0.000000 3.244006 4.319930 4.310664 5.697174 3.706415 6.253197 6.575021 2.020266 7.929857 8.218634 8.556618 8.271861 1.095310 1.797416 1.797061 0.000000 4.320596 3.584470 3.483466 4.132453 5.103284 4.930336 4.139917 4.483272 5.103749 6.063770 5.330369 4.997343 5.518792 6.422134 5.398203 5.840745 0.000000 4.927612 3.813672 3.553779 3.995743 5.773415 4.878975 3.535445 5.239150 4.291053 5.339129 4.265785 4.261042 6.461324 7.268553 6.502694 6.804493 1.457290 0.000000 4.439068 3.165456 2.732235 3.343416 5.382993 4.378178 2.719589 4.762784 3.630886 4.618526 3.577961 3.864633 6.094206 6.812689 6.309176 6.441145 2.112861 1.109125 0.000000 4.702315 4.192782 3.836598 5.088483 5.610311 5.996267 5.123857 4.430473 6.243336 7.160287 6.404027 6.290661 5.318169 6.333353 5.258371 5.365910 1.454761 2.459424 2.894110 0.000000 4.903830 4.694105 4.499240 5.667180 5.671101 6.451445 5.906696 4.542151 7.034049 7.918352 7.299036 6.990441 5.167603 6.231768 4.918022 5.177723 2.084964 3.367777 3.890445 1.099473 0.000000 5.747792 5.113497 4.653328 5.896437 6.681126 6.838389 5.727691 5.464422 6.740728 7.720987 6.738901 6.785965 6.363789 7.384374 6.327975 6.332645 2.068198 2.604464 3.183637 1.100717 1.759017 0.000000 3.336844 2.840186 3.159032 3.354763 3.906414 3.935694 3.781186 3.767140 4.762974 5.590854 5.269294 4.555533 4.721108 5.529972 4.478106 5.263731 1.404434 2.426126 2.754633 2.458928 2.684841 3.343166 0.000000 3.815669 3.211143 3.717953 3.241655 4.164101 3.570990 3.631652 4.531635 4.327437 5.163953 4.889965 3.891550 5.482089 6.173324 5.186279 6.148070 2.066918 2.631283 3.034938 3.383464 3.625666 4.108585 1.100190 0.000000 2.322618 1.631034 2.043788 2.333355 3.067359 3.085195 2.908694 2.904606 4.079844 4.788766 4.672450 4.091301 4.058596 4.752848 4.048405 4.676604 2.127888 2.728634 2.545950 2.967825 3.378405 3.915659 1.210355 1.779883 0.000000 5.612538 4.455730 4.469672 4.150218 6.241950 4.749038 3.605432 6.213226 3.872508 4.957908 3.832241 3.513308 7.421887 8.138382 7.364549 7.920579 2.504343 1.521885 2.153743 3.786891 4.511417 3.889348 2.990337 2.579523 3.394859 0.000000 5.094236 3.962715 4.208640 3.395565 5.575726 3.807318 2.994127 5.900091 3.133520 4.163361 3.342974 2.600019 7.093889 7.702981 7.019061 7.723227 2.883060 2.190961 2.485279 4.294696 4.935983 4.631787 2.837190 2.142236 3.053053 1.099104 0.000000 6.378427 5.095867 4.990453 4.642867 7.053003 5.264647 3.807519 6.982402 3.809274 4.894964 3.471832 3.540986 8.261510 8.941430 8.294830 8.733523 3.427600 2.151731 2.505544 4.559362 5.389823 4.492766 4.023999 3.631681 4.271025 1.099138 1.768048 0.000000 6.254763 5.249752 5.337701 5.009774 6.794525 5.484845 4.620476 6.822182 4.838052 5.900056 4.838754 4.321485 7.922150 8.693602 7.727796 8.410877 2.735913 2.173274 3.078838 3.964353 4.495450 3.955405 3.249910 2.756165 3.969582 1.100233 1.785371 1.783950 0.000000 4.171834 3.729236 3.088096 4.876945 5.254981 5.920928 4.927166 3.600578 6.218066 7.007331 6.377013 6.512363 4.548551 5.525226 4.781765 4.429320 2.513141 3.164200 3.044486 1.529418 2.166240 2.166122 3.154391 4.178009 3.073285 4.640705 5.014755 5.278349 5.098469 0.000000 4.967445 4.697475 4.011150 5.917871 6.034995 6.960952 5.974173 4.159895 7.275559 8.045832 7.391784 7.601728 4.879087 5.883315 5.133114 4.513578 3.443047 4.115449 4.047907 2.165644 2.489565 2.488157 4.133134 5.183889 4.118100 5.610753 6.063391 6.207755 5.988718 1.099773 0.000000 4.397468 3.650081 2.790285 4.642639 5.558382 5.788080 4.427603 3.962531 5.677833 6.464873 5.694690 6.104563 5.098077 5.963924 5.486581 5.021437 2.805166 2.918783 2.508483 2.184764 3.089360 2.529759 3.559274 4.443327 3.272971 4.411641 4.821906 4.851318 5.046178 1.100572 1.777841 0.000000 3.193511 3.021198 2.515227 4.340407 4.268867 5.316209 4.656769 2.513737 6.025236 6.699318 6.353696 6.332755 3.461343 4.429535 3.743743 3.422156 2.820970 3.626557 3.369986 2.188336 2.536769 3.092151 2.942716 3.996811 2.595528 4.977787 5.119883 5.704055 5.488543 1.100291 1.779896 1.782449 0.000000 3.396020 3.545533 3.980771 4.306841 3.713644 4.691623 5.032078 3.594748 6.059380 6.771024 6.674616 5.820160 4.112290 4.980574 3.565766 4.638802 2.503909 3.820108 4.174922 2.935227 2.568531 3.914694 1.514281 2.170968 2.181181 4.407485 4.236661 5.475445 4.451425 3.577537 4.313754 4.322724 3.140029 0.000000 3.217236 3.587198 3.841557 4.654575 3.690245 5.176567 5.392708 2.999054 6.575026 7.245004 7.157899 6.496503 3.368549 4.354002 2.872692 3.716145 2.860354 4.219435 4.433536 2.767922 2.278869 3.812439 2.183551 3.090440 2.502592 5.095661 5.020303 6.110083 5.234640 3.050880 3.612578 3.943260 2.468712 1.099320 0.000000 3.109156 3.526228 4.217519 4.136172 3.067861 4.255816 5.087640 3.565564 6.031573 6.609398 6.791922 5.730278 3.922162 4.614591 3.253806 4.651317 3.405428 4.565116 4.804668 3.985669 3.655107 4.984589 2.139500 2.418368 2.468532 4.940512 4.533892 6.001250 5.020657 4.464629 5.225033 5.139353 3.845271 1.098523 1.772664 0.000000 4.490907 4.604555 4.992575 5.265866 4.731812 5.592512 5.898337 4.632093 6.824487 7.599762 7.383048 6.471384 5.020956 5.915479 4.356143 5.457168 2.805270 4.169214 4.759155 3.148919 2.529873 3.938154 2.170288 2.603541 3.135027 4.629714 4.590226 5.717769 4.408248 4.123194 4.731177 4.938724 3.897920 1.101073 1.785705 1.782307 0.000000 5.829646 4.738177 4.303876 5.007794 6.746336 5.942595 4.425325 5.966790 5.127756 6.186570 4.914446 5.158548 7.161505 8.026684 7.233193 7.367494 2.067769 1.099870 1.773826 2.522722 3.484457 2.191104 3.330230 3.629147 3.703982 2.151968 3.082315 2.424098 2.552170 3.264286 4.011456 2.932090 4.006803 4.571268 4.847870 5.436533 4.777289 0.000000 C11H22NO4(2) 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 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.927,-1.0358,-.0657;-.5495,-1.036,-.5502;-.3669,-.5362,-1.5025;.431,-2.0386,-.1414;-2.389,-1.6756,.854;.3335,-2.847,.7563;1.5521,-1.9175,-.8804;-2.6621,-.14,-.7565;2.6277,-2.7804,-.5513;2.3491,-3.8333,-.7029;3.4524,-2.5126,-1.2207;2.9362,-2.6444,.4955;-4.0014,.0471,-.3297;-4.5699,-.8916,-.3927;-4.0352,.4124,.7073;-4.4365,.7941,-1.0023;1.1111,2.0059,.3651;2.2965,1.4909,-.3082;2.004,.7563,-1.086;.3911,3.0452,-.3544;-.2756,3.5628,.3503;1.1326,3.7912,-.6788;.3754,1.0723,1.1131;1.0382,.5008,1.7798;-.0066,.1952,.3716;3.3161,.8461,.6196;2.9569,-.1027,1.0425;4.2312,.6215,.0537;3.5766,1.5219,1.4477;-.4091,2.551,-1.5605;-.9045,3.4004,-2.0531;.244,2.0663,-2.302;-1.1854,1.8301,-1.2637;-.8567,1.5581,1.8472;-1.6347,1.9236,1.162;-1.2842,.7219,2.4171;-.6066,2.3647,2.5537;2.7654,2.3379,-.8303; 0.5033340 0.4474479 0.2867738 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= 350 350 350 350 350 MxSgAt= 38 MxSgA2= 38. 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= 350 350 350 350 350 MxSgAt= 38 MxSgA2= 38. 1 0.7573 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. 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. 11486 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 2.34D-01 1.25D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 6.33D-02 4.92D-02. 111 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 2.24D-03 8.61D-03. 111 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 4.38D-05 1.58D-03. 111 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 6.17D-07 1.13D-04. 111 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 5.62D-09 7.02D-06. 111 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 5.50D-11 6.43D-07. 53 vectors produced by pass 7 Test12= 3.44D-14 1.00D-09 XBig12= 4.12D-13 4.72D-08. 6 vectors produced by pass 8 Test12= 3.44D-14 1.00D-09 XBig12= 3.17D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 836 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 161.301 18.868 188.003 -3.025 -5.134 145.193 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 -0.02770 0.14057 -0.00680 -0.02771 0.02159 0.02326 -0.00013 0.00127 -0.00103 0.00054 0.00001 0.00057 -0.00118 0.00052 0.00057 0.00001 0.08498 -0.00596 0.00641 -0.00859 0.00142 0.00157 0.05511 0.00458 0.01456 0.00491 -0.00010 -0.00025 0.00006 0.01759 0.00032 -0.00028 -0.00030 -0.00029 0.00140 0.00005 0.00616 0.00052 -31.14401 158.02430 -30.40555 -31.14664 -13.08822 -14.09783 0.07855 -0.76965 -1.15584 2.42663 0.02249 2.56020 -1.32803 2.34043 2.56146 0.02662 27.45742 -6.70352 28.64135 -9.65282 6.32708 7.01397 61.95731 20.48237 65.09298 5.51628 -0.46862 -1.09581 0.27655 19.77602 1.42775 -1.24084 -1.35054 -0.32106 6.25928 0.21072 27.52231 2.30328 -11.11296 56.38700 -10.84946 -11.11390 -4.67020 -5.03046 0.02803 -0.27463 -0.41243 0.86588 0.00803 0.91354 -0.47387 0.83513 0.91399 0.00950 9.79749 -2.39198 10.21995 -3.44437 2.25766 2.50276 22.10791 7.30862 23.22680 1.96835 -0.16721 -0.39101 0.09868 7.05657 0.50946 -0.44276 -0.48191 -0.11456 2.23347 0.07519 9.82065 0.82187 -10.38852 52.71123 -10.14220 -10.38940 -4.36576 -4.70253 0.02620 -0.25673 -0.38555 0.80944 0.00750 0.85399 -0.44298 0.78069 0.85441 0.00888 9.15881 -2.23605 9.55373 -3.21983 2.11049 2.33961 20.66673 6.83218 21.71268 1.84003 -0.15631 -0.36552 0.09225 6.59657 0.47624 -0.41390 -0.45049 -0.10710 2.08787 0.07029 9.18046 0.76829 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 0.006978 -0.173684 -0.028492 -0.002373 -0.104036 -0.079523 -0.012602 -0.018665 0.001433 0.000538 0.001417 0.001774 0.002375 0.002782 0.002314 0.001857 -0.108926 0.003126 0.001417 -0.001639 -0.000081 -0.004209 -0.094288 -0.004293 -0.041135 0.005554 0.003468 0.003148 0.004047 -0.002056 -0.001380 -0.002880 -0.000421 0.001019 0.004726 0.000987 -0.000693 0.003302 -0.004788 0.163236 -0.004119 0.004122 0.071101 0.033264 0.001767 0.021811 -0.000091 0.000839 -0.000352 -0.000298 -0.000837 -0.001293 -0.000900 -0.000680 0.034845 -0.002623 -0.001464 0.001370 0.004555 0.004956 0.054585 0.004225 0.037866 -0.002641 -0.000542 -0.001340 -0.002105 -0.008905 0.001412 -0.000976 0.001489 -0.002767 -0.000311 -0.003215 -0.000287 -0.003089 -0.002190 0.010448 0.032611 -0.001749 0.032935 0.046259 0.010835 -0.003146 -0.001342 -0.001378 -0.001065 -0.001476 -0.001538 -0.001488 -0.001415 -0.001177 0.074081 -0.000503 0.000048 0.000268 -0.004474 -0.000747 0.039702 0.000068 0.003269 -0.002913 -0.002926 -0.001808 -0.001941 0.010961 -0.000032 0.003856 -0.001068 0.001749 -0.004415 0.002228 0.000980 -0.000213 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 0.002806 0.189486 0.012046 -0.006534 0.063318 0.093756 0.010959 0.020653 -0.001286 -0.001939 -0.001266 -0.001683 -0.000757 0.000022 -0.001173 -0.001073 0.241316 -0.003224 0.001096 -0.003139 -0.004763 0.000551 0.120512 -0.010931 0.038646 -0.004597 -0.002037 -0.000740 -0.000172 0.003096 -0.001527 -0.000014 -0.000317 -0.008160 -0.004299 0.001313 -0.000766 0.002555 -0.006228 0.149807 -0.003733 0.004122 0.053461 0.098290 0.017860 0.019492 -0.000252 -0.000651 -0.000846 0.000465 0.000726 0.000441 -0.000777 0.000768 0.257837 -0.007752 -0.004585 0.006988 0.000498 0.000025 0.113762 0.016024 0.030298 0.003877 0.001507 -0.000441 0.002470 0.016859 0.001979 0.000318 0.003707 -0.011606 -0.001486 -0.005964 -0.002917 -0.005440 0.000412 0.332974 -0.013436 -0.003919 0.173216 0.168675 0.035763 0.046586 0.001025 0.000466 0.000495 -0.000254 0.000386 -0.000153 0.000310 -0.000201 0.343284 0.005782 0.002625 -0.005450 -0.000871 -0.005244 0.207160 -0.007625 0.075557 -0.002850 -0.000430 0.000233 0.000100 0.002724 -0.002344 -0.001297 -0.002874 0.009427 0.001930 0.001318 0.004439 -0.001011 -0.4115 0.6783 -0.6087 0.2007 0.719 0.6654 0.889 0.1517 -0.432 -0.0069 -0.0036 0.0105 -0.921 -0.486 1.407 -0.328 -0.173 0.502 -0.307 -0.162 0.469 1 C 13 0.9235 -0.3811 -0.0425 -0.1925 -0.5567 0.8081 0.3317 0.7381 0.5875 -0.2588 -0.2546 0.5134 -34.726 -34.166 68.892 -12.391 -12.191 24.582 -11.583 -11.397 22.98 2 C 13 0.9204 -0.39 -0.0273 0.3743 0.8587 0.35 -0.1131 -0.3324 0.9363 -0.0335 -0.0043 0.0378 -17.867 -2.318 20.185 -6.375 -0.827 7.203 -5.96 -0.773 6.733 3 H 1 0.8467 0.3568 -0.3947 0.1528 0.5475 0.8228 -0.5096 0.7569 -0.409 -0.007 -0.0036 0.0106 -0.946 -0.482 1.428 -0.337 -0.172 0.509 -0.315 -0.161 0.476 4 C 13 0.7797 -0.5362 0.3233 -0.5823 -0.4309 0.6894 0.2304 0.7258 0.6482 -0.1254 -0.1205 0.2459 9.075 8.718 -17.792 3.238 3.111 -6.349 3.027 2.908 -5.935 5 O 17 0.9225 -0.1665 -0.3481 -0.1126 0.7467 -0.6556 0.3691 0.644 0.6701 -0.1335 -0.129 0.2625 9.662 9.332 -18.995 3.448 3.33 -6.778 3.223 3.113 -6.336 6 O 17 -0.2778 -0.6665 0.6918 0.9067 -0.4198 -0.0403 0.3173 0.6161 0.7209 -0.0308 -0.0185 0.0493 2.228 1.336 -3.564 0.795 0.477 -1.272 0.743 0.446 -1.189 7 O 17 -0.2219 -0.5411 0.8112 0.9232 -0.3843 -0.0038 0.3138 0.748 0.5848 -0.0396 -0.0273 0.0669 2.862 1.979 -4.841 1.021 0.706 -1.727 0.955 0.66 -1.615 8 O 17 -0.1452 -0.5469 0.8245 0.5465 0.6503 0.5277 0.8248 -0.5272 -0.2044 -0.002 -3.0E-4 0.0023 -0.265 -0.046 0.311 -0.095 -0.016 0.111 -0.089 -0.015 0.104 9 C 13 0.4203 0.1636 0.8925 0.6088 0.6785 -0.4111 -0.6728 0.7161 0.1856 -0.0016 -0.0012 0.0028 -0.853 -0.631 1.484 -0.304 -0.225 0.53 -0.285 -0.211 0.495 10 H 1 0.1784 -0.2464 0.9526 0.4943 0.8596 0.1298 0.8508 -0.4477 -0.2751 -0.0014 -0.001 0.0024 -0.721 -0.537 1.257 -0.257 -0.191 0.449 -0.24 -0.179 0.419 11 H 1 -0.1158 0.0458 0.9922 0.4858 0.8739 0.0164 0.8664 -0.4839 0.1235 -0.0015 -0.0012 0.0028 -0.823 -0.661 1.483 -0.294 -0.236 0.529 -0.274 -0.22 0.495 12 H 1 -0.2254 -0.4579 0.86 0.0982 0.8675 0.4876 0.9693 -0.1944 0.1505 -0.0019 -7.0E-4 0.0026 -0.26 -0.095 0.354 -0.093 -0.034 0.126 -0.087 -0.032 0.118 13 C 13 -0.0919 0.4392 0.8937 0.0433 0.8984 -0.437 0.9948 0.0014 0.1016 -0.0016 -0.0012 0.0028 -0.858 -0.65 1.508 -0.306 -0.232 0.538 -0.286 -0.217 0.503 14 H 1 0.126 -0.2215 0.967 0.339 0.9257 0.1679 0.9323 -0.3066 -0.1917 -0.0016 -0.0013 0.0029 -0.847 -0.679 1.526 -0.302 -0.242 0.544 -0.282 -0.227 0.509 15 H 1 -0.2771 -0.1544 0.9483 0.2813 0.9307 0.2337 0.9187 -0.3315 0.2145 -0.0014 -0.0011 0.0024 -0.73 -0.563 1.293 -0.261 -0.201 0.461 -0.244 -0.188 0.431 16 H 1 0.7009 0.2016 -0.6842 -0.5481 0.7661 -0.3357 0.4564 0.6103 0.6474 -0.2912 -0.2883 0.5795 -11.231 -11.118 22.349 -4.008 -3.967 7.975 -3.746 -3.708 7.455 17 N 14 0.3501 -0.558 0.7524 0.6389 0.7296 0.2438 0.685 -0.3954 -0.6119 -0.0084 -0.0035 0.0119 -1.127 -0.472 1.598 -0.402 -0.168 0.57 -0.376 -0.157 0.533 18 C 13 0.5128 -0.5466 0.662 0.4634 0.8253 0.3225 0.7227 -0.1414 -0.6765 -0.0057 2.0E-4 0.0055 -3.026 0.094 2.932 -1.08 0.034 1.046 -1.009 0.031 0.978 19 H 1 -0.6882 0.1791 0.703 0.5103 0.8083 0.2936 0.5157 -0.5608 0.6477 -0.008 -0.0026 0.0106 -1.068 -0.348 1.416 -0.381 -0.124 0.505 -0.356 -0.116 0.472 20 C 13 -0.0214 0.084 0.9962 0.8488 0.528 -0.0263 -0.5282 0.8451 -0.0826 -0.0046 -0.0031 0.0076 -2.432 -1.632 4.064 -0.868 -0.582 1.45 -0.811 -0.545 1.356 21 H 1 0.869 -0.2799 -0.408 0.4934 0.4278 0.7574 0.0375 0.8594 -0.5099 -0.0044 -0.0037 0.0081 -2.347 -1.97 4.317 -0.837 -0.703 1.54 -0.783 -0.657 1.44 22 H 1 0.6879 -0.6637 0.2937 -0.6238 -0.3339 0.7066 0.3709 0.6693 0.6438 -0.162 -0.1586 0.3206 -21.738 -21.287 43.025 -7.757 -7.596 15.352 -7.251 -7.101 14.352 23 C 13 0.7851 0.1756 -0.5939 0.2356 0.8022 0.5486 0.5728 -0.5707 0.5884 -0.0189 -0.0042 0.0231 -10.063 -2.241 12.303 -3.591 -0.8 4.39 -3.356 -0.748 4.104 24 H 1 -0.5657 0.6416 -0.5181 0.7672 0.1791 -0.6159 0.3024 0.7459 0.5935 -0.0572 -0.0564 0.1137 -30.529 -30.113 60.642 -10.894 -10.745 21.639 -10.184 -10.045 20.228 25 H 1 0.0737 0.7419 0.6664 -0.5357 -0.5341 0.654 0.8412 -0.4052 0.3581 -0.0057 -0.0038 0.0094 -0.759 -0.505 1.264 -0.271 -0.18 0.451 -0.253 -0.168 0.422 26 C 13 -0.2219 -0.012 0.975 0.361 0.9279 0.0936 0.9058 -0.3728 0.2016 -0.0033 -0.0014 0.0046 -1.741 -0.735 2.476 -0.621 -0.262 0.884 -0.581 -0.245 0.826 27 H 1 0.0315 -0.3438 0.9385 0.1828 0.9251 0.3328 0.9826 -0.1611 -0.092 -0.0019 -0.0014 0.0033 -1.018 -0.748 1.766 -0.363 -0.267 0.63 -0.34 -0.25 0.589 28 H 1 -0.3344 -0.199 0.9212 -0.0505 0.9798 0.1933 0.9411 -0.0182 0.3377 -0.0029 -0.0021 0.0049 -1.526 -1.108 2.634 -0.544 -0.395 0.94 -0.509 -0.37 0.879 29 H 1 0.818 -0.2193 -0.5318 0.1129 0.9677 -0.2254 0.5641 0.1243 0.8163 -0.0138 -0.0092 0.023 -1.858 -1.232 3.09 -0.663 -0.439 1.103 -0.62 -0.411 1.031 30 C 13 0.7914 -0.052 -0.609 0.4619 0.7034 0.5402 -0.4003 0.7089 -0.5807 -0.0028 -0.0014 0.0042 -1.496 -0.742 2.238 -0.534 -0.265 0.798 -0.499 -0.248 0.746 31 H 1 0.9982 -0.028 -0.0524 0.0399 0.9696 0.2414 0.044 -0.2431 0.969 -0.0029 -0.0013 0.0042 -1.545 -0.693 2.238 -0.551 -0.247 0.799 -0.515 -0.231 0.747 32 H 1 -0.5813 0.3027 0.7553 0.6492 0.7322 0.2062 0.4906 -0.6102 0.6221 -0.0051 4.0E-4 0.0047 -2.706 0.213 2.493 -0.966 0.076 0.89 -0.903 0.071 0.832 33 H 1 0.44 -0.4653 0.768 0.6668 0.7421 0.0676 -0.6015 0.4824 0.6368 -0.0106 -0.0092 0.0199 -1.424 -1.24 2.664 -0.508 -0.442 0.951 -0.475 -0.414 0.889 34 C 13 -0.0324 -0.3925 0.9192 0.535 0.77 0.3476 0.8442 -0.5031 -0.185 -0.0052 -0.0024 0.0076 -2.767 -1.295 4.062 -0.987 -0.462 1.45 -0.923 -0.432 1.355 35 H 1 0.5962 -0.5911 0.5433 0.4448 0.8066 0.3894 -0.6684 0.0095 0.7437 -0.0058 -0.0019 0.0076 -3.068 -0.989 4.057 -1.095 -0.353 1.448 -1.023 -0.33 1.353 36 H 1 0.3797 -0.6234 0.6836 0.8412 0.5401 0.0253 -0.385 0.5654 0.7294 -0.0047 -0.0013 0.006 -2.501 -0.679 3.18 -0.893 -0.242 1.135 -0.834 -0.226 1.061 37 H 1 1.16471742e+00 2.64938909e+00 -9.81810767e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 0.000002670 -0.000000953 0.000000688 -0.000015547 -0.000021874 0.000024259 0.000003179 -0.000000527 -0.000001921 0.000012380 -0.000002635 0.000005758 0.000002917 -0.000013729 -0.000006383 0.000009007 0.000001095 0.000004930 -0.000002225 0.000004241 0.000000084 -0.000002302 -0.000004982 -0.000000357 0.000004436 0.000005195 0.000009266 0.000007367 0.000004031 0.000009375 0.000001843 0.000007854 0.000009751 0.000005984 0.000004892 0.000009108 0.000003328 -0.000006215 -0.000007621 0.000002171 -0.000009077 -0.000005022 0.000001683 -0.000008520 -0.000006518 -0.000002469 -0.000007123 -0.000008168 -0.000003040 0.000000077 0.000002927 -0.000002452 0.000004370 -0.000002979 -0.000003572 0.000003730 0.000003454 -0.000012713 -0.000001144 -0.000011248 -0.000004789 0.000000360 -0.000003499 -0.000006045 0.000001353 -0.000003135 0.000003535 -0.000000266 -0.000001861 0.000002343 0.000002450 0.000004746 0.000013222 0.000019731 -0.000019128 0.000001760 0.000004108 0.000007269 0.000004192 0.000006037 0.000005618 -0.000000590 0.000007982 0.000006682 -0.000000112 0.000005059 0.000003777 -0.000007644 -0.000004182 -0.000002661 -0.000009337 0.000000634 -0.000005109 -0.000006772 0.000004779 -0.000001549 -0.000000580 0.000004604 -0.000004186 -0.000000328 -0.000003121 -0.000002453 0.000000330 -0.000001802 -0.000007287 0.000002788 -0.000006896 -0.000003285 -0.000001156 -0.000004775 -0.000004136 -0.000003461 0.000005239 0.000000817 0.000024259 0.000006789 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) open 1 1 1 -787.217966381244 -787.217981242674 -0.000014861430 -787.217982579035 -0.000001336361 -787.217983031246 -0.000000452211 -787.217983188887 -0.000000157641 -787.217983263325 -0.000000074439 -787.217983326923 -0.000000063597 -787.217983343608 -0.000000016685 -787.217983351742 -0.000000008134 -787.217983353162 -0.000000001420 -787.217983353209 -0.000000000047 -787.217983353229 -0.000000000020 -787.217983353 12 0.7574 7.792750209834e+02 -4.332106225163e+03 1.516797638082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145469786 LenY= 3145346845 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. 