Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 72 73 355 (5D, 7F) def2SVP 99 99 C1[X(C12H15BN3O4)] C1[X(C12H15BN3O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 260.95709999999997 0 2 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.1857,-1.1547,-.0262;-4.4791,-.7465,-.3135;-4.7208,.6029,-.5605;-3.6545,1.4979,-.51;-2.3836,1.0249,-.2201;-2.1658,-.2822,.0164;-5.7291,.9525,-.791;-2.9236,-2.1926,.1841;-5.2813,-1.4843,-.3402;-3.7938,2.5626,-.6979;-1.5048,1.6799,-.1773;.3814,-2.6356,1.3334;.4724,-1.5127,2.293;.8885,-3.5913,1.5051;1.0316,-1.5906,3.2312;-.7151,-.775,.3896;.0744,-.1416,-.4376;1.1878,.7644,-1.2531;.5558,.9901,-2.1133;1.2686,1.8421,-.2632;2.1251,-.3477,-1.4783;.3582,2.6324,-.0852;2.1929,-.9464,-2.5271;2.82,-.6905,-.3913;2.3939,1.8789,.4432;2.4543,2.836,1.4832;3.4394,2.7185,1.9481;2.3375,3.8567,1.0908;1.6635,2.653,2.2255;3.6019,-1.8625,-.4968;4.1049,-1.982,.4696;2.9628,-2.7353,-.6976;4.3438,-1.775,-1.3042;-.3536,-2.3196,.2421;-.1863,-.4181,1.8544; /usr/local/CompChem/Gaussian/g16/g16 Output=21_2COOMe_TS.log chk=21_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 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=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 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 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 -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 /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 20 20 21 21 24 25 26 26 26 30 30 30 2 6 8 3 9 4 7 5 10 6 11 16 13 14 34 15 35 17 34 35 18 19 20 21 22 25 23 24 30 26 27 28 29 31 32 33 1.3863 1.3428 1.0909 1.393 1.0902 1.3929 1.0918 1.3868 1.0901 1.346 1.0969 1.5769 1.4799 1.0955 1.3531 1.095 1.3506 1.3072 1.5932 1.5977 1.6509 1.0909 1.4656 1.4717 1.2187 1.3291 1.2095 1.3348 1.4129 1.4147 1.0956 1.0997 1.0999 1.096 1.1003 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 34 17 17 17 19 19 20 18 18 22 18 18 23 21 20 25 25 25 27 27 28 24 24 24 31 31 32 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 21 21 24 25 26 26 26 26 26 26 30 30 30 30 30 30 34 35 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 34 34 15 35 35 17 34 35 34 35 35 19 20 21 20 21 21 22 25 25 23 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 16 16 121.5875 122.9717 115.4403 118.9374 119.492 121.5706 118.8909 120.5202 120.5888 119.3378 121.5661 119.0954 121.0781 122.5943 116.326 120.168 120.2056 119.5968 122.1309 112.2844 125.5619 122.2078 111.9832 125.8009 104.7411 119.3318 116.8495 105.91 105.7815 103.0818 96.4541 96.1482 95.1888 114.3544 113.8678 128.5959 122.2951 115.2187 122.4734 122.8472 113.6419 123.3488 116.1274 116.4637 106.1268 111.1655 110.6614 110.2716 110.0148 108.5927 106.1772 110.496 111.2271 109.9392 110.2726 108.7148 105.96 106.1477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 16 16 17 17 18 18 10 10 -1 -2 181.6656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2971 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 34 34 13 14 12 15 6 6 6 34 34 34 35 35 35 6 17 35 6 17 34 17 17 19 19 21 21 17 17 19 19 20 20 18 22 18 23 21 21 21 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 34 34 35 35 18 18 18 18 18 18 18 18 18 34 34 34 35 35 35 20 20 20 20 20 20 21 21 21 21 21 21 25 25 24 24 30 30 30 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 34 35 17 34 35 15 35 15 35 16 16 16 16 19 20 21 19 20 21 19 20 21 12 12 12 13 13 13 22 25 22 25 22 25 23 24 23 24 23 24 26 26 30 30 31 32 33 27 28 29 -0.1246 179.9332 179.5764 -0.3659 0.123 178.1351 -179.5992 -1.5871 -0.0312 179.8958 179.9098 -0.1632 0.1837 179.8829 -179.7433 -0.0441 -0.191 179.3261 -179.8977 -0.3806 0.0373 -177.987 -179.5088 2.467 138.4494 20.2213 -104.9096 -43.5271 -161.7552 73.1139 -1.4313 177.5871 -179.7858 -0.7673 5.2032 -173.0837 -4.0714 174.9046 -27.1939 88.0675 -142.7274 102.6735 -142.0651 -12.86 -149.7857 -34.5244 94.6808 -138.6094 103.7668 -7.1231 139.6525 -104.2795 6.7058 -70.7301 107.9972 29.2241 -152.0487 -172.4052 6.322 100.0102 -75.5 0.594 -174.9162 -157.8628 26.6269 -174.7855 3.9392 171.833 -3.6515 179.3365 -61.486 59.3557 179.8786 -60.2071 60.5507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 375 A 355 A 605 375 1546.1802839053 35 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 52 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03816 0.00074 0.00238 0.00282 0.00317 0.00586 0.01026 0.01228 0.01415 0.01619 0.01718 0.01775 0.01776 0.02145 0.02167 0.02232 0.02491 0.02567 0.02770 0.02793 0.02909 0.03136 0.03263 0.03443 0.03667 0.04417 0.04693 0.04940 0.05168 0.05440 0.06704 0.07972 0.08241 0.08298 0.08444 0.08476 0.10527 0.10615 0.10854 0.11153 0.11331 0.11565 0.12092 0.12819 0.13213 0.13398 0.13757 0.14890 0.16738 0.17320 0.18568 0.18895 0.18983 0.19094 0.19204 0.19505 0.19758 0.20132 0.20797 0.21781 0.24292 0.25330 0.25443 0.25652 0.26131 0.27057 0.28426 0.29599 0.30078 0.34370 0.34471 0.34508 0.34567 0.35012 0.35426 0.35615 0.35757 0.35780 0.36048 0.36716 0.37034 0.37048 0.37142 0.37195 0.39013 0.40779 0.41948 0.43961 0.44661 0.46579 0.50523 0.51019 0.52339 0.52980 0.56389 0.56786 0.61324 0.86321 0.90645 1.217295362e-11 0.00000000e+00 Linear search 1 2 0.00024521 0.00000004 0.00000003 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 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 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 2.61864 2.53980 2.06324 2.63365 2.06006 2.63346 2.06328 2.61858 2.05980 2.54304 2.06614 2.95174 2.83235 2.08130 2.42060 2.08055 2.41775 2.49718 2.83957 2.85556 3.08169 2.06196 2.77952 2.78657 2.29680 2.50901 2.28287 2.52861 2.67176 2.67731 2.07085 2.07739 2.07921 2.07141 2.07905 2.07818 2.11250 2.16525 2.00543 2.07648 2.08543 2.12127 2.07940 2.10169 2.10209 2.08135 2.12162 2.08017 2.10684 2.15159 2.02426 2.10977 2.09511 2.07813 2.16388 1.96021 2.15906 2.16350 1.95963 2.16005 1.83445 2.00819 2.00163 1.86569 1.81386 1.92155 1.73021 1.65947 1.70047 1.98934 1.98495 2.22858 2.13000 2.00067 2.15181 2.15027 1.98258 2.14826 2.02578 2.02537 1.85233 1.94155 1.90598 1.92503 1.92607 1.91222 1.85340 1.93325 1.93966 1.92179 1.92178 1.89407 1.78602 1.78327 3.10214 2.78447 -0.00129 -3.14148 -3.14019 0.00280 -0.00556 -3.12661 3.13357 0.01253 0.00535 3.14154 -3.13768 -0.00149 -0.00279 3.12985 -3.13898 -0.00634 -0.00398 3.10257 -3.13683 -0.03028 0.00823 3.12947 -3.10077 0.02047 1.94791 -0.09925 -2.35468 -1.17351 3.06252 0.80709 0.01231 -3.12632 -3.13819 0.00637 0.09011 -3.06037 -0.09836 3.04619 -0.48616 1.50476 -2.54882 1.76758 -2.52468 -0.29507 -2.53644 -0.54551 1.68409 -2.44503 1.80875 -0.15074 2.45211 -1.83840 0.15439 -1.34514 1.75724 0.44129 -2.73952 3.13235 -0.04846 1.94868 -1.12553 0.14355 -2.93066 -2.54844 0.66053 -2.92428 0.17755 3.05768 -0.01662 3.12689 -1.06994 1.03700 -3.11364 -1.01943 1.09332 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00008 0.00001 0.00007 -0.00003 -0.00005 -0.00009 -0.00010 0.00012 0.00013 0.00013 0.00013 0.00015 0.00014 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00015 0.00015 0.00015 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00001 0.00004 0.00002 -0.00003 -0.00004 -0.00002 0.00015 0.00020 0.00015 0.00020 0.00022 0.00027 -0.00008 -0.00010 -0.00005 -0.00006 -0.00012 -0.00013 -0.00001 0.00004 0.00004 0.00003 -0.00032 -0.00033 -0.00033 -0.00063 -0.00065 -0.00063 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 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00008 0.00001 0.00007 -0.00003 -0.00005 -0.00009 -0.00010 0.00012 0.00013 0.00013 0.00013 0.00015 0.00014 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00015 0.00015 0.00015 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00001 0.00004 0.00002 -0.00003 -0.00004 -0.00002 0.00015 0.00020 0.00015 0.00020 0.00022 0.00027 -0.00008 -0.00010 -0.00005 -0.00006 -0.00012 -0.00013 -0.00001 0.00004 0.00004 0.00003 -0.00032 -0.00033 -0.00033 -0.00063 -0.00065 -0.00063 2.61864 2.53980 2.06324 2.63365 2.06006 2.63346 2.06328 2.61858 2.05980 2.54305 2.06614 2.95175 2.83235 2.08130 2.42058 2.08055 2.41780 2.49718 2.83957 2.85556 3.08169 2.06196 2.77952 2.78657 2.29680 2.50901 2.28287 2.52861 2.67176 2.67731 2.07085 2.07740 2.07920 2.07141 2.07905 2.07818 2.11250 2.16524 2.00544 2.07648 2.08543 2.12127 2.07940 2.10168 2.10209 2.08135 2.12163 2.08017 2.10684 2.15160 2.02426 2.10977 2.09512 2.07812 2.16388 1.96021 2.15906 2.16350 1.95963 2.16005 1.83442 2.00817 2.00165 1.86570 1.81387 1.92155 1.73020 1.65948 1.70041 1.98935 1.98497 2.22859 2.13000 2.00068 2.15180 2.15027 1.98257 2.14827 2.02579 2.02535 1.85232 1.94155 1.90600 1.92502 1.92607 1.91222 1.85340 1.93324 1.93966 1.92178 1.92180 1.89407 1.78603 1.78326 3.10218 2.78444 -0.00129 -3.14148 -3.14017 0.00283 -0.00554 -3.12657 3.13357 0.01254 0.00533 3.14153 -3.13770 -0.00149 -0.00278 3.12986 -3.13898 -0.00634 -0.00396 3.10265 -3.13682 -0.03021 0.00819 3.12943 -3.10087 0.02036 1.94803 -0.09912 -2.35455 -1.17338 3.06267 0.80723 0.01233 -3.12631 -3.13817 0.00638 0.09008 -3.06039 -0.09836 3.04618 -0.48601 1.50491 -2.54867 1.76772 -2.52454 -0.29494 -2.53630 -0.54538 1.68423 -2.44502 1.80879 -0.15071 2.45209 -1.83843 0.15437 -1.34500 1.75743 0.44144 -2.73932 3.13257 -0.04819 1.94860 -1.12563 0.14351 -2.93072 -2.54856 0.66040 -2.92429 0.17758 3.05772 -0.01659 3.12657 -1.07027 1.03667 -3.11427 -1.02008 1.09268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.001480 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.386720e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 20 20 21 21 24 25 26 26 26 30 30 30 2 6 8 3 9 4 7 5 10 6 11 16 13 14 34 15 35 17 34 35 18 19 20 21 22 25 23 24 30 26 27 28 29 31 32 33 1.3857 1.344 1.0918 1.3937 1.0901 1.3936 1.0918 1.3857 1.09 1.3457 1.0934 1.562 1.4988 1.1014 1.2809 1.101 1.2794 1.3214 1.5026 1.5111 1.6308 1.0911 1.4709 1.4746 1.2154 1.3277 1.208 1.3381 1.4138 1.4168 1.0958 1.0993 1.1003 1.0961 1.1002 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 34 17 17 17 19 19 20 18 18 22 18 18 23 21 20 25 25 25 27 27 28 24 24 24 31 31 32 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 21 21 24 25 26 26 26 26 26 26 30 30 30 30 30 30 34 35 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 34 34 15 35 35 17 34 35 34 35 35 19 20 21 20 21 21 22 25 25 23 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 16 16 121.0373 124.0596 114.9029 118.9736 119.4865 121.5399 119.1409 120.4177 120.4407 119.2527 121.5601 119.1852 120.713 123.2772 115.9816 120.8807 120.0407 119.0683 123.9812 112.3117 123.7051 123.9594 112.2787 123.7617 105.1061 115.061 114.685 106.896 103.9264 110.0966 99.1337 95.0806 97.43 113.9809 113.729 127.6884 122.0399 114.6298 123.2896 123.2016 113.5932 123.0861 116.0684 116.045 106.1306 111.2428 109.2044 110.2964 110.3558 109.5619 106.192 110.767 111.1341 110.1102 110.1101 108.5223 102.3314 102.1741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 16 17 18 10 -1 177.7393 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 34 34 13 14 12 15 6 6 6 34 34 34 35 35 35 6 17 35 6 17 34 17 17 19 19 21 21 17 17 19 19 20 20 18 22 18 23 21 21 21 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 24 24 24 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 34 34 35 35 18 18 18 18 18 18 18 18 18 34 34 34 35 35 35 20 20 20 20 20 20 21 21 21 21 21 21 25 25 24 24 30 30 30 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 34 35 17 34 35 15 35 15 35 16 16 16 16 19 20 21 19 20 21 19 20 21 12 12 12 13 13 13 22 25 22 25 22 25 23 24 23 24 23 24 26 26 30 30 31 32 33 27 28 -0.0741 -179.9935 -179.9199 0.1607 -0.3186 -179.1415 179.5405 0.7177 0.3063 179.9969 -179.776 -0.0854 -0.1596 179.3272 -179.8501 -0.3633 -0.2279 177.7643 -179.727 -1.7348 0.4714 179.3055 -177.6613 1.1728 111.6068 -5.6865 -134.913 -67.2373 175.4695 46.2429 0.7054 -179.125 -179.8049 0.3647 5.1626 -175.346 -5.6356 174.5336 -27.8551 86.2164 -146.0366 101.2751 -144.6534 -16.9064 -145.3271 -31.2556 96.4915 -140.0899 103.6337 -8.6365 140.4958 -105.3323 8.8458 -77.0711 100.6822 25.284 -156.9627 179.4703 -2.7763 111.6512 -64.488 8.2251 -167.9142 -146.0151 37.8457 -167.549 10.1727 175.1921 -0.9522 179.1576 -61.3032 59.4159 -178.3985 -58.4089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0253227610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.1857,-1.1547,-.0262;-4.4791,-.7465,-.3135;-4.7208,.603,-.5605;-3.6545,1.4979,-.51;-2.3836,1.0248,-.2201;-2.1658,-.2822,.0164;-5.7291,.9525,-.791;-2.9236,-2.1926,.1841;-5.2813,-1.4843,-.3402;-3.7938,2.5626,-.6979;-1.5048,1.6799,-.1773;.3814,-2.6356,1.3334;.4724,-1.5127,2.293;.8885,-3.5913,1.5051;1.0316,-1.5906,3.2312;-.7151,-.775,.3896;.0744,-.1416,-.4376;1.1878,.7644,-1.2531;.5559,.9901,-2.1133;1.2686,1.8421,-.2632;2.1251,-.3477,-1.4783;.3582,2.6323,-.0852;2.1929,-.9464,-2.527;2.82,-.6905,-.3913;2.3938,1.8789,.4432;2.4543,2.836,1.4832;3.4394,2.7185,1.9481;2.3375,3.8567,1.0908;1.6635,2.653,2.2255;3.6019,-1.8625,-.4968;4.1049,-1.982,.4696;2.9628,-2.7353,-.6976;4.3437,-1.775,-1.3042;-.3536,-2.3196,.2421;-.1863,-.4181,1.8544; 0.000000 1.386337 0.000000 2.394013 1.393028 0.000000 2.736805 2.399117 1.392932 0.000000 2.330549 2.745464 2.399254 1.386806 0.000000 1.342847 2.382315 2.764766 2.379484 1.345965 0.000000 3.390292 2.162703 1.091791 2.163342 3.394652 3.856554 0.000000 1.090914 2.181322 3.405773 3.825640 3.287363 2.062017 4.325875 0.000000 2.144439 1.090209 2.172395 3.401233 3.834956 3.358291 2.518291 2.516985 0.000000 3.826182 3.401160 2.172209 1.090146 2.140547 3.354623 2.519212 4.913988 4.326447 0.000000 3.299011 3.840904 3.413110 2.182971 1.096916 2.079509 4.330183 4.140030 4.929572 2.507969 0.000000 4.094548 5.468490 6.332982 6.064004 4.843216 3.709604 7.397628 3.527007 6.015949 6.969914 4.946032 0.000000 4.346050 5.647771 6.291831 5.826821 4.572854 3.695554 7.351615 4.054903 6.327615 6.614691 4.494915 1.479880 0.000000 4.988095 6.341206 7.302239 7.113370 5.915380 4.742966 8.349310 4.270078 6.775745 8.040440 6.028630 1.095508 2.261569 0.000000 5.346603 6.606411 7.230403 6.745039 5.515010 4.719159 8.267563 5.028998 7.253861 7.481451 5.361667 2.261958 1.094998 2.646258 0.000000 2.533918 3.829139 4.341281 3.823043 2.528828 1.576946 5.433042 2.632276 4.678164 4.669164 2.640413 2.356820 2.361607 3.427455 3.433781 0.000000 3.438569 4.595131 4.854183 4.074098 2.729380 2.290089 5.916279 3.685180 5.522253 4.726939 2.424792 3.074102 3.081241 4.041905 4.058985 1.307181 0.000000 4.931077 5.939589 5.951178 4.953607 3.726842 3.735464 6.934816 5.264240 6.909298 5.325235 3.040620 4.347394 4.274536 5.164245 5.067454 2.947765 1.650942 0.000000 4.791182 5.621881 5.513953 4.533848 3.496501 3.682649 6.422630 5.245341 6.583196 4.836919 2.910333 5.005518 5.068138 5.847445 5.953940 3.315938 2.078617 1.090933 0.000000 5.373840 6.303928 6.123465 4.941370 3.742765 4.048007 7.073749 5.835521 7.346567 5.131911 2.779473 4.835892 4.292168 5.726562 4.904099 3.348268 2.322044 1.465604 2.157966 0.000000 5.564604 6.717971 6.972236 6.143942 4.878006 4.544313 7.990692 5.626411 7.579039 6.641723 4.356568 4.022512 4.279173 4.577244 4.991940 3.426166 2.308897 1.471707 2.157625 2.646699 0.000000 5.186921 5.904873 5.489979 4.191579 3.181082 3.856851 6.354093 5.841414 6.986762 4.197521 2.094305 5.455618 4.780163 6.445486 5.411558 3.603834 2.810645 2.354071 2.617120 1.218660 3.734065 0.000000 5.935283 7.032461 7.353025 6.651003 5.491088 5.090123 8.329342 5.922995 7.806123 7.176357 5.108010 4.586702 5.149142 4.995532 5.909355 4.122250 3.082488 2.357948 2.569268 3.708769 1.209532 4.704930 0.000000 6.034632 7.299649 7.652716 6.835360 5.481623 5.019080 8.714648 5.964523 8.140183 7.376900 4.936383 3.564360 3.659603 3.967598 4.138927 3.621297 2.800262 2.350173 3.303870 2.972704 1.334839 4.146719 2.240511 0.000000 6.368232 7.396096 7.297485 6.134899 4.898268 5.063904 8.268220 6.702159 8.416180 6.329054 3.952713 5.022220 4.314659 5.772066 4.654606 4.088022 3.199730 2.361032 3.271712 1.329111 2.953302 2.234046 4.104285 2.734907 0.000000 7.072003 8.008345 7.787461 6.563635 5.439319 5.763674 8.699820 7.476331 9.045893 6.623496 4.446117 5.852985 4.847122 6.615324 4.967280 4.927545 4.268447 3.658318 4.466130 2.333147 4.360562 2.625847 5.518780 4.010447 1.414658 0.000000 7.924063 8.934337 8.795253 7.606311 6.440187 6.644822 9.730459 8.229045 9.947305 7.703553 5.480931 6.196369 5.179243 6.820306 5.100134 5.647426 5.019443 4.374490 5.272286 3.220255 4.782108 3.692639 5.917072 4.180618 2.015597 1.095607 0.000000 7.541005 8.344237 7.945578 6.635573 5.659131 6.209992 8.777502 8.068079 9.413743 6.516649 4.594471 6.784845 5.809778 7.598910 5.996567 5.591300 4.841885 4.046978 4.653775 2.652198 4.931680 2.607598 6.014884 4.806855 2.081837 1.099713 1.801282 0.000000 6.563771 7.465501 7.261059 6.090863 5.001023 5.306497 8.163370 6.977684 8.481107 6.191633 4.093668 5.514428 4.333167 6.333357 4.406690 4.558490 4.174591 3.986736 4.776732 2.647087 4.789064 2.653949 5.985201 4.400481 2.075844 1.099916 1.798631 1.786201 0.000000 6.840657 8.159757 8.680431 7.996798 6.651270 6.002342 9.750828 6.569242 8.892638 8.620862 6.223279 3.784075 4.207063 3.789353 4.536294 4.539304 3.925349 3.647000 4.475353 4.384379 2.332172 5.558319 2.635607 1.412871 4.042393 5.226204 5.195092 6.068581 5.617673 0.000000 7.354090 8.707666 9.253909 8.560231 7.184449 6.512799 10.339576 7.037396 9.434142 9.187259 6.730234 3.877851 4.091448 3.742628 4.150189 4.969452 4.522664 4.361155 5.300935 4.817130 3.222527 5.969712 3.702404 2.014985 4.223087 5.192748 4.972213 6.131799 5.525101 1.095963 0.000000 6.383833 7.712604 8.378542 7.857751 6.553644 5.729810 9.442322 5.976743 8.346112 8.586031 6.302705 3.286132 4.079307 3.144438 4.524935 4.307181 3.890699 3.963201 4.655737 4.900147 2.648009 5.997558 2.672008 2.072551 4.787054 6.004488 6.080331 6.858797 6.266321 1.100285 1.798394 0.000000 7.662300 8.937637 9.400694 8.678422 7.366883 6.807890 10.448174 7.429903 9.677544 9.241338 6.885596 4.837146 5.291153 4.809381 5.619059 5.427810 4.652553 4.051060 4.759014 4.860380 2.643832 6.065921 2.609172 2.081218 4.495164 5.709734 5.620201 6.440223 6.264986 1.099954 1.801783 1.788064 0.000000 3.074062 4.450034 5.315812 5.102482 3.939528 2.736133 6.377304 2.573773 5.031776 6.046095 4.183008 1.353099 2.353630 2.180644 3.374154 1.593180 2.321361 3.757997 4.162821 4.495218 3.604498 5.013557 4.004836 3.623091 5.021598 6.000418 6.532956 6.790332 5.720987 4.049842 4.477020 3.471940 4.975219 0.000000 3.616010 4.820308 5.237934 4.614153 3.348683 2.704673 6.292805 3.664880 5.649041 5.330437 3.204382 2.347491 1.350643 3.368425 2.180262 1.597702 2.323226 3.597616 4.275059 3.421921 4.056364 3.655637 5.013627 3.762279 3.731563 4.207085 4.795028 5.022558 3.604337 4.686646 4.772531 4.668895 5.686728 2.498629 0.000000 C12H15BN3O4(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 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.1859,-1.1548,-.0543;-4.4796,-.7416,-.3331;-4.7223,.6127,-.5509;-3.6569,1.5072,-.4805;-2.3856,1.0291,-.2005;-2.1669,-.2826,.0076;-5.7309,.9664,-.7741;-2.923,-2.1968,.1334;-5.2811,-1.4793,-.3762;-3.797,2.5757,-.6453;-1.5074,1.6839,-.1432;.3819,-2.6619,1.274;.4716,-1.56,2.2578;.8898,-3.6207,1.4251;1.0307,-1.6579,3.1943;-.7158,-.7822,.3705;.0734,-.1303,-.4424;1.1863,.7942,-1.2377;.5545,1.038,-2.0929;1.2659,1.8502,-.2245;2.1247,-.3119,-1.4866;.3547,2.6356,-.0297;2.1934,-.8876,-2.5481;2.8194,-.6777,-.4071;2.3908,1.8726,.483;2.4501,2.8069,1.5436;3.4351,2.6801,2.0061;2.3325,3.8358,1.1734;1.6592,2.6072,2.2814;3.6025,-1.8464,-.5377;4.1052,-1.9865,.426;2.9642,-2.7152,-.7577;4.3445,-1.7407,-1.3428;-.3529,-2.3229,.1896;-.1878,-.4568,1.8429; 0.4699583 0.2448389 0.2084186 -19.29328 -19.28423 -19.23580 -19.22449 -14.54669 -14.40483 -14.40343 -10.42278 -10.41198 -10.39344 -10.38655 -10.37144 -10.35851 -10.35603 -10.34290 -10.33822 -10.32784 -10.32468 -10.32156 -6.86309 -1.19884 -1.18679 -1.11998 -1.09914 -1.09083 -0.97827 -0.95556 -0.91244 -0.88238 -0.87573 -0.81317 -0.78472 -0.78149 -0.77785 -0.73429 -0.68730 -0.66858 -0.64537 -0.63154 -0.61949 -0.60968 -0.60328 -0.59641 -0.58102 -0.57732 -0.56657 -0.56041 -0.55872 -0.54803 -0.54305 -0.52840 -0.52123 -0.50231 -0.49584 -0.49263 -0.48586 -0.46829 -0.46403 -0.45717 -0.44726 -0.43982 -0.42182 -0.41785 -0.39868 -0.39153 -0.38190 -0.37390 -0.37185 -0.34122 -0.32475 -0.32142 -0.29361 -0.27068 -0.02328 0.00759 0.02189 0.08591 0.11634 0.14066 0.15620 0.16204 0.16420 0.16517 0.17289 0.18092 0.18775 0.19546 0.20499 0.20905 0.21595 0.21952 0.22622 0.22987 0.23130 0.23613 0.24617 0.25146 0.26707 0.28469 0.31162 0.31846 0.32309 0.33071 0.33663 0.34565 0.34981 0.36214 0.36906 0.38580 0.39908 0.41205 0.42474 0.44758 0.44875 0.45358 0.45796 0.47099 0.48860 0.49722 0.50490 0.51918 0.52210 0.52555 0.53089 0.53944 0.54437 0.54891 0.55474 0.56259 0.57022 0.57705 0.58900 0.59671 0.60155 0.62346 0.63781 0.64606 0.65803 0.66173 0.67553 0.67932 0.69235 0.69574 0.69819 0.70775 0.71781 0.72425 0.72649 0.73358 0.73847 0.74533 0.74769 0.75091 0.75341 0.75803 0.76323 0.76672 0.77100 0.77264 0.78326 0.78838 0.79348 0.79712 0.80585 0.81924 0.82449 0.83556 0.84125 0.84484 0.85630 0.86939 0.90147 0.90842 0.93010 0.94598 0.95840 0.99310 1.00807 1.02229 1.03497 1.04335 1.06026 1.07004 1.08449 1.10107 1.11368 1.13084 1.14437 1.14767 1.15764 1.16849 1.18515 1.19895 1.20840 1.22155 1.23086 1.24044 1.25266 1.26796 1.28360 1.29374 1.30065 1.31721 1.32927 1.33596 1.34915 1.35823 1.36599 1.38786 1.39843 1.40626 1.42827 1.43511 1.45818 1.47669 1.48590 1.49226 1.50650 1.53080 1.53884 1.55392 1.58659 1.59385 1.60893 1.61505 1.63576 1.63934 1.65511 1.67461 1.69092 1.69420 1.70514 1.72724 1.73839 1.74568 1.75237 1.77587 1.78277 1.79482 1.80135 1.81039 1.81425 1.81808 1.82312 1.83162 1.83640 1.84795 1.85425 1.86378 1.87688 1.89008 1.90552 1.93895 1.94456 1.96455 1.96932 1.97444 1.97945 1.99210 1.99491 2.00689 2.01094 2.01825 2.02180 2.02340 2.03765 2.04050 2.05110 2.05666 2.06301 2.07441 2.09140 2.11611 2.13081 2.14474 2.17435 2.19055 2.21118 2.24113 2.25879 2.26852 2.27092 2.29355 2.32600 2.33546 2.34466 2.35562 2.37593 2.38189 2.39594 2.41108 2.42306 2.43278 2.44475 2.47246 2.47890 2.49872 2.51238 2.54854 2.55574 2.57571 2.59697 2.62798 2.63678 2.65725 2.66512 2.70479 2.72250 2.73420 2.74577 2.75644 2.75803 2.76455 2.76624 2.76879 2.77924 2.79988 2.80156 2.81222 2.82091 2.83852 2.86110 2.89648 2.90799 2.93316 2.93698 2.94975 2.97218 2.99772 3.00535 3.02273 3.04314 3.04466 3.06618 3.08451 3.09389 3.13338 3.15790 3.17316 3.18889 3.21099 3.28126 3.31121 3.31861 3.32665 3.33832 3.36460 3.39950 3.54968 3.57234 3.69306 3.71820 3.75706 3.78737 3.80284 -19.29273 -19.28399 -19.23414 -19.22242 -14.54699 -14.40540 -14.40382 -10.42333 -10.41275 -10.39318 -10.38632 -10.37125 -10.35860 -10.35614 -10.34291 -10.33824 -10.32386 -10.32095 -10.31934 -6.86018 -1.19720 -1.18560 -1.11986 -1.09611 -1.08746 -0.97722 -0.95536 -0.91207 -0.87614 -0.86730 -0.81250 -0.78259 -0.77746 -0.77405 -0.73082 -0.68639 -0.66471 -0.64354 -0.63110 -0.61694 -0.60637 -0.60169 -0.59524 -0.57582 -0.57305 -0.56556 -0.55978 -0.55659 -0.54680 -0.54148 -0.52516 -0.51495 -0.49992 -0.49129 -0.48965 -0.47976 -0.46404 -0.45944 -0.45507 -0.44133 -0.43849 -0.42026 -0.41631 -0.39253 -0.37967 -0.37352 -0.36752 -0.36442 -0.33696 -0.32429 -0.32147 -0.29385 -0.04726 -0.01707 0.00866 0.03251 0.09746 0.11664 0.14630 0.15874 0.16446 0.16539 0.17271 0.17691 0.18298 0.19420 0.19635 0.20552 0.20957 0.21625 0.22049 0.22724 0.23068 0.23196 0.23737 0.24817 0.25214 0.27002 0.28844 0.31227 0.32104 0.32593 0.33120 0.33838 0.34807 0.35221 0.36524 0.37275 0.39044 0.40062 0.41284 0.43044 0.44874 0.44999 0.45718 0.46177 0.47293 0.49585 0.49988 0.50631 0.52016 0.52346 0.52800 0.53343 0.54039 0.54641 0.54980 0.55628 0.56527 0.57171 0.57845 0.58994 0.59853 0.60512 0.62596 0.64054 0.64935 0.65988 0.66377 0.67694 0.68022 0.69280 0.69644 0.69901 0.70927 0.72001 0.72553 0.72795 0.73404 0.74157 0.74600 0.75090 0.75170 0.75446 0.75967 0.76744 0.76796 0.77177 0.77349 0.78471 0.79317 0.79424 0.79768 0.80765 0.82257 0.82521 0.83687 0.84363 0.84641 0.85744 0.87032 0.90400 0.91149 0.93098 0.94719 0.96031 0.99678 1.00951 1.02309 1.03698 1.04546 1.06098 1.07224 1.08765 1.10196 1.11510 1.13266 1.14631 1.14934 1.15839 1.16926 1.18799 1.20345 1.21035 1.22277 1.23330 1.24391 1.25378 1.26987 1.28441 1.29432 1.30224 1.31914 1.33187 1.33767 1.35164 1.36032 1.36755 1.39215 1.40122 1.40885 1.43006 1.44129 1.46275 1.48100 1.48989 1.49649 1.50835 1.53518 1.54204 1.55629 1.58935 1.59669 1.60985 1.61542 1.63729 1.64160 1.65685 1.67620 1.69131 1.69703 1.70634 1.72810 1.73980 1.74648 1.75386 1.77735 1.78404 1.79611 1.80342 1.81085 1.81609 1.81882 1.82554 1.83273 1.83739 1.84858 1.85574 1.86810 1.87823 1.89060 1.91716 1.93961 1.94518 1.96499 1.97192 1.97629 1.98144 1.99305 1.99632 2.00816 2.01211 2.01955 2.02288 2.02393 2.03986 2.04200 2.05222 2.06025 2.06550 2.07620 2.09409 2.11987 2.13226 2.14695 2.17453 2.19095 2.22002 2.24203 2.25944 2.26936 2.27265 2.30473 2.33065 2.34426 2.34561 2.35766 2.37815 2.38298 2.39981 2.41297 2.42556 2.43536 2.44733 2.47282 2.47939 2.50056 2.51581 2.55134 2.55726 2.57605 2.59793 2.63011 2.64031 2.65783 2.66596 2.70941 2.72405 2.73807 2.75116 2.75671 2.75843 2.76527 2.76658 2.77308 2.78130 2.80026 2.80258 2.81628 2.82598 2.83980 2.86317 2.89776 2.90934 2.93383 2.94361 2.95442 2.97434 2.99963 3.00578 3.02539 3.04449 3.04603 3.06672 3.08682 3.09602 3.13441 3.15808 3.17338 3.18921 3.21416 3.28315 3.31333 3.31948 3.33014 3.34199 3.36506 3.40021 3.55049 3.57435 3.69363 3.71838 3.75929 3.78861 3.80484 2-A. -5.4569 0.9891 1.4156 5.7236 -75.3810 -111.9161 -123.9408 -2.0022 13.3251 -7.0019 28.3650 -8.1701 -20.1948 -2.0022 13.3251 -7.0019 -101.3646 14.3262 23.1120 20.9171 1.4333 -5.0897 12.4966 15.8985 20.8297 3.9441 -3528.9156 -1928.6635 -1086.0999 -50.2586 124.7511 -8.9637 5.0632 78.3696 -25.3533 -885.8406 -949.8402 -464.9202 0.1293 48.0093 28.2472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.0504,-1.1362,-.1864;-4.3449,-.7391,-.481;-4.6587,.6184,-.448;-3.6619,1.5376,-.1266;-2.3846,1.0805,.1556;-2.1034,-.2352,.1262;-5.6712,.9574,-.6762;-2.714,-2.1749,-.1885;-5.0932,-1.4914,-.7311;-3.861,2.609,-.0999;-1.5458,1.7446,.3806;.3442,-2.3393,1.4713;.6126,-1.0446,2.1771;.7778,-3.3059,1.7725;1.2752,-.9463,3.0509;-.6467,-.707,.4347;.0812,-.2587,-.573;1.182,.61,-1.4055;.5981,.8133,-2.3046;1.2162,1.7273,-.4496;2.1808,-.4613,-1.5762;.3354,2.5637,-.4036;2.44,-.9598,-2.6456;2.7134,-.8854,-.4243;2.2541,1.7158,.3782;2.182,2.605,1.4788;3.1214,2.484,2.03;2.0681,3.6457,1.1432;1.3273,2.3269,2.1134;3.5992,-1.9835,-.5164;3.9464,-2.1826,.5041;3.0837,-2.8677,-.9199;4.454,-1.7499,-1.1678;-.4566,-2.1968,.4819;-.0195,-.0648,1.6503; 0.000000 1.385726 0.000000 2.394482 1.393666 0.000000 2.743540 2.403297 1.393565 0.000000 2.339639 2.749373 2.397798 1.385693 0.000000 1.344006 2.376363 2.754621 2.374009 1.345721 0.000000 3.389915 2.162234 1.091841 2.162386 3.392430 3.846461 0.000000 1.091818 2.192483 3.413439 3.832153 3.290029 2.057722 4.335225 0.000000 2.143771 1.090137 2.172592 3.404315 3.838919 3.354378 2.516739 2.534180 0.000000 3.832876 3.404305 2.172594 1.089997 2.140394 3.351068 2.517276 4.920258 4.327846 0.000000 3.299210 3.840159 3.412558 2.185899 1.093352 2.072565 4.330775 4.129339 4.928720 2.517564 0.000000 3.964726 5.325441 6.120534 5.799395 4.568608 3.496760 7.187843 3.483506 5.927478 6.681134 4.630337 0.000000 4.360328 5.633494 6.119124 5.499680 4.193508 3.498306 7.185777 4.235593 6.419790 6.208546 3.957985 1.498816 0.000000 4.816604 6.156986 7.062983 6.839382 5.644024 4.521113 8.109293 4.161360 6.635368 7.746575 5.730974 1.101377 2.303208 0.000000 5.406216 6.641026 7.064137 6.375059 5.087674 4.524878 8.109715 5.283658 7.426792 6.996244 4.725376 2.302648 1.100980 2.729433 0.000000 2.519541 3.810094 4.316513 3.800677 2.508650 1.561995 5.408338 2.610948 4.663266 4.648999 2.611851 2.172741 2.176176 3.251613 3.255032 0.000000 3.275169 4.453107 4.821992 4.175763 2.899051 2.293880 5.880443 3.410709 5.321568 4.897768 2.751309 2.928698 2.909134 3.907933 3.876957 1.321448 0.000000 4.738019 5.763832 5.918644 5.095036 3.921624 3.722113 6.900616 4.941191 6.651955 5.579607 3.452287 4.204308 3.987094 5.059371 4.721228 2.909427 1.630759 0.000000 4.647538 5.492702 5.578469 4.839069 3.875715 3.782388 6.478979 4.937354 6.338684 5.288598 3.560106 4.925533 4.851573 5.798501 5.677656 3.371155 2.101162 1.091142 0.000000 5.145196 6.083611 5.978612 4.892423 3.708146 3.899054 6.933946 5.544533 7.088555 5.164959 2.884056 4.581227 3.866181 5.519377 4.405111 3.190311 2.290771 1.470859 2.158378 0.000000 5.454621 6.622842 7.015492 6.343049 5.120469 4.615566 8.029722 5.368537 7.395016 6.936070 4.752100 4.023323 4.109327 4.612353 4.739708 3.478299 2.335747 1.474588 2.158691 2.643830 0.000000 5.019998 5.728908 5.359810 4.136196 3.148217 3.749971 6.223650 5.639091 6.783884 4.207619 2.196507 5.249201 4.444771 6.275568 5.013570 3.516304 2.838840 2.353180 2.597504 1.215417 3.732404 0.000000 6.018614 7.125288 7.596800 7.058037 5.940245 5.371235 8.564209 5.837589 7.790813 7.675885 5.688438 4.821233 5.158007 5.271290 5.814349 4.368027 3.217323 2.363194 2.579242 3.679809 1.208044 4.676634 0.000000 5.774222 7.060120 7.523971 6.826753 5.494620 4.891573 8.588430 5.583500 7.836119 7.452415 5.070061 3.364549 3.347511 3.798871 3.761465 3.472731 2.709879 2.354640 3.300855 3.011441 1.338085 4.189418 2.239351 0.000000 6.049038 7.093126 7.047991 5.940199 4.687330 4.780988 8.031026 6.335670 8.093189 6.198450 3.800000 4.613664 3.681017 5.416719 3.897132 3.779877 3.086226 2.356688 3.279404 1.327711 2.926540 2.238640 4.041879 2.760588 0.000000 6.644404 7.591126 7.379355 6.153689 4.992907 5.316134 8.308499 7.042621 8.636731 6.245780 3.980272 5.274807 4.033619 6.082553 3.988147 4.478945 4.101707 3.646849 4.475862 2.328503 4.328415 2.637194 5.457590 4.010848 1.416773 0.000000 7.490645 8.511154 8.375621 7.180487 5.983243 6.190086 9.325395 7.789681 9.534522 7.301028 5.004933 5.593659 4.332026 6.251603 4.027075 5.189004 4.851883 4.367641 5.286530 3.217296 4.750200 3.700009 5.846874 4.188425 2.017626 1.095846 0.000000 7.129757 7.936715 7.546287 6.236107 5.232801 5.787654 8.392456 7.649891 9.010371 6.146038 4.153966 6.236883 5.018504 7.098258 5.035214 5.178553 4.704996 4.061606 4.697976 2.634931 4.926961 2.562298 5.975279 4.837738 2.084307 1.099309 1.801417 0.000000 6.037122 6.950242 6.731452 5.525642 4.377768 4.720524 7.657420 6.472814 7.993357 5.647679 3.405307 4.811660 3.446986 5.669847 3.405186 3.989884 3.931259 3.918137 4.726717 2.634552 4.702725 2.715681 5.889724 4.322026 2.059942 1.100270 1.802856 1.796953 0.000000 6.711545 8.041123 8.658389 8.079252 6.756160 5.999102 9.727024 6.324643 8.708984 8.770329 6.416724 3.830498 4.129930 3.866324 4.382023 4.534491 3.918489 3.655087 4.475048 4.410625 2.334976 5.598353 2.631586 1.413836 4.036572 5.200337 5.164418 6.065121 5.536867 0.000000 7.108281 8.473533 9.099453 8.492614 7.130980 6.366737 10.185822 6.696346 9.149753 9.180368 6.752952 3.733097 3.899792 3.593218 3.892293 4.824794 4.449865 4.368876 5.298571 4.863261 3.226093 6.032401 3.699313 2.016131 4.251671 5.194643 4.978610 6.156691 5.457589 1.096141 0.000000 6.415934 7.740085 8.504162 8.095690 6.829908 5.910209 9.557182 5.884616 8.294092 8.882316 6.663128 3.674504 4.361366 3.571859 4.767531 4.518791 3.992809 3.993360 4.652458 4.982320 2.652713 6.108980 2.651916 2.076630 4.835438 6.042967 6.111013 6.907370 6.266572 1.100185 1.800337 0.000000 7.593117 8.883344 9.442819 8.818093 7.518511 6.853258 10.492345 7.247008 9.560610 9.448687 7.113753 4.919560 5.142122 4.957889 5.342931 5.447174 4.658130 4.041182 4.767522 4.805200 2.644690 6.012709 2.619956 2.080753 4.386319 5.579512 5.470608 6.335970 6.096071 1.099728 1.799962 1.785642 0.000000 2.880818 4.262716 5.142683 4.958839 3.816278 2.585753 6.203350 2.354886 4.844201 5.918062 4.090408 1.280925 2.311916 2.102269 3.341129 1.502634 2.271197 3.758375 4.235288 4.366340 3.768775 4.906480 4.438657 3.548283 4.761018 5.569030 6.091754 6.398921 5.129195 4.182369 4.403158 3.866429 5.199518 0.000000 3.702420 4.868952 5.137340 4.358054 3.023184 2.587418 6.196715 3.885101 5.783491 4.996949 2.686242 2.310268 1.279418 3.339920 2.101123 1.511098 2.234014 3.352173 4.098073 3.024642 3.925396 3.354619 5.030404 3.527884 3.155646 3.464711 4.062752 4.287532 2.783675 4.633666 4.639732 4.908348 5.549097 2.470166 0.000000 C12H15BN3O4(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 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-2.9718,-1.3538,-.2276;-4.2762,-1.0606,-.5923;-4.679,.2725,-.6449;-3.7586,1.2722,-.3359;-2.467,.9173,.019;-2.0995,-.3762,.0715;-5.7011,.5303,-.9293;-2.5685,-2.3662,-.1607;-4.9626,-1.8736,-.8296;-4.0282,2.3276,-.3748;-1.6834,1.6473,.2394;.4224,-2.2383,1.6207;.5761,-.8939,2.265;.9052,-3.1568,1.9899;1.194,-.7063,3.1568;-.6291,-.7321,.4603;.1092,-.2882,-.5418;1.1845,.6087,-1.3777;.6265,.7256,-2.308;1.1058,1.7735,-.483;2.2574,-.4002,-1.452;.1712,2.5498,-.5158;2.5928,-.9345,-2.4822;2.7682,-.7275,-.2594;2.1071,1.8746,.3831;1.9313,2.8124,1.4304;2.8529,2.7836,2.0227;1.7637,3.8244,1.0349;1.071,2.5104,2.0462;3.7269,-1.7666,-.2582;4.0437,-1.8891,.784;3.2875,-2.7032,-.6325;4.5909,-1.5098,-.8883;-.3443,-2.2013,.5952;-.0963,.0126,1.6623; 0.5021491 0.2498300 0.2197712 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= 375 375 375 375 375 MxSgAt= 35 MxSgA2= 35. 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= 375 375 375 375 375 MxSgAt= 35 MxSgA2= 35. 1 0.7610 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10564 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 2.80D-01 1.29D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 3.31D-02 2.77D-02. 102 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 7.40D-04 4.83D-03. 102 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 1.25D-05 4.86D-04. 102 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 1.48D-07 8.04D-05. 102 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 2.32D-09 6.49D-06. 102 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 2.59D-11 4.87D-07. 77 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 2.44D-13 4.73D-08. 22 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 2.23D-15 3.26D-09. 1 vectors produced by pass 9 Test12= 4.10D-14 1.00D-09 XBig12= 7.05D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 814 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 204.548 -13.212 208.164 19.424 -12.871 168.304 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 C C C C C N H H H H H C C H H B H C H C C O O O O C H H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 0.00866 -0.00077 0.00298 -0.00219 0.00735 -0.00983 -0.00024 -0.00011 0.00014 0.00010 -0.00033 0.01322 0.00933 -0.00106 -0.00089 0.10402 0.00036 0.18455 -0.00982 -0.03675 -0.03936 0.02407 0.03028 -0.00324 0.00846 -0.00080 0.00001 0.00070 0.00079 -0.00111 0.00006 0.00053 0.00027 -0.00338 -0.00307 9.73269 -0.86462 3.34916 -2.46044 8.26732 -3.17600 -1.05460 -0.50367 0.64240 0.45665 -1.48424 14.85993 10.48366 -4.75184 -3.96892 149.20361 1.59311 207.47034 -43.89646 -41.31611 -44.25315 -14.59193 -18.35344 1.96275 -5.12561 -0.90241 0.05246 3.11610 3.54661 -1.24522 0.26060 2.38627 1.18576 -1.09276 -0.99041 3.47287 -0.30852 1.19506 -0.87795 2.94998 -1.13328 -0.37631 -0.17972 0.22922 0.16294 -0.52961 5.30239 3.74083 -1.69558 -1.41621 53.23956 0.56846 74.03058 -15.66335 -14.74262 -15.79063 -5.20676 -6.54896 0.70036 -1.82894 -0.32200 0.01872 1.11190 1.26552 -0.44432 0.09299 0.85148 0.42311 -0.38993 -0.35340 3.24648 -0.28841 1.11716 -0.82071 2.75768 -1.05940 -0.35178 -0.16801 0.21428 0.15232 -0.49509 4.95674 3.49697 -1.58504 -1.32389 49.76897 0.53140 69.20466 -14.64228 -13.78157 -14.76126 -4.86734 -6.12205 0.65470 -1.70972 -0.30101 0.01750 1.03942 1.18302 -0.41536 0.08693 0.79598 0.39553 -0.36451 -0.33037 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 -0.005573 0.006597 -0.006025 0.006312 0.000252 0.013899 0.001713 0.000995 0.001097 0.001789 0.004745 0.047933 0.039379 -0.001060 -0.000806 -0.000112 0.014280 0.144972 0.003442 -0.005575 -0.009262 -0.068356 0.012263 0.024961 -0.031621 -0.001655 -0.000015 -0.001014 -0.001293 0.001668 0.001123 -0.000481 0.001755 -0.005294 0.013985 -0.009781 0.002970 -0.008652 0.003025 -0.010052 0.008018 -0.001276 0.001181 -0.000346 -0.000661 0.000241 -0.024149 -0.026114 0.006151 -0.004514 -0.016190 -0.007628 -0.050760 -0.028693 0.008121 0.006794 0.108016 0.115542 -0.008346 -0.007225 -0.001388 -0.000736 0.001508 -0.000801 -0.000349 -0.000263 0.001593 -0.000373 0.001651 0.006692 0.015354 -0.009567 0.014677 -0.009338 0.009800 -0.021916 -0.000438 -0.002177 -0.000750 -0.001128 -0.004986 -0.023783 -0.013265 -0.005091 0.005319 0.016302 -0.006651 -0.094213 0.025251 -0.002546 0.002468 -0.039659 -0.127805 -0.016615 0.038847 0.003043 0.000751 -0.000494 0.002094 -0.001320 -0.000860 -0.001112 -0.001382 0.003643 -0.020678 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 0.002172 -0.000297 -0.001025 -0.000605 -0.004151 0.004861 -0.000871 0.001974 0.000015 -0.000866 -0.002260 0.031039 0.020386 -0.002874 0.000829 0.068294 0.055759 0.404522 0.002240 0.003132 -0.020305 0.129785 0.236265 0.020217 0.029282 0.001317 0.001102 0.001284 0.000649 -0.001704 -0.001599 -0.002264 -0.002305 -0.042832 -0.014537 0.003814 0.001859 -0.003405 0.002064 -0.009478 0.013487 0.000376 -0.000129 0.000169 0.000099 -0.001095 -0.039906 -0.030199 -0.001295 0.002603 -0.083922 -0.056312 -0.371461 0.030458 -0.000644 0.003257 -0.089217 -0.091824 -0.021542 -0.032262 0.001205 0.001724 0.001106 0.000865 0.000605 0.000768 -0.000136 0.000139 0.032667 0.027562 0.005168 -0.001575 0.003679 -0.001564 0.003188 -0.004984 -0.000010 0.000271 -0.000139 -0.000017 0.001200 -0.015499 -0.009944 -0.002256 -0.001091 -0.073082 -0.045211 -0.295008 -0.027994 0.009141 0.010391 -0.162097 -0.106530 -0.016752 -0.052972 0.001730 0.001299 0.002247 0.001998 -0.001174 -0.000935 -0.000722 -0.000124 0.024170 0.011663 -0.2685 0.952 -0.1468 0.9462 0.232 -0.2257 0.1808 0.1995 0.9631 -0.0112 -0.006 0.0171 -1.502 -0.798 2.3 -0.536 -0.285 0.821 -0.501 -0.266 0.767 1 C 13 -0.1087 0.1177 0.9871 0.1379 0.9852 -0.1023 0.9845 -0.125 0.1233 -0.01 0.0031 0.0069 -1.336 0.415 0.921 -0.477 0.148 0.329 -0.446 0.138 0.307 2 C 13 0.1755 0.9765 -0.1249 0.9715 -0.1512 0.1824 -0.1593 0.1533 0.9753 -0.0093 -0.0065 0.0158 -1.249 -0.873 2.122 -0.446 -0.311 0.757 -0.417 -0.291 0.708 3 C 13 -0.1222 0.1147 0.9859 0.2307 0.9694 -0.0842 0.9653 -0.2171 0.1449 -0.0098 0.003 0.0068 -1.312 0.405 0.907 -0.468 0.144 0.324 -0.438 0.135 0.303 4 C 13 0.3402 0.9403 0.0106 0.7777 -0.2877 0.559 -0.5287 0.1819 0.8291 -0.0115 -0.005 0.0165 -1.545 -0.674 2.22 -0.551 -0.241 0.792 -0.516 -0.225 0.74 5 C 13 -0.3232 0.1745 0.9301 -0.2128 0.9443 -0.2512 0.9221 0.2791 0.268 -0.0275 0.0082 0.0193 -1.062 0.318 0.744 -0.379 0.114 0.265 -0.354 0.106 0.248 6 N 14 0.2684 0.9596 -0.0846 -0.1207 0.1206 0.9853 0.9557 -0.2542 0.1482 -0.0015 -5.0E-4 0.002 -0.81 -0.259 1.069 -0.289 -0.092 0.381 -0.27 -0.086 0.357 7 H 1 0.1334 -0.1546 0.9789 0.7123 -0.6718 -0.2031 0.6891 0.7244 0.0205 -0.0022 -8.0E-4 0.0031 -1.194 -0.443 1.636 -0.426 -0.158 0.584 -0.398 -0.148 0.546 8 H 1 -0.0869 0.2907 0.9529 0.0248 0.9568 -0.2896 0.9959 0.0016 0.0903 -8.0E-4 -3.0E-4 0.0011 -0.431 -0.162 0.593 -0.154 -0.058 0.212 -0.144 -0.054 0.198 9 H 1 -0.0507 -0.0573 0.9971 0.3 0.9514 0.0699 0.9526 -0.3026 0.031 -0.0011 -9.0E-4 0.0021 -0.604 -0.499 1.103 -0.216 -0.178 0.394 -0.201 -0.166 0.368 10 H 1 0.0651 -0.1862 0.9804 0.4104 0.9005 0.1438 0.9096 -0.393 -0.135 -0.0053 -6.0E-4 0.0059 -2.821 -0.318 3.139 -1.007 -0.114 1.12 -0.941 -0.106 1.047 11 H 1 0.3303 0.2231 0.9172 -0.3827 0.9199 -0.0859 0.8628 0.3227 -0.3892 -0.0419 -0.0356 0.0775 -5.626 -4.779 10.405 -2.007 -1.705 3.713 -1.877 -1.594 3.471 12 C 13 -0.1857 0.9603 0.2081 0.4394 -0.1082 0.8918 0.8789 0.257 -0.4018 -0.0322 -0.0269 0.0591 -4.322 -3.615 7.937 -1.542 -1.29 2.832 -1.442 -1.206 2.647 13 C 13 0.3624 0.2477 0.8985 0.8826 0.2185 -0.4162 -0.2994 0.9439 -0.1395 -0.0062 -0.0012 0.0074 -3.327 -0.62 3.946 -1.187 -0.221 1.408 -1.11 -0.207 1.316 14 H 1 -0.2955 0.9393 0.1743 0.8947 0.3361 -0.2943 0.335 -0.0689 0.9397 -0.005 -0.0014 0.0063 -2.655 -0.72 3.376 -0.948 -0.257 1.205 -0.886 -0.24 1.126 15 H 1 0.7901 -0.543 0.2845 0.1989 0.6662 0.7188 -0.5798 -0.5113 0.6343 -0.0773 -0.0747 0.1519 -13.229 -12.782 26.011 -4.721 -4.561 9.281 -4.413 -4.264 8.676 16 B 11 0.7577 -0.4712 0.4516 0.0131 0.7028 0.7113 0.6525 0.533 -0.5386 -0.054 -0.0524 0.1063 -28.79 -27.933 56.723 -10.273 -9.967 20.24 -9.603 -9.317 18.921 17 H 1 -0.4122 0.8427 0.3463 0.6047 -0.0313 0.7958 0.6815 0.5375 -0.4967 -0.3699 -0.3649 0.7347 -49.635 -48.96 98.595 -17.711 -17.47 35.181 -16.557 -16.331 32.888 18 C 13 -0.328 0.8215 0.4664 0.8034 0.5023 -0.3199 0.497 -0.2698 0.8247 -0.0455 -0.0073 0.0528 -24.266 -3.887 28.152 -8.659 -1.387 10.045 -8.094 -1.296 9.391 19 H 1 0.5372 -0.4686 0.7013 0.8341 0.1722 -0.524 0.1248 0.8664 0.4834 -0.0091 -0.0045 0.0137 -1.228 -0.607 1.835 -0.438 -0.217 0.655 -0.409 -0.202 0.612 20 C 13 0.7638 0.5721 -0.2989 0.4346 -0.1134 0.8935 -0.4772 0.8123 0.3352 -0.0257 0.0027 0.023 -3.455 0.367 3.088 -1.233 0.131 1.102 -1.152 0.122 1.03 21 C 13 0.4589 0.2989 0.8367 0.7887 -0.5706 -0.2288 0.409 0.7649 -0.4976 -0.1465 -0.1364 0.2829 10.6 9.868 -20.468 3.782 3.521 -7.304 3.536 3.292 -6.827 22 O 17 0.7843 -0.4901 0.3802 -0.1443 0.4519 0.8803 0.6033 0.7453 -0.2837 -0.1799 -0.1674 0.3473 13.017 12.116 -25.133 4.645 4.323 -8.968 4.342 4.041 -8.383 23 O 17 0.142 0.5131 0.8465 -0.5622 0.7456 -0.3577 0.8147 0.4251 -0.3944 -0.0304 -0.0156 0.0459 2.199 1.126 -3.324 0.785 0.402 -1.186 0.733 0.375 -1.109 24 O 17 0.7806 -0.6193 -0.0845 0.5264 0.5786 0.623 -0.3369 -0.5308 0.7777 -0.0514 -0.0376 0.089 3.716 2.722 -6.438 1.326 0.971 -2.297 1.24 0.908 -2.148 25 O 17 0.707 -0.7045 0.0621 0.6541 0.618 -0.4362 0.2689 0.349 0.8977 -0.0029 -0.0012 0.0041 -0.384 -0.163 0.547 -0.137 -0.058 0.195 -0.128 -0.054 0.182 26 C 13 -0.4744 0.8697 -0.1361 -0.67 -0.2565 0.6966 0.571 0.4216 0.7044 -0.0015 -0.0014 0.0029 -0.822 -0.739 1.561 -0.293 -0.264 0.557 -0.274 -0.247 0.521 27 H 1 -0.421 -0.37 0.8282 0.8394 -0.505 0.2011 0.3438 0.7798 0.5232 -0.0021 -0.0015 0.0036 -1.099 -0.812 1.911 -0.392 -0.29 0.682 -0.367 -0.271 0.637 28 H 1 -0.4268 0.8426 -0.3284 0.8763 0.2955 -0.3806 0.2237 0.4502 0.8645 -0.0019 -0.0014 0.0034 -1.019 -0.773 1.792 -0.363 -0.276 0.639 -0.34 -0.258 0.598 29 H 1 0.1632 0.6359 0.7543 -0.5535 -0.5739 0.6036 0.8167 -0.516 0.2583 -0.0022 -8.0E-4 0.0029 -0.292 -0.102 0.394 -0.104 -0.036 0.141 -0.098 -0.034 0.131 30 C 13 0.2424 0.7259 0.6437 -0.5842 -0.4205 0.6942 0.7745 -0.5443 0.3221 -0.0016 -9.0E-4 0.0026 -0.867 -0.502 1.369 -0.31 -0.179 0.488 -0.289 -0.167 0.457 31 H 1 0.7288 0.5216 0.4436 -0.4394 -0.1405 0.8872 -0.5251 0.8415 -0.1268 -0.0022 -9.0E-4 0.0031 -1.165 -0.496 1.662 -0.416 -0.177 0.593 -0.389 -0.165 0.554 32 H 1 0.5359 0.8419 0.0634 -0.0677 -0.032 0.9972 0.8416 -0.5387 0.0398 -0.0018 -0.0014 0.0032 -0.987 -0.74 1.727 -0.352 -0.264 0.616 -0.329 -0.247 0.576 33 H 1 0.6527 0.5749 -0.4935 0.1947 0.5022 0.8426 0.7322 -0.646 0.2158 -0.0677 0.0256 0.0421 -2.612 0.987 1.625 -0.932 0.352 0.58 -0.871 0.329 0.542 34 N 14 -2.14689762e+00 3.89148236e-01 5.56924426e-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 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 -0.000269108 -0.003356408 0.001192183 0.000696385 -0.000439907 -0.000274223 0.000745010 0.000058612 0.000102227 0.000126108 -0.000419068 0.000025788 0.003035756 0.001367058 0.000490301 0.003408358 -0.005548363 0.005912662 -0.000006597 0.000022672 0.000044712 0.000951659 -0.000607679 -0.000923887 0.000217249 -0.000061143 0.000014830 0.000227096 -0.000101262 0.000114710 0.000210927 0.000240681 0.000404375 -0.046625845 0.036714667 -0.061455733 -0.043524071 0.059792613 -0.044002534 -0.002805815 -0.004212142 -0.005334741 -0.001066395 0.006389262 0.003043775 0.039342386 -0.036439628 0.039517263 -0.003126063 -0.004137880 0.005376780 0.001541088 0.000824649 -0.002607157 -0.000359330 -0.000371863 -0.000014364 -0.000158258 0.004393480 0.006108054 0.000566631 -0.003259777 -0.002270508 0.001384554 -0.001971960 -0.002654008 0.000278306 0.002336489 0.001545441 -0.000964172 0.000224847 0.000919389 -0.001226290 -0.001074880 -0.002656189 -0.000635764 0.000838537 0.001788144 0.000131416 0.000019139 -0.000239970 0.000220433 -0.000027447 -0.000289526 -0.000256787 -0.000921268 -0.000628453 0.000330656 -0.000789539 -0.000192344 0.000289050 0.000201473 -0.000004426 -0.000172789 0.000064715 -0.000450395 -0.000071556 -0.000070879 0.000145005 0.024317086 -0.003396649 0.046853072 0.023248687 -0.046281152 0.010399747 0.061455733 0.015467066 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7619 0.7614 0.7611 0.7627 0.7619 0.7652 0.7616 0.7623 0.7610 0.7614 0.7617 0.7614 0.7621 0.7621 0.7621 0.7620 0.7621 0.7623 0.7621 0.7621 0.7621 0.7621 0.7612 0.7622 0.7618 0.7630 0.7622 0.7620 0.7621 0.7621 0.7621 0.7634 0.7625 0.7626 0.7624 0.7617 0.7618 0.7621 0.7622 0.7628 0.7620 0.7623 0.7623 0.7622 0.7620 0.7622 0.7621 0.7621 0.7621 0.7621 open 1 1 1 -955.273818861594 -955.273820619597 -0.000001758004 -955.273820765080 -0.000000145482 -955.273820770017 -0.000000004937 -955.273820773493 -0.000000003476 -955.273820773618 -0.000000000126 -955.273820773661 -0.000000000043 -955.273820774 7 0.7621 9.462983383672e+02 -5.377691400854e+03 1.901049326198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 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. 