0.7574 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 -0.02802 0.14045 -0.00687 -0.02803 0.02176 0.02345 -0.00015 0.00126 -0.00104 0.00055 0.00001 0.00058 -0.00119 0.00053 0.00058 0.00001 0.08439 -0.00590 0.00636 -0.00849 0.00140 0.00155 0.05436 0.00455 0.01456 0.00487 -0.00010 -0.00024 0.00006 0.01743 0.00032 -0.00028 -0.00030 -0.00024 0.00138 0.00004 0.00608 0.00051 -31.49922 157.89521 -30.69870 -31.50676 -13.19025 -14.21338 0.09023 -0.76377 -1.16615 2.45364 0.02319 2.59040 -1.33800 2.36480 2.59062 0.02749 27.26681 -6.63140 28.42603 -9.54241 6.27506 6.93110 61.11391 20.32865 65.06344 5.47006 -0.46505 -1.08543 0.27325 19.59195 1.42977 -1.23268 -1.33957 -0.27321 6.16483 0.19848 27.17438 2.27794 -11.23970 56.34094 -10.95406 -11.24240 -4.70661 -5.07169 0.03220 -0.27253 -0.41611 0.87552 0.00827 0.92432 -0.47743 0.84382 0.92440 0.00981 9.72947 -2.36625 10.14312 -3.40497 2.23910 2.47319 21.80696 7.25377 23.21625 1.95185 -0.16594 -0.38731 0.09750 6.99089 0.51018 -0.43985 -0.47799 -0.09749 2.19976 0.07082 9.69649 0.81283 -10.50701 52.66817 -10.23998 -10.50952 -4.39980 -4.74107 0.03010 -0.25476 -0.38899 0.81845 0.00773 0.86407 -0.44631 0.78881 0.86414 0.00917 9.09523 -2.21200 9.48190 -3.18301 2.09314 2.31197 20.38541 6.78091 21.70283 1.82461 -0.15512 -0.36206 0.09115 6.53517 0.47692 -0.41118 -0.44683 -0.09113 2.05637 0.06620 9.06440 0.75984 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 0.007237 -0.175713 -0.028776 -0.002219 -0.104758 -0.080371 -0.012724 -0.018739 0.001450 0.000552 0.001434 0.001794 0.002375 0.002796 0.002309 0.001860 -0.108245 0.003062 0.001428 -0.001635 -0.000080 -0.004176 -0.093415 -0.004266 -0.040972 0.005515 0.003451 0.003131 0.004013 -0.002069 -0.001379 -0.002872 -0.000452 0.000979 0.004658 0.000952 -0.000696 0.003267 -0.004986 0.165808 -0.004081 0.004034 0.071928 0.034361 0.001984 0.021990 -0.000105 0.000834 -0.000365 -0.000320 -0.000832 -0.001300 -0.000897 -0.000677 0.034691 -0.002583 -0.001437 0.001348 0.004522 0.004916 0.054064 0.004160 0.037652 -0.002617 -0.000545 -0.001331 -0.002085 -0.008803 0.001417 -0.000939 0.001546 -0.002717 -0.000280 -0.003174 -0.000279 -0.003051 -0.002251 0.009905 0.032857 -0.001815 0.032830 0.046009 0.010739 -0.003251 -0.001345 -0.001386 -0.001069 -0.001474 -0.001543 -0.001496 -0.001412 -0.001183 0.073554 -0.000479 0.000010 0.000287 -0.004442 -0.000739 0.039352 0.000106 0.003321 -0.002898 -0.002906 -0.001801 -0.001927 0.010872 -0.000038 0.003810 -0.001094 0.001738 -0.004378 0.002221 0.000976 -0.000216 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 0.002687 0.191723 0.012177 -0.006791 0.064150 0.094690 0.011137 0.020858 -0.001280 -0.001951 -0.001264 -0.001679 -0.000768 0.000014 -0.001189 -0.001084 0.239037 -0.003178 0.001143 -0.003101 -0.004721 0.000552 0.119078 -0.010772 0.038353 -0.004548 -0.001999 -0.000725 -0.000162 0.003076 -0.001514 -0.000001 -0.000328 -0.008077 -0.004267 0.001296 -0.000754 0.002544 -0.006420 0.151257 -0.003810 0.003997 0.054089 0.098826 0.017963 0.019648 -0.000246 -0.000652 -0.000846 0.000473 0.000727 0.000436 -0.000786 0.000765 0.255403 -0.007686 -0.004544 0.006964 0.000497 0.000026 0.112412 0.015866 0.030078 0.003858 0.001516 -0.000433 0.002455 0.016715 0.001962 0.000307 0.003676 -0.011498 -0.001478 -0.005909 -0.002890 -0.005392 0.000064 0.336613 -0.013677 -0.004304 0.174540 0.170263 0.036130 0.046852 0.001032 0.000461 0.000491 -0.000257 0.000395 -0.000156 0.000315 -0.000203 0.340387 0.005790 0.002598 -0.005399 -0.000858 -0.005201 0.204995 -0.007532 0.075170 -0.002824 -0.000423 0.000233 0.000105 0.002694 -0.002331 -0.001306 -0.002868 0.009376 0.001935 0.001339 0.004407 -0.001003 -0.4117 0.6792 -0.6076 0.2049 0.7186 0.6645 0.888 0.1491 -0.435 -0.0067 -0.0042 0.0108 -0.895 -0.558 1.454 -0.319 -0.199 0.519 -0.299 -0.186 0.485 1 C 13 0.9236 -0.3811 -0.042 -0.1926 -0.5559 0.8087 0.3315 0.7388 0.5868 -0.2617 -0.2575 0.5192 -35.119 -34.553 69.671 -12.531 -12.329 24.86 -11.714 -11.525 23.24 2 C 13 0.9206 -0.3896 -0.0273 0.3735 0.8578 0.353 -0.1141 -0.3352 0.9352 -0.0338 -0.0044 0.0382 -18.042 -2.352 20.394 -6.438 -0.839 7.277 -6.018 -0.785 6.803 3 H 1 0.8549 0.399 -0.3316 0.0852 0.5224 0.8484 -0.5118 0.7535 -0.4126 -0.0069 -0.0041 0.011 -0.931 -0.545 1.476 -0.332 -0.195 0.527 -0.311 -0.182 0.492 4 C 13 0.7821 -0.5346 0.3202 -0.5787 -0.4322 0.6916 0.2314 0.7262 0.6474 -0.1265 -0.1215 0.248 9.151 8.791 -17.942 3.265 3.137 -6.402 3.052 2.932 -5.985 5 O 17 0.923 -0.1685 -0.346 -0.1107 0.7449 -0.658 0.3686 0.6456 0.6688 -0.1347 -0.1301 0.2648 9.747 9.415 -19.162 3.478 3.359 -6.837 3.251 3.14 -6.392 6 O 17 -0.2752 -0.6657 0.6937 0.9076 -0.4179 -0.0409 0.3171 0.6183 0.7191 -0.0311 -0.0187 0.0497 2.247 1.35 -3.598 0.802 0.482 -1.284 0.75 0.45 -1.2 7 O 17 -0.2218 -0.5404 0.8116 0.9229 -0.3849 -0.0041 0.3146 0.7482 0.5841 -0.0398 -0.0275 0.0673 2.881 1.992 -4.873 1.028 0.711 -1.739 0.961 0.664 -1.625 8 O 17 -0.1455 -0.5492 0.8229 0.5422 0.6515 0.5307 0.8275 -0.5234 -0.203 -0.002 -3.0E-4 0.0023 -0.267 -0.044 0.311 -0.095 -0.016 0.111 -0.089 -0.015 0.104 9 C 13 0.4208 0.168 0.8915 0.6062 0.6791 -0.414 -0.6749 0.7146 0.1839 -0.0016 -0.0012 0.0028 -0.857 -0.634 1.491 -0.306 -0.226 0.532 -0.286 -0.211 0.497 10 H 1 0.1777 -0.246 0.9528 0.4908 0.8614 0.1309 0.8529 -0.4444 -0.2738 -0.0014 -0.001 0.0024 -0.722 -0.539 1.262 -0.258 -0.192 0.45 -0.241 -0.18 0.421 11 H 1 -0.1155 0.0502 0.992 0.4819 0.8761 0.0118 0.8686 -0.4795 0.1253 -0.0015 -0.0012 0.0028 -0.823 -0.665 1.488 -0.294 -0.237 0.531 -0.275 -0.222 0.496 12 H 1 -0.2262 -0.4605 0.8584 0.1002 0.8656 0.4907 0.9689 -0.197 0.1496 -0.0019 -7.0E-4 0.0026 -0.261 -0.093 0.355 -0.093 -0.033 0.127 -0.087 -0.031 0.118 13 C 13 -0.0896 0.4419 0.8926 0.0445 0.8971 -0.4396 0.995 -3.0E-4 0.1 -0.0016 -0.0012 0.0028 -0.863 -0.652 1.515 -0.308 -0.233 0.541 -0.288 -0.218 0.505 14 H 1 0.1276 -0.2209 0.9669 0.3426 0.9247 0.166 0.9308 -0.3101 -0.1937 -0.0016 -0.0013 0.0029 -0.847 -0.684 1.531 -0.302 -0.244 0.546 -0.283 -0.228 0.511 15 H 1 -0.2763 -0.154 0.9487 0.2841 0.9299 0.2337 0.9181 -0.3341 0.2131 -0.0014 -0.0011 0.0024 -0.732 -0.565 1.298 -0.261 -0.202 0.463 -0.244 -0.189 0.433 16 H 1 0.7004 0.2027 -0.6844 -0.5491 0.7657 -0.3351 0.4561 0.6105 0.6475 -0.2886 -0.2857 0.5743 -11.132 -11.019 22.151 -3.972 -3.932 7.904 -3.713 -3.676 7.389 17 N 14 0.3495 -0.5598 0.7513 0.6419 0.7272 0.2432 0.6825 -0.3972 -0.6135 -0.0084 -0.0035 0.0118 -1.123 -0.463 1.586 -0.401 -0.165 0.566 -0.375 -0.154 0.529 18 C 13 0.5128 -0.5466 0.662 0.4569 0.8266 0.3286 0.7268 -0.1339 -0.6736 -0.0057 2.0E-4 0.0054 -3.018 0.121 2.896 -1.077 0.043 1.033 -1.007 0.04 0.966 19 H 1 -0.6895 0.1781 0.702 0.508 0.8098 0.2935 0.5162 -0.559 0.6489 -0.0079 -0.0026 0.0105 -1.063 -0.343 1.406 -0.379 -0.122 0.502 -0.355 -0.114 0.469 20 C 13 -0.025 0.0815 0.9964 0.8488 0.5282 -0.0219 -0.5281 0.8452 -0.0823 -0.0045 -0.003 0.0076 -2.414 -1.617 4.031 -0.861 -0.577 1.438 -0.805 -0.539 1.345 21 H 1 0.8685 -0.2806 -0.4087 0.4943 0.4274 0.757 0.0378 0.8594 -0.5099 -0.0044 -0.0037 0.008 -2.33 -1.952 4.282 -0.831 -0.697 1.528 -0.777 -0.651 1.428 22 H 1 0.6866 -0.6642 0.2955 -0.6256 -0.3326 0.7057 0.3705 0.6694 0.6439 -0.1602 -0.1569 0.3171 -21.501 -21.056 42.558 -7.672 -7.513 15.186 -7.172 -7.024 14.196 23 C 13 0.7854 0.1747 -0.5939 0.2352 0.8032 0.5473 0.5726 -0.5696 0.5897 -0.0187 -0.0041 0.0228 -9.956 -2.203 12.159 -3.553 -0.786 4.339 -3.321 -0.735 4.056 24 H 1 -0.5715 0.6401 -0.5135 0.7631 0.1844 -0.6194 0.3018 0.7459 0.5938 -0.0569 -0.0561 0.113 -30.359 -29.942 60.301 -10.833 -10.684 21.517 -10.127 -9.987 20.114 25 H 1 0.0692 0.7384 0.6708 -0.536 -0.5396 0.6493 0.8414 -0.4045 0.3584 -0.0056 -0.0037 0.0093 -0.753 -0.501 1.254 -0.269 -0.179 0.447 -0.251 -0.167 0.418 26 C 13 -0.2245 -0.0137 0.9744 0.3565 0.9294 0.0952 0.9069 -0.3688 0.2038 -0.0032 -0.0014 0.0046 -1.734 -0.723 2.457 -0.619 -0.258 0.877 -0.578 -0.241 0.819 27 H 1 0.0313 -0.3434 0.9387 0.1804 0.9257 0.3326 0.9831 -0.1589 -0.091 -0.0019 -0.0014 0.0033 -1.014 -0.741 1.755 -0.362 -0.264 0.626 -0.338 -0.247 0.585 28 H 1 -0.3346 -0.1993 0.921 -0.0519 0.9798 0.1931 0.9409 -0.0168 0.3382 -0.0028 -0.0021 0.0049 -1.516 -1.097 2.613 -0.541 -0.391 0.932 -0.506 -0.366 0.872 29 H 1 0.8182 -0.2193 -0.5315 0.113 0.9677 -0.2254 0.5637 0.1244 0.8165 -0.0138 -0.0091 0.0228 -1.845 -1.217 3.062 -0.658 -0.434 1.093 -0.615 -0.406 1.022 30 C 13 0.7913 -0.0527 -0.6091 0.4633 0.7017 0.5412 -0.3989 0.7105 -0.5797 -0.0028 -0.0014 0.0042 -1.488 -0.737 2.224 -0.531 -0.263 0.794 -0.496 -0.246 0.742 31 H 1 0.998 -0.0349 -0.0525 0.0468 0.9681 0.246 0.0423 -0.248 0.9678 -0.0029 -0.0013 0.0042 -1.541 -0.678 2.219 -0.55 -0.242 0.792 -0.514 -0.226 0.74 32 H 1 -0.5819 0.2994 0.7561 0.6536 0.7255 0.2157 -0.4839 0.6197 -0.6179 -0.0051 4.0E-4 0.0047 -2.699 0.212 2.487 -0.963 0.076 0.888 -0.9 0.071 0.83 33 H 1 0.4387 -0.4672 0.7677 0.6686 0.7404 0.0685 -0.6004 0.4832 0.6372 -0.0105 -0.0091 0.0197 -1.414 -1.227 2.641 -0.505 -0.438 0.942 -0.472 -0.409 0.881 34 C 13 -0.0327 -0.3934 0.9188 0.5378 0.768 0.3479 0.8425 -0.5055 -0.1864 -0.0052 -0.0024 0.0075 -2.75 -1.276 4.026 -0.981 -0.455 1.436 -0.917 -0.426 1.343 35 H 1 0.5966 -0.5904 0.5437 0.4467 0.807 0.3862 -0.6668 0.0125 0.7451 -0.0057 -0.0018 0.0075 -3.05 -0.969 4.019 -1.088 -0.346 1.434 -1.017 -0.323 1.34 36 H 1 0.3805 -0.6231 0.6834 0.8414 0.5398 0.0236 -0.3836 0.566 0.7297 -0.0047 -0.0013 0.0059 -2.482 -0.673 3.155 -0.886 -0.24 1.126 -0.828 -0.224 1.052 37 H 1 PT16939.200S 2026-01-21T10:45:39.000 -19.30090 -19.29966 -19.24065 -19.24061 -14.47095 -10.42730 -10.42667 -10.34940 -10.34926 -10.34002 -10.33048 -10.33030 -10.31970 -10.30056 -10.29417 -10.29070 -1.20191 -1.19757 -1.10749 -1.10094 -1.05108 -0.89021 -0.86938 -0.86448 -0.83080 -0.81000 -0.78301 -0.74237 -0.72216 -0.67941 -0.65204 -0.64474 -0.60721 -0.60399 -0.59454 -0.58827 -0.57476 -0.57284 -0.55944 -0.55543 -0.54577 -0.53544 -0.51408 -0.51044 -0.50043 -0.49811 -0.49348 -0.48423 -0.47668 -0.47289 -0.46663 -0.45309 -0.44810 -0.44543 -0.43935 -0.43659 -0.42778 -0.41868 -0.39205 -0.38938 -0.37358 -0.35642 -0.34244 -0.27154 0.07519 0.12648 0.13306 0.14605 0.14856 0.15945 0.17272 0.18103 0.18894 0.19148 0.19752 0.20184 0.20950 0.21281 0.21657 0.21767 0.22265 0.22854 0.23139 0.24144 0.24770 0.25124 0.25293 0.26459 0.28222 0.28384 0.28886 0.29948 0.30831 0.31974 0.32413 0.34119 0.34366 0.35895 0.37881 0.39660 0.44075 0.46261 0.47120 0.48995 0.49432 0.50444 0.50751 0.52040 0.53414 0.54399 0.54608 0.55232 0.55871 0.56751 0.57576 0.58540 0.60436 0.61034 0.64313 0.64886 0.66529 0.67563 0.68166 0.68670 0.69235 0.70212 0.70641 0.71792 0.72413 0.72608 0.73173 0.73364 0.73903 0.74011 0.74766 0.75194 0.75561 0.76049 0.76383 0.76591 0.77170 0.77564 0.78100 0.78372 0.79163 0.79522 0.79948 0.80885 0.81202 0.82143 0.82820 0.82961 0.83759 0.85043 0.86173 0.86464 0.88724 0.90906 0.93029 0.95763 0.96468 0.98260 0.99023 1.02743 1.03635 1.04977 1.07197 1.07726 1.08941 1.12015 1.12294 1.13107 1.15168 1.17840 1.18914 1.20118 1.20492 1.22797 1.23597 1.25999 1.28208 1.29370 1.32042 1.33715 1.34461 1.35690 1.38673 1.40412 1.41307 1.42236 1.42906 1.45043 1.45498 1.47464 1.49241 1.51861 1.53270 1.54370 1.58232 1.60273 1.60591 1.61364 1.62651 1.63157 1.64290 1.65625 1.66609 1.67681 1.68702 1.71241 1.75676 1.76689 1.78244 1.79998 1.81157 1.81661 1.82413 1.82741 1.84019 1.84686 1.85414 1.85845 1.86749 1.87693 1.88531 1.88964 1.89346 1.90030 1.90659 1.92064 1.92237 1.92971 1.94013 1.94116 1.94604 1.96241 1.97282 1.98433 1.98613 1.99678 2.00297 2.01435 2.01698 2.03177 2.03581 2.03653 2.05098 2.05855 2.07123 2.08070 2.08695 2.09523 2.11472 2.13149 2.14501 2.17677 2.18490 2.22793 2.23403 2.24406 2.25932 2.27049 2.29953 2.31814 2.33011 2.34542 2.38514 2.40949 2.40982 2.43530 2.44027 2.45473 2.46072 2.46680 2.47937 2.48903 2.50465 2.50843 2.53155 2.56284 2.58745 2.59922 2.63109 2.63691 2.64660 2.66869 2.68940 2.72284 2.72664 2.74342 2.75264 2.75348 2.76541 2.78174 2.78720 2.80009 2.82042 2.82812 2.86163 2.89182 2.89719 2.91368 2.94600 2.96802 2.98118 2.98832 2.99539 3.00346 3.02055 3.03147 3.05345 3.05717 3.06337 3.07505 3.07987 3.08582 3.10894 3.12206 3.13792 3.16495 3.17247 3.24100 3.25381 3.28714 3.30026 3.32305 3.34212 3.34857 3.51812 3.55663 3.68621 3.71377 3.77846 3.81354 -19.30051 -19.29938 -19.23916 -19.23902 -14.46642 -10.42772 -10.42710 -10.34943 -10.34928 -10.33677 -10.33065 -10.33043 -10.31350 -10.30056 -10.29407 -10.29036 -1.20051 -1.19650 -1.10496 -1.09831 -1.04210 -0.87945 -0.86651 -0.86081 -0.83003 -0.80748 -0.77799 -0.73860 -0.72101 -0.67722 -0.64595 -0.64186 -0.60528 -0.59700 -0.58897 -0.58405 -0.57174 -0.57046 -0.55497 -0.55289 -0.54297 -0.52993 -0.51174 -0.50818 -0.49621 -0.49236 -0.48906 -0.48333 -0.47323 -0.47050 -0.46429 -0.45132 -0.44459 -0.44051 -0.43827 -0.43155 -0.42596 -0.41546 -0.38593 -0.38350 -0.37030 -0.35371 -0.29395 -0.05910 0.08518 0.12728 0.13428 0.14910 0.15751 0.16151 0.17309 0.18175 0.18972 0.19197 0.19841 0.20215 0.21108 0.21354 0.21723 0.21818 0.22331 0.22948 0.23339 0.24261 0.24866 0.25338 0.25604 0.26549 0.28349 0.28698 0.29209 0.30283 0.30967 0.32212 0.32598 0.34367 0.34817 0.36542 0.38326 0.39957 0.44821 0.46337 0.47349 0.49142 0.49545 0.50610 0.50933 0.52412 0.53696 0.54610 0.54802 0.55343 0.56061 0.56825 0.57709 0.58688 0.60624 0.61349 0.64409 0.65164 0.67044 0.67689 0.68335 0.68942 0.69382 0.70360 0.70894 0.72078 0.72491 0.72695 0.73240 0.73425 0.74077 0.74106 0.74946 0.75441 0.75730 0.76130 0.76486 0.76678 0.77299 0.77645 0.78196 0.78442 0.79242 0.79616 0.80196 0.81081 0.81366 0.82229 0.83008 0.83269 0.83886 0.85263 0.86354 0.86568 0.88970 0.91182 0.93365 0.95961 0.96570 0.98387 0.99242 1.02919 1.04035 1.05118 1.07492 1.08050 1.09404 1.12380 1.12500 1.13458 1.15512 1.18176 1.19124 1.20401 1.20736 1.23068 1.23822 1.26195 1.28561 1.29817 1.32302 1.33858 1.34610 1.35830 1.38831 1.40848 1.41616 1.42573 1.43184 1.45213 1.45833 1.47697 1.49657 1.52109 1.53514 1.54473 1.58579 1.60302 1.60612 1.61444 1.62713 1.63219 1.64363 1.65960 1.66738 1.67865 1.68920 1.71712 1.75952 1.76892 1.78490 1.80194 1.81241 1.81750 1.82466 1.82847 1.84101 1.84753 1.85492 1.85918 1.86865 1.87846 1.88701 1.89146 1.89468 1.90161 1.90771 1.92184 1.92315 1.93092 1.94089 1.94263 1.94718 1.96465 1.97443 1.98586 1.98729 1.99780 2.00509 2.01505 2.01798 2.03401 2.03675 2.03878 2.05348 2.06056 2.07383 2.08284 2.08908 2.09740 2.11700 2.13337 2.14764 2.18221 2.18843 2.23018 2.23884 2.25328 2.26350 2.27401 2.30173 2.32402 2.33377 2.34734 2.38642 2.40973 2.41020 2.43785 2.44426 2.45831 2.46373 2.46936 2.48239 2.49066 2.50600 2.51006 2.53363 2.56567 2.59019 2.60265 2.63193 2.63869 2.64824 2.67218 2.69356 2.72738 2.73106 2.74706 2.75379 2.75404 2.76977 2.78559 2.79089 2.80535 2.82335 2.83088 2.86635 2.89271 2.89799 2.91747 2.94775 2.96977 2.98234 2.98986 2.99751 3.00660 3.02162 3.03420 3.05480 3.05827 3.06462 3.07763 3.08138 3.08728 3.11151 3.12316 3.14107 3.16725 3.17746 3.24695 3.25496 3.29059 3.30482 3.32692 3.34524 3.35191 3.51903 3.55771 3.68708 3.71491 3.77979 3.81549 2-A. 1.15564327e+00 2.63512056e+00 -9.85568331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9374 6.6978 -2.5051 7.7307 -83.3574 -102.6373 -100.1068 -10.2500 1.8081 7.3768 12.0098 -7.2702 -4.7396 -10.2500 1.8081 7.3768 -14.3637 30.9173 2.2297 23.7274 -0.6761 -17.3873 2.5764 6.4698 -30.7469 -8.8612 -2248.2830 -2190.1622 -610.4023 -87.9516 16.0363 -72.2302 48.4018 -4.1973 4.7901 -753.2707 -538.0396 -478.4116 21.3410 -5.4370 -12.6844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -787.2179834 0.757384 0. 0.750037 6.686E-9 4.713E-6 8.9236136,-5.4032364,-3.5203771,-7.6259654,-1.3434293,-5.4836563 C01 [X(C11H22N1O4)] -1.156554 -2.6350212 -0.9847654 0.000007673 -0.000005106 0.000001081 0.000002721 0.000000987 -0.000002149 -0.000000579 0.000000546 0.000000120 0.000000128 0.000003810 0.000005061 0.000003213 -0.000007292 -0.000001316 0.000008884 -0.000001943 0.000001799 0.000004612 0.000003070 0.000006153 -0.000001674 -0.000003102 -0.000003879 0.000004700 0.000005800 0.000008512 0.000007171 0.000004973 0.000009172 0.000003689 0.000007818 0.000009251 0.000006719 0.000003997 0.000008622 0.000000742 -0.000007326 -0.000005947 0.000001851 -0.000008772 -0.000005984 0.000001150 -0.000008921 -0.000007058 -0.000002422 -0.000007405 -0.000007901 -0.000005906 -0.000003550 -0.000000148 -0.000000763 0.000004501 0.000002052 -0.000003148 0.000005161 0.000002010 -0.000005664 0.000002372 -0.000003799 -0.000005439 -0.000001772 -0.000005266 -0.000007517 0.000002600 -0.000003266 -0.000000142 -0.000003016 0.000003459 0.000003090 -0.000000891 0.000001823 0.000002469 0.000002858 -0.000002125 -0.000000052 0.000004974 0.000003962 0.000003337 0.000004750 0.000004826 -0.000000425 0.000007757 0.000006280 0.000000142 0.000004418 0.000004089 -0.000006116 0.000000448 -0.000003885 -0.000008871 0.000000693 -0.000006172 -0.000007026 0.000003337 -0.000002216 -0.000005021 -0.000001452 -0.000004102 0.000000084 -0.000004544 -0.000003431 -0.000000586 -0.000004641 -0.000004433 0.000003482 -0.000005955 -0.000002693 0.000000533 -0.000005200 -0.000003948 -0.000005038 0.000006018 0.000001446 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9273,1.0353,-.0661;.55,1.0358,-.5507;.3671,.5358,-1.5029;-.4303,2.0389,-.1423;2.3896,1.6752,.8534;-.3325,2.8475,.7551;-1.5514,1.918,-.8812;2.6622,.139,-.7567;-2.6266,2.7813,-.5525;-2.3476,3.8341,-.7044;-3.4514,2.5136,-1.2219;-2.9353,2.6458,.4944;4.0014,-.0485,-.3298;4.5703,.89,-.393;4.035,-.4135,.7073;4.4363,-.7958,-1.0021;-1.1118,-2.0052,.3654;-2.297,-1.4901,-.308;-2.0042,-.7558,-1.086;-.3921,-3.045,-.3536;.2743,-3.5626,.3512;-1.1339,-3.7908,-.6779;-.3758,-1.0716,1.1132;-1.0385,-.4997,1.7797;.0065,-.1949,.3715;-3.3164,-.8445,.6195;-2.9569,.1042,1.0422;-4.2314,-.6198,.0536;-3.5772,-1.52,1.4479;.4082,-2.5515,-1.5599;.9033,-3.4012,-2.0521;-.2446,-2.0668,-2.3016;1.1848,-1.8307,-1.2633;.8561,-1.5576,1.8475;1.634,-1.9236,1.1624;1.2838,-.7214,2.4172;.6057,-2.3639,2.5543;-2.7662,-2.337,-.8299; Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 108 C1[X(C11H22NO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9273,1.0353,-.0661;.55,1.0358,-.5507;.3671,.5358,-1.5029;-.4303,2.0389,-.1423;2.3896,1.6752,.8534;-.3325,2.8475,.7551;-1.5514,1.918,-.8812;2.6622,.139,-.7567;-2.6267,2.7813,-.5525;-2.3476,3.8341,-.7044;-3.4514,2.5136,-1.2219;-2.9353,2.6458,.4944;4.0014,-.0485,-.3298;4.5703,.89,-.393;4.035,-.4135,.7073;4.4363,-.7958,-1.0021;-1.1118,-2.0052,.3654;-2.297,-1.4901,-.308;-2.0042,-.7558,-1.086;-.3921,-3.045,-.3536;.2743,-3.5626,.3512;-1.1339,-3.7908,-.6779;-.3758,-1.0716,1.1132;-1.0385,-.4997,1.7797;.0065,-.1949,.3715;-3.3164,-.8445,.6195;-2.9569,.1042,1.0422;-4.2314,-.6198,.0536;-3.5772,-1.52,1.4479;.4082,-2.5515,-1.5599;.9033,-3.4012,-2.0522;-.2446,-2.0668,-2.3016;1.1848,-1.8307,-1.2633;.8561,-1.5576,1.8475;1.634,-1.9236,1.1624;1.2838,-.7214,2.4172;.6057,-2.3639,2.5543;-2.7662,-2.337,-.8299; 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 32 33 34 35 36 37 38 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "TS.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 R35 R36 R37 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.4601 1.2119 1.3491 1.0909 1.4608 1.631 1.2119 1.3482 1.4176 1.4181 1.0997 1.0954 1.0998 1.0992 1.1 1.0953 1.4573 1.4548 1.4044 1.1091 1.5219 1.0999 1.0995 1.1007 1.5294 1.1002 1.2104 1.5143 1.0991 1.0991 1.1002 1.0998 1.1006 1.1003 1.0993 1.0985 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 127.6927 110.1306 122.1006 116.5901 122.7133 97.2648 116.5071 95.2678 97.8447 127.6682 110.0694 122.1948 116.6822 116.6213 111.0123 106.294 111.0102 109.9152 108.7014 109.8908 111.0139 110.8917 106.2808 108.7692 109.9774 109.8898 115.2512 115.9308 118.6242 110.0888 114.3931 107.0938 108.8784 106.8347 109.2753 108.6297 107.2471 114.7138 106.1617 109.8982 109.816 110.6397 108.7091 118.1102 100.6591 111.2868 105.8237 112.4242 109.2994 110.9331 107.0856 108.5398 108.4106 109.8339 111.299 111.6017 107.7987 108.0007 108.1697 112.3557 108.9001 111.1787 107.5199 108.4931 108.2482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 2 2 25 25 23 23 12 12 -1 -2 179.4099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4408 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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 168.9663 12.804 -91.4022 -14.1855 -170.3479 85.4459 -175.3551 1.7009 -11.8321 171.1377 -168.0128 14.9571 92.0669 -84.9633 -132.7353 110.8396 -4.3461 -14.9012 -131.3262 113.488 103.0087 -13.4164 -128.6021 176.7713 -0.451 62.7305 -177.7684 -58.2979 -60.0607 60.9743 -179.6297 -79.7829 157.2514 36.0083 65.133 -57.8328 -179.0758 -162.9492 -48.6043 73.647 53.1287 167.4736 -70.2751 49.3948 -60.2532 179.2629 -166.9213 83.4307 -37.0532 69.4073 -171.8246 -52.3373 -54.2106 64.5575 -175.9552 -170.5597 -51.7916 67.6957 -179.0024 -59.7018 61.2519 58.2748 177.5754 -61.4709 -58.1537 61.1469 -177.8994 63.6973 -177.2994 -58.1161 -166.733 -47.7297 71.4536 -58.2663 60.737 179.9203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00138 0.00168 0.00242 0.00256 0.00272 0.00285 0.00321 0.00342 0.00397 0.00517 0.00684 0.01104 0.01469 0.01882 0.02029 0.02138 0.02751 0.03339 0.03582 0.03761 0.04012 0.04269 0.04311 0.04368 0.04399 0.04467 0.04481 0.04559 0.04779 0.04909 0.05044 0.05277 0.05369 0.05462 0.06130 0.08096 0.08114 0.08342 0.08359 0.08454 0.08745 0.10130 0.10497 0.11941 0.12073 0.12111 0.12186 0.12542 0.13081 0.13204 0.13500 0.13718 0.14354 0.14575 0.16063 0.16222 0.16987 0.17679 0.18761 0.18805 0.18824 0.18948 0.19488 0.19867 0.22192 0.23524 0.24534 0.25504 0.25628 0.25980 0.27154 0.28184 0.28664 0.29502 0.31082 0.31571 0.32215 0.33982 0.34279 0.34338 0.34361 0.34378 0.34422 0.34466 0.34490 0.34510 0.34573 0.34588 0.34661 0.34793 0.34831 0.34967 0.35018 0.35073 0.35646 0.35672 0.36972 0.38639 0.39057 0.39083 0.39465 0.42086 0.42457 0.46689 0.47694 0.48922 0.87631 0.88887 R6 R27 D2 D9 D5 1 -0.68108 0.26508 0.21830 -0.19479 0.19069 D12 D10 D44 D4 D11 Angle between quadratic step and forces= 77.26 degrees. 1 2 0.00014683 0.00000002 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 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.75924 2.29014 2.54950 2.06152 2.76048 3.08221 2.29016 2.54770 2.67891 2.67975 2.07804 2.07004 2.07833 2.07725 2.07865 2.06984 2.75388 2.74910 2.65400 2.09594 2.87595 2.07845 2.07770 2.08005 2.89018 2.07906 2.28724 2.86158 2.07700 2.07707 2.07914 2.07827 2.07978 2.07925 2.07741 2.07591 2.08073 2.22866 1.92214 2.13106 2.03488 2.14175 1.69759 2.03343 1.66274 1.70771 2.22823 1.92107 2.13270 2.03649 2.03543 1.93753 1.85518 1.93749 1.91838 1.89720 1.91796 1.93756 1.93543 1.85495 1.89838 1.91947 1.91794 2.01151 2.02337 2.07038 1.92141 1.99654 1.86914 1.90029 1.86462 1.90721 1.89595 1.87181 2.00213 1.85287 1.91809 1.91665 1.93103 1.89733 2.06141 1.75683 1.94232 1.84697 1.96217 1.90763 1.93615 1.86900 1.89438 1.89212 1.91696 1.94253 1.94782 1.88144 1.88497 1.88792 1.96098 1.90067 1.94043 1.87658 1.89356 1.88929 3.13129 3.20165 2.94902 0.22347 -1.59527 -0.24758 -2.97313 1.49131 -3.06052 0.02969 -0.20651 2.98692 -2.93238 0.26105 1.60687 -1.48289 -2.31667 1.93452 -0.07585 -0.26007 -2.29207 1.98074 1.79784 -0.23416 -2.24453 3.08524 -0.00787 1.09485 -3.10264 -1.01749 -1.04826 1.06420 -3.13513 -1.39247 2.74455 0.62846 1.13679 -1.00937 -3.12546 -2.84400 -0.84831 1.28538 0.92727 2.92297 -1.22653 0.86210 -1.05162 3.12873 -2.91333 1.45614 -0.64670 1.21139 -2.99891 -0.91346 -0.94615 1.12674 -3.07100 -2.97683 -0.90393 1.18151 -3.12418 -1.04199 1.06905 1.01709 3.09928 -1.07287 -1.01497 1.06721 -3.10493 1.11173 -3.09446 -1.01432 -2.91004 -0.83304 1.24710 -1.01694 1.06006 3.14020 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00001 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00018 -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 -0.00002 -0.00002 0.00005 -0.00003 0.00006 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 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00005 0.00011 0.00030 0.00020 0.00008 0.00028 0.00017 0.00001 -0.00001 0.00004 0.00003 0.00023 0.00022 0.00014 0.00013 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 0.00001 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00020 0.00021 0.00020 0.00025 0.00026 0.00025 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00007 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00010 0.00009 0.00009 0.00005 0.00005 0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00018 -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 -0.00002 -0.00002 0.00005 -0.00003 0.00006 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 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00005 0.00011 0.00030 0.00020 0.00008 0.00028 0.00017 0.00001 -0.00001 0.00004 0.00003 0.00023 0.00022 0.00014 0.00013 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 0.00001 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00020 0.00021 0.00020 0.00025 0.00026 0.00025 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00007 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00010 0.00009 0.00009 0.00005 0.00005 0.00005 2.75925 2.29014 2.54950 2.06152 2.76049 3.08186 2.29016 2.54770 2.67891 2.67975 2.07804 2.07004 2.07833 2.07725 2.07865 2.06984 2.75388 2.74910 2.65398 2.09594 2.87594 2.07845 2.07770 2.08005 2.89018 2.07905 2.28742 2.86157 2.07700 2.07707 2.07914 2.07827 2.07978 2.07925 2.07741 2.07591 2.08073 2.22865 1.92214 2.13106 2.03486 2.14173 1.69764 2.03340 1.66279 1.70777 2.22823 1.92107 2.13270 2.03649 2.03543 1.93753 1.85518 1.93749 1.91838 1.89720 1.91795 1.93756 1.93543 1.85495 1.89838 1.91946 1.91794 2.01150 2.02340 2.07039 1.92141 1.99654 1.86913 1.90028 1.86462 1.90722 1.89595 1.87181 2.00214 1.85287 1.91808 1.91665 1.93105 1.89733 2.06143 1.75680 1.94234 1.84695 1.96216 1.90763 1.93616 1.86900 1.89438 1.89212 1.91696 1.94253 1.94782 1.88144 1.88497 1.88792 1.96098 1.90066 1.94044 1.87657 1.89356 1.88929 3.13136 3.20160 2.94913 0.22378 -1.59507 -0.24750 -2.97285 1.49149 -3.06051 0.02967 -0.20647 2.98695 -2.93214 0.26127 1.60701 -1.48276 -2.31670 1.93447 -0.07591 -0.26011 -2.29213 1.98068 1.79780 -0.23421 -2.24460 3.08525 -0.00787 1.09479 -3.10270 -1.01755 -1.04832 1.06414 -3.13519 -1.39227 2.74476 0.62867 1.13703 -1.00912 -3.12522 -2.84395 -0.84826 1.28543 0.92727 2.92296 -1.22654 0.86207 -1.05161 3.12876 -2.91332 1.45618 -0.64663 1.21143 -2.99887 -0.91343 -0.94611 1.12677 -3.07096 -2.97679 -0.90390 1.18155 -3.12416 -1.04197 1.06907 1.01710 3.09929 -1.07285 -1.01496 1.06723 -3.10491 1.11176 -3.09443 -1.01429 -2.90994 -0.83295 1.24719 -1.01689 1.06011 3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000724 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.403701e-09 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 R35 R36 R37 1 1 1 2 2 2 4 4 7 8 9 9 9 13 13 13 17 17 17 18 18 18 20 20 20 23 23 23 26 26 26 30 30 30 34 34 34 2 5 8 3 4 25 6 7 9 13 10 11 12 14 15 16 18 20 23 19 26 38 21 22 30 24 25 34 27 28 29 31 32 33 35 36 37 1.4601 1.2119 1.3491 1.0909 1.4608 1.631 1.2119 1.3482 1.4176 1.4181 1.0997 1.0954 1.0998 1.0992 1.1 1.0953 1.4573 1.4548 1.4044 1.1091 1.5219 1.0999 1.0995 1.1007 1.5294 1.1002 1.2104 1.5143 1.0991 1.0991 1.1002 1.0998 1.1006 1.1003 1.0993 1.0985 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 5 1 1 1 3 3 4 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 18 18 20 17 17 17 19 19 26 17 17 17 21 21 22 17 17 17 24 24 25 18 18 18 27 27 28 20 20 20 31 31 32 23 23 23 35 35 36 1 1 1 2 2 2 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 5 8 8 3 4 25 4 25 25 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 20 23 23 19 26 38 26 38 38 21 22 30 22 30 30 24 25 34 25 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 127.6927 110.1306 122.1006 116.5901 122.7133 97.2648 116.5071 95.2678 97.8447 127.6682 110.0694 122.1948 116.6822 116.6213 111.0123 106.294 111.0102 109.9152 108.7014 109.8908 111.0139 110.8917 106.2808 108.7692 109.9774 109.8898 115.2512 115.9308 118.6242 110.0888 114.3931 107.0938 108.8784 106.8347 109.2753 108.6297 107.2471 114.7138 106.1617 109.8982 109.816 110.6397 108.7091 118.1102 100.6591 111.2868 105.8237 112.4242 109.2994 110.9331 107.0856 108.5398 108.4106 109.8339 111.299 111.6017 107.7987 108.0007 108.1697 112.3557 108.9001 111.1787 107.5199 108.4931 108.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 2 25 23 12 -1 179.4099 -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 5 5 5 8 8 8 2 5 1 1 3 3 25 25 1 1 1 3 3 3 4 4 4 2 6 4 4 4 1 1 1 20 20 20 23 23 23 18 18 18 23 23 23 18 18 18 20 20 20 17 17 17 19 19 19 38 38 38 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 7 7 7 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 2 2 2 2 2 8 8 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 7 7 9 9 9 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 3 4 25 3 4 25 13 13 6 7 6 7 6 7 17 24 34 17 24 34 17 24 34 9 9 10 11 12 14 15 16 19 26 38 19 26 38 21 22 30 21 22 30 24 25 34 24 25 34 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 168.9663 12.804 -91.4022 -14.1855 -170.3479 85.4459 -175.3551 1.7009 -11.8321 171.1377 -168.0128 14.9571 92.0669 -84.9633 -132.7353 110.8396 -4.3461 -14.9012 -131.3262 113.488 103.0087 -13.4164 -128.6021 176.7713 -0.451 62.7305 -177.7684 -58.2979 -60.0607 60.9743 -179.6297 -79.7829 157.2514 36.0083 65.133 -57.8328 -179.0758 -162.9492 -48.6043 73.647 53.1287 167.4736 -70.2751 49.3948 -60.2532 179.2629 -166.9213 83.4307 -37.0532 69.4073 -171.8246 -52.3373 -54.2106 64.5575 -175.9552 -170.5597 -51.7916 67.6957 -179.0024 -59.7018 61.2519 58.2748 177.5754 -61.4709 -58.1537 61.1469 -177.8994 63.6973 -177.2994 -58.1161 -166.733 -47.7297 71.4536 -58.2663 60.737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 350 A 334 A 334 554 350 64 63 1248.8480719895 38 38 38 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 -0.0324892456 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.460128 0.000000 2.178991 1.090908 0.000000 2.563450 1.460782 2.178628 0.000000 1.211892 2.400941 3.307657 3.012488 0.000000 3.010887 2.401298 3.306366 1.211900 2.965410 0.000000 3.680345 2.302851 2.444890 1.348185 4.312652 2.242175 0.000000 1.349136 2.303927 2.445708 3.681063 2.241999 4.311565 4.575389 0.000000 4.901432 3.624607 3.861120 2.354500 5.325666 2.641495 1.417618 5.915672 0.000000 5.149387 4.031172 4.345848 2.686096 5.434046 2.676633 2.082502 6.225336 1.099654 0.000000 5.696671 4.318029 4.309505 3.243190 6.255145 3.707786 2.020135 6.575024 1.095416 1.797165 0.000000 5.152967 3.978844 4.398512 2.654959 5.424508 2.623603 2.082593 6.259443 1.099805 1.787280 1.797020 0.000000 2.354912 3.624453 3.863340 4.902197 2.639819 5.324089 5.916415 1.418061 7.210271 7.451487 7.931204 7.487017 0.000000 2.667039 4.026055 4.361625 5.136951 2.631648 5.402533 6.226533 2.082581 7.443015 7.524796 8.226216 7.759122 1.099231 0.000000 2.671986 3.978519 4.386305 5.164746 2.662952 5.450815 6.258353 2.081663 7.494785 7.795719 8.266571 7.615092 1.099974 1.787831 0.000000 3.244006 4.319930 4.310664 5.697174 3.706415 6.253197 6.575021 2.020266 7.929857 8.218634 8.556618 8.271861 1.095310 1.797416 1.797061 0.000000 4.320596 3.584470 3.483466 4.132453 5.103284 4.930336 4.139917 4.483272 5.103749 6.063770 5.330369 4.997343 5.518792 6.422134 5.398203 5.840745 0.000000 4.927612 3.813672 3.553779 3.995743 5.773415 4.878975 3.535445 5.239150 4.291053 5.339129 4.265785 4.261042 6.461324 7.268553 6.502694 6.804493 1.457290 0.000000 4.439068 3.165456 2.732235 3.343416 5.382993 4.378178 2.719589 4.762784 3.630886 4.618526 3.577961 3.864633 6.094206 6.812689 6.309176 6.441145 2.112861 1.109125 0.000000 4.702315 4.192782 3.836598 5.088483 5.610311 5.996267 5.123857 4.430473 6.243336 7.160287 6.404027 6.290661 5.318169 6.333353 5.258371 5.365910 1.454761 2.459424 2.894110 0.000000 4.903830 4.694105 4.499240 5.667180 5.671101 6.451445 5.906696 4.542151 7.034049 7.918352 7.299036 6.990441 5.167603 6.231768 4.918022 5.177723 2.084964 3.367777 3.890445 1.099473 0.000000 5.747792 5.113497 4.653328 5.896437 6.681126 6.838389 5.727691 5.464422 6.740728 7.720987 6.738901 6.785965 6.363789 7.384374 6.327975 6.332645 2.068198 2.604464 3.183637 1.100717 1.759017 0.000000 3.336844 2.840186 3.159032 3.354763 3.906414 3.935694 3.781186 3.767140 4.762974 5.590854 5.269294 4.555533 4.721108 5.529972 4.478106 5.263731 1.404434 2.426126 2.754633 2.458928 2.684841 3.343166 0.000000 3.815669 3.211143 3.717953 3.241655 4.164101 3.570990 3.631652 4.531635 4.327437 5.163953 4.889965 3.891550 5.482089 6.173324 5.186279 6.148070 2.066918 2.631283 3.034938 3.383464 3.625666 4.108585 1.100190 0.000000 2.322618 1.631034 2.043788 2.333355 3.067359 3.085195 2.908694 2.904606 4.079844 4.788766 4.672450 4.091301 4.058596 4.752848 4.048405 4.676604 2.127888 2.728634 2.545950 2.967825 3.378405 3.915659 1.210355 1.779883 0.000000 5.612538 4.455730 4.469672 4.150218 6.241950 4.749038 3.605432 6.213226 3.872508 4.957908 3.832241 3.513308 7.421887 8.138382 7.364549 7.920579 