0.7621 (Enter /usr/local/CompChem/Gaussian/g16/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 C C C C C N H H H H H C C H H B H C H C C O O O O C H H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 0.00830 -0.00422 0.00647 -0.00503 0.00896 -0.01891 -0.00051 -0.00046 0.00024 0.00024 -0.00058 0.01478 0.00979 -0.00124 -0.00104 0.09843 -0.00077 0.18926 -0.00920 -0.03500 -0.03732 0.02304 0.03051 -0.00095 0.00365 -0.00080 -0.00000 0.00046 0.00079 -0.00076 0.00008 0.00047 0.00021 -0.00147 -0.00525 9.32555 -4.73899 7.27723 -5.64998 10.07398 -6.11056 -2.27786 -2.05289 1.07549 1.06888 -2.60570 16.61627 11.00444 -5.54549 -4.63929 141.18694 -3.46319 212.76244 -41.13257 -39.34941 -41.95032 -13.96377 -18.49461 0.57498 -2.21398 -0.90358 -0.00925 2.07759 3.52295 -0.85463 0.36956 2.08884 0.93255 -0.47356 -1.69717 3.32759 -1.69099 2.59670 -2.01605 3.59465 -2.18040 -0.81280 -0.73252 0.38376 0.38140 -0.92978 5.92910 3.92666 -1.97877 -1.65541 50.37901 -1.23575 75.91893 -14.67712 -14.04085 -14.96892 -4.98262 -6.59934 0.20517 -0.79000 -0.32242 -0.00330 0.74134 1.25708 -0.30495 0.13187 0.74535 0.33276 -0.16898 -0.60559 3.11067 -1.58076 2.42742 -1.88463 3.36032 -2.03826 -0.75981 -0.68477 0.35874 0.35654 -0.86917 5.54259 3.67069 -1.84978 -1.54750 47.09489 -1.15519 70.96991 -13.72035 -13.12555 -13.99312 -4.65781 -6.16914 0.19179 -0.73850 -0.30140 -0.00309 0.69301 1.17513 -0.28507 0.12327 0.69676 0.31106 -0.15796 -0.56612 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 -0.014064 0.008988 -0.012207 0.009209 -0.005549 0.016854 0.002889 0.000348 0.001178 0.002095 0.003007 0.052927 0.038054 -0.001672 -0.000617 -0.014141 0.009433 0.128239 -0.001864 -0.005812 -0.007456 -0.033037 -0.063868 0.028726 -0.014865 -0.001660 -0.000572 -0.001345 -0.001648 0.001961 0.001240 -0.000230 0.002031 0.001406 0.017508 -0.019519 0.007797 -0.019382 0.007398 -0.019827 0.022473 -0.002589 0.001860 -0.000276 -0.000987 0.000215 -0.040410 -0.035112 0.005591 -0.004781 -0.055320 -0.018842 -0.051168 -0.030875 0.013380 0.005325 0.068536 0.212282 -0.008162 -0.001150 -0.000795 -0.000306 0.001694 -0.000226 -0.001066 -0.000711 0.001214 -0.000916 0.019552 0.011054 0.033583 -0.016785 0.031589 -0.016607 0.025376 -0.039328 -0.000300 -0.002208 -0.000902 -0.001108 -0.003222 -0.012516 -0.002942 -0.003919 0.005398 0.069461 0.009408 -0.077071 0.032739 -0.007568 0.002131 -0.035499 -0.148414 -0.020564 0.016015 0.002456 0.000879 -0.000349 0.001874 -0.000895 -0.000529 -0.000984 -0.001115 -0.020959 -0.028562 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 0.001262 -0.000731 -0.000133 -0.000664 0.000639 0.000997 -0.001207 0.001315 -0.000339 -0.000442 -0.000531 0.017874 0.014201 -0.003735 0.002097 0.042633 0.046731 0.376353 0.009223 0.002648 -0.019584 0.140734 0.203722 0.022263 0.035018 0.001236 0.001076 0.000825 0.000474 -0.001553 -0.001429 -0.002348 -0.001892 -0.028601 -0.006842 -0.008761 0.007081 -0.013475 0.007129 -0.020145 0.023597 0.000707 -0.000507 0.000326 0.000243 -0.001993 -0.061753 -0.044109 -0.000999 0.002956 -0.100289 -0.062552 -0.355846 0.027664 0.000338 -0.000586 -0.104690 -0.045778 -0.013694 -0.034865 0.000314 0.001339 0.000787 0.000297 0.001325 0.000884 0.000046 0.000626 0.049330 0.027158 -0.001868 0.001078 -0.001289 0.001085 -0.004576 0.001963 -0.000390 0.000523 -0.000209 0.000083 0.001823 -0.014711 -0.007902 -0.005295 0.001869 -0.063549 -0.044493 -0.281498 -0.017816 0.006389 0.004547 -0.148636 -0.070915 -0.014676 -0.038886 0.001697 0.001487 0.002229 0.002152 -0.001146 -0.000991 -0.000806 -0.000424 0.020614 0.005302 -0.2172 0.9761 -0.0015 0.9602 0.2139 0.1798 -0.1758 -0.0376 0.9837 -0.0198 -0.0154 0.0352 -2.657 -2.07 4.726 -0.948 -0.739 1.686 -0.886 -0.69 1.577 1 C 13 -0.249 -0.0463 0.9674 0.1283 0.9885 0.0803 0.96 -0.1441 0.2402 -0.0187 0.0078 0.0109 -2.504 1.045 1.459 -0.893 0.373 0.52 -0.835 0.349 0.487 2 C 13 0.1263 0.9903 0.0583 0.9539 -0.1374 0.2667 -0.2721 -0.022 0.962 -0.0195 -0.016 0.0354 -2.613 -2.141 4.754 -0.933 -0.764 1.696 -0.872 -0.714 1.586 3 C 13 -0.2499 -0.0469 0.9671 0.0871 0.9937 0.0707 0.9643 -0.1019 0.2443 -0.0185 0.0074 0.0111 -2.483 0.995 1.487 -0.886 0.355 0.531 -0.828 0.332 0.496 4 C 13 0.2113 0.9592 0.1881 0.8734 -0.2717 0.4043 -0.4388 -0.0789 0.8951 -0.0206 -0.0151 0.0357 -2.762 -2.023 4.785 -0.986 -0.722 1.707 -0.921 -0.675 1.596 5 C 13 -0.3418 -0.0214 0.9395 -0.3854 0.915 -0.1194 0.8571 0.4029 0.3209 -0.048 0.0218 0.0262 -1.85 0.841 1.009 -0.66 0.3 0.36 -0.617 0.28 0.337 6 N 14 0.1931 0.9765 0.0952 -0.2247 -0.0504 0.9731 0.9551 -0.2093 0.2096 -0.0029 -4.0E-4 0.0033 -1.529 -0.236 1.765 -0.546 -0.084 0.63 -0.51 -0.079 0.589 7 H 1 0.262 -0.1943 0.9453 0.8304 -0.4537 -0.3234 0.4917 0.8697 0.0425 -0.0025 -2.0E-4 0.0026 -1.31 -0.093 1.403 -0.468 -0.033 0.501 -0.437 -0.031 0.468 8 H 1 -0.1092 0.2312 0.9668 0.2561 0.9463 -0.1973 0.9605 -0.2261 0.1625 -0.001 -3.0E-4 0.0013 -0.528 -0.173 0.7 -0.188 -0.062 0.25 -0.176 -0.058 0.234 9 H 1 -0.1363 -0.5758 0.8061 0.0698 0.8061 0.5876 0.9882 -0.1363 0.0697 -0.0012 -0.001 0.0022 -0.645 -0.515 1.159 -0.23 -0.184 0.414 -0.215 -0.172 0.387 10 H 1 0.2226 -0.3372 0.9147 0.3759 0.8954 0.2386 0.8995 -0.2907 -0.3261 -0.0044 5.0E-4 0.0039 -2.336 0.255 2.081 -0.834 0.091 0.743 -0.779 0.085 0.694 11 H 1 0.4059 0.4265 0.8083 -0.3541 0.8887 -0.2911 0.8426 0.1681 -0.5117 -0.0513 -0.0427 0.094 -6.882 -5.732 12.613 -2.456 -2.045 4.501 -2.296 -1.912 4.207 12 C 13 -0.2053 0.978 -0.038 0.5126 0.1405 0.8471 0.8337 0.1544 -0.5301 -0.0378 -0.0309 0.0687 -5.07 -4.153 9.223 -1.809 -1.482 3.291 -1.691 -1.385 3.076 13 C 13 0.4245 0.443 0.7896 0.8597 0.0765 -0.5051 -0.2842 0.8933 -0.3483 -0.0074 -0.0014 0.0088 -3.963 -0.756 4.719 -1.414 -0.27 1.684 -1.322 -0.252 1.574 14 H 1 -0.3487 0.935 -0.0646 0.8491 0.286 -0.4441 0.3968 0.2097 0.8936 -0.0057 -0.0015 0.0071 -3.037 -0.778 3.815 -1.084 -0.277 1.361 -1.013 -0.259 1.272 15 H 1 -0.3293 0.9286 0.1714 0.7857 0.1687 0.5952 -0.5237 -0.3306 0.7851 -0.0822 -0.081 0.1631 -14.068 -13.86 27.929 -5.02 -4.946 9.966 -4.693 -4.623 9.316 16 B 11 0.7588 -0.5343 0.3725 0.1619 0.7087 0.6866 0.6309 0.4607 -0.6243 -0.0542 -0.0513 0.1055 -28.91 -27.355 56.265 -10.316 -9.761 20.077 -9.643 -9.125 18.768 17 H 1 -0.5834 0.8088 0.074 0.4501 0.2462 0.8583 0.676 0.5341 -0.5077 -0.3484 -0.3444 0.6928 -46.751 -46.22 92.971 -16.682 -16.493 33.174 -15.594 -15.417 31.012 18 C 13 -0.423 0.8354 0.3509 0.7877 0.5304 -0.3133 0.4478 -0.1439 0.8825 -0.043 -0.0067 0.0497 -22.958 -3.551 26.509 -8.192 -1.267 9.459 -7.658 -1.185 8.842 19 H 1 0.1171 -0.2807 0.9526 0.9855 -0.0859 -0.1464 0.123 0.9559 0.2665 -0.0094 -0.0061 0.0155 -1.263 -0.818 2.08 -0.451 -0.292 0.742 -0.421 -0.273 0.694 20 C 13 0.8006 0.592 -0.0926 0.2017 -0.1208 0.972 -0.5642 0.7968 0.2161 -0.0219 0.0014 0.0204 -2.935 0.194 2.741 -1.047 0.069 0.978 -0.979 0.065 0.914 21 C 13 0.3082 0.4022 0.8621 0.8119 -0.5835 -0.018 0.4958 0.7055 -0.5063 -0.1423 -0.1319 0.2741 10.294 9.542 -19.835 3.673 3.405 -7.078 3.434 3.183 -6.616 22 O 17 0.8103 -0.3378 0.4788 -0.3583 0.3609 0.861 0.4637 0.8692 -0.1714 -0.1759 -0.1591 0.3349 12.725 11.512 -24.236 4.54 4.108 -8.648 4.244 3.84 -8.084 23 O 17 -0.0236 0.5685 0.8223 -0.5185 0.6963 -0.4963 0.8548 0.4381 -0.2783 -0.0303 -0.0143 0.0446 2.194 1.033 -3.227 0.783 0.369 -1.151 0.732 0.345 -1.076 24 O 17 0.8124 -0.5744 0.0999 0.3263 0.59 0.7385 -0.4832 -0.5674 0.6668 -0.0439 -0.0305 0.0744 3.177 2.204 -5.381 1.134 0.786 -1.92 1.06 0.735 -1.795 25 O 17 0.7443 -0.6462 0.1686 0.6482 0.6383 -0.4152 0.1606 0.4183 0.894 -0.0027 -6.0E-4 0.0033 -0.357 -0.086 0.444 -0.127 -0.031 0.158 -0.119 -0.029 0.148 26 C 13 0.7683 -0.6393 -0.0324 -0.4484 -0.5737 0.6854 0.4568 0.5121 0.7274 -0.0015 -0.0012 0.0028 -0.813 -0.663 1.476 -0.29 -0.236 0.527 -0.271 -0.221 0.492 27 H 1 -0.5462 -0.3458 0.763 0.8053 -0.4674 0.3647 0.2305 0.8136 0.5337 -0.0019 -0.0015 0.0034 -1.026 -0.783 1.809 -0.366 -0.279 0.645 -0.342 -0.261 0.603 28 H 1 0.7888 -0.5583 0.2571 0.6061 0.6371 -0.4762 0.1021 0.5315 0.8409 -0.0019 -0.0014 0.0033 -1.006 -0.738 1.745 -0.359 -0.263 0.622 -0.336 -0.246 0.582 29 H 1 0.1003 0.786 0.61 -0.5365 -0.4736 0.6985 0.8379 -0.3973 0.3741 -0.0022 -0.0011 0.0033 -0.289 -0.152 0.441 -0.103 -0.054 0.157 -0.096 -0.051 0.147 30 C 13 0.2507 0.8302 0.498 -0.553 -0.2994 0.7775 0.7946 -0.4703 0.384 -0.0017 -8.0E-4 0.0025 -0.927 -0.414 1.341 -0.331 -0.148 0.478 -0.309 -0.138 0.447 31 H 1 0.7128 0.5892 0.3804 -0.403 -0.0999 0.9097 -0.5741 0.8018 -0.1663 -0.0021 -9.0E-4 0.0031 -1.146 -0.488 1.634 -0.409 -0.174 0.583 -0.382 -0.163 0.545 32 H 1 0.4095 0.8969 0.1668 -0.2301 -0.0754 0.9702 0.8828 -0.4357 0.1755 -0.0019 -0.0012 0.0031 -0.992 -0.656 1.648 -0.354 -0.234 0.588 -0.331 -0.219 0.55 33 H 1 -0.6076 -0.3471 0.7144 0.2178 0.7921 0.5702 0.7638 -0.5021 0.4057 -0.0729 0.0265 0.0464 -2.813 1.023 1.79 -1.004 0.365 0.639 -0.938 0.341 0.597 34 N 14 PT60229.300S 2024-06-25T11:34:12.000 -19.28730 -19.28578 -19.22816 -19.22576 -14.53948 -14.40173 -14.40128 -10.41674 -10.41217 -10.38634 -10.38189 -10.36638 -10.35385 -10.35157 -10.34086 -10.33671 -10.32361 -10.32182 -10.32160 -6.84832 -1.19390 -1.18625 -1.11548 -1.09400 -1.09174 -1.02236 -0.95107 -0.92250 -0.90652 -0.87741 -0.81064 -0.78062 -0.77798 -0.77401 -0.73309 -0.68115 -0.66458 -0.64198 -0.62911 -0.61605 -0.60986 -0.60946 -0.59360 -0.58136 -0.57406 -0.57165 -0.56175 -0.55906 -0.55643 -0.54067 -0.52708 -0.52040 -0.49813 -0.49198 -0.49014 -0.48524 -0.47395 -0.46719 -0.45952 -0.45739 -0.43754 -0.42588 -0.41763 -0.39901 -0.38913 -0.37706 -0.37369 -0.36689 -0.35143 -0.33949 -0.32885 -0.32176 -0.25936 -0.01789 0.01221 0.03228 0.08833 0.12026 0.14782 0.15860 0.15964 0.16465 0.17189 0.17534 0.18685 0.18848 0.19806 0.20977 0.21417 0.21979 0.22271 0.22788 0.23016 0.23695 0.23886 0.24390 0.25665 0.27684 0.28265 0.31286 0.32122 0.32726 0.33144 0.33623 0.34916 0.35426 0.37368 0.38620 0.39299 0.39565 0.41806 0.42865 0.44332 0.44970 0.45460 0.46757 0.47944 0.49530 0.50691 0.51246 0.52318 0.52738 0.53441 0.53912 0.54605 0.54829 0.55796 0.56374 0.56673 0.57368 0.57846 0.58988 0.60169 0.60684 0.63328 0.64077 0.65660 0.66004 0.67200 0.68273 0.69275 0.69655 0.70374 0.71171 0.71779 0.72507 0.72588 0.73397 0.73583 0.73669 0.74367 0.75090 0.75433 0.75686 0.76230 0.76554 0.76979 0.77403 0.77482 0.77815 0.78665 0.79563 0.79772 0.80402 0.81719 0.82370 0.83378 0.84719 0.85730 0.87548 0.89522 0.90317 0.92599 0.93688 0.95690 0.97428 0.99570 1.00922 1.01800 1.02828 1.05602 1.06699 1.07907 1.09015 1.11210 1.11915 1.12256 1.14735 1.15087 1.16862 1.18263 1.19203 1.20481 1.21118 1.22738 1.23410 1.25650 1.25826 1.27509 1.28996 1.30393 1.31012 1.31447 1.33608 1.33819 1.35688 1.36070 1.37551 1.38148 1.40225 1.40765 1.42278 1.44469 1.44890 1.48018 1.48732 1.50514 1.52161 1.54325 1.55232 1.57796 1.59334 1.59570 1.61022 1.61459 1.63617 1.64531 1.67172 1.69138 1.69795 1.70813 1.71441 1.72225 1.74474 1.76025 1.77143 1.77602 1.78747 1.80231 1.80341 1.81456 1.82341 1.82626 1.83279 1.84079 1.85764 1.86623 1.87406 1.88438 1.89371 1.90618 1.92478 1.94178 1.94367 1.96620 1.97401 1.98170 1.98215 1.98926 2.00436 2.01459 2.01771 2.01959 2.02874 2.03467 2.04253 2.05405 2.05735 2.07785 2.08526 2.09016 2.10692 2.13051 2.13907 2.14435 2.17834 2.19038 2.23313 2.24085 2.26529 2.27383 2.28533 2.31414 2.32659 2.34859 2.35117 2.37310 2.39024 2.39524 2.41142 2.41669 2.43467 2.43855 2.45481 2.47540 2.48468 2.49521 2.51467 2.54712 2.57562 2.62106 2.62983 2.63433 2.65664 2.68170 2.71213 2.72637 2.74624 2.75279 2.75842 2.76037 2.76619 2.77157 2.77226 2.78456 2.80550 2.81531 2.82270 2.83857 2.85055 2.89610 2.90331 2.90955 2.91785 2.93112 2.96211 2.97722 2.99499 3.00389 3.01640 3.02662 3.04406 3.06838 3.08970 3.09288 3.10236 3.14368 3.17836 3.20053 3.20898 3.25422 3.29313 3.31352 3.33505 3.34400 3.34691 3.40787 3.47186 3.54863 3.57017 3.69816 3.72666 3.75448 3.79072 3.80183 -19.28686 -19.28554 -19.22655 -19.22379 -14.54006 -14.40231 -14.40169 -10.41728 -10.41285 -10.38592 -10.38146 -10.36598 -10.35407 -10.35180 -10.34087 -10.33672 -10.32263 -10.32091 -10.31366 -6.84533 -1.19243 -1.18512 -1.11552 -1.09104 -1.08865 -1.02111 -0.95076 -0.92256 -0.90604 -0.86356 -0.81016 -0.77832 -0.77387 -0.77028 -0.72920 -0.68011 -0.66106 -0.64034 -0.62842 -0.61334 -0.60818 -0.60560 -0.59225 -0.57554 -0.57166 -0.57010 -0.56052 -0.55783 -0.55468 -0.53919 -0.52349 -0.51383 -0.49624 -0.48915 -0.48678 -0.48036 -0.46781 -0.46473 -0.45520 -0.45405 -0.43598 -0.42348 -0.41601 -0.38838 -0.37977 -0.37023 -0.36740 -0.35913 -0.35163 -0.33517 -0.32716 -0.32179 -0.04309 -0.00767 0.01359 0.04402 0.09876 0.12058 0.15463 0.15980 0.16260 0.16863 0.17344 0.18652 0.18748 0.19434 0.19856 0.21037 0.21493 0.22010 0.22318 0.22878 0.23079 0.23863 0.23976 0.24479 0.25949 0.27779 0.28545 0.31374 0.32402 0.32871 0.33246 0.33736 0.35212 0.35617 0.37694 0.39260 0.39421 0.39935 0.42002 0.43409 0.44456 0.45087 0.45795 0.47015 0.48835 0.49718 0.50846 0.51384 0.52495 0.52855 0.53547 0.54012 0.54758 0.54978 0.56038 0.56487 0.56872 0.57550 0.57988 0.59225 0.60389 0.61096 0.63575 0.64287 0.65863 0.66233 0.67390 0.68387 0.69420 0.69735 0.70533 0.71286 0.71901 0.72621 0.72907 0.73525 0.73772 0.73958 0.74560 0.75215 0.75546 0.75783 0.76359 0.76687 0.77160 0.77460 0.77944 0.77987 0.79037 0.79805 0.79871 0.80566 0.81810 0.82493 0.83743 0.84962 0.85912 0.87620 0.89659 0.90473 0.92909 0.93795 0.95820 0.97643 0.99683 1.01296 1.01874 1.03010 1.05717 1.06855 1.08081 1.09262 1.11296 1.12037 1.12471 1.14916 1.15259 1.17025 1.18418 1.19301 1.20828 1.21312 1.22878 1.23536 1.25790 1.26012 1.27784 1.29040 1.30580 1.31170 1.31631 1.33825 1.34103 1.35828 1.36296 1.37805 1.38590 1.40610 1.40953 1.42777 1.44735 1.45262 1.48296 1.48903 1.50846 1.52868 1.54792 1.55419 1.58027 1.59588 1.59854 1.61047 1.61604 1.63818 1.64809 1.67329 1.69203 1.70019 1.70919 1.71556 1.72295 1.74547 1.76182 1.77267 1.77764 1.79092 1.80262 1.80449 1.81646 1.82445 1.82957 1.83411 1.84199 1.85897 1.86873 1.87510 1.88649 1.89452 1.91044 1.92691 1.94373 1.94428 1.96756 1.97884 1.98243 1.98428 1.99264 2.00587 2.01575 2.01866 2.02071 2.02949 2.03630 2.04431 2.05679 2.05941 2.07980 2.08667 2.09300 2.10990 2.13485 2.14328 2.14527 2.17859 2.19059 2.23732 2.24266 2.26580 2.27611 2.29621 2.31562 2.33571 2.35155 2.35427 2.37524 2.39175 2.39583 2.41344 2.41710 2.44057 2.44266 2.45696 2.47594 2.48515 2.49805 2.51773 2.55069 2.57676 2.62187 2.63148 2.63822 2.65728 2.68251 2.71379 2.73496 2.75026 2.75728 2.75918 2.76104 2.76759 2.77190 2.77319 2.78627 2.80801 2.81808 2.82556 2.84101 2.85322 2.89667 2.90444 2.91164 2.91931 2.93657 2.96420 2.97968 2.99648 3.00562 3.01705 3.02879 3.04618 3.06869 3.09130 3.09472 3.10363 3.14476 3.17864 3.20082 3.21205 3.25463 3.29522 3.31531 3.33903 3.34605 3.34858 3.40856 3.47268 3.54945 3.57207 3.69874 3.72685 3.75663 3.79207 3.80362 2-A. -2.18043969e+00 -3.73049659e-03 8.01050595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5421 -0.0095 2.0361 5.9043 -81.5745 -114.2494 -121.0230 -0.3451 15.1117 -2.1013 24.0411 -8.6338 -15.4074 -0.3451 15.1117 -2.1013 -88.9792 13.5421 25.6430 13.0780 -4.8777 -4.3817 2.8423 11.8997 16.8380 -9.0190 -3531.5282 -1739.4701 -1088.8433 -52.0111 178.8593 2.5304 43.6548 80.0762 -29.4643 -862.8051 -953.7617 -450.2259 -1.2640 41.8711 34.8865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -955.2738208 0.762104 0. 0.750116 9.041E-9 3.574E-6 18.5306071,-6.048731,-12.481876,-2.5132473,9.8412434,-1.9065645 C01 [X(C12H15B1N3O4)] -2.1436825 0.0953677 0.8896874 -0.000000303 0.000000885 0.000001767 0.000000153 0.000001576 -0.000001360 0.000000392 0.000002328 -0.000000507 0.000000448 0.000001558 -0.000000156 0.000000941 0.000001252 -0.000003597 0.000000136 -0.000001509 -0.000002221 0.000000499 0.000002551 -0.000000477 -0.000001085 0.000001177 -0.000001524 -0.000000459 0.000002381 -0.000001432 0.000001210 0.000001763 0.000000090 0.000000137 -0.000000497 0.000003767 -0.000003735 -0.000001875 -0.000003791 0.000010052 -0.000017715 0.000008789 -0.000002193 -0.000001139 -0.000001378 -0.000000187 -0.000002523 0.000000488 -0.000000378 0.000000730 0.000000368 0.000000860 0.000000826 -0.000001555 0.000000946 0.000002041 -0.000002122 0.000000440 0.000002126 0.000000925 -0.000000011 -0.000002808 0.000003555 -0.000000346 -0.000002890 0.000001260 0.000000931 -0.000000350 0.000001801 -0.000000301 0.000001130 -0.000000430 -0.000002159 -0.000001928 -0.000000203 0.000002623 0.000001323 -0.000000839 0.000000711 -0.000001694 0.000001708 0.000000369 -0.000002548 0.000002080 0.000002100 -0.000001196 0.000001766 -0.000000169 -0.000001135 0.000000823 0.000000784 -0.000000816 0.000001000 -0.000000620 -0.000001614 -0.000000154 -0.000000785 -0.000000710 0.000000043 -0.000000973 -0.000001470 -0.000000541 0.000002262 0.000002126 0.000002061 -0.000012292 0.000018646 -0.000010003 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.0504,-1.1362,-.1864;-4.3449,-.7391,-.481;-4.6587,.6184,-.448;-3.6619,1.5377,-.1266;-2.3846,1.0805,.1556;-2.1034,-.2352,.1262;-5.6712,.9574,-.6762;-2.714,-2.1749,-.1885;-5.0932,-1.4914,-.7311;-3.861,2.609,-.0999;-1.5458,1.7446,.3806;.3442,-2.3393,1.4713;.6126,-1.0446,2.1771;.7778,-3.3059,1.7725;1.2752,-.9463,3.0509;-.6467,-.707,.4347;.0812,-.2587,-.573;1.182,.61,-1.4055;.5981,.8133,-2.3046;1.2162,1.7273,-.4496;2.1808,-.4613,-1.5762;.3354,2.5637,-.4036;2.44,-.9598,-2.6456;2.7134,-.8854,-.4243;2.2541,1.7158,.3782;2.182,2.605,1.4788;3.1214,2.484,2.03;2.0681,3.6457,1.1432;1.3273,2.3269,2.1134;3.5992,-1.9835,-.5164;3.9464,-2.1826,.5041;3.0837,-2.8677,-.9199;4.454,-1.7499,-1.1678;-.4566,-2.1968,.4819;-.0195,-.0648,1.6503; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 99 C1[X(C12H15BN3O4)] 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 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.0504,-1.1362,-.1864;-4.3449,-.7391,-.481;-4.6587,.6184,-.448;-3.6619,1.5376,-.1266;-2.3846,1.0805,.1556;-2.1034,-.2352,.1262;-5.6712,.9574,-.6762;-2.714,-2.1749,-.1885;-5.0932,-1.4914,-.7311;-3.861,2.609,-.0999;-1.5458,1.7446,.3806;.3442,-2.3393,1.4713;.6126,-1.0446,2.1771;.7778,-3.3059,1.7725;1.2752,-.9463,3.0509;-.6467,-.707,.4347;.0812,-.2587,-.573;1.182,.61,-1.4055;.5981,.8133,-2.3046;1.2162,1.7273,-.4496;2.1808,-.4613,-1.5762;.3354,2.5637,-.4036;2.44,-.9598,-2.6456;2.7134,-.8854,-.4243;2.2541,1.7158,.3782;2.182,2.605,1.4788;3.1214,2.484,2.03;2.0681,3.6457,1.1432;1.3273,2.3269,2.1134;3.5992,-1.9835,-.5164;3.9464,-2.1826,.5041;3.0837,-2.8677,-.9199;4.454,-1.7499,-1.1678;-.4566,-2.1968,.4819;-.0195,-.0648,1.6503; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 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 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 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 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_2COOMe_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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 20 20 21 21 24 25 26 26 26 30 30 30 2 6 8 3 9 4 7 5 10 6 11 16 13 14 34 15 35 17 34 35 18 19 20 21 22 25 23 24 30 26 27 28 29 31 32 33 1.3857 1.344 1.0918 1.3937 1.0901 1.3936 1.0918 1.3857 1.09 1.3457 1.0934 1.562 1.4988 1.1014 1.2809 1.101 1.2794 1.3214 1.5026 1.5111 1.6308 1.0911 1.4709 1.4746 1.2154 1.3277 1.208 1.3381 1.4138 1.4168 1.0958 1.0993 1.1003 1.0961 1.1002 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 34 17 17 17 19 19 20 18 18 22 18 18 23 21 20 25 25 25 27 27 28 24 24 24 31 31 32 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 21 21 24 25 26 26 26 26 26 26 30 30 30 30 30 30 34 35 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 34 34 15 35 35 17 34 35 34 35 35 19 20 21 20 21 21 22 25 25 23 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 16 16 121.0373 124.0596 114.9029 118.9736 119.4865 121.5399 119.1409 120.4177 120.4407 119.2527 121.5601 119.1852 120.713 123.2772 115.9816 120.8807 120.0407 119.0683 123.9812 112.3117 123.7051 123.9594 112.2787 123.7617 105.1061 115.061 114.685 106.896 103.9264 110.0966 99.1337 95.0806 97.43 113.9809 113.729 127.6884 122.0399 114.6298 123.2896 123.2016 113.5932 123.0861 116.0684 116.045 106.1306 111.2428 109.2044 110.2964 110.3558 109.5619 106.192 110.767 111.1341 110.1102 110.1101 108.5223 102.3314 102.1741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 16 16 17 17 18 18 10 10 -1 -2 177.7393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 159.5385 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 34 34 13 14 12 15 6 6 6 34 34 34 35 35 35 6 17 35 6 17 34 17 17 19 19 21 21 17 17 19 19 20 20 18 22 18 23 21 21 21 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 34 34 35 35 18 18 18 18 18 18 18 18 18 34 34 34 35 35 35 20 20 20 20 20 20 21 21 21 21 21 21 25 25 24 24 30 30 30 26 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 34 35 17 34 35 15 35 15 35 16 16 16 16 19 20 21 19 20 21 19 20 21 12 12 12 13 13 13 22 25 22 25 22 25 23 24 23 24 23 24 26 26 30 30 31 32 33 27 28 29 -0.0741 -179.9935 -179.9199 0.1607 -0.3186 -179.1415 179.5405 0.7177 0.3063 179.9969 -179.776 -0.0854 -0.1596 179.3272 -179.8501 -0.3633 -0.2279 177.7643 -179.727 -1.7348 0.4714 179.3055 -177.6613 1.1728 111.6068 -5.6865 -134.913 -67.2373 175.4695 46.2429 0.7054 -179.125 -179.8049 0.3647 5.1626 -175.346 -5.6356 174.5336 -27.8551 86.2164 -146.0366 101.2751 -144.6534 -16.9064 -145.3271 -31.2556 96.4915 -140.0899 103.6337 -8.6365 140.4958 -105.3323 8.8458 -77.0711 100.6822 25.284 -156.9627 179.4703 -2.7763 111.6512 -64.488 8.2251 -167.9142 -146.0151 37.8457 -167.549 10.1727 175.1921 -0.9522 179.1576 -61.3032 59.4159 -178.3985 -58.4089 62.6426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02681 0.00118 0.00276 0.00284 0.00397 0.00461 0.00977 0.01283 0.01404 0.01604 0.01712 0.01745 0.01773 0.01944 0.02080 0.02223 0.02443 0.02503 0.02611 0.02759 0.03103 0.03134 0.03233 0.03376 0.03470 0.04555 0.04890 0.04983 0.05258 0.05472 0.06625 0.07920 0.08232 0.08335 0.08432 0.08481 0.09998 0.10195 0.10817 0.11373 0.11757 0.11979 0.12100 0.12446 0.13116 0.13388 0.13507 0.13663 0.16649 0.18218 0.18930 0.18958 0.19050 0.19100 0.19170 0.19293 0.19578 0.19924 0.20901 0.21157 0.24614 0.24918 0.25454 0.25584 0.25785 0.27641 0.28305 0.28867 0.29718 0.33643 0.34347 0.34437 0.34505 0.34575 0.34684 0.34923 0.35442 0.35536 0.36488 0.36663 0.36876 0.36957 0.37057 0.37100 0.37206 0.40426 0.40852 0.42596 0.44704 0.45568 0.49684 0.51141 0.52364 0.52803 0.56468 0.62850 0.70428 0.87580 0.91443 R21 R18 A60 D59 D48 1 0.82617 -0.31024 -0.16441 0.11785 0.11289 D51 D65 D27 D30 D62 Angle between quadratic step and forces= 78.36 degrees. 