2.504343 1.521885 2.153743 3.786891 4.511417 3.889348 2.990337 2.579523 3.394859 0.000000 5.094236 3.962715 4.208640 3.395565 5.575726 3.807318 2.994127 5.900091 3.133520 4.163361 3.342974 2.600019 7.093889 7.702981 7.019061 7.723227 2.883060 2.190961 2.485279 4.294696 4.935983 4.631787 2.837190 2.142236 3.053053 1.099104 0.000000 6.378427 5.095867 4.990453 4.642867 7.053003 5.264647 3.807519 6.982402 3.809274 4.894964 3.471832 3.540986 8.261510 8.941430 8.294830 8.733523 3.427600 2.151731 2.505544 4.559362 5.389823 4.492766 4.023999 3.631681 4.271025 1.099138 1.768048 0.000000 6.254763 5.249752 5.337701 5.009774 6.794525 5.484845 4.620476 6.822182 4.838052 5.900056 4.838754 4.321485 7.922150 8.693602 7.727796 8.410877 2.735913 2.173274 3.078838 3.964353 4.495450 3.955405 3.249910 2.756165 3.969582 1.100233 1.785371 1.783950 0.000000 4.171834 3.729236 3.088096 4.876945 5.254981 5.920928 4.927166 3.600578 6.218066 7.007331 6.377013 6.512363 4.548551 5.525226 4.781765 4.429320 2.513141 3.164200 3.044486 1.529418 2.166240 2.166122 3.154391 4.178009 3.073285 4.640705 5.014755 5.278349 5.098469 0.000000 4.967445 4.697475 4.011150 5.917871 6.034995 6.960952 5.974173 4.159895 7.275559 8.045832 7.391784 7.601728 4.879087 5.883315 5.133114 4.513578 3.443047 4.115449 4.047907 2.165644 2.489565 2.488157 4.133134 5.183889 4.118100 5.610753 6.063391 6.207755 5.988718 1.099773 0.000000 4.397468 3.650081 2.790285 4.642639 5.558382 5.788080 4.427603 3.962531 5.677833 6.464873 5.694690 6.104563 5.098077 5.963924 5.486581 5.021437 2.805166 2.918783 2.508483 2.184764 3.089360 2.529759 3.559274 4.443327 3.272971 4.411641 4.821906 4.851318 5.046178 1.100572 1.777841 0.000000 3.193511 3.021198 2.515227 4.340407 4.268867 5.316209 4.656769 2.513737 6.025236 6.699318 6.353696 6.332755 3.461343 4.429535 3.743743 3.422156 2.820970 3.626557 3.369986 2.188336 2.536769 3.092151 2.942716 3.996811 2.595528 4.977787 5.119883 5.704055 5.488543 1.100291 1.779896 1.782449 0.000000 3.396020 3.545533 3.980771 4.306841 3.713644 4.691623 5.032078 3.594748 6.059380 6.771024 6.674616 5.820160 4.112290 4.980574 3.565766 4.638802 2.503909 3.820108 4.174922 2.935227 2.568531 3.914694 1.514281 2.170968 2.181181 4.407485 4.236661 5.475445 4.451425 3.577537 4.313754 4.322724 3.140029 0.000000 3.217236 3.587198 3.841557 4.654575 3.690245 5.176567 5.392708 2.999054 6.575026 7.245004 7.157899 6.496503 3.368549 4.354002 2.872692 3.716145 2.860354 4.219435 4.433536 2.767922 2.278869 3.812439 2.183551 3.090440 2.502592 5.095661 5.020303 6.110083 5.234640 3.050880 3.612578 3.943260 2.468712 1.099320 0.000000 3.109156 3.526228 4.217519 4.136172 3.067861 4.255816 5.087640 3.565564 6.031573 6.609398 6.791922 5.730278 3.922162 4.614591 3.253806 4.651317 3.405428 4.565116 4.804668 3.985669 3.655107 4.984589 2.139500 2.418368 2.468532 4.940512 4.533892 6.001250 5.020657 4.464629 5.225033 5.139353 3.845271 1.098523 1.772664 0.000000 4.490907 4.604555 4.992575 5.265866 4.731812 5.592512 5.898337 4.632093 6.824487 7.599762 7.383048 6.471384 5.020956 5.915479 4.356143 5.457168 2.805270 4.169214 4.759155 3.148919 2.529873 3.938154 2.170288 2.603541 3.135027 4.629714 4.590226 5.717769 4.408248 4.123194 4.731177 4.938724 3.897920 1.101073 1.785705 1.782307 0.000000 5.829646 4.738177 4.303876 5.007794 6.746336 5.942595 4.425325 5.966790 5.127756 6.186570 4.914446 5.158548 7.161505 8.026684 7.233193 7.367494 2.067769 1.099870 1.773826 2.522722 3.484457 2.191104 3.330230 3.629147 3.703982 2.151968 3.082315 2.424098 2.552170 3.264286 4.011456 2.932090 4.006803 4.571268 4.847870 5.436533 4.777289 0.000000 C11H22NO4(2) 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 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.927,-1.0358,-.0657;-.5495,-1.036,-.5502;-.3669,-.5362,-1.5025;.431,-2.0386,-.1414;-2.389,-1.6756,.854;.3335,-2.847,.7563;1.5521,-1.9175,-.8804;-2.6621,-.14,-.7565;2.6277,-2.7804,-.5513;2.3491,-3.8333,-.7029;3.4524,-2.5126,-1.2207;2.9362,-2.6444,.4955;-4.0014,.0471,-.3297;-4.5699,-.8916,-.3927;-4.0352,.4124,.7073;-4.4365,.7941,-1.0023;1.1111,2.0059,.3651;2.2965,1.4909,-.3082;2.004,.7563,-1.086;.3911,3.0452,-.3544;-.2756,3.5628,.3503;1.1326,3.7912,-.6788;.3754,1.0723,1.1131;1.0382,.5008,1.7798;-.0066,.1952,.3716;3.3161,.8461,.6196;2.9569,-.1027,1.0425;4.2312,.6215,.0537;3.5766,1.5219,1.4477;-.4091,2.551,-1.5605;-.9045,3.4004,-2.0531;.244,2.0663,-2.302;-1.1854,1.8301,-1.2637;-.8567,1.5581,1.8472;-1.6347,1.9236,1.162;-1.2842,.7219,2.4171;-.6066,2.3647,2.5537;2.7654,2.3379,-.8303; 0.5033340 0.4474479 0.2867738 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= 350 350 350 350 350 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -787.217983353223 -787.217983353 1 0.7574 7.792750216130e+02 -4.332106232359e+03 1.516797644649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145469786 LenY= 3145346845 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. 0.7574 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 11486 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 1.81D+02 8.04D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 1.29D+01 5.19D-01. 114 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 3.95D-01 1.79D-01. 114 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 8.31D-03 1.77D-02. 114 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 9.62D-05 1.47D-03. 114 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 8.80D-07 1.06D-04. 114 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 7.74D-09 6.69D-06. 54 vectors produced by pass 7 Test12= 3.44D-14 1.00D-09 XBig12= 5.52D-11 5.40D-07. 7 vectors produced by pass 8 Test12= 3.44D-14 1.00D-09 XBig12= 4.50D-13 4.40D-08. 3 vectors produced by pass 9 Test12= 3.44D-14 1.00D-09 XBig12= 4.12D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 862 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.834 60.890 311.034 2.337 8.249 163.104 161.362 18.996 188.306 -2.962 -5.037 145.252 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 C C H C O O O O C H H H C H H H N C H C H H C H H C H H H C H H H C H H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 -0.02802 0.14045 -0.00687 -0.02803 0.02176 0.02345 -0.00015 0.00126 -0.00104 0.00055 0.00001 0.00058 -0.00119 0.00053 0.00058 0.00001 0.08439 -0.00590 0.00636 -0.00849 0.00140 0.00155 0.05436 0.00455 0.01456 0.00487 -0.00010 -0.00024 0.00006 0.01743 0.00032 -0.00028 -0.00030 -0.00024 0.00138 0.00004 0.00608 0.00051 -31.49909 157.89503 -30.69860 -31.50656 -13.19026 -14.21329 0.09024 -0.76373 -1.16614 2.45363 0.02318 2.59040 -1.33798 2.36479 2.59062 0.02748 27.26668 -6.63125 28.42597 -9.54227 6.27502 6.93105 61.11429 20.32845 65.06339 5.47001 -0.46503 -1.08542 0.27326 19.59190 1.42979 -1.23267 -1.33955 -0.27351 6.16495 0.19858 27.17450 2.27789 -11.23966 56.34087 -10.95402 -11.24232 -4.70661 -5.07165 0.03220 -0.27252 -0.41611 0.87552 0.00827 0.92432 -0.47742 0.84382 0.92440 0.00981 9.72943 -2.36620 10.14309 -3.40492 2.23908 2.47317 21.80710 7.25369 23.21624 1.95184 -0.16594 -0.38730 0.09751 6.99088 0.51018 -0.43985 -0.47798 -0.09760 2.19981 0.07086 9.69654 0.81281 -10.50697 52.66811 -10.23995 -10.50946 -4.39980 -4.74104 0.03010 -0.25475 -0.38898 0.81844 0.00773 0.86406 -0.44630 0.78881 0.86414 0.00917 9.09519 -2.21195 9.48188 -3.18296 2.09312 2.31195 20.38553 6.78084 21.70281 1.82460 -0.15512 -0.36206 0.09115 6.53515 0.47693 -0.41117 -0.44683 -0.09123 2.05641 0.06624 9.06444 0.75982 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 0.007237 -0.175712 -0.028776 -0.002219 -0.104758 -0.080370 -0.012724 -0.018739 0.001450 0.000552 0.001434 0.001794 0.002375 0.002796 0.002309 0.001860 -0.108245 0.003062 0.001428 -0.001635 -0.000080 -0.004176 -0.093415 -0.004266 -0.040972 0.005515 0.003451 0.003131 0.004013 -0.002069 -0.001379 -0.002872 -0.000452 0.000979 0.004658 0.000952 -0.000696 0.003267 -0.004986 0.165808 -0.004081 0.004034 0.071928 0.034361 0.001984 0.021990 -0.000105 0.000834 -0.000365 -0.000320 -0.000832 -0.001300 -0.000897 -0.000677 0.034691 -0.002583 -0.001437 0.001348 0.004522 0.004916 0.054064 0.004160 0.037652 -0.002617 -0.000545 -0.001331 -0.002085 -0.008803 0.001417 -0.000939 0.001546 -0.002717 -0.000280 -0.003174 -0.000279 -0.003051 -0.002251 0.009904 0.032857 -0.001815 0.032830 0.046009 0.010739 -0.003251 -0.001345 -0.001386 -0.001069 -0.001474 -0.001543 -0.001496 -0.001412 -0.001183 0.073555 -0.000479 0.000010 0.000287 -0.004442 -0.000739 0.039352 0.000106 0.003321 -0.002898 -0.002906 -0.001801 -0.001927 0.010872 -0.000038 0.003810 -0.001094 0.001738 -0.004378 0.002221 0.000976 -0.000216 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 0.002687 0.191723 0.012177 -0.006791 0.064150 0.094690 0.011137 0.020858 -0.001280 -0.001951 -0.001264 -0.001679 -0.000768 0.000014 -0.001189 -0.001084 0.239037 -0.003178 0.001143 -0.003101 -0.004721 0.000552 0.119078 -0.010772 0.038353 -0.004548 -0.001999 -0.000725 -0.000162 0.003076 -0.001514 -0.000001 -0.000328 -0.008077 -0.004267 0.001296 -0.000754 0.002544 -0.006420 0.151257 -0.003810 0.003997 0.054088 0.098826 0.017963 0.019648 -0.000246 -0.000652 -0.000846 0.000473 0.000727 0.000436 -0.000786 0.000765 0.255403 -0.007686 -0.004544 0.006964 0.000497 0.000026 0.112412 0.015866 0.030078 0.003858 0.001516 -0.000433 0.002455 0.016715 0.001962 0.000307 0.003676 -0.011498 -0.001478 -0.005909 -0.002890 -0.005392 0.000064 0.336613 -0.013677 -0.004304 0.174540 0.170263 0.036130 0.046852 0.001032 0.000461 0.000491 -0.000257 0.000395 -0.000156 0.000315 -0.000203 0.340387 0.005790 0.002598 -0.005399 -0.000858 -0.005201 0.204995 -0.007532 0.075170 -0.002824 -0.000423 0.000233 0.000105 0.002694 -0.002331 -0.001306 -0.002868 0.009376 0.001935 0.001339 0.004407 -0.001003 -0.4117 0.6792 -0.6076 0.2049 0.7186 0.6645 0.888 0.1491 -0.435 -0.0067 -0.0042 0.0108 -0.895 -0.558 1.454 -0.32 -0.199 0.519 -0.299 -0.186 0.485 1 C 13 0.9236 -0.3811 -0.042 -0.1926 -0.5559 0.8087 0.3315 0.7388 0.5868 -0.2617 -0.2575 0.5192 -35.119 -34.553 69.671 -12.531 -12.329 24.86 -11.714 -11.525 23.24 2 C 13 0.9206 -0.3896 -0.0273 0.3735 0.8578 0.353 -0.1141 -0.3352 0.9352 -0.0338 -0.0044 0.0382 -18.042 -2.352 20.394 -6.438 -0.839 7.277 -6.018 -0.785 6.803 3 H 1 0.8549 0.399 -0.3317 0.0853 0.5225 0.8484 -0.5118 0.7535 -0.4126 -0.0069 -0.0041 0.011 -0.931 -0.545 1.476 -0.332 -0.195 0.527 -0.311 -0.182 0.492 4 C 13 0.7821 -0.5346 0.3202 -0.5787 -0.4322 0.6916 0.2314 0.7262 0.6474 -0.1265 -0.1215 0.248 9.151 8.791 -17.942 3.265 3.137 -6.402 3.052 2.932 -5.985 5 O 17 0.923 -0.1685 -0.346 -0.1107 0.7449 -0.658 0.3686 0.6456 0.6688 -0.1347 -0.1301 0.2648 9.747 9.415 -19.162 3.478 3.359 -6.837 3.251 3.14 -6.392 6 O 17 -0.2752 -0.6657 0.6937 0.9076 -0.4179 -0.0409 0.3171 0.6183 0.7191 -0.0311 -0.0187 0.0497 2.247 1.35 -3.598 0.802 0.482 -1.284 0.75 0.45 -1.2 7 O 17 -0.2218 -0.5404 0.8116 0.9229 -0.3849 -0.0041 0.3146 0.7482 0.5841 -0.0398 -0.0275 0.0673 2.881 1.992 -4.873 1.028 0.711 -1.739 0.961 0.664 -1.625 8 O 17 -0.1455 -0.5492 0.8229 0.5422 0.6515 0.5307 0.8275 -0.5234 -0.203 -0.002 -3.0E-4 0.0023 -0.267 -0.044 0.311 -0.095 -0.016 0.111 -0.089 -0.015 0.104 9 C 13 0.4207 0.168 0.8915 0.6062 0.6791 -0.414 -0.6749 0.7146 0.1839 -0.0016 -0.0012 0.0028 -0.857 -0.634 1.491 -0.306 -0.226 0.532 -0.286 -0.211 0.497 10 H 1 0.1777 -0.246 0.9528 0.4908 0.8614 0.1309 0.8529 -0.4444 -0.2738 -0.0014 -0.001 0.0024 -0.722 -0.539 1.262 -0.258 -0.192 0.45 -0.241 -0.18 0.421 11 H 1 -0.1155 0.0502 0.992 0.4819 0.8761 0.0118 0.8686 -0.4795 0.1253 -0.0015 -0.0012 0.0028 -0.823 -0.665 1.488 -0.294 -0.237 0.531 -0.275 -0.222 0.496 12 H 1 -0.2261 -0.4605 0.8584 0.1002 0.8656 0.4907 0.9689 -0.197 0.1496 -0.0019 -7.0E-4 0.0026 -0.261 -0.093 0.355 -0.093 -0.033 0.127 -0.087 -0.031 0.118 13 C 13 -0.0896 0.4419 0.8926 0.0445 0.8971 -0.4396 0.995 -3.0E-4 0.1 -0.0016 -0.0012 0.0028 -0.863 -0.652 1.515 -0.308 -0.233 0.541 -0.288 -0.218 0.505 14 H 1 0.1276 -0.2209 0.9669 0.3426 0.9247 0.166 0.9308 -0.3101 -0.1937 -0.0016 -0.0013 0.0029 -0.847 -0.684 1.531 -0.302 -0.244 0.546 -0.283 -0.228 0.511 15 H 1 -0.2763 -0.154 0.9487 0.2841 0.9299 0.2337 0.9181 -0.3341 0.2131 -0.0014 -0.0011 0.0024 -0.732 -0.565 1.298 -0.261 -0.202 0.463 -0.244 -0.189 0.433 16 H 1 0.7004 0.2027 -0.6844 -0.5491 0.7657 -0.3351 0.4561 0.6105 0.6475 -0.2886 -0.2857 0.5743 -11.132 -11.019 22.151 -3.972 -3.932 7.904 -3.713 -3.675 7.389 17 N 14 0.3495 -0.5598 0.7513 0.6419 0.7272 0.2432 0.6825 -0.3972 -0.6135 -0.0084 -0.0035 0.0118 -1.123 -0.463 1.586 -0.401 -0.165 0.566 -0.375 -0.154 0.529 18 C 13 0.5128 -0.5466 0.662 0.4569 0.8266 0.3286 0.7268 -0.1339 -0.6736 -0.0057 2.0E-4 0.0054 -3.018 0.121 2.896 -1.077 0.043 1.033 -1.007 0.04 0.966 19 H 1 -0.6895 0.1781 0.702 0.508 0.8098 0.2935 0.5162 -0.559 0.6489 -0.0079 -0.0026 0.0105 -1.063 -0.343 1.406 -0.379 -0.122 0.502 -0.355 -0.114 0.469 20 C 13 -0.025 0.0815 0.9964 0.8488 0.5282 -0.0219 -0.5281 0.8452 -0.0823 -0.0045 -0.003 0.0076 -2.414 -1.617 4.031 -0.861 -0.577 1.438 -0.805 -0.539 1.345 21 H 1 0.8685 -0.2806 -0.4087 0.4943 0.4274 0.757 0.0378 0.8594 -0.5099 -0.0044 -0.0037 0.008 -2.33 -1.952 4.282 -0.831 -0.697 1.528 -0.777 -0.651 1.428 22 H 1 0.6866 -0.6642 0.2955 -0.6256 -0.3326 0.7057 0.3705 0.6694 0.6439 -0.1602 -0.1569 0.3171 -21.501 -21.056 42.558 -7.672 -7.513 15.186 -7.172 -7.024 14.196 23 C 13 0.7854 0.1747 -0.5939 0.2352 0.8032 0.5473 0.5726 -0.5696 0.5897 -0.0187 -0.0041 0.0228 -9.956 -2.203 12.159 -3.553 -0.786 4.339 -3.321 -0.735 4.056 24 H 1 -0.5715 0.6401 -0.5135 0.7631 0.1844 -0.6194 0.3018 0.7459 0.5938 -0.0569 -0.0561 0.113 -30.359 -29.942 60.301 -10.833 -10.684 21.517 -10.127 -9.987 20.114 25 H 1 0.0692 0.7384 0.6708 -0.536 -0.5396 0.6493 0.8414 -0.4045 0.3584 -0.0056 -0.0037 0.0093 -0.753 -0.501 1.254 -0.269 -0.179 0.447 -0.251 -0.167 0.418 26 C 13 -0.2245 -0.0137 0.9744 0.3565 0.9294 0.0952 0.9069 -0.3688 0.2038 -0.0032 -0.0014 0.0046 -1.734 -0.723 2.457 -0.619 -0.258 0.877 -0.578 -0.241 0.819 27 H 1 0.0313 -0.3434 0.9387 0.1804 0.9257 0.3326 0.9831 -0.1589 -0.091 -0.0019 -0.0014 0.0033 -1.014 -0.741 1.755 -0.362 -0.264 0.626 -0.338 -0.247 0.585 28 H 1 -0.3346 -0.1993 0.921 -0.0519 0.9798 0.1931 0.9409 -0.0168 0.3382 -0.0028 -0.0021 0.0049 -1.516 -1.097 2.613 -0.541 -0.391 0.932 -0.506 -0.366 0.872 29 H 1 0.8182 -0.2193 -0.5315 0.113 0.9677 -0.2254 0.5637 0.1244 0.8165 -0.0138 -0.0091 0.0228 -1.845 -1.217 3.062 -0.658 -0.434 1.093 -0.615 -0.406 1.022 30 C 13 0.7913 -0.0527 -0.6091 0.4633 0.7017 0.5412 -0.3989 0.7105 -0.5797 -0.0028 -0.0014 0.0042 -1.488 -0.737 2.224 -0.531 -0.263 0.794 -0.496 -0.246 0.742 31 H 1 0.998 -0.0349 -0.0525 0.0468 0.9681 0.246 0.0423 -0.248 0.9678 -0.0029 -0.0013 0.0042 -1.541 -0.678 2.219 -0.55 -0.242 0.792 -0.514 -0.226 0.74 32 H 1 -0.5819 0.2994 0.7561 0.6536 0.7255 0.2157 -0.4839 0.6197 -0.6179 -0.0051 4.0E-4 0.0047 -2.699 0.212 2.487 -0.963 0.076 0.888 -0.9 0.071 0.83 33 H 1 0.4387 -0.4672 0.7677 0.6686 0.7404 0.0685 -0.6004 0.4832 0.6372 -0.0105 -0.0091 0.0197 -1.414 -1.227 2.641 -0.505 -0.438 0.942 -0.472 -0.409 0.881 34 C 13 -0.0327 -0.3933 0.9188 0.5378 0.768 0.3479 0.8425 -0.5055 -0.1864 -0.0052 -0.0024 0.0075 -2.75 -1.276 4.026 -0.981 -0.455 1.436 -0.917 -0.426 1.343 35 H 1 0.5966 -0.5904 0.5437 0.4467 0.807 0.3862 -0.6668 0.0125 0.7451 -0.0057 -0.0018 0.0075 -3.05 -0.969 4.019 -1.088 -0.346 1.434 -1.017 -0.323 1.34 36 H 1 0.3805 -0.6231 0.6834 0.8414 0.5398 0.0236 -0.3836 0.566 0.7297 -0.0047 -0.0013 0.0059 -2.482 -0.673 3.155 -0.886 -0.24 1.126 -0.828 -0.224 1.052 37 H 1 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT14467.800S 2026-01-21T10:56:10.000 -19.30090 -19.29966 -19.24065 -19.24061 -14.47095 -10.42730 -10.42667 -10.34940 -10.34926 -10.34002 -10.33048 -10.33030 -10.31970 -10.30055 -10.29417 -10.29070 -1.20191 -1.19757 -1.10749 -1.10094 -1.05108 -0.89021 -0.86938 -0.86448 -0.83080 -0.81000 -0.78301 -0.74237 -0.72216 -0.67941 -0.65204 -0.64474 -0.60721 -0.60399 -0.59454 -0.58827 -0.57476 -0.57284 -0.55944 -0.55543 -0.54577 -0.53544 -0.51408 -0.51044 -0.50043 -0.49811 -0.49348 -0.48423 -0.47668 -0.47289 -0.46663 -0.45309 -0.44810 -0.44543 -0.43935 -0.43659 -0.42778 -0.41868 -0.39205 -0.38938 -0.37358 -0.35642 -0.34244 -0.27154 0.07519 0.12648 0.13306 0.14605 0.14856 0.15945 0.17272 0.18103 0.18894 0.19148 0.19752 0.20184 0.20950 0.21281 0.21657 0.21767 0.22265 0.22854 0.23139 0.24144 0.24770 0.25124 0.25293 0.26459 0.28222 0.28384 0.28886 0.29948 0.30831 0.31974 0.32413 0.34119 0.34366 0.35895 0.37881 0.39660 0.44075 0.46261 0.47120 0.48995 0.49432 0.50444 0.50751 0.52040 0.53414 0.54399 0.54608 0.55232 0.55871 0.56751 0.57576 0.58540 0.60436 0.61034 0.64313 0.64886 0.66529 0.67563 0.68166 0.68670 0.69235 0.70212 0.70641 0.71792 0.72413 0.72608 0.73173 0.73364 0.73903 0.74011 0.74766 0.75194 0.75561 0.76049 0.76383 0.76591 0.77170 0.77564 0.78100 0.78372 0.79163 0.79522 0.79948 0.80885 0.81202 0.82143 0.82820 0.82961 0.83759 0.85043 0.86173 0.86464 0.88724 0.90906 0.93029 0.95763 0.96468 0.98260 0.99023 1.02743 1.03635 1.04977 1.07197 1.07726 1.08941 1.12015 1.12294 1.13107 1.15168 1.17840 1.18914 1.20118 1.20492 1.22797 1.23597 1.25999 1.28208 1.29370 1.32042 1.33715 1.34461 1.35690 1.38673 1.40412 1.41307 1.42236 1.42906 1.45043 1.45498 1.47464 1.49241 1.51861 1.53270 1.54370 1.58232 1.60273 1.60591 1.61364 1.62651 1.63157 1.64290 1.65625 1.66609 1.67681 1.68702 1.71241 1.75676 1.76689 1.78244 1.79998 1.81157 1.81661 1.82413 1.82741 1.84019 1.84686 1.85414 1.85845 1.86749 1.87693 1.88531 1.88964 1.89346 1.90030 1.90659 1.92064 1.92237 1.92971 1.94013 1.94116 1.94604 1.96241 1.97282 1.98433 1.98613 1.99678 2.00297 2.01435 2.01698 2.03177 2.03581 2.03653 2.05098 2.05855 2.07123 2.08070 2.08695 2.09523 2.11472 2.13149 2.14501 2.17677 2.18490 2.22793 2.23403 2.24406 2.25932 2.27049 2.29953 2.31814 2.33011 2.34542 2.38514 2.40949 2.40982 2.43530 2.44027 2.45473 2.46072 2.46680 2.47937 2.48903 2.50465 2.50843 2.53155 2.56284 2.58745 2.59922 2.63109 2.63691 2.64660 2.66869 2.68940 2.72284 2.72664 2.74342 2.75264 2.75348 2.76541 2.78174 2.78720 2.80009 2.82042 2.82812 2.86163 2.89182 2.89719 2.91368 2.94600 2.96802 2.98118 2.98832 2.99539 3.00346 3.02055 3.03147 3.05345 3.05717 3.06337 3.07505 3.07987 3.08582 3.10894 3.12206 3.13792 3.16495 3.17247 3.24100 3.25381 3.28714 3.30026 3.32305 3.34212 3.34857 3.51812 3.55663 3.68621 3.71377 3.77846 3.81354 -19.30051 -19.29938 -19.23916 -19.23902 -14.46642 -10.42772 -10.42710 -10.34943 -10.34928 -10.33677 -10.33065 -10.33043 -10.31350 -10.30056 -10.29407 -10.29036 -1.20051 -1.19650 -1.10496 -1.09831 -1.04210 -0.87945 -0.86651 -0.86081 -0.83003 -0.80748 -0.77799 -0.73860 -0.72101 -0.67722 -0.64595 -0.64186 -0.60528 -0.59700 -0.58897 -0.58405 -0.57174 -0.57046 -0.55497 -0.55289 -0.54297 -0.52993 -0.51174 -0.50818 -0.49621 -0.49236 -0.48906 -0.48333 -0.47323 -0.47050 -0.46429 -0.45132 -0.44459 -0.44051 -0.43827 -0.43155 -0.42596 -0.41546 -0.38593 -0.38350 -0.37030 -0.35371 -0.29395 -0.05910 0.08518 0.12728 0.13428 0.14910 0.15751 0.16151 0.17309 0.18175 0.18972 0.19197 0.19841 0.20215 0.21108 0.21354 0.21723 0.21818 0.22331 0.22948 0.23339 0.24261 0.24866 0.25338 0.25604 0.26549 0.28349 0.28698 0.29209 0.30283 0.30967 0.32212 0.32598 0.34367 0.34817 0.36542 0.38326 0.39957 0.44821 0.46337 0.47349 0.49142 0.49545 0.50610 0.50933 0.52412 0.53696 0.54610 0.54802 0.55343 0.56061 0.56825 0.57709 0.58688 0.60624 0.61349 0.64409 0.65164 0.67044 0.67689 0.68335 0.68942 0.69382 0.70360 0.70894 0.72078 0.72491 0.72695 0.73240 0.73425 0.74077 0.74106 0.74946 0.75441 0.75730 0.76130 0.76486 0.76678 0.77299 0.77645 0.78196 0.78442 0.79242 0.79616 0.80196 0.81081 0.81366 0.82229 0.83008 0.83269 0.83886 0.85263 0.86354 0.86568 0.88970 0.91182 0.93365 0.95961 0.96570 0.98387 0.99242 1.02919 1.04035 1.05118 1.07492 1.08050 1.09404 1.12380 1.12500 1.13458 1.15512 1.18176 1.19124 1.20401 1.20736 1.23068 1.23822 1.26195 1.28561 1.29817 1.32302 1.33858 1.34610 1.35830 1.38831 1.40848 1.41616 1.42573 1.43184 1.45213 1.45833 1.47697 1.49657 1.52109 1.53514 1.54473 1.58579 1.60302 1.60612 1.61444 1.62713 1.63219 1.64363 1.65960 1.66738 1.67865 1.68920 1.71712 1.75952 1.76892 1.78490 1.80194 1.81241 1.81750 1.82466 1.82847 1.84101 1.84753 1.85492 1.85918 1.86865 1.87846 1.88701 1.89146 1.89468 1.90161 1.90771 1.92184 1.92315 1.93092 1.94089 1.94263 1.94718 1.96465 1.97443 1.98586 1.98729 1.99780 2.00509 2.01505 2.01798 2.03401 2.03675 2.03878 2.05348 2.06056 2.07383 2.08284 2.08908 2.09740 2.11700 2.13337 2.14764 2.18221 2.18843 2.23018 2.23884 2.25328 2.26350 2.27401 2.30173 2.32402 2.33377 2.34734 2.38642 2.40973 2.41020 2.43785 2.44426 2.45831 2.46373 2.46936 2.48239 2.49066 2.50600 2.51006 2.53363 2.56567 2.59019 2.60265 2.63193 2.63869 2.64824 2.67218 2.69356 2.72738 2.73106 2.74706 2.75379 2.75404 2.76977 2.78559 2.79089 2.80535 2.82335 2.83088 2.86635 2.89271 2.89799 2.91747 2.94775 2.96977 2.98234 2.98986 2.99750 3.00660 3.02162 3.03420 3.05480 3.05827 3.06462 3.07763 3.08138 3.08728 3.11151 3.12316 3.14107 3.16725 3.17746 3.24695 3.25496 3.29059 3.30482 3.32692 3.34524 3.35191 3.51903 3.55771 3.68708 3.71491 3.77979 3.81549 2-A. 1.15564332e+00 2.63512058e+00 -9.85568285e-01 2.32834171e+02 6.08895201e+01 3.11033569e+02 2.33707203e+00 8.24868396e+00 1.63103759e+02 -98.8960 -6.5404 -0.0009 -0.0008 -0.0007 6.5720 11.1765 27.6285 41.4610 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -98.8851 27.5087 41.4152 52.1510 59.2372 69.5625 77.1089 89.2186 103.1278 120.9665 132.5293 138.1334 142.4898 163.7861 171.0374 198.2053 227.5716 270.5245 275.2866 279.7490 293.2876 316.7859 330.3559 358.4202 371.9100 398.3593 434.9920 492.0188 553.4416 703.8306 732.3602 748.2493 767.2522 770.7023 779.2714 806.5290 809.8281 871.6916 945.3104 952.9953 962.3637 986.4590 1050.9369 1077.2981 1089.7580 1094.6938 1112.1299 1121.2823 1121.4992 1132.3182 1157.3717 1179.4579 1180.6237 1182.7330 1212.1806 1220.9504 1238.9082 1262.8211 1297.7859 1304.3210 1325.3731 1356.9493 1369.8238 1383.9124 1391.3626 1400.8624 1406.5135 1436.4302 1440.2427 1446.7914 1460.0200 1460.2794 1461.8267 1461.8782 1466.0261 1468.4394 1471.8723 1473.1141 1475.0498 1478.9451 1481.0005 1488.5324 1499.6006 1507.5234 1699.0285 1787.5397 1832.0123 2998.3983 3055.4198 3058.9825 3060.6372 3062.0849 3062.2835 3080.6289 3113.6547 3117.6930 3136.3877 3154.9980 3156.0917 3158.0191 3160.8851 3162.9647 3163.6677 3164.3979 3170.1947 3203.2184 3204.7316 3236.9760 5.3107 3.6242 5.1292 4.2313 3.4171 4.6163 3.6424 3.2828 2.0314 2.5132 1.1896 3.9647 1.2254 2.4228 2.8705 2.8639 1.3045 1.2725 1.1336 3.3831 1.9534 5.9958 2.2598 2.0655 4.2229 7.8394 2.3259 2.6939 2.5970 1.3994 4.9719 7.6006 2.8293 3.6581 3.3492 1.1772 1.1586 1.1651 1.8695 5.0279 1.7364 5.0625 2.1984 5.4617 1.8036 2.2046 1.8813 1.6829 1.6480 1.8519 1.7549 1.3303 1.4834 2.2699 1.5619 2.0554 2.0256 2.8555 1.8510 1.0824 1.2692 1.3354 1.2213 1.2613 1.2742 1.3343 1.2728 1.5753 1.5252 1.3462 1.0448 1.0472 1.0506 1.0553 1.1130 1.1033 1.0531 1.1579 1.0487 1.1030 1.0973 1.1302 1.5407 1.3003 1.1419 11.5867 11.5313 1.0707 1.0369 1.0379 1.0326 1.0352 1.0348 1.0636 1.0865 1.0945 1.1048 1.1040 1.1043 1.1079 1.1079 1.1052 1.1051 1.1031 1.1034 1.1074 1.1076 1.0903 0.0306 0.0016 0.0052 0.0068 0.0071 0.0132 0.0128 0.0154 0.0127 0.0217 0.0123 0.0446 0.0147 0.0383 0.0495 0.0663 0.0398 0.0549 0.0506 0.1560 0.0990 0.3545 0.1453 0.1563 0.3441 0.7330 0.2593 0.3842 0.4687 0.4084 1.5712 2.5072 0.9813 1.2802 1.1983 0.4512 0.4477 0.5216 0.9843 2.6904 0.9475 2.9025 1.4305 3.7347 1.2620 1.5566 1.3709 1.2467 1.2213 1.3990 1.3850 1.0904 1.2183 1.8708 1.3522 1.8053 1.8318 2.6829 1.8368 1.0849 1.3136 1.4488 1.3503 1.4232 1.4533 1.5428 1.4835 1.9151 1.8640 1.6602 1.3122 1.3157 1.3227 1.3288 1.4094 1.4018 1.3442 1.4804 1.3443 1.4215 1.4180 1.4754 2.0414 1.7411 1.9421 21.8133 22.8026 5.6716 5.7032 5.7222 5.6990 5.7186 5.7175 5.9469 6.2061 6.2682 6.4034 6.4745 6.4811 6.5101 6.5218 6.5147 6.5168 6.5080 6.5335 6.6945 6.7019 6.7312 325.8252 0.3824 5.6931 1.1311 0.3347 5.9125 4.9112 1.9583 1.5852 7.4354 4.1407 6.7200 5.1898 27.6113 12.1609 75.3601 14.1673 1.7252 0.4509 11.8456 32.3189 6.8461 6.8759 0.9828 0.7067 32.6764 42.6789 110.6055 171.5985 377.5961 4.9509 0.5947 36.5569 31.2518 7.0091 15.6986 4.6145 56.3348 3.6908 9.1975 58.8144 2.2974 27.4054 156.6732 73.8865 87.6172 40.2634 130.9988 133.2591 681.1999 20.1199 35.2687 156.8956 540.8490 7.4363 419.3524 265.2364 771.9452 46.7420 40.4765 81.8144 253.9995 12.7751 15.9716 24.3139 80.9206 44.6657 345.6082 44.3853 39.8753 18.1565 2.0103 2.1267 29.5792 10.4126 133.5805 9.0739 2.4262 15.9652 32.4928 11.8613 47.4146 233.2099 46.5883 851.7081 52.0938 1677.3228 37.7893 25.9679 30.1418 50.8471 55.8750 11.1610 129.5152 13.5469 44.3747 9.0272 15.4157 36.5957 29.9232 27.9587 25.4775 12.3575 36.3731 15.7093 12.5470 12.6443 3.5450 0.05 0.07 0.07 0.14 0.34 0.32 0.06 0.15 0.20 0.01 0.10 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 0.07 0.04 0.02 0.03 0.02 -0.05 -0.03 -0.07 -0.13 -0.00 -0.16 -0.05 -0.03 -0.05 -0.02 -0.16 -0.06 -0.02 -0.07 -0.07 0.04 -0.10 -0.12 -0.11 -0.09 -0.06 -0.03 -0.09 -0.08 -0.08 -0.17 -0.13 0.04 -0.04 -0.03 0.15 -0.01 -0.09 -0.03 -0.05 -0.01 -0.00 -0.10 0.04 0.01 -0.06 0.06 0.03 -0.04 -0.01 0.03 -0.16 -0.13 -0.13 -0.35 -0.15 -0.00 -0.02 0.02 0.03 -0.07 -0.07 0.06 0.08 0.08 -0.11 -0.05 0.08 -0.03 0.05 -0.04 -0.01 0.09 0.01 -0.03 0.09 -0.07 -0.04 0.04 -0.09 -0.01 -0.11 -0.05 -0.03 -0.19 -0.08 0.04 -0.13 -0.04 -0.09 -0.07 -0.06 0.02 0.03 0.06 0.01 -0.01 0.04 -0.00 0.02 0.00 -0.04 0.03 0.00 0.03 0.04 -0.03 0.04 -0.04 0.04 0.09 0.06 -0.00 -0.02 0.02 -0.11 -0.02 -0.01 0.07 0.00 0.03 -0.15 -0.01 0.03 -0.10 -0.04 0.01 -0.22 0.08 0.06 -0.18 -0.01 -0.04 0.11 0.00 -0.05 0.12 0.01 -0.04 0.12 -0.05 -0.04 0.13 -0.01 0.00 0.01 0.02 -0.06 0.11 0.04 -0.04 0.08 0.06 -0.01 -0.08 0.05 0.05 -0.14 0.11 -0.06 -0.09 -0.08 0.05 0.00 -0.14 0.06 0.07 -0.04 0.03 0.01 -0.09 -0.12 0.18 -0.17 -0.11 0.14 -0.05 -0.16 0.26 -0.12 -0.14 0.21 0.10 -0.05 -0.09 0.16 -0.06 -0.16 0.11 -0.12 -0.03 0.05 0.00 -0.08 -0.12 0.11 -0.10 -0.05 0.12 -0.17 -0.19 0.15 -0.11 -0.14 0.13 -0.11 0.11 -0.08 0.15 0.03 0.04 -0.01 0.03 0.02 -0.02 0.01 -0.04 -0.05 0.04 0.05 0.04 0.07 0.15 0.09 0.11 0.21 0.19 -0.04 -0.12 -0.11 -0.01 -0.09 -0.13 -0.04 -0.11 -0.09 -0.12 -0.13 0.15 -0.12 -0.29 -0.26 0.11 0.08 -0.16 -0.02 -0.11 -0.17 0.03 -0.14 -0.06 -0.05 0.02 -0.22 -0.05 -0.21 -0.27 -0.00 0.01 0.05 -0.04 -0.01 -0.01 -0.09 0.06 -0.05 -0.00 0.04 0.09 0.02 0.03 0.12 0.00 0.03 0.08 -0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.00 0.02 0.00 -0.06 -0.12 -0.07 -0.10 -0.13 -0.12 -0.08 -0.14 -0.10 -0.00 -0.19 -0.03 -0.04 0.07 0.10 -0.06 0.09 0.15 -0.07 0.10 0.06 -0.03 0.06 0.10 -0.00 -0.01 0.04 -0.01 -0.00 0.05 -0.00 -0.02 0.03 0.00 -0.02 0.06 -0.01 0.00 0.04 -0.09 -0.01 -0.00 -0.09 0.02 -0.02 -0.12 0.02 -0.03 -0.05 0.07 -0.01 -0.04 0.02 0.05 -0.02 0.06 -0.02 -0.05 0.13 0.00 -0.14 -0.10 -0.05 0.01 0.21 0.04 0.10 0.19 0.02 0.01 0.29 0.07 -0.04 0.23 0.05 -0.16 -0.18 -0.06 -0.09 -0.22 -0.03 -0.20 -0.14 -0.08 -0.21 -0.24 -0.10 0.09 -0.06 -0.00 0.08 -0.09 0.00 0.07 -0.15 0.07 0.11 -0.04 -0.00 0.14 -0.01 0.01 0.13 -0.07 -0.02 0.05 -0.04 -0.02 0.04 -0.11 -0.06 -0.04 0.02 -0.03 0.12 0.01 0.03 0.14 0.05 0.14 0.10 -0.05 0.01 0.15 0.09 -0.05 0.07 -0.03 0.02 0.11 -0.02 0.01 0.04 -0.08 0.03 0.03 0.02 0.05 0.11 0.01 0.04 0.10 0.07 0.08 0.08 0.02 0.04 0.18 -0.02 0.05 0.05 -0.12 -0.07 -0.01 0.02 0.02 -0.02 -0.01 -0.01 -0.03 -0.04 -0.03 -0.03 -0.02 -0.02 0.01 0.08 0.07 -0.01 0.01 0.01 -0.06 -0.08 -0.08 -0.02 -0.02 -0.02 -0.07 -0.10 -0.09 -0.11 -0.10 -0.04 -0.10 -0.16 -0.15 -0.01 -0.07 -0.11 -0.01 0.01 0.00 -0.02 0.01 0.09 0.02 0.09 -0.02 -0.03 -0.04 -0.04 -0.00 0.00 0.01 0.06 0.08 0.07 0.16 -0.01 0.12 -0.03 -0.03 -0.01 -0.09 -0.08 -0.04 -0.06 0.01 0.02 0.02 -0.04 -0.02 0.04 -0.04 -0.04 0.03 -0.03 -0.05 0.12 0.27 0.15 0.24 0.25 0.19 0.17 0.37 0.19 -0.00 0.36 0.11 0.04 -0.07 -0.05 0.04 -0.09 -0.09 0.10 -0.06 -0.01 0.05 -0.09 -0.08 0.01 -0.10 -0.01 -0.01 -0.12 -0.00 0.04 -0.12 -0.02 -0.02 -0.10 -0.00 -0.02 0.09 0.01 -0.03 -0.04 -0.06 -0.02 -0.00 -0.03 -0.04 -0.05 -0.05 0.00 0.05 0.03 -0.08 -0.16 -0.17 0.09 0.21 0.18 -0.05 -0.06 -0.07 0.01 0.10 0.07 0.02 0.08 0.06 0.06 0.03 0.38 -0.06 -0.07 -0.09 0.12 0.39 -0.01 0.02 0.10 0.08 -0.03 0.15 -0.07 0.03 -0.06 0.14 0.07 0.23 0.20 -0.02 -0.09 -0.03 -0.01 -0.07 -0.03 0.01 -0.13 0.03 0.00 -0.04 0.02 -0.01 -0.08 0.05 0.01 -0.02 0.09 -0.02 -0.09 -0.05 -0.02 -0.16 -0.11 -0.07 -0.07 -0.11 0.05 0.05 -0.01 0.10 0.08 0.09 0.04 0.03 -0.02 0.06 0.13 -0.08 0.03 0.03 -0.02 0.03 0.06 0.02 0.04 0.08 -0.03 0.02 0.01 -0.07 -0.00 -0.12 -0.01 -0.00 -0.06 0.02 -0.01 -0.15 -0.07 0.01 -0.17 0.04 -0.07 -0.08 -0.09 0.02 0.04 0.01 -0.01 -0.02 -0.05 -0.04 -0.07 -0.09 0.01 0.01 -0.03 0.06 0.18 0.13 0.02 0.01 -0.03 0.03 0.06 0.01 -0.01 -0.03 -0.06 0.07 0.14 0.07 0.16 0.12 0.07 0.09 0.19 0.12 0.01 0.18 0.09 0.06 0.14 0.07 -0.01 0.17 0.35 0.22 0.37 0.00 0.02 0.03 -0.02 -0.04 -0.09 -0.01 -0.01 -0.03 0.00 0.02 0.01 -0.05 -0.04 -0.06 0.02 -0.07 -0.11 0.03 -0.05 -0.04 0.07 -0.04 -0.11 -0.05 -0.05 -0.14 -0.07 -0.02 -0.11 -0.12 -0.04 -0.08 0.00 -0.06 -0.10 -0.06 -0.03 -0.05 0.02 -0.07 -0.12 0.04 -0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.05 -0.06 -0.07 -0.17 -0.07 -0.06 -0.16 -0.08 -0.07 -0.21 -0.12 -0.12 -0.20 -0.03 -0.00 0.00 0.07 -0.01 -0.04 0.02 -0.02 -0.03 -0.02 -0.05 -0.08 -0.05 -0.03 -0.03 0.00 0.02 -0.04 0.04 -0.04 -0.03 0.01 -0.01 -0.03 0.03 -0.05 -0.06 0.04 -0.03 -0.05 0.06 -0.03 -0.04 0.06 -0.00 -0.06 0.09 -0.05 -0.05 0.07 -0.04 -0.10 0.08 -0.01 -0.12 0.11 -0.02 -0.08 0.07 -0.09 -0.12 0.08 0.02 0.03 -0.02 0.05 0.09 -0.01 0.07 0.16 -0.09 0.07 0.12 0.07 0.03 0.04 0.09 0.09 0.15 0.19 -0.01 -0.01 -0.10 -0.04 -0.05 -0.10 0.02 0.00 -0.15 0.00 0.00 -0.03 -0.02 -0.03 -0.13 0.03 0.04 -0.01 -0.02 -0.07 0.04 0.12 0.25 -0.03 0.10 0.30 0.07 0.17 0.37 -0.07 0.14 0.18 -0.14 -0.05 -0.07 -0.15 -0.01 -0.02 -0.17 -0.08 -0.11 -0.23 -0.10 -0.12 -0.07 0.07 0.13 0.08 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.02 0.01 -0.02 -0.03 -0.03 -0.01 0.04 0.03 -0.01 0.02 0.01 -0.02 0.02 0.01 -0.02 0.01 0.02 -0.03 0.01 0.05 -0.02 -0.02 -0.00 -0.00 0.03 0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.05 -0.04 -0.07 0.03 -0.02 0.03 0.05 0.03 0.05 0.00 0.10 0.17 0.03 0.17 0.36 -0.18 -0.04 -0.02 -0.04 -0.06 -0.03 -0.05 -0.08 0.01 -0.07 0.07 -0.01 -0.03 0.09 -0.00 -0.05 0.06 0.02 -0.04 -0.04 -0.09 0.00 -0.09 -0.21 -0.33 0.05 0.09 0.08 -0.17 -0.32 0.24 -0.02 -0.11 -0.01 -0.03 -0.15 -0.07 -0.00 -0.14 0.02 -0.01 -0.10 0.02 0.07 -0.06 0.01 0.04 -0.07 0.04 0.11 -0.09 0.00 0.06 -0.07 0.02 0.19 0.28 0.29 -0.01 0.00 0.03 -0.01 -0.02 0.03 -0.00 0.00 0.05 0.00 -0.01 0.02 -0.03 0.01 0.03 0.03 -0.02 0.01 -0.01 0.02 0.00 0.01 0.01 0.01 0.01 0.03 -0.05 0.03 0.03 -0.11 -0.00 0.09 -0.05 0.02 -0.02 -0.05 -0.01 0.00 -0.05 -0.01 0.01 -0.12 -0.06 -0.04 -0.04 0.03 0.03 -0.04 -0.04 0.02 0.05 -0.08 0.02 -0.01 -0.12 0.04 -0.01 -0.06 -0.01 0.02 -0.25 -0.17 -0.05 -0.10 0.12 0.22 -0.01 -0.00 0.07 0.03 0.02 0.05 0.00 0.01 0.09 -0.03 -0.01 -0.09 -0.03 -0.01 -0.08 -0.08 -0.03 -0.16 0.04 -0.04 -0.10 0.22 -0.01 -0.16 0.21 -0.03 -0.19 0.41 0.13 -0.09 0.25 -0.12 -0.35 0.01 -0.04 0.11 -0.05 -0.11 0.14 0.08 -0.04 0.17 0.00 0.01 0.07 -0.10 0.02 -0.03 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.03 -0.06 -0.06 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.04 -0.13 -0.01 0.60 -0.16 -0.34 -0.32 0.35 0.47 -0.11 -0.01 -0.02 -0.01 0.01 -0.02 -0.06 -0.03 -0.06 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.02 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 0.02 0.02 -0.01 0.03 -0.01 0.00 0.01 0.00 0.07 0.07 -0.08 0.05 0.12 -0.13 0.06 0.13 -0.12 -0.00 0.09 -0.09 0.18 0.04 -0.05 -0.11 0.12 -0.07 0.06 -0.02 -0.00 -0.05 0.04 0.01 -0.05 -0.11 0.15 -0.12 -0.09 0.10 0.07 -0.18 0.28 -0.21 -0.15 0.20 -0.03 -0.13 0.14 0.03 -0.16 -0.01 0.02 -0.36 0.22 -0.13 -0.02 0.33 -0.02 -0.01 0.03 -0.06 -0.04 0.00 -0.09 -0.08 0.05 -0.03 -0.03 -0.01 -0.09 -0.06 -0.04 -0.05 -0.01 0.03 -0.02 -0.00 0.03 -0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.00 -0.02 -0.00 0.02 0.06 -0.05 -0.05 -0.06 0.04 0.04 -0.07 0.04 -0.06 -0.05 0.09 -0.07 -0.10 0.09 -0.09 0.01 0.02 -0.05 -0.08 -0.00 -0.02 0.07 -0.03 -0.02 0.09 0.02 -0.02 0.08 0.01 -0.02 0.06 -0.08 -0.07 -0.06 -0.00 -0.02 -0.03 0.01 0.02 0.00 0.01 0.03 0.01 0.00 0.02 0.00 -0.00 -0.06 -0.05 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.02 -0.02 0.00 -0.07 -0.02 0.06 -0.03 -0.09 -0.04 0.04 0.01 -0.01 0.01 0.02 0.04 0.12 -0.08 0.59 0.09 0.55 -0.14 -0.17 -0.37 -0.28 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.01 0.01 0.02 0.00 -0.02 0.02 0.00 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.03 0.03 0.02 0.05 0.01 0.03 0.07 0.03 0.03 0.06 0.05 0.02 0.04 -0.00 0.01 0.01 -0.01 -0.05 -0.03 -0.00 -0.02 -0.01 -0.01 -0.03 -0.02 0.01 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 0.02 0.00 0.01 -0.03 -0.10 -0.08 0.00 -0.02 -0.00 -0.02 -0.01 0.02 -0.00 -0.04 -0.02 0.03 -0.01 -0.01 0.03 0.04 0.04 -0.14 0.15 -0.11 0.17 -0.16 0.12 0.12 0.25 0.22 -0.05 -0.05 -0.09 0.00 -0.02 -0.00 0.09 -0.03 -0.03 -0.01 0.01 -0.04 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.02 -0.06 -0.12 -0.13 -0.01 -0.02 -0.07 0.00 0.11 -0.04 -0.07 -0.03 0.05 0.15 0.24 -0.29 -0.04 0.20 -0.02 0.12 -0.07 -0.03 0.17 0.01 -0.04 0.18 -0.12 -0.02 0.10 -0.12 0.11 0.06 0.15 0.04 0.14 0.28 0.13 0.08 0.19 0.29 0.02 0.13 0.03 -0.01 0.04 -0.03 -0.04 -0.04 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 0.07 0.06 -0.02 -0.02 -0.02 0.00 0.03 0.02 0.07 0.17 0.15 -0.05 -0.10 -0.09 -0.05 -0.09 -0.10 -0.36 -0.02 -0.00 -0.16 -0.31 -0.32 0.26 -0.14 -0.18 0.02 0.06 0.06 -0.16 0.17 -0.05 0.18 -0.11 0.12 0.09 0.25 0.22 0.03 0.02 0.05 -0.00 0.00 0.00 -0.04 -0.00 0.02 0.02 -0.00 0.02 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.03 -0.00 -0.01 0.04 -0.04 0.05 0.00 -0.06 0.03 0.05 0.03 -0.02 -0.08 -0.13 0.17 0.04 -0.12 0.03 -0.06 0.03 0.04 -0.08 -0.02 0.04 -0.09 0.06 0.02 -0.04 0.05 -0.04 -0.02 -0.05 -0.00 0.03 -0.07 -0.09 -0.05 -0.12 -0.08 -0.06 0.01 -0.02 -0.01 -0.03 0.01 0.04 0.03 -0.04 -0.10 -0.10 -0.05 -0.11 -0.10 0.03 0.01 0.01 0.01 0.04 0.03 0.02 0.01 0.01 0.07 0.10 0.10 0.06 0.15 0.13 -0.00 -0.06 -0.05 -0.17 -0.01 -0.05 -0.05 -0.15 -0.15 0.15 -0.13 -0.09 -0.04 -0.06 -0.08 0.16 -0.18 -0.07 -0.26 0.04 -0.12 -0.08 -0.21 -0.21 -0.02 -0.01 -0.03 -0.02 -0.04 -0.01 -0.01 -0.08 0.03 0.01 0.00 -0.04 0.03 0.03 -0.03 0.03 -0.02 -0.05 -0.05 -0.05 -0.09 -0.04 -0.10 -0.14 -0.06 0.08 -0.11 -0.04 -0.00 0.05 -0.03 -0.01 0.04 -0.00 0.03 0.11 -0.12 0.02 0.06 -0.03 0.03 -0.03 0.01 0.05 -0.03 -0.06 -0.01 -0.03 -0.06 0.07 -0.01 0.03 -0.06 0.05 0.07 0.24 0.17 -0.08 -0.16 -0.17 0.17 -0.30 0.26 -0.01 -0.07 -0.04 0.01 -0.01 0.01 0.03 0.05 0.06 -0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.03 0.00 -0.04 -0.02 0.00 0.02 0.02 0.06 -0.00 0.02 0.02 0.04 0.04 -0.04 0.05 0.03 0.02 0.01 -0.00 -0.03 0.04 -0.01 0.05 0.00 0.00 