1 2 0.00034138 0.00000006 0.00000004 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 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 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 2.61864 2.53980 2.06324 2.63365 2.06006 2.63346 2.06328 2.61858 2.05980 2.54304 2.06614 2.95174 2.83235 2.08130 2.42060 2.08055 2.41775 2.49718 2.83957 2.85556 3.08169 2.06196 2.77952 2.78657 2.29680 2.50901 2.28287 2.52861 2.67176 2.67731 2.07085 2.07739 2.07921 2.07141 2.07905 2.07818 2.11250 2.16525 2.00543 2.07648 2.08543 2.12127 2.07940 2.10169 2.10209 2.08135 2.12162 2.08017 2.10684 2.15159 2.02426 2.10977 2.09511 2.07813 2.16388 1.96021 2.15906 2.16350 1.95963 2.16005 1.83445 2.00819 2.00163 1.86569 1.81386 1.92155 1.73021 1.65947 1.70047 1.98934 1.98495 2.22858 2.13000 2.00067 2.15181 2.15027 1.98258 2.14826 2.02578 2.02537 1.85233 1.94155 1.90598 1.92503 1.92607 1.91222 1.85340 1.93325 1.93966 1.92179 1.92178 1.89407 1.78602 1.78327 3.10214 2.78447 -0.00129 -3.14148 -3.14019 0.00280 -0.00556 -3.12661 3.13357 0.01253 0.00535 3.14154 -3.13768 -0.00149 -0.00279 3.12985 -3.13898 -0.00634 -0.00398 3.10257 -3.13683 -0.03028 0.00823 3.12947 -3.10077 0.02047 1.94791 -0.09925 -2.35468 -1.17351 3.06252 0.80709 0.01231 -3.12632 -3.13819 0.00637 0.09011 -3.06037 -0.09836 3.04619 -0.48616 1.50476 -2.54882 1.76758 -2.52468 -0.29507 -2.53644 -0.54551 1.68409 -2.44503 1.80875 -0.15074 2.45211 -1.83840 0.15439 -1.34514 1.75724 0.44129 -2.73952 3.13235 -0.04846 1.94868 -1.12553 0.14355 -2.93066 -2.54844 0.66053 -2.92428 0.17755 3.05768 -0.01662 3.12689 -1.06994 1.03700 -3.11364 -1.01943 1.09332 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00008 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00009 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00006 0.00000 0.00005 -0.00001 0.00002 -0.00006 -0.00002 0.00036 0.00034 0.00035 0.00032 0.00030 0.00031 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00021 0.00020 0.00021 0.00020 0.00020 0.00020 0.00020 0.00019 0.00020 0.00002 0.00003 0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00006 0.00005 0.00008 0.00012 0.00014 -0.00008 -0.00009 -0.00006 -0.00006 -0.00012 -0.00012 0.00000 0.00003 0.00003 0.00002 -0.00042 -0.00043 -0.00044 -0.00046 -0.00048 -0.00047 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 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00008 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00009 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00006 0.00000 0.00005 -0.00001 0.00002 -0.00006 -0.00002 0.00036 0.00034 0.00035 0.00032 0.00030 0.00031 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00021 0.00020 0.00021 0.00020 0.00020 0.00020 0.00020 0.00019 0.00020 0.00002 0.00003 0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00006 0.00005 0.00008 0.00012 0.00014 -0.00008 -0.00009 -0.00006 -0.00006 -0.00012 -0.00012 0.00000 0.00003 0.00003 0.00002 -0.00042 -0.00043 -0.00044 -0.00046 -0.00048 -0.00047 2.61864 2.53980 2.06324 2.63365 2.06006 2.63346 2.06328 2.61858 2.05980 2.54305 2.06615 2.95174 2.83235 2.08130 2.42059 2.08055 2.41778 2.49718 2.83956 2.85557 3.08166 2.06196 2.77952 2.78657 2.29681 2.50901 2.28287 2.52861 2.67176 2.67732 2.07085 2.07740 2.07921 2.07141 2.07905 2.07818 2.11250 2.16525 2.00544 2.07648 2.08543 2.12127 2.07940 2.10169 2.10209 2.08135 2.12163 2.08018 2.10684 2.15160 2.02426 2.10977 2.09512 2.07812 2.16388 1.96021 2.15906 2.16350 1.95963 2.16005 1.83443 2.00817 2.00164 1.86571 1.81385 1.92155 1.73022 1.65949 1.70040 1.98934 1.98496 2.22859 2.12999 2.00068 2.15180 2.15027 1.98257 2.14827 2.02579 2.02535 1.85232 1.94155 1.90599 1.92503 1.92607 1.91222 1.85340 1.93324 1.93966 1.92178 1.92180 1.89407 1.78603 1.78327 3.10223 2.78447 -0.00129 -3.14148 -3.14016 0.00284 -0.00555 -3.12664 3.13355 0.01247 0.00534 3.14154 -3.13769 -0.00149 -0.00279 3.12986 -3.13898 -0.00634 -0.00397 3.10263 -3.13683 -0.03023 0.00821 3.12949 -3.10084 0.02044 1.94826 -0.09891 -2.35433 -1.17319 3.06282 0.80740 0.01233 -3.12631 -3.13817 0.00638 0.09009 -3.06038 -0.09836 3.04618 -0.48596 1.50496 -2.54861 1.76778 -2.52448 -0.29487 -2.53624 -0.54532 1.68430 -2.44501 1.80878 -0.15072 2.45209 -1.83844 0.15438 -1.34511 1.75730 0.44134 -2.73944 3.13246 -0.04831 1.94860 -1.12561 0.14350 -2.93072 -2.54856 0.66041 -2.92428 0.17758 3.05771 -0.01660 3.12647 -1.07037 1.03657 -3.11410 -1.01991 1.09285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.001427 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.992035e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 16 16 16 17 18 18 18 20 20 21 21 24 25 26 26 26 30 30 30 2 6 8 3 9 4 7 5 10 6 11 16 13 14 34 15 35 17 34 35 18 19 20 21 22 25 23 24 30 26 27 28 29 31 32 33 1.3857 1.344 1.0918 1.3937 1.0901 1.3936 1.0918 1.3857 1.09 1.3457 1.0934 1.562 1.4988 1.1014 1.2809 1.101 1.2794 1.3214 1.5026 1.5111 1.6308 1.0911 1.4709 1.4746 1.2154 1.3277 1.208 1.3381 1.4138 1.4168 1.0958 1.0993 1.1003 1.0961 1.1002 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 14 12 12 15 6 6 6 17 17 34 17 17 17 19 19 20 18 18 22 18 18 23 21 20 25 25 25 27 27 28 24 24 24 31 31 32 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 21 21 24 25 26 26 26 26 26 26 30 30 30 30 30 30 34 35 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 16 16 14 34 34 15 35 35 17 34 35 34 35 35 19 20 21 20 21 21 22 25 25 23 24 24 30 26 27 28 29 28 29 29 31 32 33 32 33 33 16 16 121.0373 124.0596 114.9029 118.9736 119.4865 121.5399 119.1409 120.4177 120.4407 119.2527 121.5601 119.1852 120.713 123.2772 115.9816 120.8807 120.0407 119.0683 123.9812 112.3117 123.7051 123.9594 112.2787 123.7617 105.1061 115.061 114.685 106.896 103.9264 110.0966 99.1337 95.0806 97.43 113.9809 113.729 127.6884 122.0399 114.6298 123.2896 123.2016 113.5932 123.0861 116.0684 116.045 106.1306 111.2428 109.2044 110.2964 110.3558 109.5619 106.192 110.767 111.1341 110.1102 110.1101 108.5223 102.3314 102.1741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 16 17 18 10 -1 177.7393 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 14 14 34 34 13 14 12 15 6 6 6 34 34 34 35 35 35 6 17 35 6 17 34 17 17 19 19 21 21 17 17 19 19 20 20 18 22 18 23 21 21 21 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 21 21 24 24 24 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 16 16 16 16 16 16 13 13 13 13 34 34 35 35 18 18 18 18 18 18 18 18 18 34 34 34 35 35 35 20 20 20 20 20 20 21 21 21 21 21 21 25 25 24 24 30 30 30 26 26 3 9 3 9 5 16 5 16 4 7 4 7 5 10 5 10 6 11 6 11 1 16 1 16 17 34 35 17 34 35 15 35 15 35 16 16 16 16 19 20 21 19 20 21 19 20 21 12 12 12 13 13 13 22 25 22 25 22 25 23 24 23 24 23 24 26 26 30 30 31 32 33 27 28 -0.0741 -179.9935 -179.9199 0.1607 -0.3186 -179.1415 179.5405 0.7177 0.3063 179.9969 -179.776 -0.0854 -0.1596 179.3272 -179.8501 -0.3633 -0.2279 177.7643 -179.727 -1.7348 0.4714 179.3055 -177.6613 1.1728 111.6068 -5.6865 -134.913 -67.2373 175.4695 46.2429 0.7054 -179.125 -179.8049 0.3647 5.1626 -175.346 -5.6356 174.5336 -27.8551 86.2164 -146.0366 101.2751 -144.6534 -16.9064 -145.3271 -31.2556 96.4915 -140.0899 103.6337 -8.6365 140.4958 -105.3323 8.8458 -77.0711 100.6822 25.284 -156.9627 179.4703 -2.7763 111.6512 -64.488 8.2251 -167.9142 -146.0151 37.8457 -167.549 10.1727 175.1921 -0.9522 179.1576 -61.3032 59.4159 -178.3985 -58.4089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 375 A 355 A 355 605 375 73 72 1575.0964749076 35 35 35 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 -0.0265593926 0.000000 1.385726 0.000000 2.394482 1.393666 0.000000 2.743540 2.403297 1.393565 0.000000 2.339639 2.749373 2.397798 1.385693 0.000000 1.344006 2.376363 2.754621 2.374009 1.345721 0.000000 3.389915 2.162234 1.091841 2.162386 3.392430 3.846461 0.000000 1.091818 2.192483 3.413439 3.832153 3.290029 2.057722 4.335225 0.000000 2.143771 1.090137 2.172592 3.404315 3.838919 3.354378 2.516739 2.534180 0.000000 3.832876 3.404305 2.172594 1.089997 2.140394 3.351068 2.517276 4.920258 4.327846 0.000000 3.299210 3.840159 3.412558 2.185899 1.093352 2.072565 4.330775 4.129339 4.928720 2.517564 0.000000 3.964726 5.325441 6.120534 5.799395 4.568608 3.496760 7.187843 3.483506 5.927478 6.681134 4.630337 0.000000 4.360328 5.633494 6.119124 5.499680 4.193508 3.498306 7.185777 4.235593 6.419790 6.208546 3.957985 1.498816 0.000000 4.816604 6.156986 7.062983 6.839382 5.644024 4.521113 8.109293 4.161360 6.635368 7.746575 5.730974 1.101377 2.303208 0.000000 5.406216 6.641026 7.064137 6.375059 5.087674 4.524878 8.109715 5.283658 7.426792 6.996244 4.725376 2.302648 1.100980 2.729433 0.000000 2.519541 3.810094 4.316513 3.800677 2.508650 1.561995 5.408338 2.610948 4.663266 4.648999 2.611851 2.172741 2.176176 3.251613 3.255032 0.000000 3.275169 4.453107 4.821992 4.175763 2.899051 2.293880 5.880443 3.410709 5.321568 4.897768 2.751309 2.928698 2.909134 3.907933 3.876957 1.321448 0.000000 4.738019 5.763832 5.918644 5.095036 3.921624 3.722113 6.900616 4.941191 6.651955 5.579607 3.452287 4.204308 3.987094 5.059371 4.721228 2.909427 1.630759 0.000000 4.647538 5.492702 5.578469 4.839069 3.875715 3.782388 6.478979 4.937354 6.338684 5.288598 3.560106 4.925533 4.851573 5.798501 5.677656 3.371155 2.101162 1.091142 0.000000 5.145196 6.083611 5.978612 4.892423 3.708146 3.899054 6.933946 5.544533 7.088555 5.164959 2.884056 4.581227 3.866181 5.519377 4.405111 3.190311 2.290771 1.470859 2.158378 0.000000 5.454621 6.622842 7.015492 6.343049 5.120469 4.615566 8.029722 5.368537 7.395016 6.936070 4.752100 4.023323 4.109327 4.612353 4.739708 3.478299 2.335747 1.474588 2.158691 2.643830 0.000000 5.019998 5.728908 5.359810 4.136196 3.148217 3.749971 6.223650 5.639091 6.783884 4.207619 2.196507 5.249201 4.444771 6.275568 5.013570 3.516304 2.838840 2.353180 2.597504 1.215417 3.732404 0.000000 6.018614 7.125288 7.596800 7.058037 5.940245 5.371235 8.564209 5.837589 7.790813 7.675885 5.688438 4.821233 5.158007 5.271290 5.814349 4.368027 3.217323 2.363194 2.579242 3.679809 1.208044 4.676634 0.000000 5.774222 7.060120 7.523971 6.826753 5.494620 4.891573 8.588430 5.583500 7.836119 7.452415 5.070061 3.364549 3.347511 3.798871 3.761465 3.472731 2.709879 2.354640 3.300855 3.011441 1.338085 4.189418 2.239351 0.000000 6.049038 7.093126 7.047991 5.940199 4.687330 4.780988 8.031026 6.335670 8.093189 6.198450 3.800000 4.613664 3.681017 5.416719 3.897132 3.779877 3.086226 2.356688 3.279404 1.327711 2.926540 2.238640 4.041879 2.760588 0.000000 6.644404 7.591126 7.379355 6.153689 4.992907 5.316134 8.308499 7.042621 8.636731 6.245780 3.980272 5.274807 4.033619 6.082553 3.988147 4.478945 4.101707 3.646849 4.475862 2.328503 4.328415 2.637194 5.457590 4.010848 1.416773 0.000000 7.490645 8.511154 8.375621 7.180487 5.983243 6.190086 9.325395 7.789681 9.534522 7.301028 5.004933 5.593659 4.332026 6.251603 4.027075 5.189004 4.851883 4.367641 5.286530 3.217296 4.750200 3.700009 5.846874 4.188425 2.017626 1.095846 0.000000 7.129757 7.936715 7.546287 6.236107 5.232801 5.787654 8.392456 7.649891 9.010371 6.146038 4.153966 6.236883 5.018504 7.098258 5.035214 5.178553 4.704996 4.061606 4.697976 2.634931 4.926961 2.562298 5.975279 4.837738 2.084307 1.099309 1.801417 0.000000 6.037122 6.950242 6.731452 5.525642 4.377768 4.720524 7.657420 6.472814 7.993357 5.647679 3.405307 4.811660 3.446986 5.669847 3.405186 3.989884 3.931259 3.918137 4.726717 2.634552 4.702725 2.715681 5.889724 4.322026 2.059942 1.100270 1.802856 1.796953 0.000000 6.711545 8.041123 8.658389 8.079252 6.756160 5.999102 9.727024 6.324643 8.708984 8.770329 6.416724 3.830498 4.129930 3.866324 4.382023 4.534491 3.918489 3.655087 4.475048 4.410625 2.334976 5.598353 2.631586 1.413836 4.036572 5.200337 5.164418 6.065121 5.536867 0.000000 7.108281 8.473533 9.099453 8.492614 7.130980 6.366737 10.185822 6.696346 9.149753 9.180368 6.752952 3.733097 3.899792 3.593218 3.892293 4.824794 4.449865 4.368876 5.298571 4.863261 3.226093 6.032401 3.699313 2.016131 4.251671 5.194643 4.978610 6.156691 5.457589 1.096141 0.000000 6.415934 7.740085 8.504162 8.095690 6.829908 5.910209 9.557182 5.884616 8.294092 8.882316 6.663128 3.674504 4.361366 3.571859 4.767531 4.518791 3.992809 3.993360 4.652458 4.982320 2.652713 6.108980 2.651916 2.076630 4.835438 6.042967 6.111013 6.907370 6.266572 1.100185 1.800337 0.000000 7.593117 8.883344 9.442819 8.818093 7.518511 6.853258 10.492345 7.247008 9.560610 9.448687 7.113753 4.919560 5.142122 4.957889 5.342931 5.447174 4.658130 4.041182 4.767522 4.805200 2.644690 6.012709 2.619956 2.080753 4.386319 5.579512 5.470608 6.335970 6.096071 1.099728 1.799962 1.785642 0.000000 2.880818 4.262716 5.142683 4.958839 3.816278 2.585753 6.203350 2.354886 4.844201 5.918062 4.090408 1.280925 2.311916 2.102269 3.341129 1.502634 2.271197 3.758375 4.235288 4.366340 3.768775 4.906480 4.438657 3.548283 4.761018 5.569030 6.091754 6.398921 5.129195 4.182369 4.403158 3.866429 5.199518 0.000000 3.702420 4.868952 5.137340 4.358054 3.023184 2.587418 6.196715 3.885101 5.783491 4.996949 2.686242 2.310268 1.279418 3.339920 2.101123 1.511098 2.234014 3.352173 4.098073 3.024642 3.925396 3.354619 5.030404 3.527884 3.155646 3.464711 4.062752 4.287532 2.783675 4.633666 4.639732 4.908348 5.549097 2.470166 0.000000 C12H15BN3O4(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 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-2.9718,-1.3538,-.2276;-4.2762,-1.0606,-.5923;-4.679,.2725,-.6449;-3.7586,1.2722,-.3359;-2.467,.9173,.019;-2.0995,-.3762,.0715;-5.7011,.5303,-.9293;-2.5685,-2.3662,-.1607;-4.9626,-1.8736,-.8296;-4.0282,2.3276,-.3748;-1.6834,1.6473,.2394;.4224,-2.2383,1.6207;.5761,-.8939,2.265;.9052,-3.1568,1.9899;1.194,-.7063,3.1568;-.6291,-.7321,.4603;.1092,-.2882,-.5418;1.1845,.6087,-1.3777;.6265,.7256,-2.308;1.1058,1.7735,-.483;2.2574,-.4002,-1.452;.1712,2.5498,-.5158;2.5928,-.9345,-2.4822;2.7682,-.7275,-.2594;2.1071,1.8746,.3831;1.9313,2.8124,1.4304;2.8529,2.7836,2.0227;1.7637,3.8244,1.0349;1.071,2.5104,2.0462;3.7269,-1.7666,-.2582;4.0437,-1.8891,.784;3.2875,-2.7032,-.6325;4.5909,-1.5098,-.8883;-.3443,-2.2013,.5952;-.0963,.0126,1.6623; 0.5021491 0.2498300 0.2197712 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= 375 375 375 375 375 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -955.273820773675 -955.273820774 1 0.7621 9.462983412091e+02 -5.377691403100e+03 1.901049325602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 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. 0.7621 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10557 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 1.93D+02 5.31D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 2.64D+01 1.28D+00. 105 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 7.82D-01 1.49D-01. 105 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 1.86D-02 2.24D-02. 105 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 2.86D-04 1.77D-03. 105 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 3.00D-06 1.47D-04. 105 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 2.86D-08 1.12D-05. 79 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 2.42D-10 1.14D-06. 19 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 2.02D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 4.10D-14 1.00D-09 XBig12= 1.79D-14 1.06D-08. 2 vectors produced by pass 10 Test12= 4.10D-14 1.00D-09 XBig12= 1.80D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 9.64D-15 Solved reduced A of dimension 838 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.907 -5.415 172.828 15.818 -9.523 145.209 207.378 -10.856 200.150 21.420 -5.872 171.736 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 C C C C C N H H H H H C C H H B H C H C C O O O O C H H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 0.00830 -0.00422 0.00647 -0.00503 0.00896 -0.01891 -0.00051 -0.00046 0.00024 0.00024 -0.00058 0.01478 0.00979 -0.00124 -0.00104 0.09843 -0.00077 0.18926 -0.00920 -0.03500 -0.03732 0.02304 0.03051 -0.00095 0.00365 -0.00080 -0.00000 0.00046 0.00079 -0.00076 0.00008 0.00047 0.00021 -0.00147 -0.00525 9.32576 -4.73918 7.27748 -5.65016 10.07416 -6.11061 -2.27793 -2.05295 1.07554 1.06892 -2.60575 16.61609 11.00415 -5.54542 -4.63919 141.18655 -3.46345 212.76299 -41.13274 -39.34976 -41.95055 -13.96403 -18.49470 0.57501 -2.21387 -0.90358 -0.00925 2.07759 3.52295 -0.85463 0.36956 2.08885 0.93255 -0.47354 -1.69709 3.32766 -1.69106 2.59679 -2.01612 3.59471 -2.18042 -0.81282 -0.73254 0.38378 0.38142 -0.92980 5.92904 3.92655 -1.97874 -1.65538 50.37887 -1.23584 75.91912 -14.67718 -14.04097 -14.96900 -4.98271 -6.59937 0.20518 -0.78996 -0.32242 -0.00330 0.74134 1.25707 -0.30495 0.13187 0.74535 0.33276 -0.16897 -0.60556 3.11074 -1.58082 2.42751 -1.88469 3.36038 -2.03828 -0.75984 -0.68479 0.35876 0.35655 -0.86919 5.54253 3.67059 -1.84975 -1.54747 47.09477 -1.15528 70.97009 -13.72041 -13.12567 -13.99320 -4.65790 -6.16917 0.19180 -0.73847 -0.30140 -0.00309 0.69301 1.17513 -0.28507 0.12327 0.69677 0.31106 -0.15796 -0.56609 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 -0.014064 0.008988 -0.012207 0.009209 -0.005549 0.016855 0.002889 0.000348 0.001178 0.002095 0.003007 0.052926 0.038053 -0.001672 -0.000617 -0.014141 0.009434 0.128239 -0.001864 -0.005812 -0.007456 -0.033037 -0.063870 0.028726 -0.014865 -0.001660 -0.000572 -0.001345 -0.001648 0.001961 0.001240 -0.000230 0.002031 0.001406 0.017508 -0.019519 0.007798 -0.019383 0.007398 -0.019827 0.022474 -0.002589 0.001860 -0.000276 -0.000987 0.000215 -0.040410 -0.035111 0.005591 -0.004781 -0.055320 -0.018842 -0.051169 -0.030875 0.013380 0.005325 0.068537 0.212284 -0.008162 -0.001150 -0.000795 -0.000306 0.001694 -0.000226 -0.001066 -0.000711 0.001214 -0.000916 0.019552 0.011054 0.033584 -0.016786 0.031589 -0.016608 0.025376 -0.039328 -0.000300 -0.002208 -0.000902 -0.001108 -0.003222 -0.012516 -0.002942 -0.003919 0.005398 0.069461 0.009408 -0.077071 0.032739 -0.007568 0.002131 -0.035500 -0.148414 -0.020564 0.016015 0.002456 0.000879 -0.000349 0.001874 -0.000895 -0.000529 -0.000984 -0.001115 -0.020959 -0.028562 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 0.001262 -0.000731 -0.000133 -0.000664 0.000639 0.000997 -0.001207 0.001315 -0.000339 -0.000442 -0.000531 0.017874 0.014201 -0.003735 0.002097 0.042633 0.046731 0.376354 0.009223 0.002648 -0.019584 0.140736 0.203722 0.022263 0.035018 0.001236 0.001076 0.000825 0.000474 -0.001553 -0.001429 -0.002348 -0.001892 -0.028601 -0.006841 -0.008761 0.007081 -0.013475 0.007129 -0.020146 0.023597 0.000707 -0.000507 0.000326 0.000243 -0.001993 -0.061753 -0.044109 -0.000999 0.002956 -0.100289 -0.062552 -0.355846 0.027664 0.000338 -0.000586 -0.104691 -0.045779 -0.013694 -0.034865 0.000314 0.001339 0.000787 0.000297 0.001325 0.000884 0.000046 0.000626 0.049329 0.027157 -0.001868 0.001078 -0.001289 0.001085 -0.004576 0.001963 -0.000390 0.000523 -0.000209 0.000083 0.001823 -0.014711 -0.007902 -0.005295 0.001869 -0.063549 -0.044493 -0.281498 -0.017816 0.006389 0.004547 -0.148637 -0.070916 -0.014676 -0.038886 0.001697 0.001487 0.002229 0.002152 -0.001146 -0.000991 -0.000806 -0.000424 0.020614 0.005302 -0.2172 0.9761 -0.0015 0.9602 0.2139 0.1798 -0.1758 -0.0376 0.9837 -0.0198 -0.0154 0.0352 -2.657 -2.07 4.726 -0.948 -0.739 1.686 -0.886 -0.69 1.577 1 C 13 -0.249 -0.0463 0.9674 0.1283 0.9885 0.0803 0.96 -0.1441 0.2402 -0.0187 0.0078 0.0109 -2.504 1.045 1.459 -0.893 0.373 0.52 -0.835 0.349 0.487 2 C 13 0.1263 0.9903 0.0583 0.9539 -0.1374 0.2667 -0.2721 -0.022 0.962 -0.0195 -0.016 0.0354 -2.613 -2.141 4.754 -0.933 -0.764 1.696 -0.872 -0.714 1.586 3 C 13 -0.2499 -0.0469 0.9671 0.0871 0.9937 0.0707 0.9643 -0.1019 0.2443 -0.0185 0.0074 0.0111 -2.483 0.995 1.488 -0.886 0.355 0.531 -0.828 0.332 0.496 4 C 13 0.2113 0.9592 0.1881 0.8734 -0.2717 0.4043 -0.4388 -0.0789 0.8951 -0.0206 -0.0151 0.0357 -2.762 -2.023 4.785 -0.986 -0.722 1.707 -0.921 -0.675 1.596 5 C 13 -0.3418 -0.0214 0.9395 -0.3854 0.915 -0.1194 0.8571 0.4029 0.3209 -0.048 0.0218 0.0262 -1.85 0.841 1.009 -0.66 0.3 0.36 -0.617 0.28 0.337 6 N 14 0.1931 0.9765 0.0952 -0.2247 -0.0504 0.9731 0.9551 -0.2093 0.2096 -0.0029 -4.0E-4 0.0033 -1.529 -0.236 1.765 -0.546 -0.084 0.63 -0.51 -0.079 0.589 7 H 1 0.262 -0.1943 0.9453 0.8304 -0.4537 -0.3234 0.4917 0.8697 0.0425 -0.0025 -2.0E-4 0.0026 -1.31 -0.092 1.403 -0.468 -0.033 0.501 -0.437 -0.031 0.468 8 H 1 -0.1092 0.2312 0.9668 0.2562 0.9463 -0.1973 0.9604 -0.2261 0.1625 -0.001 -3.0E-4 0.0013 -0.528 -0.173 0.7 -0.188 -0.062 0.25 -0.176 -0.058 0.234 9 H 1 -0.1363 -0.5759 0.8061 0.0697 0.8061 0.5876 0.9882 -0.1363 0.0697 -0.0012 -0.001 0.0022 -0.645 -0.515 1.159 -0.23 -0.184 0.414 -0.215 -0.172 0.387 10 H 1 0.2226 -0.3372 0.9147 0.3759 0.8954 0.2386 0.8995 -0.2907 -0.3261 -0.0044 5.0E-4 0.0039 -2.336 0.255 2.081 -0.834 0.091 0.743 -0.779 0.085 0.694 11 H 1 0.4059 0.4265 0.8083 -0.3541 0.8887 -0.2911 0.8426 0.1681 -0.5117 -0.0513 -0.0427 0.094 -6.882 -5.732 12.613 -2.456 -2.045 4.501 -2.295 -1.912 4.207 12 C 13 -0.2053 0.978 -0.038 0.5126 0.1405 0.8471 0.8337 0.1544 -0.5301 -0.0378 -0.0309 0.0687 -5.07 -4.152 9.223 -1.809 -1.482 3.291 -1.691 -1.385 3.076 13 C 13 0.4245 0.443 0.7896 0.8597 0.0765 -0.5051 -0.2842 0.8933 -0.3483 -0.0074 -0.0014 0.0088 -3.963 -0.756 4.719 -1.414 -0.27 1.684 -1.322 -0.252 1.574 14 H 1 -0.3487 0.935 -0.0646 0.8491 0.286 -0.4441 0.3968 0.2097 0.8936 -0.0057 -0.0015 0.0071 -3.037 -0.778 3.814 -1.084 -0.277 1.361 -1.013 -0.259 1.272 15 H 1 -0.3293 0.9286 0.1714 0.7857 0.1688 0.5952 -0.5237 -0.3306 0.7851 -0.0822 -0.081 0.1631 -14.068 -13.86 27.928 -5.02 -4.946 9.966 -4.693 -4.623 9.316 16 B 11 0.7588 -0.5343 0.3725 0.1619 0.7087 0.6866 0.6309 0.4607 -0.6243 -0.0542 -0.0513 0.1055 -28.91 -27.355 56.265 -10.316 -9.761 20.077 -9.643 -9.125 18.768 17 H 1 -0.5834 0.8088 0.074 0.4501 0.2462 0.8583 0.676 0.5341 -0.5077 -0.3484 -0.3444 0.6928 -46.751 -46.22 92.971 -16.682 -16.493 33.174 -15.594 -15.417 31.012 18 C 13 -0.423 0.8354 0.3509 0.7877 0.5304 -0.3133 0.4478 -0.1439 0.8825 -0.043 -0.0067 0.0497 -22.958 -3.551 26.509 -8.192 -1.267 9.459 -7.658 -1.185 8.842 19 H 1 0.117 -0.2807 0.9526 0.9855 -0.086 -0.1463 0.123 0.9559 0.2666 -0.0094 -0.0061 0.0155 -1.263 -0.818 2.08 -0.451 -0.292 0.742 -0.421 -0.273 0.694 20 C 13 0.8006 0.592 -0.0926 0.2017 -0.1208 0.972 -0.5642 0.7968 0.2161 -0.0219 0.0014 0.0204 -2.935 0.194 2.741 -1.047 0.069 0.978 -0.979 0.065 0.914 21 C 13 0.3082 0.4022 0.8621 0.8119 -0.5835 -0.018 0.4958 0.7055 -0.5063 -0.1423 -0.1319 0.2741 10.294 9.542 -19.835 3.673 3.405 -7.078 3.434 3.183 -6.616 22 O 17 0.8103 -0.3378 0.4788 -0.3582 0.3609 0.861 0.4637 0.8692 -0.1714 -0.1759 -0.1591 0.3349 12.725 11.512 -24.237 4.54 4.108 -8.648 4.244 3.84 -8.084 23 O 17 -0.0236 0.5685 0.8223 -0.5185 0.6963 -0.4963 0.8548 0.4381 -0.2783 -0.0303 -0.0143 0.0446 2.194 1.033 -3.227 0.783 0.369 -1.151 0.732 0.345 -1.076 24 O 17 0.8124 -0.5744 0.0999 0.3263 0.59 0.7385 -0.4832 -0.5674 0.6668 -0.0439 -0.0305 0.0744 3.177 2.204 -5.381 1.134 0.786 -1.92 1.06 0.735 -1.795 25 O 17 0.7443 -0.6462 0.1686 0.6482 0.6383 -0.4152 0.1606 0.4183 0.894 -0.0027 -6.0E-4 0.0033 -0.357 -0.086 0.444 -0.127 -0.031 0.158 -0.119 -0.029 0.148 26 C 13 0.7683 -0.6393 -0.0324 -0.4484 -0.5737 0.6854 0.4568 0.5121 0.7274 -0.0015 -0.0012 0.0028 -0.813 -0.663 1.476 -0.29 -0.236 0.527 -0.271 -0.221 0.492 27 H 1 -0.5462 -0.3458 0.763 0.8053 -0.4674 0.3647 0.2305 0.8136 0.5337 -0.0019 -0.0015 0.0034 -1.026 -0.783 1.809 -0.366 -0.279 0.645 -0.342 -0.261 0.603 28 H 1 0.7888 -0.5583 0.2571 0.6061 0.6371 -0.4762 0.1021 0.5314 0.8409 -0.0019 -0.0014 0.0033 -1.006 -0.738 1.745 -0.359 -0.263 0.622 -0.336 -0.246 0.582 29 H 1 0.1003 0.786 0.61 -0.5365 -0.4736 0.6985 0.8379 -0.3973 0.3741 -0.0022 -0.0011 0.0033 -0.289 -0.152 0.441 -0.103 -0.054 