0.04 0.04 0.01 -0.01 0.04 0.02 -0.01 0.02 0.01 -0.04 0.03 0.01 0.02 0.03 -0.02 0.03 0.08 -0.05 0.04 -0.01 -0.06 -0.03 0.03 -0.03 -0.04 -0.05 -0.08 -0.06 0.03 -0.09 -0.01 0.00 -0.02 -0.04 0.04 0.04 -0.06 -0.08 -0.07 0.09 0.02 -0.07 0.02 -0.03 0.00 0.14 -0.04 -0.14 0.01 -0.19 0.10 -0.06 0.09 0.05 -0.00 -0.02 0.04 0.14 0.44 0.12 -0.24 -0.18 -0.36 0.10 -0.38 0.42 -0.01 0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.03 0.01 -0.03 0.02 -0.01 0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.05 0.02 -0.03 -0.01 -0.02 -0.02 -0.01 -0.03 0.02 -0.02 0.04 0.02 0.00 0.03 0.04 -0.04 0.05 -0.04 -0.03 0.02 -0.05 -0.04 0.02 -0.05 -0.02 0.02 0.03 0.03 -0.06 0.25 -0.20 -0.39 0.20 0.49 0.03 -0.32 -0.12 0.18 0.04 -0.01 0.03 0.25 0.01 -0.14 0.02 -0.24 0.17 -0.12 0.17 0.05 -0.03 0.06 -0.02 0.03 0.11 -0.05 -0.11 0.10 -0.02 0.01 0.05 -0.02 -0.08 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 -0.00 0.02 0.00 -0.01 -0.02 -0.04 0.02 -0.04 -0.09 0.03 -0.05 0.01 0.05 -0.01 -0.00 0.02 -0.03 -0.01 0.04 -0.02 -0.01 0.02 0.03 0.00 -0.01 0.08 -0.06 -0.10 0.07 0.12 0.01 -0.06 -0.04 0.05 0.00 -0.03 0.01 -0.39 -0.09 0.30 0.07 0.40 -0.21 0.30 -0.38 -0.06 -0.01 0.07 -0.02 0.12 0.31 -0.04 -0.20 0.04 -0.20 0.05 -0.09 0.14 -0.01 0.01 0.01 0.02 0.09 -0.11 0.04 -0.02 0.00 0.19 -0.05 0.01 -0.04 -0.08 0.11 -0.01 0.11 -0.11 -0.07 -0.08 0.11 -0.06 -0.05 0.08 -0.01 0.08 -0.09 0.09 0.08 -0.13 0.23 0.05 -0.16 -0.05 0.24 -0.24 0.25 0.06 -0.17 0.02 -0.12 0.13 0.15 -0.20 0.19 0.15 -0.20 0.16 -0.21 -0.15 0.25 0.01 0.01 -0.00 -0.02 -0.03 -0.02 -0.05 -0.06 0.02 0.01 0.01 -0.01 0.02 0.03 -0.01 0.02 -0.00 -0.02 0.03 0.02 0.03 0.04 0.07 0.06 0.07 -0.00 0.06 -0.02 0.01 0.00 0.06 -0.07 -0.11 0.06 0.17 0.06 -0.17 -0.03 0.08 0.00 0.01 0.00 0.04 0.01 -0.03 -0.01 -0.04 0.02 -0.02 0.04 0.02 -0.00 -0.02 -0.00 0.04 0.03 -0.02 -0.04 -0.06 -0.09 -0.04 -0.08 0.07 -0.03 -0.06 -0.07 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.07 -0.04 0.00 -0.02 0.01 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 0.04 -0.00 0.02 -0.00 -0.01 0.04 -0.01 -0.02 0.01 0.02 -0.02 0.04 -0.01 -0.02 0.00 -0.03 0.02 0.05 -0.06 0.03 0.00 -0.04 0.03 -0.05 -0.05 0.04 -0.05 -0.10 -0.01 0.06 0.10 0.05 0.19 0.22 -0.12 -0.04 -0.06 0.04 -0.06 -0.09 0.05 -0.04 -0.04 0.10 -0.10 -0.07 -0.05 -0.15 -0.18 -0.10 -0.19 -0.06 -0.10 0.07 -0.00 -0.04 -0.05 0.11 0.12 -0.09 -0.26 -0.19 0.38 0.02 -0.15 -0.01 0.00 -0.00 0.13 0.05 -0.06 0.00 -0.08 0.06 -0.10 0.09 -0.05 -0.00 0.12 0.01 -0.01 0.18 0.05 -0.08 0.23 0.12 0.18 0.15 -0.08 0.04 0.23 0.24 -0.11 0.07 -0.03 -0.02 -0.03 0.06 0.01 0.06 0.11 0.13 -0.01 -0.05 -0.27 0.15 -0.05 0.30 -0.06 -0.07 0.14 -0.02 -0.07 -0.13 0.07 -0.05 0.03 -0.13 0.12 -0.07 -0.11 0.14 0.15 -0.26 0.21 -0.10 -0.12 0.15 -0.12 -0.04 0.11 -0.05 -0.09 0.15 -0.02 -0.09 0.13 -0.25 -0.06 0.18 0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.03 0.01 0.01 -0.03 0.01 -0.03 -0.04 0.06 0.04 0.09 0.10 0.16 0.16 0.11 -0.04 0.17 0.02 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.03 -0.02 0.05 -0.01 -0.01 -0.03 0.04 -0.04 0.02 0.08 -0.02 -0.06 0.02 -0.06 -0.07 0.07 -0.06 -0.02 -0.03 0.01 0.07 0.05 -0.05 -0.09 -0.11 -0.16 -0.12 -0.12 0.15 0.02 -0.00 0.01 0.01 -0.01 0.00 -0.02 -0.04 -0.05 0.04 0.12 0.05 -0.02 0.00 -0.01 0.05 -0.03 0.01 -0.04 0.03 0.02 -0.02 0.02 0.01 0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.03 0.02 -0.02 -0.03 0.02 -0.03 0.00 0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.04 0.02 -0.03 -0.01 -0.04 0.00 0.05 0.01 0.06 0.09 0.05 -0.00 -0.02 -0.08 -0.07 -0.00 -0.04 -0.07 -0.00 -0.10 -0.06 0.06 0.00 0.16 0.10 0.22 0.31 0.16 -0.03 0.30 0.10 -0.03 -0.02 0.13 -0.05 -0.04 0.05 0.00 -0.11 0.18 -0.08 -0.00 -0.09 0.11 -0.12 0.11 0.26 -0.05 -0.18 0.04 -0.15 -0.25 0.24 -0.20 -0.05 -0.02 0.02 0.10 0.09 -0.09 -0.19 -0.08 -0.17 -0.16 -0.12 0.17 0.04 0.05 0.11 -0.00 0.00 0.00 0.01 0.02 0.02 -0.02 -0.04 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.04 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 0.04 0.04 0.00 -0.01 0.09 -0.02 0.00 0.08 0.09 0.03 -0.11 0.16 0.20 -0.16 0.18 -0.10 -0.21 -0.12 0.04 -0.05 -0.12 -0.08 -0.15 -0.15 0.08 -0.12 0.13 -0.03 -0.05 0.28 -0.15 -0.18 0.10 0.18 -0.17 0.13 -0.14 0.04 -0.02 0.01 -0.03 -0.20 -0.01 0.12 -0.09 0.13 -0.17 0.10 -0.09 0.05 -0.09 -0.05 0.10 -0.26 -0.21 0.20 0.13 -0.07 0.24 -0.09 0.04 -0.00 -0.01 -0.01 0.07 -0.05 0.03 0.00 0.03 0.07 -0.01 0.03 0.06 -0.02 0.05 -0.02 -0.00 0.08 -0.05 0.01 -0.09 0.02 0.01 0.13 -0.14 0.05 -0.19 -0.00 0.06 0.26 -0.07 -0.07 0.37 -0.09 -0.10 0.15 0.07 -0.15 0.37 -0.07 -0.10 -0.23 0.14 -0.05 -0.35 0.21 -0.09 -0.30 0.20 -0.07 -0.07 0.17 -0.13 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.03 -0.03 0.01 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.03 0.03 -0.02 -0.01 0.01 -0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.10 -0.13 0.03 -0.01 -0.00 0.29 -0.13 -0.01 -0.04 -0.09 0.13 0.36 -0.06 -0.08 0.30 -0.22 0.06 -0.15 0.06 0.02 -0.15 0.07 -0.02 -0.22 0.05 0.06 -0.26 0.06 0.08 -0.17 -0.00 0.10 -0.27 0.04 0.08 -0.19 0.12 -0.05 -0.23 0.15 -0.09 -0.22 0.15 -0.06 -0.12 0.14 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.02 0.03 -0.01 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.02 -0.00 0.02 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.03 0.07 0.03 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.11 -0.06 -0.00 0.09 -0.08 0.13 0.21 -0.24 0.17 0.01 -0.04 0.30 0.23 -0.08 0.33 -0.21 -0.14 -0.01 -0.03 0.10 0.02 0.10 0.18 0.01 -0.12 0.21 -0.11 0.09 -0.04 -0.23 0.17 0.04 -0.10 -0.06 0.04 -0.10 0.15 -0.09 0.07 -0.02 0.06 -0.08 -0.09 0.10 0.02 0.01 -0.01 0.18 -0.09 0.18 -0.06 -0.03 0.06 -0.04 -0.05 0.02 -0.06 -0.05 0.04 -0.13 -0.02 0.08 -0.02 0.22 0.13 -0.00 0.02 0.02 0.02 0.03 0.03 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.20 -0.12 0.05 0.07 -0.22 0.08 0.07 0.07 -0.08 -0.06 0.14 0.20 -0.20 0.20 -0.27 -0.19 0.04 -0.16 -0.00 0.01 -0.23 -0.04 0.04 -0.04 -0.11 -0.09 0.05 -0.03 -0.05 0.05 -0.01 -0.12 0.07 -0.07 -0.07 0.06 -0.04 -0.03 0.02 -0.07 -0.00 0.16 0.14 -0.15 0.11 -0.23 -0.08 0.05 -0.13 0.12 -0.01 -0.08 0.23 0.06 -0.17 -0.07 0.18 0.04 0.27 0.07 -0.22 -0.14 0.04 0.04 -0.00 0.02 0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.02 0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.01 0.19 0.03 0.09 0.09 0.01 -0.14 0.01 0.06 -0.16 0.04 -0.17 0.03 -0.03 -0.29 0.04 -0.10 -0.02 0.04 -0.06 0.05 -0.03 -0.22 -0.13 -0.03 -0.10 0.22 -0.10 -0.05 0.04 -0.02 -0.23 0.12 0.01 0.09 -0.08 0.26 -0.27 0.13 -0.03 -0.03 0.00 -0.03 0.13 0.22 0.18 -0.16 0.05 -0.18 -0.18 0.11 -0.17 -0.11 0.01 0.06 -0.22 -0.04 0.16 0.04 -0.07 0.06 -0.14 -0.01 0.10 0.08 0.04 -0.11 -0.01 0.04 0.02 -0.02 -0.07 0.05 0.32 0.67 0.51 0.04 -0.00 0.01 0.02 -0.01 0.00 -0.03 0.01 0.01 0.01 0.02 -0.04 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 -0.04 0.01 0.01 0.03 -0.04 0.03 -0.05 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 -0.04 0.00 0.02 0.01 0.02 0.01 0.01 -0.01 -0.02 0.05 -0.01 -0.03 -0.01 0.03 -0.01 -0.03 0.01 -0.01 -0.03 0.06 0.01 -0.06 -0.08 -0.06 -0.05 0.09 0.09 0.07 -0.00 0.19 0.02 -0.01 0.00 0.00 0.00 0.02 0.04 -0.02 0.04 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.05 -0.05 -0.05 0.01 -0.01 0.02 0.02 -0.01 0.04 -0.01 -0.02 -0.01 -0.05 0.06 0.08 -0.03 0.04 0.07 0.17 -0.04 -0.06 0.03 -0.02 -0.02 0.11 -0.12 -0.13 0.25 -0.09 -0.02 0.41 -0.26 -0.08 0.17 0.01 0.12 -0.09 0.14 -0.06 -0.15 -0.04 0.06 0.04 0.08 -0.15 -0.02 -0.10 0.16 -0.10 0.07 -0.03 -0.23 0.09 0.06 0.09 -0.13 0.12 -0.30 0.12 0.03 -0.11 0.02 0.03 -0.26 0.11 -0.04 -0.28 0.14 -0.02 0.17 0.03 -0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 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 0.01 0.21 0.35 0.29 0.13 -0.01 -0.04 -0.05 -0.16 -0.15 -0.12 -0.33 -0.27 -0.09 -0.03 -0.14 0.01 0.06 0.12 0.05 0.10 0.03 -0.04 -0.16 0.01 -0.04 0.04 -0.00 -0.17 0.08 -0.02 -0.00 -0.07 -0.00 -0.03 -0.03 0.00 -0.04 -0.00 0.01 -0.22 0.10 0.03 -0.01 0.07 -0.02 0.14 0.06 -0.04 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.02 0.03 0.01 -0.01 0.00 -0.02 -0.05 0.00 -0.01 0.02 0.02 -0.03 -0.01 -0.03 -0.05 0.13 0.11 0.29 -0.14 -0.05 0.00 0.00 -0.00 -0.04 0.01 -0.03 0.01 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.00 0.00 0.01 0.02 0.03 -0.03 -0.01 -0.02 -0.01 0.02 0.02 -0.04 0.01 0.01 -0.13 0.12 0.17 0.01 0.04 0.10 0.17 -0.05 -0.00 -0.01 -0.00 -0.04 -0.04 -0.13 -0.11 0.02 0.01 0.07 0.13 0.28 0.24 -0.07 -0.14 -0.13 0.02 0.03 0.04 0.00 0.04 0.05 0.03 0.04 0.01 0.01 0.04 0.01 0.00 0.00 0.00 -0.05 0.02 -0.01 0.02 -0.04 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.04 -0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.04 -0.07 0.02 0.10 -0.06 -0.01 0.13 0.07 -0.13 0.01 -0.07 -0.31 0.01 -0.02 0.02 0.14 0.01 0.14 -0.07 0.01 0.12 -0.09 -0.05 -0.05 0.00 -0.06 0.03 -0.01 0.06 -0.04 -0.07 -0.18 0.12 -0.24 0.12 -0.05 0.01 0.04 -0.02 0.04 0.12 0.16 0.28 -0.17 -0.02 -0.15 -0.06 0.11 0.07 0.05 0.02 -0.05 -0.11 -0.05 0.10 0.29 -0.17 -0.14 -0.04 -0.07 0.09 -0.08 -0.00 0.06 0.03 0.17 0.16 -0.06 -0.12 -0.00 -0.14 -0.30 -0.11 0.11 0.14 0.16 0.02 -0.08 -0.02 -0.07 -0.04 -0.03 0.02 0.00 -0.09 -0.02 0.02 -0.10 0.01 -0.01 -0.01 -0.00 -0.01 0.04 0.09 -0.07 0.07 -0.09 0.05 0.02 -0.01 0.00 -0.01 0.02 -0.02 0.04 0.10 -0.04 0.01 -0.12 0.02 0.08 -0.03 -0.03 -0.09 -0.08 0.01 0.10 0.01 0.04 0.02 0.06 -0.11 0.01 -0.04 -0.28 0.03 -0.01 0.02 0.14 0.00 0.08 -0.06 0.04 0.25 0.06 0.11 0.15 0.03 -0.05 0.02 0.00 0.15 -0.06 -0.00 -0.17 0.16 -0.25 0.12 -0.01 -0.03 0.04 -0.01 0.05 0.09 0.11 0.21 -0.12 -0.03 -0.08 -0.02 0.08 0.09 0.04 0.01 -0.04 -0.09 -0.02 0.09 0.21 -0.12 -0.09 0.01 -0.07 0.06 -0.04 0.03 0.18 -0.06 -0.03 -0.01 -0.01 -0.08 0.19 -0.22 -0.53 -0.09 0.01 -0.13 -0.05 0.08 -0.06 0.05 -0.10 0.02 0.08 0.10 0.11 -0.13 -0.01 0.12 -0.12 0.02 0.00 -0.01 -0.15 0.04 0.05 0.19 -0.22 0.11 -0.13 0.01 0.04 -0.03 0.02 -0.00 0.11 -0.07 0.03 0.07 -0.07 0.03 -0.25 -0.00 0.12 0.01 0.00 0.04 0.04 0.00 -0.04 -0.02 -0.03 0.02 -0.04 0.04 0.00 0.07 0.18 0.00 0.03 -0.07 -0.11 0.02 -0.00 0.05 0.00 -0.18 -0.08 -0.09 -0.07 -0.10 0.02 -0.01 0.00 -0.09 0.03 -0.02 0.07 -0.08 0.11 -0.04 -0.01 0.03 -0.03 0.00 -0.02 0.00 -0.02 -0.10 0.09 0.04 0.07 -0.00 -0.06 -0.11 -0.01 0.01 0.03 0.07 -0.02 -0.08 -0.10 0.04 0.01 -0.10 0.05 0.01 0.00 -0.01 -0.10 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.05 -0.09 -0.05 -0.00 -0.02 -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 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.02 -0.02 -0.04 -0.01 -0.02 0.18 -0.21 0.04 0.05 -0.05 -0.25 -0.27 -0.09 -0.06 0.31 0.30 0.00 -0.03 0.03 0.01 -0.05 0.00 -0.00 -0.04 -0.01 -0.00 -0.02 -0.01 0.18 -0.01 0.19 0.05 0.09 0.03 -0.11 0.19 -0.14 0.01 0.01 -0.04 -0.18 -0.08 0.00 -0.28 -0.19 -0.16 0.07 0.11 0.36 -0.01 -0.01 0.01 0.05 0.02 -0.04 -0.10 0.05 0.03 0.01 0.02 -0.03 0.11 0.04 0.24 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.07 0.04 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.03 -0.07 -0.01 0.00 0.25 -0.32 -0.04 -0.01 0.03 0.14 0.17 0.07 0.01 -0.16 -0.19 0.00 0.05 -0.01 0.00 -0.00 -0.05 -0.02 0.06 -0.01 -0.01 -0.04 -0.00 0.32 -0.03 0.28 0.04 0.17 -0.01 -0.13 0.27 -0.22 -0.02 -0.01 0.01 0.10 0.03 -0.04 0.19 0.12 0.11 -0.04 -0.08 -0.24 0.02 0.01 -0.01 -0.01 -0.04 -0.00 0.08 -0.06 -0.05 -0.05 -0.01 0.03 0.17 0.07 0.39 -0.03 -0.04 -0.03 0.02 0.04 0.03 -0.11 -0.24 -0.15 0.00 0.01 -0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.00 0.01 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.03 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.03 -0.04 -0.03 -0.02 -0.03 -0.05 0.41 0.37 0.31 -0.24 0.06 0.02 -0.01 -0.01 0.01 0.01 0.03 0.05 0.00 0.05 -0.05 0.04 -0.02 0.00 0.00 0.01 0.04 0.02 0.01 0.03 0.02 0.02 -0.00 -0.00 -0.02 -0.03 -0.02 -0.05 -0.22 0.18 0.29 0.11 0.04 0.15 0.43 -0.13 -0.08 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.08 0.07 -0.03 -0.01 0.02 -0.06 -0.08 0.05 -0.06 -0.06 -0.05 -0.09 -0.18 0.02 -0.26 -0.12 -0.04 -0.18 0.00 -0.01 -0.01 0.16 0.03 -0.13 0.00 -0.01 -0.01 0.07 -0.05 0.03 0.04 -0.00 0.11 0.16 -0.09 0.19 -0.04 0.02 0.01 0.12 -0.02 0.14 0.30 0.30 0.50 -0.06 0.11 -0.10 -0.08 0.15 0.04 -0.02 -0.03 0.04 0.16 0.03 -0.13 -0.26 0.12 0.08 -0.00 0.08 -0.09 0.01 0.01 -0.07 0.10 -0.11 0.10 0.21 -0.08 -0.01 0.17 -0.03 0.01 0.14 0.00 -0.10 -0.06 -0.07 0.10 0.01 0.09 -0.09 -0.03 -0.13 0.15 0.06 0.11 -0.16 -0.18 0.10 -0.01 -0.01 0.07 -0.09 -0.36 0.31 -0.14 0.02 0.07 -0.06 -0.19 0.06 0.02 -0.02 -0.04 0.09 -0.04 -0.07 0.07 -0.48 0.04 0.18 0.03 0.00 -0.02 0.00 -0.00 0.02 0.04 -0.03 0.02 0.01 0.00 -0.00 0.03 -0.03 0.04 -0.02 0.03 -0.01 0.01 -0.01 -0.01 0.03 -0.09 -0.09 0.03 0.02 -0.05 -0.03 0.01 0.00 0.04 -0.02 -0.02 -0.09 0.06 -0.10 0.05 -0.02 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.03 0.03 0.01 0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.03 0.05 -0.01 -0.06 -0.12 0.05 0.02 -0.08 0.05 0.01 0.04 -0.03 -0.01 0.02 0.00 0.02 0.01 -0.03 -0.01 0.02 0.04 0.02 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.02 0.01 -0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.04 0.01 0.02 -0.09 -0.04 0.07 -0.03 0.02 -0.04 -0.15 0.10 -0.06 -0.01 0.01 0.03 -0.06 0.10 -0.09 0.13 -0.09 0.12 -0.05 0.07 0.02 -0.12 0.01 0.05 -0.12 0.01 0.05 0.12 -0.04 -0.01 -0.18 0.10 0.06 0.31 -0.24 0.40 -0.17 0.00 0.05 0.01 -0.00 -0.03 -0.08 -0.03 0.01 -0.11 -0.07 -0.09 0.02 0.04 0.10 0.10 0.03 -0.08 -0.06 -0.13 0.03 0.40 -0.22 -0.22 -0.06 -0.08 0.10 -0.22 0.12 -0.05 0.05 0.07 -0.09 -0.10 -0.26 0.33 -0.19 -0.46 0.23 0.01 0.08 -0.09 0.09 0.10 -0.15 0.01 0.15 -0.15 -0.05 -0.05 0.08 0.01 -0.07 0.07 -0.02 -0.02 0.03 0.16 -0.05 -0.07 -0.22 0.23 -0.12 0.19 -0.02 -0.03 -0.01 -0.03 0.03 -0.17 0.08 -0.05 -0.14 0.12 -0.02 0.29 -0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.03 -0.03 -0.00 0.05 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.03 -0.01 -0.01 -0.03 -0.06 0.02 0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.03 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.03 -0.06 -0.10 0.08 -0.03 -0.26 0.13 -0.02 0.13 -0.03 0.15 0.22 -0.06 0.27 0.16 -0.03 0.22 0.04 0.04 -0.07 0.27 0.18 -0.19 0.15 0.02 -0.06 0.07 -0.06 0.05 0.08 -0.02 0.14 0.14 -0.08 0.17 0.02 -0.02 0.04 -0.06 -0.07 -0.09 -0.03 -0.04 -0.09 -0.10 -0.05 -0.14 -0.10 -0.07 -0.19 -0.05 -0.04 0.06 0.14 0.10 -0.09 -0.33 0.17 0.16 0.04 0.09 -0.13 -0.15 0.07 -0.10 -0.20 0.09 -0.03 0.02 0.04 0.01 -0.02 -0.07 -0.07 0.20 -0.08 -0.04 0.03 -0.02 0.01 -0.03 0.01 0.01 0.15 -0.14 0.07 -0.20 0.01 0.09 -0.20 0.16 -0.06 -0.20 0.15 -0.02 -0.14 0.09 -0.02 -0.22 0.14 -0.05 0.25 -0.03 -0.08 0.25 -0.04 -0.04 0.25 -0.07 -0.07 0.17 -0.04 -0.03 0.02 0.01 -0.01 -0.07 0.03 -0.00 -0.05 0.05 -0.03 0.00 -0.07 -0.04 0.06 -0.12 0.04 -0.03 -0.03 -0.02 0.01 -0.04 -0.05 0.06 0.09 0.02 -0.01 -0.06 0.05 0.03 -0.01 0.02 0.01 0.00 0.05 0.05 -0.05 0.07 0.02 -0.05 0.05 -0.00 0.07 0.03 -0.10 -0.11 -0.18 0.12 -0.02 0.19 0.13 -0.05 0.09 0.01 0.04 0.03 0.00 -0.07 -0.03 0.00 -0.04 -0.08 -0.22 0.05 0.10 -0.09 0.03 -0.03 0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 -0.01 0.03 -0.00 -0.01 0.03 -0.03 0.01 0.02 -0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.03 0.01 0.01 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.04 0.01 0.10 -0.13 0.06 0.08 0.01 -0.12 -0.11 0.08 -0.30 0.09 -0.09 0.01 -0.03 0.00 0.02 -0.03 0.07 0.07 -0.06 0.03 0.06 -0.02 0.04 -0.01 -0.07 -0.20 0.13 0.03 0.19 -0.13 0.23 -0.25 0.08 -0.05 -0.02 0.12 0.06 -0.12 -0.17 -0.32 0.28 0.01 0.40 0.22 -0.11 0.13 -0.00 -0.02 0.03 0.11 0.01 -0.08 -0.14 0.06 0.04 -0.00 0.05 -0.06 -0.14 0.04 0.07 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 0.01 -0.04 0.01 0.01 -0.04 0.03 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.00 -0.03 0.02 -0.01 0.04 -0.01 -0.01 0.03 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.00 -0.03 -0.01 -0.00 0.08 -0.10 0.09 0.20 -0.07 0.02 0.04 0.06 0.02 -0.00 -0.04 0.05 -0.06 0.16 0.02 -0.09 0.14 0.06 -0.08 0.07 -0.03 -0.09 0.12 0.01 -0.01 0.06 -0.10 -0.30 0.14 -0.16 0.05 -0.09 0.06 -0.21 0.05 -0.04 -0.03 -0.06 -0.01 0.13 0.09 0.10 -0.02 0.07 -0.09 -0.15 -0.02 -0.21 0.06 -0.13 -0.02 0.32 0.08 -0.20 -0.19 0.11 0.13 0.33 0.03 -0.29 0.02 -0.00 0.20 -0.01 0.01 0.00 0.02 -0.00 -0.00 0.14 -0.07 -0.02 -0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.02 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.01 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.06 0.02 0.14 -0.16 -0.03 0.27 0.02 0.08 0.01 -0.02 0.01 0.03 -0.04 0.13 -0.03 0.04 -0.10 -0.08 0.13 0.11 0.02 0.09 -0.26 0.05 -0.02 -0.02 -0.12 -0.13 0.12 0.09 0.16 0.00 0.17 -0.37 0.22 -0.20 -0.01 -0.07 -0.00 0.15 0.12 0.14 -0.04 0.08 -0.12 -0.15 0.01 -0.17 -0.01 0.09 0.04 -0.11 -0.11 0.04 0.04 -0.07 -0.12 -0.32 0.04 0.20 0.10 -0.12 -0.04 -0.04 0.02 0.01 0.05 -0.05 -0.01 0.58 -0.19 0.02 -0.06 0.03 -0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 -0.01 0.02 -0.01 -0.05 0.01 0.01 0.01 -0.02 0.02 0.07 -0.03 -0.02 -0.03 0.03 -0.02 0.10 -0.04 -0.00 0.05 0.00 -0.03 0.08 -0.02 0.01 0.08 -0.04 -0.01 -0.04 -0.00 0.02 -0.05 0.01 0.01 0.09 0.01 0.00 -0.02 -0.07 0.13 -0.06 -0.07 0.05 -0.01 0.18 -0.08 0.19 -0.30 0.11 0.03 0.06 0.00 0.06 -0.06 -0.14 0.04 0.04 -0.09 -0.04 -0.02 -0.03 0.05 -0.01 0.05 -0.01 0.09 -0.03 -0.08 0.12 -0.12 0.04 0.05 -0.03 -0.17 -0.08 -0.03 -0.10 -0.15 -0.02 0.13 0.06 0.25 -0.03 -0.02 -0.01 -0.01 0.09 0.03 -0.04 0.05 0.08 0.11 -0.00 -0.07 0.16 -0.10 -0.10 -0.06 0.03 0.01 0.07 -0.02 0.00 0.64 -0.32 -0.05 -0.05 0.02 -0.01 -0.01 -0.02 0.03 0.01 0.03 -0.03 -0.05 0.04 -0.01 -0.03 0.00 0.01 0.04 -0.05 0.03 0.09 -0.05 -0.02 -0.03 0.03 -0.02 0.11 -0.04 0.01 0.03 0.00 -0.03 0.09 -0.03 0.02 0.10 -0.05 -0.00 -0.04 0.00 0.03 0.04 -0.01 0.00 -0.09 -0.02 -0.03 0.09 0.06 -0.19 0.04 0.05 -0.04 0.00 -0.14 0.05 -0.14 0.22 -0.08 -0.04 -0.03 0.01 -0.07 0.01 0.08 0.01 -0.01 0.04 0.04 0.03 0.05 -0.04 -0.01 -0.09 -0.02 -0.09 -0.01 0.14 -0.15 0.15 -0.03 -0.02 0.03 0.13 0.06 0.00 0.07 0.10 0.03 -0.08 -0.05 -0.17 0.03 0.01 0.00 0.04 -0.06 -0.04 0.03 -0.03 -0.05 -0.07 0.01 0.03 -0.17 0.12 0.12 0.03 -0.01 0.01 -0.01 -0.04 -0.00 0.06 0.11 0.10 -0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 -0.04 0.01 0.00 -0.02 0.02 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.03 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.03 -0.06 -0.03 -0.06 0.02 0.04 -0.15 0.07 0.03 -0.01 0.06 -0.05 -0.01 -0.05 0.02 -0.06 0.10 -0.07 0.15 0.03 0.09 -0.05 -0.49 -0.16 0.02 0.16 -0.22 0.03 -0.01 -0.01 -0.05 0.04 0.04 0.08 -0.07 0.11 -0.08 0.01 0.01 -0.00 -0.02 0.01 0.09 0.05 0.06 0.03 0.07 -0.01 -0.05 0.01 -0.05 -0.11 0.00 -0.07 -0.32 0.22 0.30 0.11 0.07 0.19 0.30 -0.15 -0.03 -0.17 0.07 0.03 0.01 0.00 0.01 0.01 -0.00 -0.00 0.07 -0.05 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.03 0.05 0.15 -0.02 -0.26 -0.01 0.24 0.07 0.00 -0.04 0.02 -0.19 0.06 -0.08 0.17 0.00 -0.09 -0.00 0.09 -0.23 -0.11 0.13 -0.21 0.06 0.09 -0.04 -0.09 0.02 0.30 -0.11 0.27 0.01 0.24 -0.03 -0.01 0.16 -0.19 -0.04 -0.01 0.03 0.08 0.01 -0.06 0.11 0.09 0.10 -0.03 -0.08 -0.14 0.05 -0.04 -0.04 0.09 -0.03 -0.07 0.08 -0.03 -0.02 0.14 -0.05 -0.06 0.12 -0.11 -0.39 -0.02 0.01 -0.00 -0.01 0.00 0.00 0.08 -0.03 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.05 0.02 -0.00 -0.00 -0.06 -0.08 -0.10 0.48 -0.29 0.32 0.12 0.20 0.23 -0.38 0.53 -0.09 -0.02 -0.01 0.00 -0.07 0.02 0.02 0.04 0.03 -0.01 0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.16 -0.06 -0.00 -0.04 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.04 -0.04 0.00 0.08 0.03 0.03 -0.01 0.05 -0.01 -0.15 0.09 -0.03 0.06 -0.12 -0.00 -0.01 -0.10 0.01 -0.08 -0.11 -0.05 -0.55 0.16 0.31 0.56 0.14 -0.12 0.18 0.22 0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.10 -0.06 0.01 0.05 -0.02 -0.00 -0.41 0.18 0.02 0.10 -0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.00 0.01 -0.10 0.08 -0.02 -0.12 0.05 0.06 0.03 -0.10 0.05 0.22 -0.13 -0.03 -0.17 0.22 -0.05 0.12 0.09 -0.01 0.06 -0.03 -0.13 -0.17 0.06 0.30 0.52 -0.07 -0.09 -0.20 0.16 0.24 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -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 -0.01 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 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.04 0.01 0.00 0.01 0.02 -0.02 0.01 0.02 -0.03 0.04 -0.02 0.00 -0.00 -0.02 0.03 -0.01 -0.02 0.03 0.03 0.04 -0.06 0.00 0.05 -0.06 -0.07 -0.04 0.08 0.26 -0.09 -0.19 -0.36 0.31 -0.13 0.35 0.02 -0.05 0.02 -0.08 0.08 -0.28 0.12 -0.16 -0.20 0.26 -0.05 0.46 -0.04 -0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.04 0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 -0.00 -0.04 0.00 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.03 0.12 0.00 -0.07 0.09 -0.09 0.06 -0.11 -0.00 0.06 0.27 -0.07 -0.20 -0.33 0.27 -0.11 0.36 0.02 -0.07 -0.08 0.09 -0.06 0.30 -0.15 0.16 0.21 -0.28 0.07 -0.43 0.05 0.13 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 -0.01 0.01 0.02 0.01 0.01 -0.05 -0.04 0.05 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 0.01 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 0.01 -0.00 0.01 -0.01 -0.03 0.01 0.01 -0.02 0.01 0.01 0.03 -0.02 -0.00 0.02 -0.01 0.01 0.01 -0.00 -0.01 0.13 -0.04 -0.10 -0.08 0.05 0.07 -0.01 0.01 0.06 -0.10 0.02 0.06 0.19 0.20 0.21 -0.17 -0.09 -0.36 -0.03 -0.01 0.01 -0.34 -0.03 0.29 -0.07 0.24 0.00 0.02 -0.03 -0.02 -0.02 0.04 0.11 0.07 0.03 0.04 -0.10 0.02 -0.02 0.10 0.00 -0.05 -0.15 -0.02 0.15 -0.23 -0.18 -0.22 0.03 0.18 0.22 0.02 -0.04 0.02 0.12 -0.01 -0.08 -0.08 0.02 0.02 -0.00 0.04 -0.06 -0.12 0.02 -0.02 -0.14 0.08 -0.03 0.02 0.04 -0.01 0.02 -0.07 -0.08 0.16 -0.06 -0.05 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.10 0.03 0.03 0.09 -0.05 0.02 0.05 -0.04 0.01 -0.11 0.02 0.01 -0.03 0.05 -0.04 -0.10 0.04 0.04 -0.05 0.01 0.01 0.09 -0.06 0.01 0.08 -0.05 0.03 0.04 0.01 -0.04 -0.10 0.12 -0.07 -0.02 -0.02 0.01 0.23 -0.09 -0.01 0.06 -0.05 0.04 0.04 -0.05 0.02 0.08 0.00 0.16 0.04 -0.08 0.09 0.15 -0.16 -0.09 -0.38 0.28 0.10 0.02 0.02 -0.05 -0.07 0.06 -0.02 0.07 -0.11 0.08 -0.06 -0.06 0.05 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.05 -0.10 -0.03 0.02 -0.07 -0.21 0.05 0.14 0.17 -0.00 0.05 0.11 -0.14 0.07 0.39 -0.20 0.07 0.08 -0.06 0.01 -0.00 0.00 0.03 0.01 -0.01 0.03 -0.10 0.02 0.02 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.06 -0.02 -0.01 -0.05 0.03 -0.01 -0.03 0.02 -0.01 0.06 -0.01 -0.02 0.02 -0.04 0.02 0.06 -0.02 -0.02 0.03 -0.01 -0.01 -0.05 0.04 -0.01 -0.05 0.03 -0.02 -0.03 -0.01 0.03 -0.04 0.09 -0.07 -0.03 -0.03 0.01 -0.21 0.13 -0.08 0.02 -0.04 0.02 0.15 -0.10 0.19 -0.01 -0.04 -0.04 -0.04 -0.10 0.05 -0.19 -0.06 0.23 0.17 0.32 -0.25 0.04 0.05 -0.01 -0.13 0.07 -0.12 0.02 -0.10 0.02 0.01 -0.10 0.12 0.02 0.00 -0.01 -0.04 -0.02 0.01 -0.02 -0.04 -0.01 0.02 0.02 0.04 0.02 0.03 -0.00 -0.01 -0.13 -0.04 0.05 -0.02 -0.05 -0.04 -0.04 0.09 0.53 -0.27 0.11 0.02 0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.04 -0.03 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.01 0.01 -0.02 -0.00 -0.38 0.18 -0.02 -0.02 -0.00 0.01 0.14 -0.04 0.19 -0.16 0.04 -0.22 -0.01 0.02 0.00 0.19 0.01 -0.21 -0.41 -0.37 0.42 0.01 0.04 0.01 -0.03 0.00 -0.10 -0.03 -0.07 -0.01 0.06 -0.05 0.07 0.03 0.01 -0.02 -0.03 -0.01 0.00 -0.06 -0.05 -0.05 0.03 0.04 0.07 -0.01 -0.01 -0.02 -0.03 0.05 0.03 0.02 0.01 0.03 0.08 -0.04 -0.03 0.20 -0.10 0.04 0.04 -0.03 0.01 -0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.04 0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.03 -0.00 -0.01 0.01 -0.02 0.01 0.03 -0.01 -0.01 0.02 -0.00 -0.00 -0.03 0.02 -0.00 -0.03 0.01 -0.01 -0.03 -0.00 0.02 -0.04 0.06 0.03 0.00 0.01 -0.01 0.51 -0.26 0.04 0.02 -0.02 0.02 0.22 -0.10 0.27 -0.25 0.12 -0.29 -0.02 -0.05 0.03 0.29 0.09 -0.17 -0.09 0.08 0.03 -0.02 -0.04 -0.02 0.10 -0.03 0.10 0.04 0.01 0.06 -0.04 0.05 -0.08 0.03 0.01 -0.03 -0.07 -0.01 0.04 -0.06 -0.10 -0.04 0.03 0.04 0.06 -0.01 0.03 -0.03 -0.07 -0.04 0.00 0.10 -0.01 -0.01 0.07 -0.08 0.07 -0.28 0.17 -0.00 -0.07 0.04 -0.02 0.02 -0.02 -0.01 -0.07 0.11 0.04 0.04 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.03 0.01 0.01 0.03 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.00 0.02 -0.01 0.02 -0.01 -0.04 -0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.00 0.05 -0.02 0.01 0.06 0.01 -0.04 -0.07 -0.01 0.03 0.06 -0.02 -0.02 -0.18 0.08 -0.01 0.01 -0.00 -0.01 0.21 -0.14 0.28 -0.22 0.13 -0.25 -0.03 0.04 0.03 -0.08 -0.25 -0.15 0.60 -0.25 -0.26 -0.01 0.01 0.02 -0.00 -0.03 -0.07 -0.04 0.01 -0.03 0.04 0.03 -0.02 0.02 0.00 -0.02 0.00 0.01 0.02 -0.03 -0.04 -0.04 0.04 0.02 0.08 0.01 0.02 0.01 0.04 -0.04 -0.06 0.07 -0.04 -0.04 -0.00 0.02 0.02 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.04 0.01 -0.03 0.01 -0.01 0.21 -0.12 0.02 -0.06 0.01 -0.08 0.35 -0.05 0.36 0.23 -0.06 0.40 0.00 0.02 -0.01 -0.20 -0.17 0.03 0.02 -0.26 0.15 -0.01 -0.00 -0.02 0.06 0.01 0.08 0.06 -0.00 0.08 0.03 -0.07 0.02 -0.02 -0.05 -0.04 0.12 0.18 0.22 0.19 0.07 0.08 0.01 0.05 0.23 0.03 -0.02 -0.01 -0.03 0.07 0.10 -0.09 0.09 0.06 -0.17 0.03 0.01 0.06 -0.01 0.03 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.05 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.02 0.01 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.00 -0.07 0.04 0.00 0.19 -0.16 0.09 0.01 -0.00 0.02 -0.15 0.05 -0.17 -0.02 -0.01 -0.06 -0.02 0.03 0.01 -0.01 -0.13 -0.14 0.21 -0.21 0.09 -0.05 0.03 -0.08 0.28 0.03 0.22 0.20 -0.11 0.36 0.20 -0.30 0.13 -0.00 0.01 0.01 -0.03 -0.04 -0.05 -0.05 -0.03 -0.01 0.00 -0.03 -0.07 -0.04 0.01 0.03 0.11 -0.03 -0.15 0.13 -0.15 -0.10 0.18 0.03 -0.07 0.30 -0.12 0.09 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.04 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.02 -0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.03 0.01 0.01 -0.00 0.00 -0.10 0.07 -0.03 -0.05 0.02 -0.06 0.20 0.03 0.18 0.13 -0.01 0.27 -0.01 -0.03 0.00 0.22 0.18 -0.05 -0.05 0.19 -0.10 0.00 0.00 0.02 -0.02 -0.02 -0.05 -0.04 -0.01 -0.05 -0.01 0.04 -0.01 0.00 -0.03 -0.01 0.03 0.07 0.12 0.09 0.04 0.03 -0.03 0.06 0.09 -0.09 0.05 0.05 0.18 -0.14 -0.34 0.28 -0.31 -0.19 0.46 -0.01 -0.10 -0.03 -0.01 -0.04 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.07 0.00 0.02 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.03 0.03 -0.02 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.05 0.04 0.06 -0.02 -0.00 -0.21 0.09 -0.00 -0.03 0.03 -0.05 0.14 -0.08 0.19 0.01 0.01 0.02 0.01 -0.00 -0.01 0.13 0.28 0.10 -0.12 0.32 -0.24 -0.08 0.04 -0.04 0.28 -0.05 0.06 0.15 -0.04 0.36 0.37 -0.21 0.03 0.03 -0.01 0.03 -0.03 -0.10 -0.08 -0.08 0.07 -0.12 -0.08 0.07 -0.07 0.03 -0.02 -0.02 -0.08 0.03 0.13 -0.13 0.13 0.08 -0.16 -0.01 0.05 -0.04 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.00 0.04 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.02 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.01 -0.01 0.00 -0.12 0.04 0.01 0.04 0.01 0.05 -0.20 0.01 -0.17 -0.11 0.03 -0.24 -0.00 -0.01 0.00 0.08 0.11 0.02 -0.04 0.15 -0.09 -0.02 0.02 -0.01 0.08 -0.02 0.00 0.04 -0.03 0.10 0.10 -0.06 0.01 -0.07 -0.02 -0.11 0.09 0.33 0.35 0.39 -0.08 0.35 0.17 -0.04 0.42 0.01 -0.00 -0.00 -0.03 0.00 0.04 -0.04 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.06 0.03 -0.02 0.15 -0.06 -0.00 -0.38 0.16 0.01 -0.06 0.02 0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.04 0.03 -0.01 0.24 -0.06 0.04 0.19 -0.23 0.16 0.21 -0.15 -0.05 -0.05 0.01 0.01 0.22 -0.14 -0.04 0.26 -0.05 0.04 0.31 0.02 -0.18 0.04 -0.04 0.01 -0.02 0.03 -0.01 -0.00 -0.04 0.05 -0.02 0.02 -0.01 -0.03 0.00 -0.01 0.06 -0.04 0.04 -0.05 -0.00 0.02 0.25 0.16 -0.14 -0.02 0.15 -0.05 0.01 0.00 0.01 0.01 -0.02 -0.04 -0.04 -0.08 -0.05 -0.09 0.04 0.01 0.00 -0.01 -0.00 -0.06 -0.02 0.04 0.08 0.05 0.03 -0.08 0.09 0.02 0.02 -0.01 -0.03 -0.04 -0.01 0.03 -0.02 0.11 0.11 -0.06 -0.09 0.10 0.13 -0.04 0.02 0.01 -0.01 0.00 -0.06 0.02 0.00 0.15 -0.04 0.01 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 0.01 -0.14 0.03 -0.01 -0.11 0.13 -0.10 -0.13 0.08 0.04 0.01 -0.00 -0.01 -0.08 0.05 0.03 -0.09 0.00 -0.01 -0.10 -0.01 0.06 0.01 -0.10 0.07 -0.07 0.08 -0.06 0.11 -0.24 0.17 -0.02 0.04 -0.03 -0.03 -0.15 0.09 0.02 -0.05 -0.13 -0.03 0.03 0.01 0.25 0.20 -0.15 0.12 0.09 -0.19 0.06 -0.01 0.02 -0.06 0.03 0.02 -0.11 -0.08 -0.22 -0.28 0.05 0.08 0.01 -0.01 -0.00 -0.03 -0.03 -0.01 0.03 0.06 -0.02 -0.05 0.08 0.03 0.03 -0.01 -0.02 -0.05 0.02 0.08 -0.08 0.09 0.05 -0.09 -0.01 0.03 0.48 -0.13 0.12 0.01 -0.01 0.00 -0.03 0.02 0.00 0.07 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.05 0.01 0.00 -0.06 0.06 -0.06 -0.07 0.02 0.02 0.01 -0.00 -0.00 -0.06 0.04 0.02 -0.07 0.01 -0.01 -0.08 -0.01 0.05 0.07 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.22 -0.17 -0.02 -0.00 0.00 -0.04 0.12 -0.10 0.10 -0.06 0.17 -0.10 -0.01 0.05 0.20 -0.02 -0.26 0.25 -0.07 0.03 -0.01 0.02 -0.01 0.14 -0.03 0.04 -0.05 -0.14 -0.01 -0.08 -0.04 0.06 -0.00 -0.00 0.00 -0.00 0.02 0.04 0.01 -0.03 0.03 0.00 -0.02 -0.03 0.03 0.02 -0.05 -0.03 -0.24 -0.12 -0.04 0.26 0.26 0.01 -0.34 0.36 -0.18 -0.06 -0.22 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.03 -0.03 -0.39 0.07 0.09 0.30 0.35 0.53 0.52 0.13 -0.19 0.01 -0.00 -0.00 -0.04 0.03 -0.02 -0.02 0.01 -0.01 -0.06 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.05 0.02 0.01 0.02 0.06 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.03 0.02 0.02 0.04 -0.01 -0.03 0.03 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.00 0.01 0.01 0.03 0.02 0.02 0.00 -0.01 -0.02 -0.02 -0.02 0.26 -0.19 0.20 -0.19 0.16 -0.08 0.22 0.35 0.24 0.00 0.01 -0.00 0.00 -0.00 0.01 0.05 0.03 -0.05 -0.00 0.03 0.01 -0.13 -0.23 0.07 0.15 -0.20 -0.14 0.00 0.01 0.01 -0.02 -0.04 -0.01 -0.01 -0.03 0.04 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 0.04 0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.00 0.04 -0.03 -0.08 0.02 0.12 -0.07 -0.02 0.05 0.09 0.02 0.02 0.01 -0.20 -0.32 0.07 -0.30 0.01 -0.23 0.22 -0.01 -0.04 -0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.05 -0.00 -0.05 0.06 -0.08 0.05 0.06 0.02 -0.02 0.00 -0.03 -0.02 0.19 -0.14 0.03 -0.22 0.33 -0.14 0.01 0.32 0.37 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.05 -0.03 0.00 -0.02 -0.01 0.13 0.21 -0.05 -0.14 0.18 0.12 -0.01 -0.01 0.00 0.04 0.03 -0.00 0.02 0.05 -0.05 0.00 0.02 -0.01 0.19 -0.02 0.07 -0.11 -0.22 -0.09 -0.20 -0.06 0.12 0.00 0.01 -0.00 0.00 0.02 0.03 -0.02 -0.07 0.03 0.03 -0.05 -0.04 -0.00 -0.02 -0.00 0.08 0.28 0.06 0.17 -0.08 0.04 -0.18 0.12 -0.10 -0.01 -0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.05 0.00 0.06 -0.08 0.09 -0.08 -0.09 -0.03 0.03 -0.01 -0.02 -0.01 0.16 -0.12 0.06 -0.10 0.15 -0.07 0.09 0.21 0.17 0.00 -0.01 0.00 -0.02 0.00 -0.03 -0.07 -0.15 0.14 0.00 -0.00 -0.01 0.02 0.05 -0.03 -0.02 0.05 0.05 0.01 0.00 -0.02 -0.03 0.01 0.03 -0.01 -0.03 -0.00 -0.00 -0.03 0.02 -0.26 0.01 -0.15 0.15 0.28 0.14 0.29 0.11 -0.19 0.01 0.01 -0.00 -0.09 0.01 0.10 0.01 -0.12 0.09 -0.02 -0.02 -0.10 -0.02 0.00 -0.02 0.15 0.00 -0.20 0.15 0.12 0.29 -0.04 -0.20 0.23 0.09 0.08 0.21 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.03 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.03 -0.00 -0.02 -0.02 0.02 -0.01 0.04 -0.02 -0.02 -0.28 0.01 0.36 -0.18 0.46 -0.09 -0.13 -0.19 0.06 -0.04 0.02 -0.01 0.15 -0.12 0.22 0.07 -0.23 0.09 0.36 0.06 -0.20 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.03 -0.03 0.04 0.00 -0.02 -0.00 0.06 0.12 -0.04 -0.06 0.08 0.08 -0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.01 0.03 -0.00 0.01 -0.00 0.15 -0.06 -0.02 -0.06 -0.18 -0.02 -0.11 0.01 0.03 -0.00 0.01 0.00 0.01 0.01 0.01 -0.03 -0.05 0.01 0.03 -0.04 -0.04 0.00 -0.01 0.00 -0.01 0.06 0.05 0.01 -0.04 -0.04 -0.04 0.06 -0.06 -0.03 0.05 0.04 -0.04 0.01 -0.00 0.04 -0.01 -0.00 -0.09 0.03 -0.00 -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 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.05 0.38 -0.09 0.23 -0.05 -0.04 -0.33 0.05 0.03 -0.02 0.02 -0.09 0.08 -0.38 0.06 0.33 -0.11 -0.36 -0.07 0.20 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.03 0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.03 -0.02 0.03 -0.02 -0.01 0.02 0.05 -0.01 -0.05 0.02 0.02 0.02 -0.01 0.00 0.01 0.04 -0.09 -0.17 0.02 -0.08 0.09 0.06 0.12 -0.11 0.00 -0.01 -0.00 -0.06 -0.03 0.02 0.04 0.03 0.02 -0.06 0.06 -0.01 0.02 0.00 0.00 -0.11 -0.05 0.11 -0.10 -0.05 -0.15 0.04 0.08 -0.10 -0.01 0.03 0.05 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.19 -0.06 0.12 -0.04 -0.05 -0.16 0.03 -0.01 -0.00 0.01 0.06 -0.04 -0.11 0.08 0.10 -0.03 -0.00 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.01 0.02 0.13 0.13 -0.17 -0.00 0.02 0.02 -0.10 -0.17 0.05 0.07 -0.14 -0.16 0.01 -0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 -0.02 0.00 -0.01 -0.01 -0.09 0.10 0.14 0.01 0.14 -0.05 0.00 -0.10 0.07 -0.02 -0.02 0.01 0.26 0.00 -0.25 -0.02 0.28 -0.20 0.09 -0.00 0.28 -0.03 -0.01 -0.01 0.20 0.23 -0.13 0.27 -0.01 0.21 -0.12 -0.03 0.06 -0.01 -0.13 -0.20 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.08 0.00 -0.03 -0.01 -0.01 0.08 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.10 -0.06 -0.08 0.02 0.05 0.01 -0.03 0.04 -0.01 -0.02 -0.03 0.00 0.02 0.06 0.06 -0.07 -0.02 -0.03 0.00 0.11 0.27 -0.09 -0.12 0.14 0.15 -0.06 -0.02 0.05 0.23 0.03 -0.21 0.14 0.05 -0.02 -0.00 -0.03 0.01 -0.27 0.02 -0.14 0.14 0.26 0.12 0.26 0.11 -0.17 -0.02 -0.01 0.01 0.22 0.03 -0.16 -0.07 0.13 -0.13 0.12 -0.09 0.15 0.03 -0.01 -0.01 -0.12 0.11 0.22 -0.05 -0.09 -0.18 -0.08 0.17 -0.18 0.06 -0.10 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.10 0.03 -0.05 0.03 0.03 0.09 -0.02 -0.00 -0.00 0.00 0.02 -0.01 -0.08 0.05 0.06 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.02 0.01 0.01 -0.03 -0.14 -0.21 0.25 -0.01 -0.02 0.01 0.04 0.11 -0.03 -0.05 0.03 0.03 0.00 -0.00 -0.01 -0.07 -0.01 0.06 -0.03 0.02 0.01 -0.00 0.01 0.01 0.19 -0.13 -0.15 -0.04 -0.25 0.04 -0.08 0.11 -0.05 -0.03 -0.01 0.01 0.36 0.06 -0.27 -0.11 0.22 -0.22 0.20 -0.14 0.26 -0.00 0.01 -0.00 0.01 -0.14 -0.10 -0.04 0.07 0.06 0.08 -0.12 0.12 -0.01 0.21 0.29 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.03 -0.01 -0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.01 -0.03 0.03 -0.01 0.22 -0.07 0.20 0.08 -0.10 0.07 0.12 -0.28 -0.01 0.04 0.00 -0.03 -0.21 0.12 0.43 -0.42 -0.26 0.06 -0.02 0.02 0.04 0.00 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.02 0.00 0.01 0.01 -0.07 -0.09 0.00 0.06 -0.08 -0.05 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.02 -0.02 0.00 -0.01 0.01 0.02 0.10 -0.15 -0.23 0.01 -0.17 0.10 0.03 0.17 -0.13 0.00 -0.01 -0.00 -0.03 -0.05 -0.03 0.07 0.11 -0.02 -0.08 0.10 0.06 -0.01 -0.01 -0.00 0.09 0.13 -0.04 0.13 -0.03 0.07 -0.07 0.02 -0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.21 0.08 -0.29 -0.03 0.03 -0.03 -0.08 0.36 -0.01 -0.02 0.00 0.01 0.10 -0.06 -0.10 0.13 0.06 -0.01 0.05 0.01 -0.03 0.01 0.02 -0.02 -0.00 0.00 0.02 0.03 0.02 -0.01 0.00 0.01 0.01 -0.13 -0.17 0.01 0.14 -0.16 -0.08 -0.02 -0.02 0.01 0.01 -0.05 -0.04 0.06 -0.03 0.05 -0.01 0.01 0.02 0.13 -0.18 -0.29 0.01 -0.20 0.13 0.05 0.21 -0.17 0.01 -0.02 -0.00 -0.16 -0.10 0.01 0.14 0.14 0.02 -0.19 0.22 0.03 -0.00 -0.01 -0.00 0.09 0.23 0.02 0.17 -0.08 0.03 -0.12 0.09 -0.08 -0.06 0.01 -0.03 -0.03 0.01 -0.00 0.04 -0.01 0.00 -0.07 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.09 0.02 -0.04 -0.04 0.06 -0.04 -0.06 0.08 0.01 0.02 -0.00 -0.01 -0.09 0.06 