0.157 -0.096 -0.051 0.147 30 C 13 0.2507 0.8302 0.498 -0.553 -0.2994 0.7775 0.7946 -0.4703 0.384 -0.0017 -8.0E-4 0.0025 -0.927 -0.414 1.341 -0.331 -0.148 0.478 -0.309 -0.138 0.447 31 H 1 0.7128 0.5892 0.3804 -0.403 -0.0999 0.9097 -0.574 0.8018 -0.1663 -0.0021 -9.0E-4 0.0031 -1.146 -0.488 1.634 -0.409 -0.174 0.583 -0.382 -0.163 0.545 32 H 1 0.4095 0.8969 0.1668 -0.2301 -0.0754 0.9702 0.8828 -0.4357 0.1755 -0.0019 -0.0012 0.0031 -0.992 -0.656 1.648 -0.354 -0.234 0.588 -0.331 -0.219 0.55 33 H 1 -0.6076 -0.3471 0.7144 0.2178 0.7921 0.5702 0.7638 -0.5021 0.4057 -0.0729 0.0265 0.0464 -2.813 1.023 1.79 -1.004 0.365 0.639 -0.938 0.341 0.597 34 N 14 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT7334.500S 2024-06-25T11:44:37.000 -19.28730 -19.28578 -19.22816 -19.22576 -14.53948 -14.40173 -14.40128 -10.41674 -10.41217 -10.38634 -10.38189 -10.36638 -10.35385 -10.35157 -10.34086 -10.33671 -10.32361 -10.32182 -10.32160 -6.84832 -1.19390 -1.18625 -1.11548 -1.09400 -1.09174 -1.02236 -0.95107 -0.92250 -0.90652 -0.87741 -0.81064 -0.78062 -0.77798 -0.77401 -0.73309 -0.68115 -0.66458 -0.64198 -0.62911 -0.61605 -0.60986 -0.60946 -0.59360 -0.58136 -0.57406 -0.57165 -0.56175 -0.55906 -0.55643 -0.54068 -0.52708 -0.52040 -0.49813 -0.49198 -0.49014 -0.48524 -0.47395 -0.46719 -0.45952 -0.45739 -0.43754 -0.42588 -0.41763 -0.39901 -0.38913 -0.37706 -0.37369 -0.36689 -0.35143 -0.33949 -0.32885 -0.32176 -0.25936 -0.01789 0.01221 0.03228 0.08833 0.12026 0.14782 0.15860 0.15964 0.16465 0.17189 0.17534 0.18685 0.18848 0.19806 0.20977 0.21417 0.21979 0.22271 0.22788 0.23016 0.23695 0.23886 0.24390 0.25665 0.27684 0.28265 0.31286 0.32122 0.32726 0.33144 0.33623 0.34916 0.35426 0.37368 0.38620 0.39299 0.39565 0.41806 0.42865 0.44332 0.44970 0.45460 0.46757 0.47944 0.49530 0.50691 0.51246 0.52318 0.52738 0.53441 0.53912 0.54605 0.54829 0.55796 0.56374 0.56673 0.57368 0.57846 0.58988 0.60169 0.60684 0.63328 0.64077 0.65660 0.66004 0.67200 0.68273 0.69275 0.69655 0.70374 0.71171 0.71779 0.72507 0.72588 0.73397 0.73583 0.73669 0.74367 0.75090 0.75433 0.75686 0.76230 0.76554 0.76979 0.77403 0.77482 0.77815 0.78665 0.79563 0.79772 0.80402 0.81719 0.82370 0.83378 0.84719 0.85730 0.87548 0.89522 0.90317 0.92599 0.93688 0.95690 0.97428 0.99570 1.00922 1.01800 1.02828 1.05602 1.06699 1.07907 1.09015 1.11210 1.11915 1.12256 1.14735 1.15087 1.16862 1.18263 1.19203 1.20481 1.21118 1.22738 1.23410 1.25650 1.25826 1.27509 1.28996 1.30393 1.31012 1.31447 1.33608 1.33819 1.35688 1.36070 1.37551 1.38148 1.40225 1.40765 1.42278 1.44469 1.44890 1.48018 1.48732 1.50514 1.52161 1.54325 1.55232 1.57796 1.59334 1.59570 1.61022 1.61459 1.63617 1.64531 1.67172 1.69138 1.69795 1.70813 1.71441 1.72225 1.74474 1.76025 1.77143 1.77602 1.78747 1.80231 1.80341 1.81456 1.82341 1.82626 1.83279 1.84079 1.85764 1.86623 1.87406 1.88438 1.89371 1.90618 1.92478 1.94178 1.94367 1.96620 1.97401 1.98170 1.98215 1.98926 2.00436 2.01459 2.01771 2.01959 2.02874 2.03467 2.04253 2.05405 2.05735 2.07785 2.08526 2.09016 2.10692 2.13051 2.13907 2.14435 2.17834 2.19038 2.23313 2.24085 2.26529 2.27383 2.28533 2.31414 2.32659 2.34859 2.35117 2.37310 2.39024 2.39524 2.41142 2.41669 2.43466 2.43855 2.45481 2.47540 2.48468 2.49521 2.51467 2.54712 2.57562 2.62106 2.62983 2.63433 2.65664 2.68170 2.71213 2.72637 2.74624 2.75279 2.75842 2.76037 2.76619 2.77157 2.77226 2.78456 2.80550 2.81531 2.82270 2.83857 2.85055 2.89610 2.90331 2.90955 2.91785 2.93112 2.96211 2.97722 2.99499 3.00389 3.01640 3.02662 3.04406 3.06838 3.08970 3.09288 3.10236 3.14368 3.17836 3.20053 3.20898 3.25422 3.29313 3.31352 3.33505 3.34400 3.34691 3.40787 3.47186 3.54863 3.57017 3.69816 3.72666 3.75447 3.79072 3.80182 -19.28686 -19.28554 -19.22655 -19.22379 -14.54006 -14.40231 -14.40169 -10.41728 -10.41285 -10.38592 -10.38146 -10.36598 -10.35407 -10.35180 -10.34087 -10.33672 -10.32263 -10.32091 -10.31366 -6.84533 -1.19243 -1.18512 -1.11552 -1.09104 -1.08865 -1.02111 -0.95076 -0.92256 -0.90604 -0.86356 -0.81016 -0.77832 -0.77387 -0.77028 -0.72920 -0.68011 -0.66106 -0.64034 -0.62842 -0.61334 -0.60818 -0.60560 -0.59225 -0.57554 -0.57166 -0.57010 -0.56052 -0.55783 -0.55468 -0.53919 -0.52350 -0.51383 -0.49624 -0.48916 -0.48678 -0.48036 -0.46781 -0.46473 -0.45520 -0.45405 -0.43598 -0.42348 -0.41601 -0.38838 -0.37977 -0.37023 -0.36740 -0.35913 -0.35163 -0.33517 -0.32716 -0.32179 -0.04309 -0.00767 0.01359 0.04402 0.09876 0.12058 0.15463 0.15980 0.16260 0.16863 0.17344 0.18652 0.18748 0.19434 0.19856 0.21037 0.21493 0.22010 0.22318 0.22878 0.23079 0.23863 0.23976 0.24479 0.25949 0.27779 0.28545 0.31374 0.32402 0.32871 0.33246 0.33736 0.35212 0.35617 0.37694 0.39260 0.39421 0.39935 0.42002 0.43409 0.44457 0.45087 0.45795 0.47015 0.48835 0.49718 0.50846 0.51384 0.52495 0.52855 0.53547 0.54012 0.54758 0.54978 0.56038 0.56487 0.56872 0.57550 0.57988 0.59225 0.60389 0.61096 0.63575 0.64287 0.65863 0.66233 0.67390 0.68387 0.69420 0.69735 0.70533 0.71286 0.71901 0.72621 0.72907 0.73525 0.73772 0.73958 0.74560 0.75215 0.75546 0.75783 0.76359 0.76687 0.77160 0.77460 0.77944 0.77987 0.79037 0.79805 0.79871 0.80566 0.81810 0.82493 0.83743 0.84962 0.85912 0.87620 0.89659 0.90473 0.92909 0.93795 0.95820 0.97643 0.99683 1.01296 1.01874 1.03010 1.05717 1.06855 1.08081 1.09262 1.11296 1.12037 1.12471 1.14916 1.15259 1.17025 1.18418 1.19301 1.20828 1.21312 1.22878 1.23536 1.25790 1.26012 1.27784 1.29040 1.30580 1.31170 1.31631 1.33825 1.34103 1.35828 1.36296 1.37805 1.38590 1.40610 1.40953 1.42777 1.44735 1.45262 1.48296 1.48903 1.50846 1.52868 1.54792 1.55419 1.58027 1.59588 1.59854 1.61047 1.61604 1.63818 1.64809 1.67329 1.69203 1.70019 1.70919 1.71556 1.72295 1.74547 1.76182 1.77267 1.77764 1.79092 1.80262 1.80449 1.81646 1.82445 1.82957 1.83411 1.84199 1.85897 1.86873 1.87510 1.88649 1.89452 1.91044 1.92691 1.94373 1.94428 1.96756 1.97884 1.98243 1.98428 1.99264 2.00587 2.01575 2.01866 2.02071 2.02949 2.03630 2.04431 2.05679 2.05941 2.07980 2.08667 2.09300 2.10990 2.13485 2.14328 2.14527 2.17859 2.19059 2.23732 2.24266 2.26580 2.27611 2.29621 2.31562 2.33571 2.35155 2.35427 2.37524 2.39175 2.39583 2.41344 2.41710 2.44057 2.44266 2.45696 2.47594 2.48515 2.49805 2.51773 2.55069 2.57676 2.62187 2.63148 2.63822 2.65728 2.68251 2.71379 2.73496 2.75026 2.75728 2.75918 2.76104 2.76759 2.77190 2.77319 2.78627 2.80801 2.81808 2.82556 2.84101 2.85322 2.89667 2.90444 2.91164 2.91931 2.93657 2.96420 2.97968 2.99648 3.00562 3.01705 3.02879 3.04618 3.06869 3.09130 3.09472 3.10363 3.14476 3.17864 3.20082 3.21205 3.25463 3.29522 3.31531 3.33903 3.34605 3.34858 3.40856 3.47268 3.54945 3.57207 3.69874 3.72685 3.75663 3.79207 3.80362 2-A. -2.18043582e+00 -3.73439817e-03 8.01052198e-01 2.15906770e+02 -5.41454763e+00 1.72827509e+02 1.58178269e+01 -9.52332785e+00 1.45209396e+02 -655.8780 -6.3991 -2.4303 -0.0011 -0.0011 -0.0011 4.5020 24.8214 30.6206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -655.8779 24.5849 30.5847 45.9841 51.4945 66.4024 69.9501 88.4294 113.6153 120.7560 132.0087 142.4114 151.5231 175.5984 184.9276 199.6634 231.1686 253.3162 331.4971 343.0405 375.1398 386.3447 410.3673 419.4935 468.6604 543.7289 585.0615 655.9197 664.6152 679.7883 707.9217 709.2459 732.3551 742.2104 790.2849 796.1784 803.7438 869.6032 887.7829 904.1777 907.8611 908.5001 941.8454 950.9207 989.6148 996.1742 1002.6648 1040.4523 1051.1335 1055.1778 1070.5085 1085.1185 1112.7037 1130.6318 1133.2044 1139.9630 1173.4283 1184.0504 1184.6402 1187.5321 1216.9006 1222.2127 1234.4390 1299.9496 1312.0436 1338.9888 1345.0218 1365.1273 1370.0342 1376.3877 1386.0385 1466.0791 1469.5227 1475.1046 1481.3596 1486.3544 1486.6404 1512.0748 1535.3084 1634.5541 1665.9988 1698.4379 1718.2368 1806.1694 1844.9104 3059.1756 3059.7551 3113.4560 3130.4776 3157.9164 3163.7290 3194.1234 3198.4219 3222.7738 3226.0483 3237.3046 3237.6984 3248.9175 3252.1168 2.2380 4.1435 5.5995 4.3359 6.0464 4.7185 5.3414 4.6199 3.9915 4.4723 4.2213 1.2556 5.3672 1.3925 3.3617 2.7311 4.5567 4.6740 3.8786 6.6978 5.0545 5.4439 2.7530 10.9082 3.7546 2.5436 2.0334 4.9061 6.1552 3.4638 3.5014 1.9244 3.2595 4.4943 4.7737 3.6267 2.4696 7.4066 4.4124 1.2725 2.1621 1.4340 2.4543 2.8369 1.9041 1.6525 1.4003 1.4019 1.6035 3.0149 3.3308 2.0256 1.6189 4.6991 2.0998 2.9494 1.1086 1.3251 1.3581 3.3545 1.4824 1.5160 1.2346 2.1308 1.3190 2.1260 2.1114 1.3651 4.2309 1.3731 2.9447 1.0393 1.0437 1.1681 1.5076 1.0933 1.1042 2.5291 2.2361 8.0457 6.5797 8.1806 5.5504 10.9053 11.3658 1.0316 1.0319 1.0908 1.0965 1.1076 1.1084 1.1078 1.1079 1.0932 1.0956 1.0899 1.0950 1.0976 1.1011 0.5672 0.0015 0.0031 0.0054 0.0094 0.0123 0.0154 0.0213 0.0304 0.0384 0.0433 0.0150 0.0726 0.0253 0.0677 0.0641 0.1435 0.1767 0.2511 0.4644 0.4191 0.4788 0.2732 1.1310 0.4859 0.4431 0.4101 1.2436 1.6019 0.9431 1.0339 0.5704 1.0300 1.4587 1.7566 1.3545 0.9399 3.3000 2.0490 0.6130 1.0500 0.6974 1.2827 1.5114 1.0987 0.9662 0.8294 0.8942 1.0439 1.9777 2.2490 1.4053 1.1810 3.5392 1.5887 2.2582 0.8994 1.0945 1.1230 2.7872 1.2934 1.3343 1.1085 2.1215 1.3378 2.2458 2.2505 1.4988 4.6790 1.5326 3.3330 1.3162 1.3279 1.4975 1.9492 1.4231 1.4378 3.4070 3.1055 12.6652 10.7598 13.9038 9.6548 20.9607 22.7929 5.6882 5.6920 6.2298 6.3311 6.5076 6.5364 6.6593 6.6774 6.6896 6.7183 6.7297 6.7629 6.8261 6.8616 92.0714 0.7252 1.5402 0.4592 1.3638 3.6215 0.0868 3.9935 0.9862 1.3322 0.4154 0.5449 2.4671 3.2130 8.3858 1.7205 7.9206 5.2320 21.3153 17.5659 1.8599 16.1390 2.1538 1.6875 0.5746 2.7655 6.3654 12.8553 0.2145 5.7735 7.2406 27.5118 49.3013 11.6745 4.5379 4.6434 20.4976 12.2801 3.3345 2.0406 2.9671 35.9520 19.6323 13.0961 5.6027 1.3804 1.5688 2.8061 0.4057 3.0297 75.4629 8.3961 16.3479 38.9502 2.9078 66.9026 5.0132 2.9920 7.9377 132.6233 1.7621 3.9683 8.7961 171.6873 6.1900 33.1298 27.0631 28.7856 348.3681 2.6833 310.2308 5.7030 12.6690 34.2849 111.8972 9.1255 8.9557 52.0571 24.0918 51.7990 4.1463 5.1219 13.1658 312.5303 339.0633 43.4703 29.4698 24.7502 88.5286 15.4619 8.4152 8.9863 12.8186 25.8003 24.9420 0.4346 12.3187 1.3138 4.8343 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.05 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.04 0.00 0.01 0.02 -0.00 -0.00 0.02 0.00 -0.06 -0.66 -0.61 0.26 0.20 0.17 -0.15 -0.09 -0.06 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 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.05 -0.00 -0.01 0.04 0.05 0.04 -0.17 0.06 0.07 -0.20 0.03 0.07 0.01 -0.01 0.04 0.23 -0.02 0.01 0.24 0.01 0.01 0.04 0.04 0.10 -0.01 0.07 0.04 -0.31 0.09 0.10 -0.37 -0.03 0.04 0.40 -0.05 -0.02 0.42 0.00 -0.04 -0.01 0.03 -0.04 -0.00 -0.01 -0.04 -0.02 0.04 -0.05 -0.01 0.01 -0.02 0.02 -0.01 -0.04 0.00 -0.01 -0.05 -0.03 -0.01 -0.09 -0.03 -0.05 -0.03 -0.06 0.01 -0.03 0.01 -0.07 -0.06 -0.08 0.03 -0.06 0.03 0.01 0.02 0.03 -0.05 0.03 -0.06 -0.07 0.05 -0.09 -0.05 0.11 -0.11 -0.14 0.03 -0.11 -0.03 0.02 -0.05 0.03 0.04 0.07 0.02 0.08 0.08 0.06 0.02 0.09 0.04 0.04 0.08 -0.02 -0.02 0.01 0.03 -0.03 0.01 -0.08 0.02 0.08 -0.11 0.03 0.20 -0.08 0.04 0.19 -0.03 0.03 0.06 -0.00 0.01 -0.06 -0.02 0.01 -0.04 -0.11 0.05 0.29 -0.09 0.01 0.08 -0.15 0.04 0.30 -0.01 0.03 0.05 0.04 0.01 -0.17 0.01 -0.06 -0.19 0.04 -0.08 -0.15 0.02 -0.07 -0.24 0.07 -0.11 -0.17 -0.01 -0.01 -0.11 -0.01 0.02 -0.11 0.06 -0.02 -0.02 0.14 -0.02 -0.07 0.01 -0.00 -0.04 0.08 -0.00 0.07 -0.00 -0.02 -0.08 0.19 0.00 0.10 -0.02 0.00 0.11 -0.01 0.04 -0.02 -0.07 0.04 -0.03 -0.08 0.08 -0.01 -0.10 0.03 -0.04 -0.07 0.01 -0.05 0.00 0.02 0.20 -0.09 0.02 0.23 0.06 0.02 0.15 0.06 0.04 0.28 -0.01 -0.02 -0.17 0.03 -0.06 -0.10 -0.06 0.03 0.05 -0.05 0.06 0.06 -0.01 0.07 0.01 0.03 0.05 -0.03 0.02 0.02 -0.03 -0.02 0.01 0.01 0.00 0.10 0.02 -0.09 0.02 0.08 -0.08 0.08 0.09 0.07 0.06 -0.06 0.05 0.00 -0.06 -0.14 -0.05 0.11 -0.09 -0.04 0.07 -0.19 -0.06 0.15 -0.11 -0.04 0.08 -0.03 -0.04 0.03 0.01 -0.10 0.03 -0.02 -0.08 0.00 -0.03 -0.10 0.01 -0.03 -0.07 -0.02 0.07 0.01 -0.03 -0.03 -0.07 -0.04 0.14 0.10 -0.06 0.08 -0.01 -0.05 -0.04 -0.05 -0.01 -0.05 -0.04 -0.02 -0.06 -0.03 -0.02 -0.06 -0.05 -0.04 -0.05 -0.04 -0.02 0.26 0.16 -0.10 0.24 0.11 -0.10 0.44 0.11 -0.21 0.24 0.37 -0.04 -0.10 -0.05 0.08 -0.02 -0.02 0.02 0.03 -0.02 -0.02 0.02 -0.03 -0.02 -0.00 -0.04 0.01 -0.02 -0.03 0.04 -0.02 -0.01 0.05 0.00 -0.01 0.02 -0.00 -0.05 0.00 0.04 -0.01 -0.03 0.04 -0.04 -0.05 -0.04 -0.04 0.07 -0.04 -0.01 0.08 -0.02 0.04 0.08 -0.01 0.06 0.03 -0.03 0.05 0.13 -0.01 0.09 0.03 0.01 0.01 0.01 -0.00 -0.03 -0.01 -0.02 -0.00 -0.03 0.00 0.01 -0.04 -0.01 -0.01 -0.02 0.04 0.05 -0.03 -0.01 -0.01 0.02 0.29 0.29 -0.07 -0.22 -0.18 0.01 0.03 -0.01 -0.07 0.08 -0.01 -0.06 0.10 -0.02 -0.10 0.08 -0.01 -0.06 0.10 0.01 -0.03 -0.17 -0.14 0.01 -0.44 -0.37 0.06 -0.03 -0.07 -0.32 -0.02 0.05 0.30 -0.01 0.01 0.08 0.01 0.05 -0.01 -0.03 -0.02 0.04 -0.01 0.01 -0.01 0.03 0.02 -0.07 0.05 -0.00 -0.08 0.03 -0.03 -0.02 -0.01 -0.04 0.03 0.05 0.04 -0.11 -0.06 -0.03 0.07 -0.03 0.02 -0.00 0.09 0.01 -0.12 0.04 -0.04 -0.03 -0.06 -0.14 -0.02 -0.04 -0.17 0.04 -0.10 -0.17 -0.05 -0.04 -0.23 0.06 -0.01 -0.07 0.04 -0.02 -0.02 0.07 -0.05 0.03 0.04 -0.09 -0.00 0.06 -0.01 0.04 0.01 -0.05 0.04 0.03 -0.03 0.01 0.10 -0.04 0.03 0.04 -0.05 0.05 0.04 0.10 0.12 -0.11 0.22 0.20 -0.17 0.30 0.25 -0.28 0.17 0.16 -0.23 0.30 0.25 -0.03 -0.02 0.07 0.05 -0.03 0.08 0.05 -0.00 0.06 0.05 -0.02 0.09 0.05 -0.05 -0.08 -0.03 -0.00 -0.13 0.07 -0.03 -0.03 -0.11 -0.06 -0.08 -0.04 -0.14 -0.09 0.08 -0.18 -0.06 0.12 -0.14 -0.02 0.04 -0.08 -0.00 -0.07 -0.17 -0.13 0.15 0.03 -0.01 -0.19 -0.02 -0.10 -0.08 -0.25 -0.08 0.22 -0.17 0.00 0.07 -0.06 0.09 -0.01 -0.10 0.11 -0.04 -0.06 0.11 0.03 -0.11 0.14 -0.04 -0.06 0.04 -0.07 -0.04 0.02 -0.06 0.06 -0.01 0.04 0.07 0.02 0.03 0.08 -0.03 0.06 0.05 -0.02 0.02 0.07 -0.04 0.12 0.01 -0.04 0.02 0.09 -0.01 0.01 0.15 -0.01 -0.01 0.23 0.03 -0.04 0.25 -0.01 -0.06 0.29 0.03 -0.06 0.23 0.12 -0.01 0.13 0.03 -0.02 0.18 0.05 -0.03 0.16 0.01 -0.00 0.10 0.07 -0.05 -0.05 0.05 -0.02 -0.10 0.08 -0.08 -0.09 0.01 0.06 -0.05 0.04 -0.06 -0.01 0.05 -0.16 -0.01 0.03 -0.10 -0.05 0.01 0.02 -0.08 0.00 0.09 0.03 0.06 -0.27 -0.12 0.00 0.12 -0.05 0.05 -0.08 0.03 0.04 -0.17 -0.04 -0.01 0.05 0.15 0.05 -0.08 0.24 0.08 -0.17 0.25 0.08 -0.14 0.42 0.14 -0.31 -0.07 -0.02 0.04 -0.13 -0.09 -0.02 -0.05 -0.04 0.03 -0.04 -0.03 0.03 -0.05 -0.07 0.06 -0.03 -0.02 0.03 -0.09 -0.11 0.14 0.01 0.00 0.03 -0.04 -0.03 0.03 0.01 -0.03 -0.02 0.05 -0.05 0.01 0.09 -0.03 -0.05 -0.01 -0.05 0.04 0.09 -0.10 0.06 0.07 0.07 0.02 0.02 0.04 0.03 0.18 0.05 -0.06 0.07 0.19 0.08 -0.05 -0.01 0.07 0.10 0.04 -0.07 -0.02 0.00 -0.02 -0.02 0.03 0.01 -0.00 0.03 0.02 0.02 0.02 -0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.03 -0.00 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.04 0.03 0.04 0.02 0.00 0.04 -0.02 -0.04 -0.02 0.00 0.03 0.02 0.03 -0.04 -0.04 0.01 0.07 0.05 0.07 -0.07 0.00 -0.03 -0.03 0.03 -0.08 -0.04 0.06 -0.02 0.09 0.08 0.00 0.08 -0.02 -0.03 0.09 0.07 -0.00 0.02 -0.09 -0.10 0.07 0.00 0.03 -0.01 0.13 -0.06 -0.02 -0.03 0.11 0.09 -0.10 0.24 -0.04 -0.10 0.39 -0.04 -0.17 0.17 -0.18 -0.08 0.27 0.00 -0.02 -0.21 -0.13 0.10 -0.24 -0.17 -0.22 -0.15 -0.05 -0.07 -0.36 -0.25 -0.03 -0.03 0.04 0.03 0.02 -0.08 -0.05 0.01 0.07 -0.02 -0.02 -0.03 -0.04 -0.03 -0.09 -0.08 -0.01 -0.03 -0.10 0.02 0.07 -0.08 0.02 0.11 -0.02 -0.05 -0.19 -0.03 0.02 0.10 0.01 -0.04 -0.08 -0.09 -0.01 -0.07 -0.12 0.03 0.11 0.11 0.00 -0.13 0.03 -0.06 0.02 0.22 0.00 -0.28 0.06 -0.12 0.01 -0.06 0.05 0.11 -0.08 0.10 0.14 0.04 -0.02 0.05 0.02 -0.05 0.05 0.05 0.02 -0.02 0.02 -0.04 0.03 0.12 0.10 -0.15 0.02 0.02 -0.00 0.03 -0.11 0.00 -0.03 -0.02 0.09 -0.03 0.13 -0.05 -0.08 0.11 0.04 0.11 0.09 -0.19 -0.11 0.30 -0.07 0.08 -0.06 -0.09 -0.02 -0.25 -0.08 0.18 -0.01 -0.33 0.14 0.11 0.05 0.03 0.05 -0.07 -0.09 -0.05 0.17 -0.07 -0.06 -0.07 -0.06 0.03 -0.02 0.02 0.06 0.05 0.09 -0.01 0.06 0.07 -0.10 0.00 -0.01 -0.12 -0.05 0.02 0.13 0.09 -0.13 -0.09 -0.11 -0.12 0.09 -0.04 0.15 0.01 0.11 0.11 -0.16 0.03 0.03 0.00 0.07 0.04 0.08 -0.08 0.05 0.05 0.16 0.07 0.18 -0.12 -0.01 -0.13 -0.06 -0.04 -0.13 -0.07 -0.05 0.01 0.04 -0.03 0.05 0.03 0.01 0.03 0.03 -0.06 0.00 0.03 0.12 0.17 -0.08 -0.07 0.02 0.02 -0.06 -0.01 0.02 -0.05 -0.07 0.11 0.04 0.08 -0.02 -0.04 -0.07 0.10 0.34 0.08 -0.15 -0.11 0.37 -0.08 0.01 0.06 -0.00 -0.11 -0.06 0.02 0.14 0.08 -0.19 0.07 0.22 0.15 0.00 -0.12 0.09 -0.00 -0.00 -0.14 -0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02 -0.02 0.02 0.00 0.03 -0.03 -0.05 -0.01 0.01 -0.03 0.02 -0.02 0.02 0.01 0.00 -0.00 -0.03 0.03 0.03 0.00 -0.00 0.01 0.01 -0.00 0.05 0.01 -0.01 0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.02 0.02 -0.03 0.06 0.06 -0.01 0.00 0.01 -0.00 -0.01 -0.03 0.00 0.02 -0.01 -0.01 0.01 -0.06 0.01 0.09 -0.01 -0.03 -0.01 0.05 -0.03 -0.01 -0.01 0.01 0.38 0.37 -0.06 -0.19 -0.14 0.54 -0.26 -0.27 -0.42 0.01 -0.01 0.01 -0.02 -0.01 0.01 0.09 0.02 0.04 0.09 -0.09 -0.01 -0.02 -0.12 -0.04 -0.10 -0.05 -0.01 -0.08 0.07 0.02 0.02 0.10 0.05 -0.03 -0.21 -0.07 0.19 0.06 0.07 0.16 -0.15 -0.02 -0.19 -0.07 -0.04 -0.13 0.13 0.02 -0.22 -0.10 0.04 0.13 -0.08 -0.09 -0.43 -0.19 0.10 0.25 -0.14 -0.17 0.02 0.04 -0.01 0.01 -0.03 -0.07 -0.01 0.01 0.03 0.03 0.04 0.01 0.03 0.04 -0.00 -0.01 0.01 0.02 0.09 0.12 -0.09 -0.02 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.05 -0.01 0.02 0.03 -0.02 0.01 0.04 0.02 0.01 0.01 -0.02 0.04 0.02 0.00 0.00 -0.01 0.12 0.09 -0.03 -0.03 -0.03 0.12 -0.07 -0.05 -0.13 -0.25 -0.01 0.06 0.26 0.01 -0.10 0.03 0.02 0.01 0.03 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.01 0.02 0.03 0.00 0.01 -0.03 0.00 0.05 0.03 0.01 0.04 -0.02 0.02 -0.02 0.00 -0.01 -0.01 0.04 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.02 -0.02 -0.03 0.02 0.02 0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.02 -0.02 -0.02 -0.04 0.02 -0.00 -0.00 -0.02 -0.04 -0.06 0.06 0.01 -0.01 -0.02 -0.02 0.01 -0.01 -0.03 -0.05 0.03 0.00 0.03 -0.05 -0.20 -0.34 0.26 0.57 0.10 -0.12 -0.32 0.42 -0.31 -0.01 0.02 0.03 -0.04 0.04 0.04 0.00 0.01 0.03 0.00 0.02 0.04 0.01 0.02 -0.02 0.02 0.00 0.01 -0.07 -0.02 0.03 -0.05 0.01 -0.01 -0.02 0.01 -0.04 -0.01 -0.01 0.00 -0.03 -0.03 0.05 -0.05 -0.03 0.04 -0.00 0.03 -0.10 -0.09 -0.03 0.04 -0.06 0.02 -0.03 0.01 0.00 -0.01 -0.03 -0.04 0.07 -0.01 -0.02 0.02 0.02 -0.00 -0.01 -0.01 -0.01 0.03 0.05 0.02 -0.04 -0.04 -0.04 0.03 0.02 -0.00 0.01 -0.02 -0.02 0.01 -0.02 -0.08 0.00 -0.01 0.02 -0.05 0.09 0.08 -0.00 0.00 0.03 -0.04 0.04 0.03 0.01 0.22 0.20 -0.02 0.01 0.00 -0.07 0.04 -0.09 0.01 -0.04 -0.32 0.12 0.27 -0.01 0.11 -0.09 -0.01 -0.13 -0.10 -0.09 0.02 -0.36 -0.34 0.07 -0.32 0.11 -0.22 0.12 -0.27 0.24 -0.04 -0.03 0.04 -0.01 -0.02 -0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.00 -0.00 0.03 0.01 -0.04 -0.02 -0.02 -0.03 0.02 -0.02 0.02 -0.00 0.02 0.01 -0.03 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 -0.02 -0.01 -0.02 0.01 0.01 0.02 0.03 0.01 0.01 0.04 0.01 -0.03 0.03 0.04 0.08 -0.05 -0.02 -0.03 0.05 -0.01 0.02 -0.00 -0.02 0.00 0.04 -0.04 -0.10 0.04 0.11 0.20 -0.13 -0.08 -0.05 0.06 -0.29 -0.40 0.38 0.27 0.10 0.29 -0.35 -0.06 -0.32 0.06 -0.02 -0.06 0.18 -0.00 -0.10 0.10 -0.06 -0.02 -0.04 0.06 -0.16 -0.01 -0.02 0.02 -0.00 -0.01 -0.00 -0.05 -0.05 0.21 0.01 -0.01 0.04 0.10 0.01 -0.16 0.07 -0.02 0.03 -0.00 -0.05 0.22 -0.02 -0.06 0.16 0.19 0.04 -0.42 -0.08 -0.06 0.26 -0.00 0.01 0.01 0.11 -0.01 -0.02 -0.00 -0.09 0.32 -0.12 0.03 -0.01 -0.16 0.04 -0.02 -0.22 0.02 0.10 -0.32 0.03 0.09 0.04 0.02 -0.15 -0.04 0.10 -0.24 0.02 0.01 -0.01 0.11 0.10 -0.06 0.03 0.00 0.01 0.00 -0.01 -0.02 0.02 -0.01 0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.02 0.02 0.01 -0.03 0.05 0.03 -0.05 0.01 0.01 -0.02 -0.01 -0.00 0.01 0.01 0.01 0.01 0.03 0.01 0.04 -0.01 0.01 0.01 0.02 0.01 0.07 0.03 -0.15 0.01 0.06 -0.17 0.05 0.01 0.01 0.04 -0.00 0.02 0.03 -0.01 0.01 0.02 0.01 -0.01 0.02 0.02 -0.00 0.03 0.03 -0.01 0.03 -0.02 0.01 0.07 0.02 0.00 0.05 -0.01 0.04 0.01 0.00 -0.02 0.01 0.03 0.00 -0.00 0.01 -0.03 -0.04 0.01 -0.00 -0.01 0.02 -0.02 -0.09 -0.01 0.04 0.03 0.02 -0.05 -0.08 -0.06 -0.04 -0.01 0.04 0.00 0.06 -0.11 -0.06 -0.17 0.04 -0.04 -0.00 0.03 0.18 -0.15 0.06 -0.06 -0.01 0.02 0.19 0.04 -0.05 0.15 -0.15 -0.07 -0.05 0.16 -0.09 -0.02 0.25 -0.26 -0.16 0.28 -0.04 0.04 0.22 0.04 0.12 0.05 -0.06 -0.18 0.25 -0.23 -0.26 -0.02 0.00 -0.26 -0.07 0.04 -0.31 0.04 0.02 -0.06 0.00 0.02 -0.03 -0.01 0.00 -0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.01 -0.00 -0.01 0.04 0.00 0.00 0.04 0.00 0.04 0.03 -0.01 0.05 -0.08 0.06 0.01 0.03 -0.04 -0.07 -0.13 0.00 -0.13 -0.07 0.03 -0.14 0.04 -0.11 -0.09 -0.10 0.11 0.03 0.17 0.02 0.15 0.25 -0.21 0.02 0.31 0.11 0.30 0.21 0.09 0.25 0.09 -0.06 0.18 -0.06 0.12 0.25 0.20 -0.15 0.28 0.19 -0.11 0.29 0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.14 0.08 -0.02 -0.15 0.08 -0.06 -0.22 0.06 -0.07 -0.18 0.01 -0.03 -0.15 -0.00 -0.05 -0.03 0.01 -0.01 -0.22 0.06 -0.09 -0.24 0.04 -0.03 -0.11 0.05 -0.07 -0.14 0.02 0.00 -0.19 0.06 -0.10 0.05 -0.08 0.18 0.03 -0.08 0.17 -0.10 -0.12 0.29 -0.14 -0.09 0.30 0.19 -0.02 -0.05 0.09 0.09 -0.15 0.01 0.01 -0.02 0.10 0.08 -0.07 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.03 -0.04 0.03 -0.03 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 -0.01 0.02 -0.04 0.02 -0.01 -0.06 -0.01 0.02 -0.06 -0.04 0.05 -0.07 0.31 -0.02 -0.02 0.29 -0.04 -0.05 -0.09 -0.12 -0.05 -0.07 -0.00 -0.04 0.01 0.03 0.04 0.09 -0.04 0.01 0.05 -0.15 -0.03 -0.04 -0.15 0.00 0.01 0.12 0.10 -0.14 -0.14 -0.08 -0.14 0.07 -0.08 0.18 -0.01 0.02 0.10 -0.20 -0.04 -0.12 0.03 -0.02 0.08 -0.02 0.01 -0.28 -0.06 -0.03 0.21 -0.11 -0.05 -0.01 0.13 0.09 0.08 0.29 0.05 0.04 0.02 -0.06 0.10 0.14 -0.08 0.02 0.02 0.00 0.02 -0.01 -0.07 -0.04 -0.07 -0.05 0.14 -0.15 0.04 -0.07 0.05 -0.02 -0.04 0.05 0.07 0.08 0.05 0.10 0.12 -0.04 0.04 0.15 0.07 0.13 0.10 0.10 0.16 -0.07 0.06 -0.11 -0.00 0.01 -0.14 -0.09 0.08 -0.14 -0.12 0.10 -0.16 -0.07 0.18 -0.04 0.09 0.08 0.13 -0.06 -0.08 -0.04 -0.05 0.00 -0.06 -0.00 0.03 0.05 0.06 -0.03 0.00 0.04 -0.10 -0.05 -0.03 -0.11 0.02 -0.01 0.08 0.12 -0.10 -0.10 -0.07 -0.09 0.05 -0.12 0.13 -0.01 0.01 0.09 -0.14 -0.10 -0.09 0.02 -0.02 0.04 -0.01 0.03 -0.23 -0.05 -0.02 0.09 -0.11 0.02 0.03 0.12 0.03 -0.10 0.12 0.03 0.01 0.06 -0.01 0.04 -0.08 -0.04 -0.05 0.04 -0.04 0.01 0.02 0.07 0.01 0.12 0.14 -0.14 0.13 -0.04 0.10 -0.10 0.01 -0.02 -0.12 -0.08 -0.10 -0.07 -0.17 -0.13 0.05 -0.12 -0.17 -0.12 -0.26 -0.12 -0.08 -0.20 0.13 -0.11 0.14 0.04 -0.02 0.18 0.17 -0.15 0.19 0.19 -0.14 0.20 -0.00 0.15 -0.07 0.12 0.08 0.07 -0.05 -0.01 0.20 0.06 0.01 -0.18 0.02 -0.00 -0.01 -0.05 -0.01 0.20 0.06 0.01 -0.18 0.00 0.00 -0.00 0.02 -0.00 -0.04 -0.13 -0.02 0.47 0.12 0.02 -0.38 -0.11 -0.02 0.40 0.14 0.03 -0.50 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 -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 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.05 0.00 -0.00 0.03 0.01 -0.00 -0.06 -0.03 0.00 0.05 -0.02 0.03 0.02 0.03 0.03 -0.05 0.03 -0.02 -0.15 -0.01 0.02 0.12 0.01 -0.02 0.07 -0.07 -0.00 0.10 -0.04 0.05 0.06 0.03 -0.02 0.03 0.02 0.00 -0.03 0.06 0.01 0.04 0.06 0.07 -0.07 -0.03 -0.07 0.03 0.23 0.15 -0.01 -0.03 0.07 -0.13 0.06 0.08 -0.20 -0.15 0.21 -0.04 0.12 -0.08 -0.16 -0.04 0.39 0.34 0.28 -0.33 0.01 0.02 -0.09 -0.12 -0.15 0.02 -0.05 -0.05 0.02 -0.03 0.00 -0.00 -0.12 -0.08 0.02 -0.01 -0.00 0.03 0.04 0.07 -0.07 -0.00 0.01 0.04 0.03 0.14 -0.12 0.05 0.10 -0.08 0.03 -0.04 -0.07 0.07 -0.10 -0.06 -0.00 0.03 0.01 -0.03 0.07 -0.00 -0.15 -0.04 -0.02 0.21 0.05 0.02 -0.14 0.02 0.03 -0.05 -0.09 0.00 0.28 -0.12 -0.04 0.48 0.09 0.02 -0.17 0.13 0.01 -0.37 0.09 0.02 -0.36 0.07 0.03 -0.22 0.01 0.01 -0.02 -0.08 0.01 0.01 0.09 0.04 -0.04 -0.19 -0.01 0.09 -0.05 -0.02 0.01 -0.22 -0.09 -0.09 -0.06 -0.05 0.02 -0.08 -0.03 0.03 -0.03 -0.01 0.03 -0.02 -0.04 -0.02 0.01 0.05 0.02 0.06 -0.04 -0.00 0.01 0.01 -0.03 -0.01 0.04 -0.01 0.00 0.02 0.02 0.01 -0.01 0.02 0.00 0.03 0.06 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 0.00 0.03 -0.03 -0.04 0.04 0.02 -0.08 -0.01 -0.02 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.04 0.00 -0.01 0.04 0.01 -0.03 -0.01 0.01 -0.02 -0.07 0.03 0.02 -0.08 -0.02 -0.02 0.01 -0.06 0.00 0.09 -0.00 -0.01 0.11 0.00 -0.03 0.03 0.10 0.04 -0.11 -0.11 -0.04 0.10 0.39 0.09 -0.37 -0.39 -0.16 0.33 0.03 0.04 -0.02 -0.14 -0.34 -0.04 -0.05 -0.05 0.04 -0.25 -0.17 0.15 -0.04 -0.04 0.05 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.04 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.03 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 -0.00 0.02 0.04 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.02 0.00 -0.11 0.03 0.06 0.15 0.06 -0.03 -0.01 0.00 0.01 -0.01 0.01 -0.02 -0.03 0.00 0.02 0.01 -0.02 -0.02 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.03 0.01 0.04 -0.03 -0.00 0.00 0.01 -0.00 -0.05 0.03 -0.01 -0.05 -0.00 -0.00 -0.00 0.08 0.01 -0.03 -0.05 -0.02 0.04 0.24 0.04 -0.16 -0.23 -0.03 0.17 -0.02 -0.03 0.04 0.28 0.30 -0.13 0.06 0.07 -0.06 0.55 0.37 -0.32 0.06 0.06 -0.06 0.07 0.08 -0.00 -0.03 -0.05 0.00 -0.06 -0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.03 -0.05 0.00 0.02 -0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 0.04 -0.02 0.00 -0.01 0.03 -0.00 -0.10 -0.02 0.09 0.03 -0.02 -0.05 -0.06 -0.12 -0.07 -0.06 -0.17 0.03 0.25 -0.06 0.02 0.02 0.16 0.06 0.01 0.17 -0.03 -0.21 0.06 -0.08 0.27 -0.05 -0.04 0.17 -0.03 -0.02 -0.25 -0.02 0.04 -0.23 0.10 0.04 0.16 0.02 -0.02 0.02 -0.03 0.08 0.01 -0.04 0.07 0.05 -0.04 0.00 0.03 0.02 0.03 -0.20 0.01 0.03 -0.25 0.11 -0.10 -0.04 0.00 -0.08 0.35 0.30 -0.28 0.00 -0.03 -0.00 -0.07 -0.04 0.02 0.02 -0.01 0.00 0.01 0.03 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 0.03 0.04 0.01 0.01 0.03 0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.04 -0.05 0.02 0.10 0.04 0.01 0.09 -0.06 -0.05 0.16 -0.26 0.04 0.28 0.17 0.09 0.03 0.14 0.02 -0.18 0.29 -0.04 -0.26 -0.15 -0.09 -0.03 -0.13 -0.01 -0.06 -0.26 -0.02 0.11 -0.29 0.02 0.13 0.30 0.05 0.00 0.34 0.02 -0.21 -0.23 -0.04 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.04 0.00 0.02 0.01 0.03 -0.02 -0.04 0.03 -0.08 -0.02 -0.00 -0.02 0.11 0.09 -0.08 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 -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 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.03 -0.02 -0.02 -0.00 -0.02 -0.06 0.00 0.00 -0.04 -0.01 0.07 -0.01 0.03 -0.01 0.07 -0.01 -0.02 0.04 0.00 -0.06 0.01 -0.02 0.05 -0.04 0.06 0.03 -0.04 0.05 -0.07 0.02 -0.02 -0.07 0.06 -0.01 0.01 -0.01 0.06 -0.01 0.00 0.02 -0.04 -0.01 0.01 0.11 0.04 -0.05 0.03 0.00 -0.04 -0.07 -0.03 0.06 0.26 -0.03 0.27 0.14 0.03 0.20 -0.40 -0.37 0.48 0.00 0.07 0.02 0.21 0.15 -0.05 -0.06 0.01 -0.03 -0.03 -0.08 -0.02 -0.08 -0.04 -0.01 0.02 -0.05 -0.00 -0.01 -0.06 -0.07 -0.04 0.01 -0.02 -0.03 -0.09 -0.13 -0.03 -0.05 -0.10 -0.05 0.05 -0.01 -0.01 0.07 -0.02 0.01 0.02 -0.02 -0.09 0.12 -0.03 0.04 -0.01 -0.03 0.06 0.02 -0.05 -0.01 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 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.02 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.04 -0.00 0.00 -0.12 -0.05 0.04 0.01 0.01 0.03 0.03 0.03 -0.06 -0.10 -0.12 -0.25 0.08 -0.04 0.09 0.62 0.46 -0.17 -0.19 -0.18 0.25 0.10 0.04 -0.02 0.04 0.09 -0.06 -0.02 -0.03 -0.04 -0.03 -0.00 0.01 0.02 0.05 -0.08 -0.01 -0.04 -0.06 -0.04 -0.06 -0.02 -0.03 -0.02 0.01 -0.02 -0.12 -0.12 -0.04 0.04 -0.01 0.00 0.02 -0.02 -0.02 0.04 -0.03 -0.07 0.07 -0.03 -0.01 0.05 0.02 -0.05 -0.04 0.05 -0.04 -0.02 0.09 0.02 -0.02 -0.14 0.01 -0.01 0.07 0.04 0.03 -0.13 -0.02 0.01 0.08 0.01 0.01 -0.11 -0.13 -0.03 0.54 -0.13 -0.03 0.48 -0.08 -0.01 0.14 -0.08 0.01 0.17 -0.12 -0.03 0.52 0.02 -0.00 0.00 0.02 -0.01 0.01 -0.04 -0.03 0.01 -0.03 -0.00 0.04 0.03 0.02 -0.05 0.02 -0.02 -0.04 -0.01 -0.00 -0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.02 -0.01 -0.03 0.01 0.04 0.03 -0.00 0.05 0.05 -0.00 -0.05 0.02 -0.05 -0.00 -0.04 -0.02 0.01 -0.03 -0.02 0.06 -0.01 -0.02 -0.14 -0.02 0.23 -0.09 -0.00 0.20 0.02 -0.02 0.34 -0.03 -0.04 0.32 -0.09 -0.01 0.22 -0.09 0.00 0.01 -0.09 0.00 0.00 0.28 0.14 -0.12 0.24 -0.03 -0.22 -0.16 -0.09 0.24 -0.06 -0.09 0.21 0.02 0.02 -0.06 0.23 0.20 -0.16 -0.05 -0.06 0.05 -0.02 -0.02 0.00 0.02 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 0.01 0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.03 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.06 -0.10 -0.12 0.09 0.14 -0.02 0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.01 0.04 0.00 -0.01 0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.11 0.09 -0.03 -0.13 0.22 0.07 -0.18 0.54 0.14 -0.02 0.06 0.14 -0.15 0.07 -0.01 -0.11 -0.04 -0.14 0.10 -0.05 0.15 0.04 -0.04 -0.17 0.16 -0.07 0.03 0.01 -0.05 -0.06 -0.11 0.15 0.13 -0.07 -0.13 -0.21 -0.08 -0.08 -0.20 0.07 -0.07 0.00 -0.13 0.15 0.09 0.14 -0.15 0.13 0.19 -0.17 0.13 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.05 -0.04 0.05 -0.04 -0.05 -0.02 0.04 -0.02 0.09 -0.01 0.07 -0.01 -0.04 0.04 0.06 -0.00 0.01 -0.09 0.13 -0.01 -0.24 0.01 -0.02 -0.06 0.01 0.03 -0.43 0.02 0.07 -0.41 0.02 0.02 -0.06 -0.03 0.01 -0.04 -0.01 0.03 -0.01 0.07 0.11 0.09 0.08 -0.17 -0.02 0.12 -0.03 -0.00 0.16 -0.15 -0.05 -0.16 -0.01 -0.15 -0.15 0.00 -0.15 -0.03 -0.12 0.01 0.11 0.25 -0.03 0.08 -0.03 -0.00 -0.05 -0.03 0.09 -0.03 -0.05 -0.03 -0.00 0.03 -0.01 -0.00 0.05 0.06 0.02 -0.01 0.02 0.02 0.08 0.12 0.02 0.03 0.08 0.05 -0.06 0.01 0.01 0.05 0.04 0.13 -0.12 0.06 0.08 -0.05 0.05 -0.02 -0.18 -0.06 0.02 0.16 0.14 0.04 0.02 -0.06 0.02 0.03 0.02 -0.01 0.01 -0.10 0.01 -0.05 0.01 0.03 -0.02 -0.07 -0.01 -0.01 0.10 -0.12 -0.00 0.26 -0.01 0.01 0.05 -0.05 -0.02 0.44 -0.06 -0.05 0.43 -0.01 -0.01 0.05 0.02 -0.01 0.03 0.02 -0.02 0.01 -0.12 -0.11 -0.05 -0.06 0.13 0.02 -0.07 0.02 0.00 -0.09 -0.12 -0.05 -0.11 -0.01 -0.13 -0.35 -0.21 -0.01 -0.02 -0.10 -0.01 0.12 0.22 -0.02 0.07 -0.02 0.01 -0.05 -0.03 0.07 -0.03 -0.05 -0.01 -0.01 0.03 -0.00 -0.00 0.05 0.05 0.02 -0.01 0.01 0.02 0.07 0.11 0.02 0.04 0.08 0.04 -0.05 0.01 0.01 0.03 0.03 0.11 -0.10 0.04 0.05 -0.02 0.03 0.02 0.16 0.04 -0.03 -0.13 -0.09 -0.00 0.01 0.08 0.03 0.04 0.00 -0.07 0.01 0.09 0.01 -0.04 -0.01 -0.01 -0.03 0.08 0.05 0.00 -0.13 0.06 0.02 -0.36 0.02 0.01 -0.03 0.22 0.02 -0.49 0.21 -0.01 -0.49 0.00 -0.01 -0.04 -0.01 0.00 0.05 -0.02 -0.04 0.03 0.12 -0.02 -0.19 0.14 0.13 -0.12 -0.12 -0.01 0.06 0.06 -0.08 0.16 0.01 0.03 -0.06 -0.14 -0.06 0.03 -0.02 -0.04 0.03 -0.02 -0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 0.03 0.14 0.01 0.01 -0.10 -0.10 0.01 0.01 -0.00 0.04 0.02 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.06 0.03 -0.02 0.00 -0.00 0.05 -0.01 0.08 -0.02 0.00 0.00 0.02 -0.00 -0.03 -0.18 0.38 -0.05 0.22 0.13 0.33 -0.00 0.42 -0.20 0.27 0.12 0.30 -0.06 -0.28 -0.16 -0.05 -0.07 -0.06 -0.01 -0.01 0.01 0.06 0.01 -0.03 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.10 -0.06 -0.19 0.08 -0.22 0.06 -0.01 -0.01 -0.00 -0.02 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.02 0.00 -0.00 0.03 0.01 0.00 0.01 0.02 -0.00 -0.06 -0.02 0.00 -0.07 -0.05 0.01 0.08 -0.02 0.01 0.05 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 0.01 0.00 -0.01 0.04 -0.01 0.02 0.19 0.10 0.06 -0.10 0.04 -0.16 -0.33 0.01 -0.04 -0.09 0.03 0.09 0.06 -0.05 -0.09 -0.11 0.06 -0.07 -0.00 -0.03 -0.17 -0.01 0.06 0.25 0.18 -0.07 0.04 0.02 0.03 0.06 -0.11 0.28 0.28 -0.08 -0.06 -0.12 -0.08 -0.01 -0.11 0.07 -0.07 0.05 0.36 -0.40 -0.08 -0.05 0.07 -0.14 -0.10 0.06 -0.13 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.05 0.03 0.01 -0.08 -0.00 0.00 0.00 -0.02 -0.00 0.07 -0.02 0.00 0.07 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.10 -0.02 0.33 -0.15 -0.02 0.54 0.15 0.02 -0.51 0.09 0.03 -0.39 0.02 0.01 -0.02 0.02 0.00 -0.02 -0.15 -0.02 0.13 -0.16 -0.05 0.12 -0.02 -0.01 0.02 0.01 0.07 0.05 0.01 0.02 -0.01 -0.07 0.00 0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 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 -0.00 0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.05 -0.05 -0.02 0.04 -0.00 -0.02 -0.02 0.06 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.07 0.00 -0.00 0.12 -0.00 -0.02 -0.07 -0.14 0.00 0.07 -0.09 0.04 0.05 0.00 0.02 -0.09 -0.03 0.03 0.01 -0.04 -0.01 0.02 0.24 0.10 -0.17 0.20 0.10 -0.17 0.15 -0.02 0.01 0.58 0.31 0.33 0.06 0.09 -0.05 -0.25 0.03 0.14 -0.02 -0.08 0.07 -0.08 -0.04 0.01 0.07 -0.02 -0.00 0.01 0.02 0.02 0.01 0.01 0.00 -0.06 0.05 -0.03 -0.01 -0.02 -0.04 0.04 -0.13 -0.12 0.03 0.02 0.05 0.03 -0.02 0.02 0.02 -0.02 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.03 -0.03 0.01 -0.04 0.01 0.00 -0.02 -0.04 -0.05 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.03 -0.00 0.09 -0.07 -0.01 0.23 0.05 0.00 -0.16 0.04 0.01 -0.17 -0.05 -0.05 0.05 -0.06 -0.01 0.05 0.45 0.04 -0.38 0.49 0.15 -0.36 0.06 0.04 -0.08 -0.08 -0.16 -0.18 -0.04 -0.04 0.02 0.14 0.01 -0.08 0.01 0.04 -0.03 0.02 0.01 0.00 -0.03 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.01 0.02 -0.01 0.05 0.05 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.02 0.02 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 -0.03 -0.00 0.22 0.08 -0.06 -0.20 -0.14 0.22 0.47 0.37 0.09 -0.64 -0.16 -0.02 0.02 -0.05 0.06 -0.07 -0.02 -0.00 -0.01 -0.01 0.04 -0.04 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.02 0.03 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.03 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.01 0.05 0.01 -0.03 0.03 -0.01 -0.00 -0.01 -0.03 -0.03 -0.02 0.03 -0.00 0.00 -0.02 0.04 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.03 0.03 -0.00 0.01 -0.03 -0.01 0.01 -0.09 -0.01 0.03 -0.04 0.04 -0.07 -0.02 0.01 -0.00 -0.00 0.01 -0.02 0.01 0.02 -0.01 -0.12 -0.05 -0.00 -0.11 0.06 0.06 0.08 -0.05 0.09 0.31 -0.18 0.17 0.08 -0.09 -0.09 0.27 -0.51 -0.26 -0.10 -0.01 -0.01 -0.00 -0.04 0.09 -0.07 0.07 -0.01 -0.02 0.04 0.07 0.02 -0.04 -0.12 0.13 -0.07 0.01 0.02 0.06 0.09 -0.08 0.24 0.25 -0.06 -0.00 -0.04 -0.06 0.03 -0.03 -0.07 0.07 -0.03 -0.21 0.22 0.03 -0.01 0.01 0.06 0.02 0.00 0.06 -0.02 0.04 -0.02 -0.02 -0.02 -0.04 0.01 -0.02 0.02 0.03 0.04 0.01 -0.02 0.01 -0.02 0.03 -0.05 -0.02 0.00 0.00 0.03 -0.04 0.01 -0.02 -0.05 0.02 0.09 0.07 0.00 -0.07 0.06 0.02 -0.02 0.04 -0.05 0.11 0.04 0.02 -0.15 0.08 -0.00 -0.04 -0.06 -0.01 0.09 -0.15 -0.03 0.21 0.32 0.10 -0.20 -0.08 0.08 -0.10 -0.12 0.72 0.08 0.04 -0.00 -0.04 -0.11 -0.27 0.02 -0.05 -0.04 0.03 0.01 -0.01 0.02 -0.00 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.03 -0.01 -0.01 0.00 0.02 0.03 -0.02 0.05 0.06 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.02 0.02 -0.01 -0.05 0.05 0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.02 -0.09 0.03 0.04 0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.01 -0.01 0.01 -0.02 0.02 -0.03 -0.01 -0.00 0.00 0.03 -0.02 0.01 -0.02 -0.04 0.02 0.09 0.05 -0.00 -0.08 0.02 0.02 -0.02 0.02 -0.03 0.08 0.03 0.02 -0.14 -0.11 -0.05 0.09 0.11 0.03 -0.07 0.55 0.12 -0.34 -0.45 -0.08 0.34 -0.04 0.06 -0.04 -0.04 0.34 0.03 0.02 0.00 -0.02 -0.06 -0.12 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.04 -0.01 -0.01 -0.00 0.02 0.02 0.02 -0.07 0.00 -0.00 -0.01 -0.02 -0.01 0.08 -0.01 -0.01 0.05 0.03 -0.01 -0.12 -0.02 0.00 0.04 0.14 0.03 -0.45 -0.12 -0.00 0.39 -0.01 -0.02 0.09 0.08 0.01 -0.20 -0.15 -0.06 0.63 -0.01 0.00 0.01 0.01 -0.00 0.00 0.12 0.06 -0.03 -0.00 0.01 0.00 0.01 0.04 -0.02 -0.08 0.26 0.00 0.01 -0.00 -0.01 -0.04 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.02 -0.00 0.03 -0.00 -0.11 -0.01 0.00 0.04 -0.01 -0.00 0.07 0.02 0.00 -0.10 -0.02 0.00 0.08 0.01 -0.01 0.01 0.11 0.01 -0.37 -0.20 -0.05 0.56 0.02 0.03 -0.16 -0.17 -0.03 0.48 0.08 0.05 -0.41 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -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 0.09 -0.07 -0.02 0.01 0.10 0.12 -0.02 -0.07 -0.01 -0.02 0.05 -0.06 -0.06 -0.01 0.00 -0.00 -0.00 -0.06 -0.06 0.56 -0.25 0.03 0.39 0.16 0.05 -0.51 0.07 -0.01 -0.29 -0.10 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.02 -0.00 0.02 -0.00 0.01 0.02 0.02 -0.09 0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.10 0.21 0.05 0.06 0.06 -0.06 0.22 -0.07 0.12 0.01 -0.06 -0.04 -0.15 -0.14 -0.03 -0.00 -0.00 -0.02 0.34 -0.08 -0.26 -0.20 0.16 -0.48 -0.09 0.08 0.37 -0.15 -0.10 0.19 -0.23 -0.05 -0.17 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.10 0.11 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -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 -0.04 0.04 -0.08 -0.08 -0.04 -0.01 0.05 -0.00 0.03 0.01 0.00 -0.06 -0.06 -0.00 0.04 0.04 -0.03 0.05 0.35 0.03 0.37 0.07 -0.03 -0.16 -0.04 -0.01 0.29 0.08 0.11 -0.13 0.04 -0.11 -0.03 0.07 -0.02 0.01 0.01 0.03 0.08 0.23 0.25 -0.03 0.30 -0.01 0.08 0.27 0.19 -0.34 -0.13 -0.08 -0.03 -0.02 0.03 0.07 0.08 -0.01 0.01 0.01 -0.02 0.02 0.02 -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 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.13 -0.05 -0.02 -0.15 -0.10 0.00 0.12 0.01 -0.04 -0.15 -0.02 -0.05 -0.01 -0.01 0.01 0.19 0.00 -0.01 -0.08 0.01 0.05 -0.03 -0.00 -0.08 -0.10 -0.04 0.05 0.14 0.00 0.35 -0.52 0.08 0.39 0.30 0.17 0.12 -0.20 -0.07 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.04 0.01 -0.07 -0.01 -0.02 -0.06 -0.02 -0.25 0.25 -0.05 0.00 0.00 0.00 -0.04 -0.04 0.02 -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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -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 0.02 0.02 0.01 0.02 0.01 0.04 0.01 -0.01 -0.01 -0.04 0.00 0.01 0.05 0.01 0.04 -0.06 0.01 -0.09 -0.07 -0.03 -0.07 0.06 0.01 0.09 0.37 0.02 0.34 0.14 0.20 0.03 -0.07 -0.01 0.40 0.03 0.14 -0.19 0.02 -0.04 0.02 -0.02 0.01 0.01 0.01 0.01 -0.06 -0.08 -0.02 0.00 -0.04 0.03 -0.07 -0.01 -0.09 0.52 -0.28 0.15 0.01 -0.00 -0.02 0.05 0.01 -0.04 0.00 0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 0.02 -0.02 -0.00 -0.01 0.00 0.01 0.01 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.00 -0.00 0.01 0.04 0.03 0.02 -0.02 0.01 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.01 0.00 0.05 -0.00 0.01 0.04 0.13 0.02 0.07 -0.01 0.01 -0.15 0.09 -0.04 -0.04 -0.01 -0.01 -0.10 0.11 -0.06 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.05 0.01 -0.21 0.14 -0.14 -0.07 -0.06 -0.15 -0.05 -0.42 -0.22 0.03 0.06 0.10 0.05 -0.01 0.03 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.05 -0.07 -0.01 -0.01 0.23 0.24 0.06 -0.25 -0.21 -0.04 0.08 -0.03 -0.00 -0.32 -0.38 -0.03 -0.01 -0.20 -0.06 0.06 0.00 -0.04 0.05 -0.01 -0.04 0.06 -0.00 -0.06 0.05 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.06 0.04 -0.02 0.07 0.03 0.02 -0.03 -0.04 -0.01 0.01 0.03 0.00 0.06 -0.00 0.02 -0.08 -0.02 -0.01 -0.11 -0.39 -0.05 -0.29 -0.04 -0.08 0.33 -0.20 0.09 0.01 0.04 0.02 0.26 -0.20 0.03 0.00 -0.00 -0.00 0.02 0.00 0.02 0.04 0.06 0.11 -0.03 0.14 0.02 -0.01 0.14 -0.00 0.36 -0.27 0.11 0.02 -0.05 -0.01 0.17 -0.17 -0.11 0.00 0.02 0.02 -0.04 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.08 0.08 -0.01 0.00 0.05 0.05 0.02 -0.06 -0.04 -0.02 0.05 0.03 -0.02 -0.08 -0.10 -0.02 -0.01 -0.06 0.08 -0.08 -0.02 -0.04 0.03 0.02 0.05 -0.09 0.05 0.12 -0.09 0.04 -0.00 -0.05 -0.02 0.00 -0.03 -0.01 0.04 -0.03 0.01 -0.05 -0.02 -0.02 0.02 0.02 0.01 -0.02 -0.00 -0.00 -0.03 0.01 -0.01 0.08 -0.00 0.01 0.06 0.22 0.03 0.15 0.01 0.03 -0.25 0.15 -0.07 -0.07 -0.02 -0.03 -0.16 0.15 -0.03 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.03 -0.08 0.02 -0.10 -0.02 0.01 -0.10 0.01 -0.39 0.32 -0.10 0.09 -0.07 0.04 0.20 -0.38 -0.05 -0.01 0.00 -0.01 -0.05 0.05 -0.03 -0.01 0.01 0.01 0.00 -0.00 0.01 -0.16 0.17 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.02 0.05 0.04 -0.02 -0.02 -0.03 -0.01 0.00 -0.03 0.15 -0.16 -0.04 -0.05 0.04 0.04 0.12 -0.19 0.08 0.23 -0.19 0.06 0.00 0.04 0.02 -0.00 0.02 0.00 -0.01 -0.02 -0.00 0.03 -0.03 0.01 0.01 0.06 0.01 -0.04 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.14 0.64 0.07 -0.18 -0.08 -0.06 0.38 -0.35 0.09 -0.45 -0.11 -0.14 0.05 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.01 0.00 0.03 0.01 0.01 0.03 -0.02 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.03 0.03 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 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.05 -0.01 0.01 0.01 -0.02 -0.02 -0.03 0.03 0.05 0.08 -0.07 0.08 -0.10 -0.19 -0.03 0.21 0.14 -0.09 -0.09 0.01 0.21 0.23 -0.04 0.52 -0.34 -0.08 -0.25 0.53 0.06 -0.00 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 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.00 0.02 0.00 0.05 0.02 0.02 0.05 -0.02 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 -0.01 0.01 -0.02 -0.01 0.04 -0.02 0.02 -0.05 0.04 0.00 0.00 0.00 0.01 -0.00 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.03 0.03 -0.05 -0.06 -0.08 0.08 0.12 0.19 -0.19 0.21 -0.24 -0.45 -0.07 0.52 0.36 0.04 0.04 -0.00 -0.09 -0.11 0.02 -0.23 0.15 0.03 0.11 -0.23 -0.03 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.09 -0.05 -0.03 0.04 -0.02 0.01 -0.05 0.08 -0.01 -0.00 0.00 -0.01 0.26 -0.06 0.09 0.02 -0.10 -0.00 -0.33 -0.14 -0.11 -0.29 0.13 -0.08 -0.13 0.07 -0.04 -0.21 0.23 0.01 0.01 -0.02 0.01 0.02 -0.00 0.03 0.01 -0.00 0.07 -0.00 0.09 0.03 -0.24 0.14 -0.13 0.34 -0.29 -0.06 0.01 0.02 -0.01 -0.06 0.06 0.04 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.03 -0.03 -0.03 0.05 0.07 0.08 -0.10 0.11 -0.11 -0.21 -0.03 0.25 0.18 -0.01 -0.01 -0.00 0.00 0.04 -0.00 0.05 -0.04 0.01 -0.01 0.05 0.02 0.01 -0.05 -0.00 0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.00 0.00 -0.00 0.00 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 0.03 0.00 0.01 0.01 0.16 -0.27 -0.11 -0.00 0.01 0.02 -0.04 0.03 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.02 0.00 -0.10 0.02 -0.00 0.01 -0.03 0.00 -0.02 0.04 -0.11 -0.13 0.07 0.06 0.07 0.05 0.01 0.10 0.03 -0.01 0.14 0.44 -0.48 -0.04 -0.10 0.24 -0.32 -0.32 0.11 -0.28 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 0.01 -0.00 -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 -0.01 -0.00 0.01 0.03 0.02 -0.01 0.02 -0.05 0.17 0.09 -0.01 -0.03 -0.05 -0.01 0.01 -0.00 0.03 -0.01 0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.03 -0.09 0.02 -0.04 0.13 -0.02 0.07 -0.13 0.44 0.50 -0.27 -0.23 -0.29 -0.19 -0.02 -0.37 0.01 -0.00 0.04 0.13 -0.15 -0.01 -0.04 0.08 -0.10 -0.10 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.04 0.03 -0.01 0.04 -0.09 0.01 0.00 -0.02 -0.00 -0.02 -0.03 -0.00 0.49 0.25 0.17 -0.21 0.18 -0.06 -0.48 -0.09 -0.14 0.35 -0.42 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.03 0.02 -0.02 0.05 -0.01 0.09 -0.01 -0.01 -0.00 0.03 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -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 -0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.05 0.02 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.02 0.04 -0.09 -0.05 -0.39 0.74 0.31 -0.04 -0.05 -0.10 0.11 -0.08 0.09 -0.04 0.04 0.01 -0.03 0.04 0.04 -0.06 0.05 -0.08 0.06 0.02 0.07 -0.01 -0.02 -0.05 -0.02 -0.01 -0.02 0.06 0.07 0.14 0.07 0.03 0.10 0.04 -0.04 0.03 0.01 0.01 0.03 -0.08 0.08 -0.12 -0.11 0.08 -0.11 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 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 -0.00 0.00 -0.05 -0.01 -0.02 -0.05 -0.04 0.30 0.31 0.52 -0.21 0.68 -0.06 -0.00 -0.06 -0.02 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.03 0.03 0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 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 -0.01 -0.01 0.00 -0.01 -0.04 0.06 -0.04 0.05 -0.00 0.07 0.09 0.04 0.03 -0.07 0.07 -0.02 -0.02 -0.08 -0.01 0.09 0.04 0.03 -0.06 0.09 -0.01 -0.02 -0.15 -0.02 0.02 0.11 0.01 0.07 0.02 0.02 0.13 -0.11 0.03 -0.13 -0.02 -0.04 -0.15 0.18 -0.02 -0.01 0.07 -0.00 -0.03 -0.04 -0.05 -0.20 -0.14 -0.33 -0.15 0.31 -0.05 0.02 0.03 -0.04 -0.08 0.02 0.66 -0.06 -0.03 0.02 0.16 0.12 -0.09 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.03 -0.03 0.03 0.04 -0.01 0.02 -0.07 -0.04 -0.02 0.07 -0.08 0.01 0.01 0.07 0.01 -0.09 -0.03 -0.03 0.06 -0.08 0.02 0.03 0.15 0.01 -0.02 -0.05 -0.01 -0.21 -0.09 -0.06 -0.17 0.14 -0.04 0.16 0.04 0.05 0.12 -0.13 0.01 -0.01 0.08 0.01 -0.03 -0.06 -0.07 -0.24 -0.17 -0.37 -0.20 0.46 -0.09 0.01 -0.02 -0.03 -0.14 0.08 0.45 -0.05 -0.01 0.02 0.12 0.05 -0.08 0.00 -0.00 -0.01 0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 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 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.02 0.01 -0.00 -0.01 0.02 -0.01 0.03 -0.03 0.03 0.04 -0.00 0.04 0.01 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.00 0.00 0.02 0.02 0.00 0.01 0.07 0.01 -0.16 -0.07 -0.05 -0.09 0.06 -0.02 0.06 0.03 0.02 0.03 -0.03 0.00 -0.00 -0.08 -0.04 0.01 0.08 0.03 0.21 0.17 0.36 0.11 -0.38 0.08 0.01 -0.00 -0.04 -0.14 0.03 0.69 -0.07 -0.01 0.04 0.18 0.08 -0.10 -0.01 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 0.02 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.02 0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.05 -0.01 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.04 0.02 0.01 0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.02 0.06 -0.08 -0.17 -0.16 0.19 0.00 0.06 -0.38 -0.22 0.06 0.05 0.13 0.24 -0.20 0.20 0.05 -0.06 -0.02 -0.01 0.00 -0.05 -0.08 0.08 -0.09 -0.06 -0.02 -0.08 0.01 0.03 0.05 0.06 -0.09 -0.05 -0.08 -0.07 -0.16 -0.08 -0.07 -0.13 0.07 -0.08 -0.00 -0.26 0.30 0.13 -0.25 0.14 -0.14 -0.17 0.26 -0.17 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.10 -0.04 -0.03 -0.01 0.01 -0.00 0.03 0.10 0.01 0.01 -0.01 0.00 0.06 -0.05 0.01 0.02 -0.00 0.01 -0.08 -0.42 -0.04 0.40 0.16 0.13 0.26 -0.24 0.06 -0.23 -0.07 -0.08 -0.39 0.44 -0.06 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.02 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.04 0.01 0.14 -0.02 0.02 0.02 0.06 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.00 0.01 0.04 0.01 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.08 -0.01 0.04 0.01 0.01 0.04 -0.04 0.01 -0.03 -0.01 -0.01 -0.09 0.10 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.02 0.02 0.05 0.01 -0.06 0.02 0.01 -0.00 -0.01 -0.12 0.03 0.26 0.05 -0.21 -0.12 -0.18 0.31 0.07 0.14 0.14 0.21 0.00 0.03 -0.01 -0.04 0.01 -0.02 -0.02 0.02 0.04 -0.01 -0.00 -0.02 -0.05 -0.03 -0.08 -0.02 0.07 0.08 0.19 -0.30 -0.29 0.01 -0.14 -0.42 -0.12 -0.28 -0.24 -0.00 0.00 0.01 0.04 -0.04 -0.00 0.05 -0.01 -0.03 -0.01 -0.04 -0.02 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.03 0.02 0.16 0.59 -0.24 0.57 0.14 0.15 -0.12 -0.33 -0.27 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.04 -0.03 -0.00 0.59 0.38 -0.14 -0.21 0.19 -0.30 0.33 -0.13 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 0.00 -0.00 0.02 -0.03 -0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.05 0.04 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.02 0.04 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.06 0.05 0.08 -0.01 0.03 0.08 0.04 0.08 0.08 0.03 -0.04 0.04 -0.30 0.58 0.20 -0.03 0.21 -0.53 -0.20 -0.12 -0.32 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -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 -0.03 -0.01 0.05 0.00 -0.05 -0.04 -0.04 0.02 -0.01 0.05 0.09 0.11 0.02 -0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.04 -0.04 -0.07 0.00 -0.06 -0.07 -0.23 0.42 0.31 0.00 0.18 0.52 0.11 0.41 0.30 -0.01 0.01 -0.01 0.09 -0.11 -0.05 -0.01 -0.04 0.11 0.05 0.03 0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.03 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.20 -0.00 0.28 0.27 -0.04 -0.26 0.30 -0.31 0.27 0.04 -0.04 -0.02 -0.05 0.06 0.03 -0.43 0.11 0.19 -0.04 0.47 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.02 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.03 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 0.21 -0.00 -0.29 -0.27 0.04 0.26 -0.30 0.31 -0.27 0.04 -0.04 -0.01 -0.06 0.07 0.03 -0.43 0.11 0.17 -0.04 0.46 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.06 0.04 -0.14 -0.00 -0.04 -0.01 0.10 0.00 0.18 -0.02 0.05 -0.12 -0.05 -0.03 0.00 0.15 0.01 -0.15 -0.48 -0.06 -0.37 -0.29 -0.13 0.07 -0.23 0.01 -0.40 -0.20 -0.12 0.07 -0.30 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.02 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 0.01 -0.01 -0.00 0.00 0.00 -0.06 -0.10 -0.02 -0.12 0.14 -0.03 0.11 -0.01 0.03 -0.10 -0.09 -0.03 -0.08 0.11 -0.01 0.11 0.02 0.03 0.11 -0.12 0.03 0.29 0.02 0.09 0.37 -0.30 0.09 0.36 0.02 0.11 0.43 -0.44 0.08 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.06 -0.00 0.07 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 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 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.04 -0.01 0.01 -0.04 0.00 -0.03 0.01 -0.01 0.03 -0.02 0.01 0.01 0.01 0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.05 -0.04 0.01 0.04 0.04 0.02 -0.02 0.04 -0.02 0.26 0.03 0.36 0.19 -0.30 0.15 0.01 -0.29 -0.07 0.06 0.17 0.16 0.03 0.02 -0.04 -0.33 -0.03 0.36 -0.01 -0.02 0.01 0.05 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.22 0.01 -0.29 -0.17 0.23 -0.15 0.14 0.17 0.05 0.03 -0.24 -0.00 0.10 0.42 0.05 -0.14 -0.20 -0.05 -0.04 0.21 -0.00 -0.06 -0.26 -0.03 -0.11 -0.50 -0.05 -0.18 0.06 -0.05 -0.23 -0.05 -0.07 0.21 -0.15 0.05 0.24 -0.07 0.07 -0.03 0.00 -0.04 0.05 -0.07 0.05 0.01 0.05 0.01 0.01 0.07 0.05 0.00 0.02 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 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 0.01 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 0.01 -0.01 0.02 -0.04 0.05 -0.04 0.01 0.04 0.00 0.02 -0.06 0.00 0.01 0.08 0.01 -0.01 -0.04 -0.01 -0.02 0.05 -0.00 -0.01 -0.07 -0.01 -0.03 -0.08 -0.01 -0.03 0.03 -0.01 -0.06 0.01 -0.02 0.03 -0.04 0.01 0.06 -0.03 0.02 0.25 -0.00 0.33 -0.24 0.33 -0.21 -0.04 -0.38 -0.15 -0.06 -0.37 -0.22 0.00 0.02 0.01 0.01 -0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.19 0.01 -0.25 0.18 -0.24 0.17 0.30 0.02 0.09 -0.25 0.13 -0.06 0.12 -0.03 0.03 -0.27 0.00 -0.08 0.26 -0.16 0.07 -0.15 0.03 -0.04 0.15 -0.03 0.04 -0.29 -0.24 -0.10 0.14 -0.25 0.03 0.23 0.16 0.07 -0.22 0.42 -0.02 -0.00 -0.00 -0.01 -0.02 0.03 -0.02 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.10 0.03 -0.12 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.02 -0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 -0.00 -0.01 -0.04 0.03 0.06 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.05 0.09 0.03 0.14 -0.23 -0.11 0.57 -0.48 0.03 0.05 -0.06 -0.11 -0.35 0.30 -0.01 -0.02 0.03 0.07 0.00 -0.00 0.01 -0.07 0.02 -0.04 0.01 -0.02 -0.01 -0.07 0.17 0.13 0.08 0.02 0.12 0.08 0.06 0.08 -0.00 0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 -0.00 -0.00 -0.00 -0.00 0.01 0.11 0.03 -0.12 0.04 -0.05 -0.04 -0.13 0.13 0.12 0.11 -0.09 0.00 -0.22 0.35 0.64 -0.07 0.06 -0.00 0.14 -0.22 -0.41 -0.00 -0.01 -0.06 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.03 0.02 0.01 0.00 0.03 0.02 0.02 0.02 -0.02 0.02 0.01 0.12 -0.14 -0.05 0.09 -0.04 0.08 0.04 -0.07 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.03 0.33 -0.01 0.21 -0.08 0.49 -0.20 -0.43 -0.15 0.31 0.01 -0.02 -0.01 -0.07 0.03 -0.22 0.13 0.27 0.11 -0.24 -0.08 0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.19 0.01 -0.12 0.05 -0.28 0.11 0.25 0.09 -0.18 0.02 -0.03 -0.01 -0.11 0.04 -0.38 0.23 0.47 0.19 -0.41 -0.13 0.30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 0.02 -0.03 -0.01 -0.04 -0.33 0.64 -0.25 0.36 0.11 0.52 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.05 -0.02 -0.04 -0.01 -0.06 0.27 -0.54 0.20 0.43 0.14 0.62 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.06 0.01 0.00 -0.01 0.04 0.28 0.59 0.25 0.55 0.17 -0.41 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.05 0.01 -0.01 0.01 -0.12 0.65 -0.27 0.55 0.19 -0.38 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.00 -0.00 0.00 -0.01 -0.01 -0.09 0.25 -0.09 0.85 0.13 0.25 0.09 -0.27 -0.09 0.19 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.02 -0.04 0.75 -0.03 0.48 0.04 -0.29 0.12 0.23 0.09 -0.18 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.06 0.01 -0.02 0.00 -0.02 0.00 0.04 0.04 0.01 -0.00 -0.00 -0.00 0.64 -0.16 0.18 -0.02 0.05 -0.00 -0.14 -0.16 -0.05 -0.07 0.27 -0.01 -0.44 -0.42 -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 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.05 -0.05 -0.01 0.00 0.00 0.00 0.56 -0.14 0.16 -0.06 0.16 -0.01 -0.14 -0.16 -0.05 -0.01 0.02 -0.00 0.53 0.50 0.16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.02 -0.06 0.00 0.02 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.07 0.51 -0.10 0.84 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.00 0.02 0.03 0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.24 0.06 -0.07 -0.31 0.82 -0.05 -0.23 -0.28 -0.08 0.02 -0.06 0.00 -0.07 -0.07 -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 -0.01 0.04 -0.01 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 0.01 -0.03 0.00 -0.04 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.05 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.12 0.32 -0.02 0.43 0.50 0.15 -0.16 0.61 -0.02 0.07 0.06 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.03 0.04 0.01 0.03 -0.01 0.01 0.02 -0.06 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.29 0.07 -0.08 0.09 -0.24 0.02 -0.34 -0.41 -0.12 -0.18 0.69 -0.03 0.10 0.09 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 298.150 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 6 6 6 6 6 7 1 1 1 1 1 6 6 1 1 5 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 11.00931 1.00783 12.00000 1.00783 12.00000 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 14.00307 276.11556 3594.03430 7223.87607 8211.90795 0.99981 -0.00997 0.01675 0.00952 0.9996 0.02665 -0.01701 -0.02649 0.9995 asymmetric 1 0.02410 0.01199 0.01055 0.50215 0.24983 0.21977 708102.6 35.37 44.00 66.16 74.09 95.54 100.64 127.23 163.47 173.74 189.93 204.90 218.01 252.65 266.07 287.27 332.60 364.47 476.95 493.56 539.74 555.86 590.43 603.56 674.30 782.30 841.77 943.72 956.23 978.06 1018.54 1020.45 1053.70 1067.88 1137.04 1145.52 1156.41 1251.17 1277.32 1300.91 1306.21 1307.13 1355.11 1368.16 1423.84 1433.27 1442.61 1496.98 1512.35 1518.17 1540.22 1561.24 1600.93 1626.73 1630.43 1640.15 1688.30 1703.58 1704.43 1708.59 1750.85 1758.49 1776.08 1870.34 1887.74 1926.51 1935.19 1964.11 1971.17 1980.31 1994.20 2109.36 2114.32 2122.35 2131.35 2138.53 2138.94 2175.54 2208.97 2351.76 2397.00 2443.67 2472.16 2598.67 2654.41 4401.47 4402.31 4479.57 4504.06 4543.54 4551.90 4595.63 4601.82 4636.85 4641.56 4657.76 4658.33 4674.47 4679.07 0.269702 0.289046 0.289990 0.218702 -955.004119 -954.984775 -954.983831 -955.055119 181.379 69.377 150.038 0.000 0.000 1.377 0.889 2.981 42.745 0.889 2.981 33.722 179.601 63.416 72.193 1 0.593 1.985 6.224 2 0.594 1.984 5.791 3 0.595 1.979 4.983 4 0.596 1.977 4.759 5 0.598 1.970 4.257 6 0.598 1.968 4.155 7 0.601 1.957 3.695 8 0.607 1.938 3.206 9 0.609 1.932 3.088 10 0.612 1.921 2.917 11 0.616 1.911 2.771 12 0.619 1.901 2.653 13 0.628 1.872 2.375 14 0.631 1.860 2.278 15 0.638 1.840 2.136 16 0.653 1.793 1.870 17 0.664 1.757 1.707 18 0.714 1.613 1.253 19 0.722 1.589 1.198 20 0.746 1.523 1.059 21 0.755 1.499 1.014 22 0.775 1.448 0.925 23 0.782 1.428 0.894 24 0.826 1.320 0.741 25 0.899 1.153 0.557 26 0.942 1.064 0.476 0.287360e+24 23.458426 54.015022 0.152427e+09 8.183062 18.842197 0.200000e+01 0.301030 0.693147 0.180339e+09 8.256090 19.010350 0.522690e+07 6.718244 15.469328 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5421 -0.0095 2.0361 5.9043 -81.5745 -114.2494 -121.0230 -0.3451 15.1117 -2.1013 24.0411 -8.6338 -15.4074 -0.3451 15.1117 -2.1013 -88.9791 13.5421 25.6430 13.0780 -4.8777 -4.3816 2.8423 11.8997 16.8380 -9.0190 -3531.5284 -1739.4702 -1088.8433 -52.0110 178.8593 2.5305 43.6549 80.0763 -29.4643 -862.8051 -953.7618 -450.2259 -1.2640 41.8711 34.8865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -955.2738208 0.762104 0. 0.750116 6.389E-9 3.582E-6 0.269702 0.2890455 -954.9847752 -954.983831 -955.0551189 18.5306119,-6.0487339,-12.4818781,-2.5132312,9.8412498,-1.9065669 C01 [X(C12H15B1N3O4)] -2.1436788 0.0953634 0.8896887 0.1423192 -0.2637246 0.018998 0.0785718 0.0838361 0.0203375 0.026324 -0.0530089 0.0520116 -0.0573124 0.3128817 0.0326851 0.1647826 -0.1976945 0.0186633 -0.007637 0.067478 -0.088711 0.0975114 0.0043131 0.064798 0.0235398 0.2294663 0.0269239 0.0366043 0.0217663 -0.0178763 -0.3045081 -0.2335498 -0.0795566 -0.0898299 0.0672776 0.0063611 -0.0471386 -0.0537457 -0.1193188 0.191965 0.1160095 0.072673 -0.1268036 -0.0105593 -0.0555657 0.0471913 0.0080034 0.082716 -0.2680474 0.1203988 -0.1350845 0.0071042 -0.1728738 0.0365438 0.0078697 0.0283715 -0.1188674 -0.00377 0.033401 -0.0258365 0.0326912 0.086704 0.0068251 -0.0282228 0.0073804 0.1075571 0.1985764 0.0051543 0.0295409 -0.0299246 0.1204518 -0.010408 0.0377074 0.0111675 0.1117605 0.043283 -0.0361989 -0.0231373 -0.0431176 0.0404214 -0.0169779 -0.0240911 -0.0170952 0.1220038 0.0851029 0.0042758 -0.0088057 0.0177666 0.0126975 -0.0065987 -0.0079399 -0.0039936 0.123581 0.2703094 0.0098 0.0038795 0.0770364 0.1321834 0.0035941 -0.0380188 -0.0007814 0.1093215 0.2064238 -0.0325101 -0.0452948 -0.0955509 0.5872452 -0.1970249 0.1652885 0.1464573 -0.0905449 0.2441765 0.0324313 0.1798782 -0.1067176 -0.0539184 0.3746825 0.1733387 0.0515873 0.3449561 0.0393705 0.1165502 -0.0730132 0.0977187 -0.1376447 0.0712168 -0.0549474 0.0334388 0.0453106 -0.012401 0.0236826 -0.1621191 -0.0038652 0.0447131 -0.0303473 -0.1296799 0.0051517 -0.0794794 1.1647851 -0.1138577 0.0989849 -0.1558343 0.5762181 -0.0972757 -0.0681116 -0.108434 0.5592213 -0.3324818 -0.0337571 0.0619922 -0.0413911 -0.1432554 0.11064 0.1453582 0.154441 -0.2205938 -0.2070206 0.1270348 0.1245275 0.2321494 -0.4500226 -0.2941656 -0.134131 -0.3812273 0.0170099 0.0156417 0.0472757 0.0251931 0.0190981 0.043508 0.0050412 -0.0288031 -0.0353994 0.0255147 1.4095951 0.0327555 0.5425061 -0.0983264 1.3963211 0.0521892 0.6708598 0.8799067 0.8254839 1.1635906 -0.5383575 -0.2863883 -1.0608438 0.8105157 0.5578317 0.2642364 -0.1197736 1.406185 -0.935893 0.251461 -0.1956438 0.2186182 -1.0181981 0.0798847 -0.0106797 -0.2008479 -0.4568086 -0.6086274 0.1714704 0.2555225 0.4313772 -0.5444593 -0.4831604 0.1756885 -0.0988505 -1.0800902 -0.9286224 0.4673234 -0.1213657 0.6289927 -0.7100411 0.0814941 -0.4449045 0.2628923 -0.7098754 -0.9685856 -0.3188288 -0.4291299 -0.148062 -0.6541828 -0.2751445 -0.6339961 -0.6347227 -0.9017995 0.2904927 0.0642292 0.0792542 0.1841373 0.524927 0.2498891 0.2150248 0.3388874 0.5675473 -0.0638883 -0.0219786 -0.0943641 0.0369137 0.052341 0.0022132 -0.0736696 -0.0420471 0.0052477 0.0747026 0.0318458 -0.0007321 -0.0468839 -0.1111524 -0.0326384 -0.0198577 0.0487393 -0.0032946 0.0118381 0.0199834 0.0731649 -0.036357 0.0585371 0.011091 -0.0163906 -0.0264093 -0.0149635 0.627598 -0.2856186 0.0109861 -0.4145115 0.5685516 -0.0146867 0.0287393 -0.0291585 0.2367712 0.0414569 0.0248328 -0.0115402 0.0441956 0.035037 0.0006335 -0.08684 0.0510538 -0.0683826 -0.0303752 -0.0575721 -0.0384019 0.0323392 -0.0670616 -0.003956 -0.0191967 -0.0478539 0.0474863 -0.0800499 0.0328084 0.032664 -0.0032443 0.0060775 0.0444872 0.117693 -0.0015121 0.0243166 -0.7826291 -0.0570755 -0.0372943 0.1208839 -0.5873121 -0.1621629 -0.082319 -0.109037 -0.4170998 -0.7345268 -0.0568894 0.0604597 0.053347 -0.6186544 -0.0804303 -0.1553486 -0.1528244 -0.426296 216.0313045|-9.3227906|174.7742647|11.9563741|-8.5864822|143.1381058 -0.000000277 0.000000857 0.000001773 0.000000185 0.000001548 -0.000001352 0.000000356 0.000002297 -0.000000517 0.000000405 0.000001597 -0.000000172 0.000000918 0.000001199 -0.000003609 0.000000120 -0.000001646 -0.000002213 0.000000489 0.000002561 -0.000000477 -0.000001099 0.000001256 -0.000001527 -0.000000444 0.000002402 -0.000001429 0.000001204 0.000001810 0.000000095 0.000000200 -0.000000434 0.000003802 -0.000003844 -0.000001773 -0.000003926 0.000010109 -0.000017746 0.000008868 -0.000002212 -0.000001124 -0.000001376 -0.000000247 -0.000002516 0.000000394 -0.000000342 0.000000542 0.000000126 0.000000714 0.000000765 -0.000001430 0.000001037 0.000002069 -0.000002251 0.000000384 0.000002126 0.000000878 0.000000476 -0.000003112 0.000003684 -0.000000267 -0.000002950 0.000001673 0.000000645 -0.000000060 0.000001771 -0.000000299 0.000001136 -0.000000539 -0.000002219 -0.000001904 -0.000000430 0.000002491 0.000001364 -0.000000894 0.000000734 -0.000001708 0.000001715 0.000000340 -0.000002545 0.000002065 0.000002108 -0.000001196 0.000001768 -0.000000162 -0.000001131 0.000000823 0.000000739 -0.000000760 0.000001022 -0.000000625 -0.000001613 -0.000000185 -0.000000773 -0.000000703 0.000000053 -0.000000976 -0.000001480 -0.000000535 0.000002321 0.000002223 0.000002239 -0.000012190 0.000018646 -0.000009888 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.0504,-1.1362,-.1864;-4.3449,-.7391,-.481;-4.6587,.6184,-.448;-3.6619,1.5377,-.1266;-2.3846,1.0805,.1556;-2.1034,-.2352,.1262;-5.6712,.9574,-.6762;-2.714,-2.1749,-.1885;-5.0932,-1.4914,-.7311;-3.861,2.609,-.0999;-1.5458,1.7446,.3806;.3442,-2.3393,1.4713;.6126,-1.0446,2.1771;.7778,-3.3059,1.7725;1.2752,-.9463,3.0509;-.6467,-.707,.4347;.0812,-.2587,-.573;1.182,.61,-1.4055;.5981,.8133,-2.3046;1.2162,1.7273,-.4496;2.1808,-.4613,-1.5762;.3354,2.5637,-.4036;2.44,-.9598,-2.6456;2.7134,-.8854,-.4243;2.2541,1.7158,.3782;2.182,2.605,1.4788;3.1214,2.484,2.03;2.0681,3.6457,1.1432;1.3273,2.3269,2.1134;3.5992,-1.9835,-.5164;3.9464,-2.1826,.5041;3.0837,-2.8677,-.9199;4.454,-1.7499,-1.1678;-.4566,-2.1968,.4819;-.0195,-.0648,1.6503; Gaussian 16 25-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C12H15BN3O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-3.0504,-1.1362,-.1864;-4.3449,-.7391,-.481;-4.6587,.6184,-.448;-3.6619,1.5376,-.1266;-2.3846,1.0805,.1556;-2.1034,-.2352,.1262;-5.6712,.9574,-.6762;-2.714,-2.1749,-.1885;-5.0932,-1.4914,-.7311;-3.861,2.609,-.0999;-1.5458,1.7446,.3806;.3442,-2.3393,1.4713;.6126,-1.0446,2.1771;.7778,-3.3059,1.7725;1.2752,-.9463,3.0509;-.6467,-.707,.4347;.0812,-.2587,-.573;1.182,.61,-1.4055;.5981,.8133,-2.3046;1.2162,1.7273,-.4496;2.1808,-.4613,-1.5762;.3354,2.5637,-.4036;2.44,-.9598,-2.6456;2.7134,-.8854,-.4243;2.2541,1.7158,.3782;2.182,2.605,1.4788;3.1214,2.484,2.03;2.0681,3.6457,1.1432;1.3273,2.3269,2.1134;3.5992,-1.9835,-.5164;3.9464,-2.1826,.5041;3.0837,-2.8677,-.9199;4.454,-1.7499,-1.1678;-.4566,-2.1968,.4819;-.0195,-.0648,1.6503; chk=21_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 1 12 12 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 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 14.0030740 0 0 0 0 0 2 1 1 1 1 1 0 0 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 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 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "21_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 830 A 830 1275 945 73 72 1575.0964749076 35 35 35 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 -0.0265593926 0.000000 1.385726 0.000000 2.394482 1.393666 0.000000 2.743540 2.403297 1.393565 0.000000 2.339639 2.749373 2.397798 1.385693 0.000000 1.344006 2.376363 2.754621 2.374009 1.345721 0.000000 3.389915 2.162234 1.091841 2.162386 3.392430 3.846461 0.000000 1.091818 2.192483 3.413439 3.832153 3.290029 2.057722 4.335225 0.000000 2.143771 1.090137 2.172592 3.404315 3.838919 3.354378 2.516739 2.534180 0.000000 3.832876 3.404305 2.172594 1.089997 2.140394 3.351068 2.517276 4.920258 4.327846 0.000000 3.299210 3.840159 3.412558 2.185899 1.093352 2.072565 4.330775 4.129339 4.928720 2.517564 0.000000 3.964726 5.325441 6.120534 5.799395 4.568608 3.496760 7.187843 3.483506 5.927478 6.681134 4.630337 0.000000 4.360328 5.633494 6.119124 5.499680 4.193508 3.498306 7.185777 4.235593 6.419790 6.208546 3.957985 1.498816 0.000000 4.816604 6.156986 7.062983 6.839382 5.644024 4.521113 8.109293 4.161360 6.635368 7.746575 5.730974 1.101377 2.303208 0.000000 5.406216 6.641026 7.064137 6.375059 5.087674 4.524878 8.109715 5.283658 7.426792 6.996244 4.725376 2.302648 1.100980 2.729433 0.000000 2.519541 3.810094 4.316513 3.800677 2.508650 1.561995 5.408338 2.610948 4.663266 4.648999 2.611851 2.172741 2.176176 3.251613 3.255032 0.000000 3.275169 4.453107 4.821992 4.175763 2.899051 2.293880 5.880443 3.410709 5.321568 4.897768 2.751309 2.928698 2.909134 3.907933 3.876957 1.321448 0.000000 4.738019 5.763832 5.918644 5.095036 3.921624 3.722113 6.900616 4.941191 6.651955 5.579607 3.452287 4.204308 3.987094 5.059371 4.721228 2.909427 1.630759 0.000000 4.647538 5.492702 5.578469 4.839069 3.875715 3.782388 6.478979 4.937354 6.338684 5.288598 3.560106 4.925533 4.851573 5.798501 5.677656 3.371155 2.101162 1.091142 0.000000 5.145196 6.083611 5.978612 4.892423 3.708146 3.899054 6.933946 5.544533 7.088555 5.164959 2.884056 4.581227 3.866181 5.519377 4.405111 3.190311 2.290771 1.470859 2.158378 0.000000 5.454621 6.622842 7.015492 6.343049 5.120469 4.615566 8.029722 5.368537 7.395016 6.936070 4.752100 4.023323 4.109327 4.612353 4.739708 3.478299 2.335747 1.474588 2.158691 2.643830 0.000000 5.019998 5.728908 5.359810 4.136196 3.148217 3.749971 6.223650 5.639091 6.783884 4.207619 2.196507 5.249201 4.444771 6.275568 5.013570 3.516304 2.838840 2.353180 2.597504 1.215417 3.732404 0.000000 6.018614 7.125288 7.596800 7.058037 5.940245 5.371235 8.564209 5.837589 7.790813 7.675885 5.688438 4.821233 5.158007 5.271290 5.814349 4.368027 3.217323 2.363194 2.579242 3.679809 1.208044 4.676634 0.000000 5.774222 7.060120 7.523971 6.826753 5.494620 4.891573 8.588430 5.583500 7.836119 7.452415 5.070061 3.364549 3.347511 3.798871 3.761465 3.472731 2.709879 2.354640 3.300855 3.011441 1.338085 4.189418 2.239351 0.000000 6.049038 7.093126 7.047991 5.940199 4.687330 4.780988 8.031026 6.335670 8.093189 6.198450 3.800000 4.613664 3.681017 5.416719 3.897132 3.779877 3.086226 2.356688 3.279404 1.327711 2.926540 2.238640 4.041879 2.760588 0.000000 6.644404 7.591126 7.379355 6.153689 4.992907 5.316134 8.308499 7.042621 8.636731 6.245780 3.980272 5.274807 4.033619 6.082553 3.988147 4.478945 4.101707 3.646849 4.475862 2.328503 4.328415 2.637194 5.457590 4.010848 1.416773 0.000000 7.490645 8.511154 8.375621 7.180487 5.983243 6.190086 9.325395 7.789681 9.534522 7.301028 5.004933 5.593659 4.332026 6.251603 4.027075 5.189004 4.851883 4.367641 5.286530 3.217296 4.750200 3.700009 5.846874 4.188425 2.017626 1.095846 0.000000 7.129757 7.936715 7.546287 6.236107 5.232801 5.787654 8.392456 7.649891 9.010371 6.146038 4.153966 6.236883 5.018504 7.098258 5.035214 5.178553 4.704996 4.061606 4.697976 2.634931 4.926961 2.562298 5.975279 4.837738 2.084307 1.099309 1.801417 0.000000 6.037122 6.950242 6.731452 5.525642 4.377768 4.720524 7.657420 6.472814 7.993357 5.647679 3.405307 4.811660 3.446986 5.669847 3.405186 3.989884 3.931259 3.918137 4.726717 2.634552 4.702725 2.715681 5.889724 4.322026 2.059942 1.100270 1.802856 1.796953 0.000000 6.711545 8.041123 8.658389 8.079252 6.756160 5.999102 9.727024 6.324643 8.708984 8.770329 6.416724 3.830498 4.129930 3.866324 4.382023 4.534491 3.918489 3.655087 4.475048 4.410625 2.334976 5.598353 2.631586 1.413836 4.036572 5.200337 5.164418 6.065121 5.536867 0.000000 7.108281 8.473533 9.099453 8.492614 7.130980 6.366737 10.185822 6.696346 9.149753 9.180368 6.752952 3.733097 3.899792 3.593218 3.892293 4.824794 4.449865 4.368876 5.298571 4.863261 3.226093 6.032401 3.699313 2.016131 4.251671 5.194643 4.978610 6.156691 5.457589 1.096141 0.000000 6.415934 7.740085 8.504162 8.095690 6.829908 5.910209 9.557182 5.884616 8.294092 8.882316 6.663128 3.674504 4.361366 3.571859 4.767531 4.518791 3.992809 3.993360 4.652458 4.982320 2.652713 6.108980 2.651916 2.076630 4.835438 6.042967 6.111013 6.907370 6.266572 1.100185 1.800337 0.000000 7.593117 8.883344 9.442819 8.818093 7.518511 6.853258 10.492345 7.247008 9.560610 9.448687 7.113753 4.919560 5.142122 4.957889 5.342931 5.447174 4.658130 4.041182 4.767522 4.805200 2.644690 6.012709 2.619956 2.080753 4.386319 5.579512 5.470608 6.335970 6.096071 1.099728 1.799962 1.785642 0.000000 2.880818 4.262716 5.142683 4.958839 3.816278 2.585753 6.203350 2.354886 4.844201 5.918062 4.090408 1.280925 2.311916 2.102269 3.341129 1.502634 2.271197 3.758375 4.235288 4.366340 3.768775 4.906480 4.438657 3.548283 4.761018 5.569030 6.091754 6.398921 5.129195 4.182369 4.403158 3.866429 5.199518 0.000000 3.702420 4.868952 5.137340 4.358054 3.023184 2.587418 6.196715 3.885101 5.783491 4.996949 2.686242 2.310268 1.279418 3.339920 2.101123 1.511098 2.234014 3.352173 4.098073 3.024642 3.925396 3.354619 5.030404 3.527884 3.155646 3.464711 4.062752 4.287532 2.783675 4.633666 4.639732 4.908348 5.549097 2.470166 0.000000 C12H15BN3O4(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 0 260.95709999999997 AuxInfo=1/0/N:3,2,4,12,13,1,5,16,34,35,6;26,30,18,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.4,9.2,10.