0.11 -0.15 -0.05 0.01 -0.06 -0.00 0.04 0.00 0.02 -0.02 0.03 -0.02 -0.02 -0.17 -0.07 0.11 0.02 -0.04 0.01 0.03 0.16 -0.11 -0.11 0.11 0.06 -0.01 -0.01 0.01 0.01 -0.03 -0.03 0.00 -0.00 0.03 0.00 -0.00 -0.02 -0.08 0.15 0.26 -0.02 0.16 -0.11 -0.04 -0.19 0.15 0.01 -0.03 -0.01 -0.17 -0.18 -0.09 0.25 0.36 -0.04 -0.29 0.38 0.19 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.08 0.16 0.17 -0.09 0.04 -0.01 0.13 -0.05 -0.00 -0.29 0.13 0.01 -0.09 0.04 0.02 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 0.04 -0.03 0.01 -0.25 0.07 -0.16 -0.10 0.14 -0.09 -0.16 0.26 0.03 0.05 -0.01 -0.02 -0.23 0.14 0.22 -0.34 -0.09 0.00 -0.15 -0.02 0.11 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.00 -0.02 0.03 -0.01 -0.05 -0.14 0.08 0.14 -0.14 -0.03 -0.00 -0.01 0.00 0.04 0.04 0.01 -0.08 0.07 0.00 -0.00 0.00 -0.00 0.01 0.02 0.06 -0.01 0.01 -0.02 -0.02 -0.04 0.04 -0.01 0.02 0.01 0.16 0.13 0.04 -0.17 -0.20 0.00 0.21 -0.26 -0.10 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.03 -0.03 -0.01 -0.01 0.03 -0.03 -0.04 0.03 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 0.09 -0.04 -0.00 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.09 -0.03 0.06 0.03 -0.05 0.03 0.06 -0.10 -0.01 -0.01 0.00 0.00 0.04 -0.03 -0.03 0.06 0.01 0.00 0.03 0.01 -0.02 0.04 0.04 -0.05 0.04 -0.02 -0.03 -0.28 -0.15 0.22 -0.02 0.04 0.00 -0.14 -0.21 0.07 0.27 -0.26 -0.02 -0.07 -0.04 0.05 0.16 -0.02 -0.15 0.13 0.01 0.01 -0.00 -0.00 -0.01 -0.06 0.11 0.19 -0.01 0.13 -0.07 -0.00 -0.14 0.10 0.00 0.01 0.01 0.04 0.05 0.05 -0.08 -0.12 0.02 0.07 -0.11 -0.10 0.01 -0.01 -0.01 0.01 0.21 0.10 0.14 -0.10 -0.05 -0.13 0.12 -0.11 -0.16 0.30 0.31 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.05 -0.12 -0.07 -0.01 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.04 0.02 0.02 -0.00 -0.01 -0.05 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.04 -0.01 0.02 -0.02 0.01 -0.00 -0.07 -0.05 -0.19 -0.15 0.35 0.54 0.70 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.00 0.02 -0.00 -0.01 -0.24 -0.28 0.42 0.06 -0.03 -0.00 0.23 -0.09 -0.01 0.02 0.38 -0.40 0.14 0.18 -0.27 -0.02 -0.23 0.26 -0.03 -0.02 0.03 -0.01 0.03 -0.03 -0.01 0.01 -0.01 0.07 0.00 -0.01 0.08 -0.10 0.06 0.07 -0.02 -0.04 -0.01 -0.00 0.01 0.05 -0.06 0.01 0.06 -0.03 0.03 0.13 0.01 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.01 -0.01 -0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.03 0.01 0.01 -0.01 -0.00 0.01 0.01 -0.24 -0.28 0.41 0.03 0.07 -0.07 0.04 0.10 -0.07 -0.02 -0.39 0.41 0.13 0.18 -0.26 0.03 0.23 -0.25 0.01 0.02 -0.03 0.01 0.02 -0.03 0.01 -0.01 0.01 -0.08 -0.01 0.01 -0.08 0.09 -0.06 -0.07 0.03 0.04 -0.02 -0.00 0.01 0.05 -0.06 0.01 0.06 -0.02 0.03 0.12 0.01 -0.06 -0.02 -0.03 0.00 0.02 0.00 0.00 -0.07 0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.03 0.02 0.00 -0.01 0.01 0.02 -0.00 0.00 -0.06 -0.06 0.12 0.13 0.06 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.06 0.27 0.64 0.67 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.19 0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.04 0.00 0.00 -0.02 -0.05 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.02 0.04 -0.25 0.44 -0.24 0.37 -0.27 -0.40 -0.39 -0.36 0.16 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.01 -0.02 0.01 0.01 0.03 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.05 0.01 -0.03 -0.01 0.02 -0.01 -0.01 -0.05 0.00 -0.00 -0.00 -0.03 -0.05 -0.00 -0.00 0.02 0.07 -0.02 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.02 0.01 0.02 0.02 0.02 -0.01 0.04 -0.02 -0.03 -0.38 0.18 -0.34 -0.18 -0.38 0.25 0.16 0.49 0.43 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.02 -0.16 -0.59 -0.09 0.32 0.11 -0.26 0.18 0.09 0.61 -0.00 -0.00 0.00 0.02 0.03 0.00 0.00 -0.01 -0.04 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.02 0.04 -0.01 -0.02 0.01 0.03 0.04 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.03 -0.02 -0.03 0.02 0.01 0.04 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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.07 -0.01 0.04 0.01 -0.03 0.02 0.01 0.07 0.03 0.00 -0.02 -0.21 -0.35 -0.03 -0.01 0.15 0.41 -0.11 0.20 -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 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 -0.00 0.00 0.00 0.03 -0.01 0.02 0.14 0.35 -0.15 -0.33 0.08 0.21 -0.11 -0.29 -0.35 0.00 0.00 0.00 -0.02 0.03 -0.02 0.02 -0.02 -0.03 -0.02 -0.02 0.01 -0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.02 -0.01 -0.01 -0.03 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.02 -0.23 -0.38 -0.03 -0.01 0.16 0.46 -0.13 0.22 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.13 -0.32 0.14 0.30 -0.07 -0.19 0.10 0.27 0.32 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.02 -0.02 -0.02 -0.02 0.01 -0.00 0.00 0.00 0.03 -0.01 0.03 0.02 0.03 -0.02 -0.01 -0.04 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.07 -0.01 -0.36 0.26 0.38 0.55 0.53 -0.24 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.05 0.02 0.01 -0.00 -0.01 -0.03 -0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.02 0.02 -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 -0.00 -0.00 -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 -0.03 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.02 0.02 -0.01 -0.05 0.04 -0.05 0.59 -0.50 0.58 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.02 0.06 -0.03 0.04 -0.01 -0.03 0.02 0.05 0.06 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 -0.00 0.01 -0.08 0.04 -0.07 0.02 0.04 -0.02 -0.01 -0.03 -0.02 -0.06 -0.11 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.03 0.06 0.13 0.16 0.00 -0.00 -0.00 -0.03 0.03 0.03 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.10 -0.08 0.10 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.12 0.05 -0.03 0.01 0.02 -0.01 -0.03 -0.04 -0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.40 0.73 -0.44 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.07 0.00 -0.05 -0.45 0.34 0.48 -0.36 -0.36 0.16 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.01 0.02 0.04 -0.09 0.05 0.18 -0.13 -0.19 0.16 0.15 -0.06 -0.01 0.00 -0.01 0.06 -0.03 0.05 -0.01 -0.01 0.01 0.01 0.04 0.04 -0.02 -0.04 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.02 -0.02 0.01 -0.00 0.00 -0.00 0.05 -0.04 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.02 0.03 -0.02 -0.01 -0.12 0.20 -0.12 -0.17 0.12 0.19 -0.03 -0.04 0.01 -0.05 -0.04 -0.05 0.41 -0.20 0.37 0.09 0.19 -0.14 0.15 0.48 0.41 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 -0.00 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 -0.02 -0.17 0.13 0.18 -0.10 -0.10 0.04 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.06 -0.06 -0.01 -0.27 0.47 -0.28 -0.36 0.26 0.41 -0.03 -0.04 0.01 0.02 0.02 0.02 -0.16 0.08 -0.14 -0.05 -0.10 0.07 -0.06 -0.20 -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 -0.03 -0.06 -0.06 0.19 0.68 0.09 -0.02 -0.02 0.01 0.18 0.09 0.67 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.06 0.36 0.62 0.03 -0.01 0.22 0.65 0.02 -0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.04 0.04 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.04 0.00 -0.00 0.00 -0.01 -0.08 -0.04 0.18 0.45 -0.21 -0.29 0.06 0.18 0.18 0.46 0.56 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.01 -0.02 -0.02 0.04 0.08 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 0.09 -0.07 -0.10 0.12 0.12 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.07 0.03 -0.05 0.01 0.03 -0.00 -0.01 -0.02 -0.04 -0.06 0.05 -0.22 0.36 -0.21 0.17 -0.13 -0.18 0.55 0.52 -0.22 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.02 0.04 -0.02 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 0.00 -0.00 -0.00 -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 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.00 0.00 -0.03 0.03 -0.03 0.00 -0.00 -0.00 -0.07 -0.02 0.06 0.20 0.53 -0.23 0.63 -0.16 -0.39 -0.04 -0.08 -0.08 -0.00 -0.01 0.00 -0.02 0.04 -0.02 0.02 -0.01 -0.02 0.05 0.05 -0.02 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.02 -0.04 0.03 -0.01 -0.02 -0.02 0.05 0.09 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.01 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 -0.03 0.03 0.04 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.07 0.05 -0.38 0.17 -0.33 0.32 0.62 -0.42 0.04 0.10 0.11 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 -0.06 -0.04 0.06 0.08 0.30 0.06 0.67 0.23 -0.55 -0.08 -0.05 -0.27 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 0.07 0.17 0.28 0.03 0.00 -0.10 -0.25 -0.35 0.61 -0.56 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.07 -0.17 -0.46 0.87 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 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 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 232.15488 3585.57370 4033.41082 6293.25626 0.99127 -0.13184 9.7E-4 0.13184 0.99127 1.0E-5 -9.6E-4 1.2E-4 1.0 asymmetric 1 0.02416 0.02147 0.01376 0.50333 0.44745 0.28677 859375.5 39.58 59.59 75.03 85.23 100.08 110.94 128.37 148.38 174.04 190.68 198.74 205.01 235.65 246.08 285.17 327.42 389.22 396.08 402.50 421.98 455.78 475.31 515.69 535.10 573.15 625.86 707.91 796.28 1012.66 1053.70 1076.56 1103.90 1108.87 1121.20 1160.42 1165.16 1254.17 1360.09 1371.15 1384.63 1419.29 1512.06 1549.99 1567.92 1575.02 1600.11 1613.28 1613.59 1629.15 1665.20 1696.98 1698.65 1701.69 1744.06 1756.68 1782.51 1816.92 1867.22 1876.63 1906.92 1952.35 1970.87 1991.14 2001.86 2015.53 2023.66 2066.70 2072.19 2081.61 2100.64 2101.02 2103.24 2103.32 2109.28 2112.76 2117.70 2119.48 2122.27 2127.87 2130.83 2141.67 2157.59 2168.99 2444.52 2571.87 2635.86 4314.03 4396.07 4401.19 4403.57 4405.66 4405.94 4432.34 4479.85 4485.66 4512.56 4539.34 4540.91 4543.69 4547.81 4550.80 4551.81 4552.86 4561.20 4608.72 4610.89 4657.29 0.327319 0.347317 0.348261 0.276803 -786.890665 -786.870666 -786.869722 -786.941180 217.945 69.655 150.396 0.000 0.000 1.377 0.889 2.981 42.229 0.889 2.981 32.876 216.167 63.693 73.914 1 0.593 1.984 6.001 2 0.594 1.981 5.190 3 0.596 1.977 4.734 4 0.597 1.974 4.482 5 0.598 1.969 4.166 6 0.599 1.964 3.963 7 0.602 1.957 3.677 8 0.605 1.947 3.394 9 0.609 1.932 3.085 10 0.613 1.921 2.909 11 0.614 1.915 2.830 12 0.616 1.911 2.770 13 0.623 1.887 2.506 14 0.626 1.878 2.424 15 0.637 1.842 2.150 16 0.651 1.799 1.898 17 0.674 1.727 1.593 18 0.677 1.719 1.563 19 0.680 1.711 1.535 20 0.688 1.686 1.455 21 0.704 1.642 1.327 22 0.713 1.615 1.258 23 0.733 1.558 1.129 24 0.744 1.530 1.072 25 0.765 1.474 0.969 26 0.796 1.394 0.842 27 0.848 1.268 0.678 28 0.909 1.132 0.537 0.171964e+24 23.235439 53.501575 0.181088e+09 8.257889 19.014493 0.200000e+01 0.301030 0.693147 0.139034e+09 8.143121 18.750228 0.341506e+07 6.533399 15.043707 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9374 6.6978 -2.5051 7.7307 -83.3574 -102.6373 -100.1068 -10.2500 1.8081 7.3768 12.0098 -7.2702 -4.7396 -10.2500 1.8081 7.3768 -14.3637 30.9173 2.2297 23.7274 -0.6761 -17.3873 2.5764 6.4698 -30.7469 -8.8612 -2248.2829 -2190.1622 -610.4023 -87.9516 16.0363 -72.2302 48.4018 -4.1973 4.7901 -753.2707 -538.0396 -478.4116 21.3410 -5.4370 -12.6844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -787.2179834 0.757384 0. 0.750037 1.852E-9 4.712E-6 0.3273188 0.3473173 -786.8706661 -786.8697219 -786.9411799 8.9236142,-5.4032372,-3.520377,-7.6259645,-1.3434294,-5.4836585 C01 [X(C11H22N1O4)] -1.1565541 -2.6350212 -0.9847653 3.3363742 1.3938752 -0.1742177 -0.6956279 0.9271415 0.7261507 0.5211256 1.3386059 1.1032023 -1.1794955 0.3808066 -0.0407587 0.3514415 -0.4708734 0.0001709 -0.3616602 -0.6406345 0.0517586 0.0438746 0.0094948 -0.0221223 -0.0018687 0.069862 -0.0372708 -0.0184966 -0.0512715 0.0432957 1.4429857 -2.2482613 0.7200254 0.0270687 2.4620888 0.3502601 0.7126513 1.1299139 1.0906276 -1.3541227 -0.7382864 -0.2079972 -0.1743522 -0.9642205 -0.3068808 -0.6241483 -0.9360209 -0.897808 -0.6354293 0.5214423 -0.0823249 -0.1802346 -1.6018509 -0.3551642 -0.3046665 -1.024541 -0.8566164 -1.5353132 1.2621688 -0.5611361 0.2315786 -0.8820508 -0.0505797 -0.4158271 0.1576816 -0.7561893 -2.094277 -0.1026686 0.2745811 0.9137436 -0.5508281 -0.4122572 0.3588862 -0.1983904 -0.7261162 0.7703321 -0.5196193 0.043686 -0.3098775 0.6880827 -0.0515378 -0.0872847 0.0564149 0.317012 -0.0130314 -0.0238244 0.0110571 0.0496221 -0.1595414 0.0583629 0.0390858 0.0111217 0.0822341 -0.0444511 0.0646199 -0.073809 -0.0322913 0.043881 -0.0501884 -0.0995475 -0.0254339 0.0167695 0.0030907 0.0863543 -0.0169784 0.0410586 0.0098591 0.0831555 0.1105412 0.0095288 -0.0858432 1.1913625 0.0469307 -0.0014471 -0.1714647 0.3163294 -0.0185046 0.1693857 -0.0168095 0.3321398 -0.1047187 -0.0332133 0.0171776 -0.1081068 -0.0672539 0.0332331 -0.0475145 0.0224637 0.083636 -0.0681286 -0.0297472 0.0678167 0.0295176 0.0635139 0.0489141 -0.0768205 0.0839109 -0.0796116 -0.0262068 0.005336 0.0136475 0.1031552 0.0227116 -0.0803536 0.05425 -0.0875146 0.0134794 -1.5361789 -1.422796 0.2007297 -1.0744773 -2.7569719 0.2302263 0.3230638 0.556729 -0.7130289 1.1518716 0.7912351 -0.0266831 -0.0073609 0.407576 -0.128567 0.075914 -0.1375114 0.2749221 -0.2233189 -0.3139466 0.1134475 0.1211136 0.1546098 0.1059927 -0.0922757 -0.0869247 -0.0566525 0.2839197 -0.2125857 -0.1741366 0.3496298 1.4251281 0.0282062 -0.2662359 0.0140979 0.4204309 0.0063526 0.1882128 -0.0371275 0.0187482 -0.0760094 0.0582485 -0.0542225 0.062839 -0.0682423 -0.0657428 -0.1371431 -0.0115198 -0.1295 -0.137093 -0.0306519 -0.0178349 -0.1249526 0.0292342 0.7831596 1.084802 -0.0374813 1.1670852 2.3557993 -0.3668913 -0.4173046 -0.9933799 0.6543427 0.008546 0.1091713 0.0506117 -0.0072108 -0.1388129 -0.0094405 0.1596338 0.1620357 -0.0542901 -0.077544 -0.1432788 -0.0041108 -0.3616484 -0.746199 0.1591809 0.4510399 0.9716409 -0.2064017 -0.0657273 0.0216595 0.0144251 0.0386077 0.0111566 -0.0067392 -0.0752349 -0.1496494 0.0559584 0.0445407 -0.0861106 -0.0218859 -0.0390212 -0.0733666 -0.104486 0.0253972 -0.0589881 0.0203748 -0.1333039 -0.0013957 -0.0525454 0.0762412 0.1297856 0.0024972 -0.084593 0.0357849 0.0118801 0.0745055 0.0241021 0.0341848 -0.0461809 -0.0344746 0.1088472 0.1115117 0.0993795 -0.0652431 -0.0082938 0.0586922 0.07792 -0.2118394 -0.4055342 0.0343054 0.0756124 -0.0167822 -0.0469061 0.0899039 0.1865562 0.0660274 0.1062972 -0.0284598 -0.0941291 0.0050582 -0.2128656 0.0211869 -0.0201312 0.0381725 -0.0909268 0.056609 0.0649845 0.1038423 -0.0625512 0.0584151 -0.0318038 0.0287767 -0.0430073 -0.0150387 -0.0734217 0.057701 0.0189488 -0.0420262 -0.0316321 0.0337675 -0.0843976 -0.1684614 0.0089523 0.0618276 0.0537582 0.0594771 -0.0343902 0.0999688 -0.0795962 -0.0387346 0.0562216 0.0490823 0.0411993 0.0346833 -0.0222864 0.094653 -0.0633111 0.0009524 0.0624768 0.0176842 -0.067787 -0.0619479 -0.0241375 -0.1055744 -0.0361873 -0.0122347 0.0446573 0.0317479 -0.0326696 -0.0086184 -0.0198187 -0.06075 0.1378812 -0.0046626 0.1010997 -0.0020554 -0.0452736 -0.0905228 -0.0347194 -0.0782938 -0.1202245 -0.1163983 -0.064325 -0.1027839 0.0245427 232.8778533|60.9169658|310.9847647|-2.357231|-8.2930406|163.1088802 0.000007613 -0.000005067 0.000001099 0.000002736 0.000001006 -0.000002157 -0.000000578 0.000000550 0.000000121 0.000000145 0.000003744 0.000004995 0.000003225 -0.000007295 -0.000001309 0.000008882 -0.000001899 0.000001851 0.000004607 0.000003072 0.000006166 -0.000001661 -0.000003132 -0.000003901 0.000004687 0.000005812 0.000008509 0.000007172 0.000004965 0.000009170 0.000003696 0.000007819 0.000009255 0.000006719 0.000003997 0.000008618 0.000000778 -0.000007331 -0.000005942 0.000001845 -0.000008774 -0.000005986 0.000001147 -0.000008920 -0.000007062 -0.000002427 -0.000007401 -0.000007899 -0.000005885 -0.000003528 -0.000000148 -0.000000706 0.000004466 0.000002077 -0.000003153 0.000005168 0.000001999 -0.000005708 0.000002412 -0.000003774 -0.000005435 -0.000001777 -0.000005265 -0.000007509 0.000002603 -0.000003267 -0.000000158 -0.000003059 0.000003443 0.000003104 -0.000000899 0.000001809 0.000002462 0.000002848 -0.000002107 -0.000000072 0.000004981 0.000003972 0.000003336 0.000004750 0.000004825 -0.000000427 0.000007758 0.000006281 0.000000146 0.000004422 0.000004084 -0.000006113 0.000000441 -0.000003895 -0.000008870 0.000000695 -0.000006174 -0.000007022 0.000003334 -0.000002211 -0.000005024 -0.000001454 -0.000004102 0.000000070 -0.000004521 -0.000003439 -0.000000592 -0.000004638 -0.000004425 0.000003477 -0.000005969 -0.000002701 0.000000535 -0.000005197 -0.000003953 -0.000005042 0.000006019 0.000001442 210.1219999999999 AuxInfo=1/0/N:1;2;4;9;13;18;20;23;26;30;34;17;5;6;7;8;3;10;11;12;14;15;16;19;21;22;24;25;27;28;29;31;32;33;35;36;37;38/rA:38nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0N0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9273,1.0353,-.0661;.55,1.0358,-.5507;.3671,.5358,-1.5029;-.4303,2.0389,-.1423;2.3896,1.6752,.8534;-.3325,2.8475,.7551;-1.5514,1.918,-.8812;2.6622,.139,-.7567;-2.6266,2.7813,-.5525;-2.3476,3.8341,-.7044;-3.4514,2.5136,-1.2219;-2.9353,2.6458,.4944;4.0014,-.0485,-.3298;4.5703,.89,-.393;4.035,-.4135,.7073;4.4363,-.7958,-1.0021;-1.1118,-2.0052,.3654;-2.297,-1.4901,-.308;-2.0042,-.7558,-1.086;-.3921,-3.045,-.3536;.2743,-3.5626,.3512;-1.1339,-3.7908,-.6779;-.3758,-1.0716,1.1132;-1.0385,-.4997,1.7797;.0065,-.1949,.3715;-3.3164,-.8445,.6195;-2.9569,.1042,1.0422;-4.2314,-.6198,.0536;-3.5772,-1.52,1.4479;.4082,-2.5515,-1.5599;.9033,-3.4012,-2.0521;-.2446,-2.0668,-2.3016;1.1848,-1.8307,-1.2633;.8561,-1.5576,1.8475;1.634,-1.9236,1.1624;1.2838,-.7214,2.4172;.6057,-2.3639,2.5543;-2.7662,-2.337,-.8299;