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3C3C3NHHHHHC3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s12;s13;s6;s16;;s18;s18;s18;s20;s21;s21;s20;s25;s26;s26;s26;s24;s30;s30;s30;s12s16;s13s16;/rC:-2.9718,-1.3538,-.2276;-4.2762,-1.0606,-.5923;-4.679,.2725,-.6449;-3.7586,1.2722,-.3359;-2.467,.9173,.019;-2.0995,-.3762,.0715;-5.7011,.5303,-.9293;-2.5685,-2.3662,-.1607;-4.9626,-1.8736,-.8296;-4.0282,2.3276,-.3748;-1.6834,1.6473,.2394;.4224,-2.2383,1.6207;.5761,-.8939,2.265;.9052,-3.1568,1.9899;1.194,-.7063,3.1568;-.6291,-.7321,.4603;.1092,-.2882,-.5418;1.1845,.6087,-1.3777;.6265,.7256,-2.308;1.1058,1.7735,-.483;2.2574,-.4002,-1.452;.1712,2.5498,-.5158;2.5928,-.9345,-2.4822;2.7682,-.7275,-.2594;2.1071,1.8746,.3831;1.9313,2.8124,1.4304;2.8529,2.7836,2.0227;1.7637,3.8244,1.0349;1.071,2.5104,2.0462;3.7269,-1.7666,-.2582;4.0437,-1.8891,.784;3.2875,-2.7032,-.6325;4.5909,-1.5098,-.8883;-.3443,-2.2013,.5952;-.0963,.0126,1.6623; 0.5021491 0.2498300 0.2197712 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= 935 935 935 935 935 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -955.842188263976 -955.961920047796 -0.119731783819 -956.331413238730 -0.369493190934 -956.332480729646 -0.001067490916 -956.332530583747 -0.000049854101 -956.332560702855 -0.000030119108 -956.332561826197 -0.000001123341 -956.332562296769 -0.000000470573 -956.332562414383 -0.000000117614 -956.332562468079 -0.000000053696 -956.332562487375 -0.000000019296 -956.332562494064 -0.000000006690 -956.332562496561 -0.000000002497 -956.332562497313 -0.000000000752 -956.332562497707 -0.000000000395 -956.332562497846 -0.000000000138 -956.332562498 16 0.7620 9.517145518063e+02 -5.384916351232e+03 1.901799321413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571057744 LenY= 1570163774 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. 0.7620 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 C C C C C N H H H H H C C H H B H C H C C O O O O C H H H C H H H N N 13 13 13 13 13 14 1 1 1 1 1 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 0.00374 -0.00174 0.00231 -0.00246 0.00419 -0.00993 -0.00048 -0.00041 0.00022 0.00022 -0.00054 0.00508 0.00312 -0.00118 -0.00100 0.06610 0.00038 0.10271 -0.00912 -0.02648 -0.02719 0.00682 0.01079 -0.00261 0.00074 -0.00061 -0.00001 0.00051 0.00088 -0.00059 0.00007 0.00051 0.00025 0.00544 0.00065 4.20650 -1.95584 2.59156 -2.76240 4.70644 -3.20918 -2.14097 -1.84140 0.99272 0.96984 -2.42742 5.71222 3.51203 -5.25488 -4.46142 94.80741 1.70563 115.46489 -40.74371 -29.76321 -30.56500 -4.13727 -6.53917 1.58481 -0.44819 -0.68601 -0.05780 2.29177 3.94571 -0.66220 0.30494 2.26430 1.12750 1.75906 0.20913 1.50098 -0.69789 0.92473 -0.98569 1.67937 -1.14511 -0.76395 -0.65706 0.35423 0.34606 -0.86616 2.03826 1.25318 -1.87507 -1.59195 33.82964 0.60861 41.20074 -14.53837 -10.62025 -10.90635 -1.47628 -2.33334 0.56550 -0.15992 -0.24479 -0.02062 0.81776 1.40793 -0.23629 0.10881 0.80796 0.40232 0.62768 0.07462 1.40314 -0.65240 0.86445 -0.92144 1.56990 -1.07047 -0.71415 -0.61423 0.33114 0.32350 -0.80970 1.90539 1.17149 -1.75284 -1.48817 31.62435 0.56894 38.51494 -13.59064 -9.92794 -10.19539 -1.38004 -2.18123 0.52863 -0.14950 -0.22883 -0.01928 0.76445 1.31615 -0.22089 0.10172 0.75529 0.37609 0.58676 0.06976 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 -0.013852 0.008795 -0.012109 0.008924 -0.005229 0.018330 0.002732 0.000437 0.001160 0.002038 0.003029 0.055083 0.039644 -0.001611 -0.000651 -0.015822 0.010069 0.134025 -0.001078 -0.006195 -0.008037 -0.033944 -0.069888 0.031129 -0.017720 -0.001766 -0.000585 -0.001357 -0.001626 0.001979 0.001247 -0.000264 0.002052 0.000593 0.019701 -0.019085 0.007472 -0.019089 0.007220 -0.019110 0.022036 -0.002544 0.001733 -0.000237 -0.000905 0.000224 -0.042144 -0.035533 0.005477 -0.004844 -0.057680 -0.020143 -0.051727 -0.030876 0.012799 0.007633 0.067192 0.222664 -0.007097 -0.000734 -0.000877 -0.000335 0.001787 -0.000246 -0.001045 -0.000714 0.001265 -0.000934 0.020158 0.012247 0.032937 -0.016267 0.031198 -0.016144 0.024339 -0.040366 -0.000188 -0.002170 -0.000923 -0.001132 -0.003252 -0.012939 -0.004111 -0.003866 0.005495 0.073502 0.010074 -0.082297 0.031954 -0.006604 0.000405 -0.033249 -0.152776 -0.024032 0.018454 0.002643 0.000919 -0.000430 0.001872 -0.000934 -0.000534 -0.001001 -0.001118 -0.020751 -0.031948 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 0.001309 -0.000657 -0.000137 -0.000719 0.000764 0.000431 -0.001160 0.001432 -0.000272 -0.000470 -0.000683 0.017458 0.014883 -0.003403 0.002031 0.044853 0.047532 0.394367 0.010294 0.004285 -0.017652 0.142755 0.209072 0.027421 0.038534 0.001220 0.001107 0.000778 0.000472 -0.001471 -0.001428 -0.002360 -0.001931 -0.033365 -0.004368 -0.007934 0.006930 -0.013274 0.006888 -0.019748 0.024085 0.000636 -0.000497 0.000346 0.000247 -0.001963 -0.063152 -0.044773 -0.001191 0.002670 -0.105082 -0.064640 -0.372572 0.027211 -0.001514 -0.000486 -0.107477 -0.046349 -0.015859 -0.039494 0.000144 0.001352 0.000766 0.000280 0.001361 0.000889 0.000028 0.000604 0.050512 0.030266 -0.001293 0.001032 -0.001143 0.001052 -0.004911 0.001958 -0.000367 0.000561 -0.000193 0.000075 0.001752 -0.014138 -0.008268 -0.005404 0.001860 -0.067200 -0.045383 -0.294339 -0.018044 0.004753 0.003738 -0.153077 -0.073776 -0.016234 -0.044994 0.001685 0.001502 0.002262 0.002205 -0.001116 -0.001032 -0.000782 -0.000404 0.022944 0.004766 -0.2481 0.9686 -0.0137 0.9549 0.2469 0.1651 -0.1633 -0.0279 0.9862 -0.0194 -0.0149 0.0343 -2.604 -1.997 4.601 -0.929 -0.713 1.642 -0.868 -0.666 1.535 1 C 13 -0.2502 -0.0454 0.9671 0.1056 0.9917 0.0739 0.9624 -0.1206 0.2433 -0.0181 0.0075 0.0106 -2.43 1.004 1.426 -0.867 0.358 0.509 -0.811 0.335 0.476 2 C 13 0.1218 0.9911 0.0546 0.9548 -0.132 0.2665 -0.2713 -0.0197 0.9623 -0.0192 -0.0158 0.035 -2.572 -2.12 4.692 -0.918 -0.756 1.674 -0.858 -0.707 1.565 3 C 13 -0.249 -0.0475 0.9673 0.1086 0.9911 0.0766 0.9624 -0.1241 0.2417 -0.018 0.0072 0.0107 -2.411 0.969 1.442 -0.86 0.346 0.515 -0.804 0.323 0.481 4 C 13 0.227 0.9517 0.2066 0.8671 -0.2941 0.4021 -0.4435 -0.0878 0.892 -0.02 -0.0146 0.0346 -2.683 -1.966 4.648 -0.957 -0.701 1.659 -0.895 -0.656 1.551 5 C 13 -0.3365 -0.0239 0.9414 -0.2007 0.9785 -0.0469 0.9201 0.2047 0.334 -0.049 0.0219 0.0272 -1.891 0.843 1.048 -0.675 0.301 0.374 -0.631 0.281 0.35 6 N 14 0.1942 0.9768 0.0899 -0.2206 -0.0458 0.9743 0.9558 -0.209 0.2066 -0.0028 -3.0E-4 0.0031 -1.499 -0.168 1.667 -0.535 -0.06 0.595 -0.5 -0.056 0.556 7 H 1 0.2704 -0.2187 0.9376 0.8016 -0.4882 -0.3451 0.5332 0.8449 0.0433 -0.0024 -2.0E-4 0.0027 -1.304 -0.118 1.422 -0.465 -0.042 0.507 -0.435 -0.039 0.474 8 H 1 -0.1301 0.1975 0.9716 0.2233 0.9606 -0.1654 0.966 -0.1955 0.1691 -0.001 -3.0E-4 0.0013 -0.538 -0.142 0.68 -0.192 -0.051 0.243 -0.18 -0.047 0.227 9 H 1 -0.1303 -0.4294 0.8937 0.1045 0.8904 0.443 0.986 -0.1511 0.0711 -0.0012 -9.0E-4 0.0021 -0.643 -0.492 1.135 -0.229 -0.176 0.405 -0.214 -0.164 0.379 10 H 1 0.2161 -0.3224 0.9216 0.391 0.8935 0.2209 0.8947 -0.3126 -0.3191 -0.0043 4.0E-4 0.004 -2.308 0.191 2.117 -0.823 0.068 0.755 -0.77 0.064 0.706 11 H 1 0.4043 0.4321 0.8062 -0.3479 0.8878 -0.3014 0.8459 0.1586 -0.5092 -0.0522 -0.0442 0.0964 -7.003 -5.929 12.932 -2.499 -2.116 4.615 -2.336 -1.978 4.314 12 C 13 -0.2044 0.9784 -0.031 0.5056 0.1327 0.8525 0.8382 0.1586 -0.5218 -0.0384 -0.0319 0.0703 -5.15 -4.287 9.438 -1.838 -1.53 3.368 -1.718 -1.43 3.148 13 C 13 0.4166 0.4408 0.7951 0.8725 0.0519 -0.4859 -0.2554 0.8961 -0.363 -0.0075 -0.0012 0.0086 -3.994 -0.614 4.608 -1.425 -0.219 1.644 -1.332 -0.205 1.537 14 H 1 -0.3362 0.9387 -0.0756 0.8659 0.2766 -0.4167 0.3703 0.2056 0.9059 -0.0057 -0.0013 0.007 -3.053 -0.687 3.74 -1.089 -0.245 1.334 -1.018 -0.229 1.247 15 H 1 -0.4395 0.894 0.087 0.7319 0.3003 0.6117 -0.5207 -0.3325 0.7863 -0.0863 -0.0852 0.1715 -14.77 -14.593 29.364 -5.27 -5.207 10.478 -4.927 -4.868 9.795 16 B 11 0.7577 -0.5315 0.3787 0.1605 0.7143 0.6812 0.6325 0.4554 -0.6265 -0.0556 -0.0527 0.1083 -29.652 -28.141 57.793 -10.581 -10.042 20.622 -9.891 -9.387 19.278 17 H 1 -0.6791 0.7192 -0.1467 0.286 0.4433 0.8495 0.676 0.535 -0.5068 -0.3641 -0.3613 0.7254 -48.857 -48.487 97.344 -17.433 -17.301 34.735 -16.297 -16.174 32.471 18 C 13 -0.4255 0.8338 0.3517 0.7842 0.5337 -0.3164 0.4516 -0.1412 0.881 -0.0437 -0.0051 0.0488 -23.338 -2.695 26.033 -8.328 -0.962 9.289 -7.785 -0.899 8.684 19 H 1 0.6373 -0.2731 0.7206 0.7485 -0.0032 -0.6631 0.1834 0.962 0.2024 -0.0097 -0.0049 0.0146 -1.307 -0.654 1.961 -0.467 -0.233 0.7 -0.436 -0.218 0.654 20 C 13 0.8316 0.5493 -0.0822 0.1638 -0.101 0.9813 -0.5307 0.8295 0.174 -0.0196 -1.0E-4 0.0197 -2.637 -0.008 2.645 -0.941 -0.003 0.944 -0.88 -0.003 0.882 21 C 13 0.2565 0.446 0.8575 0.8302 -0.5559 0.0407 0.4948 0.7015 -0.5129 -0.145 -0.1348 0.2798 10.493 9.754 -20.247 3.744 3.48 -7.225 3.5 3.254 -6.754 22 O 17 0.8315 -0.3509 0.4307 -0.3157 0.3393 0.8861 0.4571 0.8727 -0.1713 -0.1821 -0.1645 0.3467 13.18 11.904 -25.084 4.703 4.248 -8.95 4.396 3.971 -8.367 23 O 17 -0.0174 0.5311 0.8471 -0.5433 0.7062 -0.4539 0.8393 0.4682 -0.2763 -0.0339 -0.0178 0.0516 2.452 1.285 -3.737 0.875 0.459 -1.333 0.818 0.429 -1.247 24 O 17 0.8259 -0.5519 0.1155 0.3049 0.6095 0.7318 -0.4742 -0.5692 0.6717 -0.049 -0.0355 0.0845 3.545 2.567 -6.112 1.265 0.916 -2.181 1.182 0.856 -2.039 25 O 17 0.7477 -0.6395 0.1789 0.6533 0.6603 -0.3704 0.1187 0.3939 0.9115 -0.0028 -6.0E-4 0.0034 -0.372 -0.083 0.455 -0.133 -0.029 0.162 -0.124 -0.028 0.152 26 C 13 0.7526 -0.6584 -0.0115 -0.4747 -0.5546 0.6835 0.4564 0.5089 0.7299 -0.0016 -0.0012 0.0028 -0.84 -0.661 1.5 -0.3 -0.236 0.535 -0.28 -0.22 0.5 27 H 1 -0.5052 -0.365 0.782 0.8351 -0.4352 0.3363 0.2176 0.823 0.5247 -0.002 -0.0015 0.0034 -1.057 -0.776 1.833 -0.377 -0.277 0.654 -0.353 -0.259 0.611 28 H 1 0.7323 -0.6103 0.3021 0.6738 0.585 -0.4514 0.0988 0.5341 0.8396 -0.0019 -0.0014 0.0033 -1.016 -0.749 1.765 -0.362 -0.267 0.63 -0.339 -0.25 0.589 29 H 1 0.0551 0.7563 0.6519 -0.5357 -0.5286 0.6585 0.8426 -0.3854 0.3761 -0.0021 -0.0011 0.0033 -0.284 -0.154 0.437 -0.101 -0.055 0.156 -0.095 -0.051 0.146 30 C 13 0.2377 0.8233 0.5155 -0.5626 -0.3159 0.764 0.7918 -0.4716 0.3881 -0.0018 -8.0E-4 0.0025 -0.946 -0.406 1.352 -0.337 -0.145 0.482 -0.315 -0.135 0.451 31 H 1 0.7204 0.5826 0.3763 -0.3957 -0.1003 0.9129 -0.5696 0.8066 -0.1583 -0.0022 -9.0E-4 0.0031 -1.151 -0.495 1.646 -0.411 -0.177 0.587 -0.384 -0.165 0.549 32 H 1 0.4175 0.8976 0.1415 -0.2123 -0.0551 0.9757 0.8835 -0.4374 0.1675 -0.0019 -0.0012 0.0031 -1.011 -0.654 1.666 -0.361 -0.234 0.594 -0.337 -0.218 0.556 33 H 1 -0.6118 -0.3734 0.6973 0.2674 0.7321 0.6266 0.7445 -0.5698 0.348 -0.0773 0.0276 0.0497 -2.983 1.065 1.918 -1.064 0.38 0.685 -0.995 0.355 0.64 34 N 14 PT8673S 2024-06-25T11:57:01.000 -19.28520 -19.28300 -19.22212 -19.22018 -14.52924 -14.39589 -14.39491 -10.40732 -10.40296 -10.37288 -10.36884 -10.35313 -10.34051 -10.33837 -10.32701 -10.32335 -10.31577 -10.31542 -10.31333 -6.84106 -1.20820 -1.20044 -1.12117 -1.11032 -1.10797 -1.03256 -0.95642 -0.93466 -0.91236 -0.88639 -0.81779 -0.78810 -0.78069 -0.77894 -0.74140 -0.68258 -0.67296 -0.64772 -0.63002 -0.61845 -0.61423 -0.61290 -0.59697 -0.58356 -0.57885 -0.57415 -0.56161 -0.56048 -0.55781 -0.54673 -0.53418 -0.52297 -0.49944 -0.49362 -0.48973 -0.48709 -0.47549 -0.46973 -0.46205 -0.45885 -0.44193 -0.42658 -0.42173 -0.40177 -0.38801 -0.38172 -0.37857 -0.37229 -0.35496 -0.34516 -0.33447 -0.32744 -0.26324 -0.01964 0.00979 0.02491 0.08041 0.10547 0.12490 0.12968 0.13794 0.14207 0.14418 0.15049 0.15443 0.16166 0.16674 0.16848 0.17054 0.17728 0.17900 0.18969 0.19420 0.20012 0.20470 0.21026 0.21206 0.22148 0.22937 0.23603 0.24592 0.24992 0.25969 0.26885 0.26974 0.27166 0.27858 0.28049 0.28384 0.29236 0.30187 0.30496 0.30946 0.31795 0.32029 0.32444 0.32863 0.33305 0.34035 0.34458 0.35632 0.35773 0.36719 0.37337 0.37854 0.38708 0.39189 0.39366 0.40196 0.40568 0.40773 0.41144 0.41610 0.42344 0.43141 0.43742 0.44082 0.45039 0.45138 0.45577 0.45810 0.46422 0.46757 0.47436 0.47815 0.48415 0.48663 0.49035 0.49571 0.50110 0.50320 0.50936 0.51464 0.51681 0.51980 0.52962 0.53332 0.53541 0.53752 0.54550 0.54821 0.55299 0.55509 0.56043 0.56897 0.57064 0.58393 0.58582 0.59074 0.59385 0.60186 0.60974 0.61311 0.61480 0.62120 0.63070 0.64079 0.64163 0.64873 0.65462 0.66052 0.67243 0.67691 0.68974 0.69083 0.69765 0.70221 0.71035 0.71351 0.72153 0.72397 0.72804 0.73394 0.73982 0.74595 0.75157 0.76719 0.77748 0.78511 0.78741 0.79670 0.80227 0.80884 0.81114 0.82614 0.83090 0.83741 0.84146 0.85428 0.85732 0.86738 0.88524 0.88616 0.88945 0.89799 0.90099 0.90578 0.91260 0.92368 0.93204 0.93672 0.94915 0.95271 0.95665 0.96452 0.96853 0.98022 0.98320 0.98822 1.00199 1.01444 1.02129 1.02663 1.03090 1.03581 1.04138 1.04261 1.04746 1.05970 1.07063 1.07721 1.07832 1.08382 1.09538 1.09835 1.10819 1.11343 1.12208 1.12775 1.12898 1.13844 1.14065 1.15021 1.15819 1.15920 1.16560 1.18052 1.18579 1.19365 1.19834 1.20433 1.21801 1.22438 1.23035 1.23619 1.24833 1.25101 1.25330 1.25836 1.26516 1.28185 1.28601 1.29599 1.30792 1.31170 1.31752 1.33324 1.33954 1.34751 1.34942 1.35446 1.36306 1.37073 1.37920 1.38901 1.39369 1.40190 1.40955 1.41621 1.42250 1.42617 1.43255 1.43830 1.44312 1.44890 1.45821 1.47092 1.47564 1.49107 1.49626 1.50083 1.50304 1.51051 1.51540 1.52137 1.52282 1.53486 1.54068 1.54141 1.55494 1.55962 1.56609 1.57037 1.57633 1.58316 1.58694 1.59954 1.60298 1.61814 1.62330 1.63731 1.64936 1.65348 1.66500 1.67091 1.67379 1.67795 1.68939 1.70048 1.70341 1.71570 1.71994 1.72365 1.72868 1.74049 1.74596 1.74831 1.76162 1.76474 1.78176 1.79804 1.80406 1.81261 1.82006 1.82373 1.83893 1.84417 1.85488 1.86653 1.87740 1.88867 1.89618 1.90834 1.91417 1.93154 1.93711 1.95063 1.95904 1.96892 1.98445 1.99448 2.00049 2.01158 2.01849 2.04019 2.04732 2.05518 2.06462 2.07024 2.07643 2.09470 2.10354 2.11725 2.12632 2.13707 2.14678 2.16633 2.17316 2.18057 2.20135 2.21263 2.23423 2.25197 2.26017 2.26872 2.27570 2.30677 2.30876 2.31190 2.31978 2.34409 2.35599 2.36687 2.37838 2.38457 2.39463 2.40294 2.41660 2.42164 2.44062 2.44563 2.44697 2.46072 2.47621 2.47865 2.48707 2.50048 2.50482 2.51250 2.51284 2.52615 2.53898 2.54695 2.56079 2.57800 2.59235 2.61892 2.62544 2.63266 2.64025 2.64345 2.65262 2.67169 2.67510 2.68403 2.69369 2.72013 2.72164 2.72526 2.74366 2.75507 2.76894 2.77837 2.78246 2.79233 2.80191 2.80480 2.82087 2.82669 2.83141 2.84690 2.85090 2.85711 2.86723 2.87183 2.87781 2.88468 2.89312 2.90171 2.90747 2.91593 2.91908 2.92403 2.94274 2.95433 2.95881 2.96147 2.96754 2.98815 2.98956 2.99553 3.00321 3.01419 3.02715 3.03391 3.03765 3.04398 3.04858 3.05866 3.06646 3.06996 3.07293 3.07775 3.08453 3.09226 3.09674 3.10427 3.11198 3.12139 3.12363 3.13190 3.13700 3.14344 3.14950 3.15704 3.16271 3.16904 3.17760 3.18457 3.19063 3.19785 3.20172 3.20744 3.22113 3.22769 3.23323 3.24297 3.24783 3.25498 3.25850 3.26397 3.27439 3.27809 3.29230 3.30021 3.30459 3.31114 3.31496 3.31976 3.32411 3.33252 3.33920 3.34436 3.35841 3.36267 3.36858 3.37606 3.37886 3.38059 3.39463 3.40442 3.41101 3.42155 3.42597 3.43223 3.43848 3.44238 3.44942 3.45144 3.46020 3.46824 3.47011 3.48600 3.49163 3.49491 3.50015 3.51031 3.51698 3.52534 3.52840 3.53487 3.54729 3.56175 3.56592 3.57129 3.57453 3.58958 3.59299 3.61094 3.61480 3.61561 3.63124 3.64273 3.64298 3.64952 3.65502 3.67500 3.68101 3.68828 3.69803 3.70459 3.71198 3.72229 3.73092 3.73878 3.74658 3.76083 3.76441 3.77120 3.78095 3.78848 3.79340 3.80348 3.82545 3.83438 3.84013 3.85102 3.85457 3.86715 3.87252 3.87616 3.87904 3.88999 3.89209 3.89720 3.90966 3.91128 3.92342 3.93354 3.94555 3.94878 3.95240 3.97265 3.98281 3.98675 3.99837 4.00635 4.01912 4.02542 4.03342 4.04307 4.04445 4.05168 4.06002 4.07887 4.08712 4.10161 4.10244 4.11146 4.11783 4.12502 4.13866 4.14861 4.15925 4.17187 4.17591 4.18725 4.19277 4.19455 4.20684 4.21756 4.23244 4.23598 4.24058 4.25636 4.26792 4.27402 4.28556 4.29913 4.30324 4.30969 4.31928 4.32452 4.34070 4.34300 4.34583 4.35571 4.37523 4.38311 4.39888 4.41734 4.41972 4.42304 4.43763 4.45443 4.48636 4.49578 4.49631 4.50658 4.52069 4.52924 4.53478 4.55627 4.57785 4.59997 4.60751 4.61386 4.62265 4.62965 4.63699 4.64645 4.64844 4.65811 4.66733 4.67433 4.68328 4.69336 4.69589 4.73646 4.74095 4.75328 4.77069 4.77197 4.77587 4.78719 4.80092 4.82217 4.82668 4.84800 4.86101 4.90065 4.91257 4.94116 4.94983 4.96498 4.97401 4.98753 5.00202 5.00565 5.02305 5.03451 5.04294 5.06080 5.06298 5.07163 5.07940 5.08387 5.09815 5.10681 5.12241 5.13393 5.14168 5.16083 5.17900 5.18091 5.18281 5.21073 5.21611 5.21890 5.23192 5.23576 5.24264 5.25675 5.26148 5.27856 5.28157 5.29692 5.30273 5.30935 5.31340 5.32360 5.32464 5.32994 5.34610 5.34808 5.35826 5.36141 5.37425 5.38081 5.39055 5.39508 5.40872 5.42376 5.45120 5.45279 5.46439 5.47733 5.48583 5.51011 5.51978 5.53312 5.54165 5.55269 5.56800 5.57371 5.59509 5.60535 5.61630 5.61905 5.62911 5.63258 5.64789 5.68291 5.68677 5.70654 5.71384 5.71600 5.73109 5.73741 5.77238 5.78179 5.78499 5.82082 5.83487 5.85488 5.90190 5.94741 5.94897 6.04069 6.05683 6.08041 6.09757 6.11124 6.18074 6.19796 6.22037 6.24205 6.25401 6.28219 6.30473 6.32245 6.36833 6.40338 6.45297 6.48673 6.49891 6.56407 6.57635 6.59681 6.66989 6.73050 6.80922 6.83873 6.85711 6.86900 6.89282 6.92137 6.98076 7.02216 7.06477 7.08218 7.12774 7.17966 7.20072 7.27911 7.31729 7.51957 7.53732 7.57754 7.61347 16.10700 23.03304 23.19588 23.20212 23.23217 23.38924 23.41641 23.45040 23.48376 23.63124 23.71870 23.75224 23.86327 32.49039 32.59412 33.02289 44.08008 44.14184 44.38024 44.46554 -19.28473 -19.28274 -19.22059 -19.21826 -14.52976 -14.39644 -14.39530 -10.40780 -10.40358 -10.37249 -10.36845 -10.35276 -10.34071 -10.33858 -10.32703 -10.32336 -10.31449 -10.31267 -10.30780 -6.83821 -1.20667 -1.19924 -1.12118 -1.10741 -1.10486 -1.03135 -0.95612 -0.93478 -0.91187 -0.87195 -0.81728 -0.78142 -0.77988 -0.77648 -0.73755 -0.68150 -0.66947 -0.64597 -0.62887 -0.61582 -0.61320 -0.60894 -0.59476 -0.57821 -0.57635 -0.57248 -0.56054 -0.55843 -0.55662 -0.54547 -0.53104 -0.51609 -0.49728 -0.48994 -0.48717 -0.48234 -0.46994 -0.46682 -0.45753 -0.45594 -0.44058 -0.42418 -0.41999 -0.38733 -0.38343 -0.37524 -0.37236 -0.36460 -0.35528 -0.34099 -0.33236 -0.32727 -0.04691 -0.01088 0.01117 0.03632 0.09100 0.10573 0.12557 0.13271 0.13813 0.14330 0.14718 0.15410 0.15659 0.16650 0.16808 0.16980 0.17627 0.17925 0.17986 0.19075 0.19450 0.20057 0.20509 0.21085 0.21448 0.22185 0.23023 0.23708 0.24663 0.25193 0.26018 0.26931 0.26980 0.27194 0.27912 0.28152 0.28460 0.29319 0.30320 0.30567 0.31047 0.31892 0.32117 0.32640 0.32951 0.33626 0.34222 0.34640 0.35904 0.35967 0.37290 0.37391 0.38149 0.38797 0.39383 0.39493 0.40469 0.40724 0.40825 0.41286 0.41752 0.42392 0.43346 0.43783 0.44189 0.45075 0.45220 0.45701 0.45911 0.46492 0.46848 0.47669 0.47849 0.48623 0.48754 0.49228 0.49670 0.50198 0.50509 0.50980 0.51655 0.51771 0.52032 0.53070 0.53421 0.53605 0.53806 0.54713 0.54952 0.55399 0.55661 0.56227 0.57020 0.57189 0.58564 0.58717 0.59162 0.59540 0.60310 0.61004 0.61499 0.61632 0.62252 0.63444 0.64153 0.64388 0.64982 0.65525 0.66196 0.67342 0.67794 0.69090 0.69269 0.69878 0.70289 0.71154 0.71519 0.72196 0.72519 0.72937 0.73572 0.74059 0.74773 0.75218 0.76827 0.77788 0.78607 0.78833 0.79722 0.80396 0.80957 0.81242 0.82742 0.83151 0.83847 0.84249 0.85606 0.85819 0.86995 0.88649 0.88736 0.89038 0.89906 0.90193 0.90645 0.91365 0.92438 0.93396 0.93767 0.94991 0.95361 0.95795 0.96600 0.97016 0.98077 0.98515 0.99062 1.00289 1.01523 1.02155 1.02758 1.03180 1.03652 1.04210 1.04387 1.04879 1.06008 1.07160 1.07824 1.08027 1.08525 1.09652 1.09901 1.10847 1.11435 1.12325 1.12847 1.12964 1.13994 1.14156 1.15090 1.15996 1.16052 1.16859 1.18185 1.18647 1.19539 1.20060 1.20499 1.21926 1.22573 1.23141 1.23732 1.24975 1.25223 1.25408 1.25936 1.26608 1.28305 1.28650 1.29772 1.30922 1.31406 1.31835 1.33537 1.34179 1.34922 1.35079 1.35539 1.36502 1.37257 1.38049 1.39054 1.39534 1.40267 1.41099 1.41724 1.42378 1.42734 1.43547 1.44019 1.44415 1.45036 1.46052 1.47234 1.47781 1.49410 1.49752 1.50423 1.50573 1.51221 1.51678 1.52243 1.52451 1.53576 1.54185 1.54401 1.55662 1.56059 1.56894 1.57199 1.57805 1.58385 1.58837 1.60121 1.60454 1.61867 1.62522 1.64034 1.65019 1.65460 1.66620 1.67200 1.67470 1.68019 1.69067 1.70187 1.70442 1.71702 1.72149 1.72594 1.72999 1.74200 1.74684 1.74979 1.76292 1.76654 1.78350 1.79950 1.80550 1.81426 1.82205 1.82557 1.84026 1.84733 1.85600 1.86880 1.87962 1.88987 1.89803 1.91047 1.91653 1.93346 1.93833 1.95449 1.96082 1.97367 1.98578 1.99603 2.00270 2.01280 2.02107 2.04209 2.05032 2.05685 2.06808 2.07215 2.07958 2.09735 2.10593 2.11921 2.13032 2.13921 2.14959 2.17006 2.17610 2.18418 2.20518 2.21586 2.23919 2.25746 2.26387 2.27210 2.27807 2.30880 2.31233 2.31404 2.32507 2.34594 2.35869 2.36897 2.37956 2.38591 2.39638 2.40513 2.41894 2.42277 2.44229 2.44777 2.44990 2.46296 2.47802 2.48040 2.48892 2.50207 2.50618 2.51437 2.51553 2.52901 2.54197 2.54906 2.56574 2.58148 2.59513 2.62253 2.62809 2.63398 2.64149 2.64771 2.65608 2.67385 2.67588 2.68751 2.69844 2.72203 2.72476 2.72794 2.74440 2.75736 2.77102 2.78012 2.78586 2.79528 2.80413 2.80753 2.82320 2.82793 2.83295 2.84755 2.85215 2.85859 2.86882 2.87259 2.87965 2.88697 2.89409 2.90278 2.90957 2.91762 2.92218 2.92677 2.94532 2.95590 2.95998 2.96352 2.96882 2.99061 2.99358 2.99899 3.00456 3.01662 3.02915 3.03527 3.03988 3.04597 3.05043 3.05981 3.06873 3.07216 3.07409 3.07893 3.08566 3.09378 3.09768 3.10644 3.11494 3.12487 3.12511 3.13362 3.13913 3.14475 3.15086 3.15820 3.16385 3.17143 3.17887 3.18673 3.19238 3.19911 3.20456 3.20972 3.22301 3.22914 3.23459 3.24443 3.24931 3.25665 3.26044 3.26558 3.27590 3.27971 3.29505 3.30185 3.30690 3.31346 3.31775 3.32201 3.32548 3.33396 3.34154 3.34778 3.35925 3.36481 3.37043 3.37895 3.37991 3.38214 3.39669 3.40630 3.41335 3.42362 3.42764 3.43358 3.44036 3.44620 3.45167 3.45496 3.46210 3.46961 3.47358 3.48713 3.49392 3.49670 3.50216 3.51345 3.51811 3.52726 3.52998 3.53634 3.55182 3.56360 3.56693 3.57296 3.57611 3.59124 3.59459 3.61308 3.61625 3.61880 3.63365 3.64371 3.64524 3.65164 3.65665 3.67743 3.68730 3.69102 3.70070 3.70627 3.71672 3.72318 3.73269 3.74009 3.74798 3.76246 3.76519 3.77241 3.78170 3.79022 3.79537 3.80500 3.82656 3.83573 3.84091 3.85169 3.85621 3.86801 3.87355 3.87701 3.88026 3.89200 3.89350 3.89780 3.91184 3.91249 3.92427 3.93540 3.94759 3.94994 3.95387 3.97450 3.98481 3.98750 3.99975 4.00743 4.02117 4.02733 4.03665 4.04470 4.04564 4.05214 4.06126 4.08024 4.08867 4.10193 4.10364 4.11311 4.11827 4.12689 4.13943 4.14944 4.15992 4.17235 4.17744 4.18817 4.19492 4.19518 4.20779 4.21804 4.23398 4.23720 4.24302 4.25749 4.27016 4.27529 4.28648 4.30237 4.30387 4.31028 4.32019 4.32574 4.34112 4.34473 4.34667 4.35658 4.37656 4.38458 4.39895 4.41839 4.42183 4.42482 4.43827 4.45666 4.48775 4.49668 4.49778 4.50722 4.52195 4.52975 4.53661 4.55769 4.57832 4.60136 4.60793 4.61563 4.62303 4.63091 4.63776 4.64708 4.64982 4.65846 4.66802 4.67510 4.68380 4.69416 4.69765 4.73742 4.74144 4.75421 4.77093 4.77240 4.77622 4.78842 4.80311 4.82390 4.82723 4.84968 4.86395 4.90280 4.91398 4.94313 4.95081 4.96604 4.97562 4.98782 5.00518 5.00834 5.02423 5.03549 5.04509 5.06059 5.06357 5.07320 5.07995 5.08759 5.09892 5.10758 5.12243 5.13416 5.14297 5.16321 5.17897 5.18228 5.18347 5.21126 5.21763 5.21986 5.23196 5.23816 5.24339 5.25747 5.26138 5.27870 5.28258 5.29837 5.30464 5.31034 5.31515 5.32537 5.32570 5.33075 5.34698 5.34905 5.36004 5.36265 5.37490 5.38171 5.39149 5.39528 5.40989 5.42499 5.45249 5.45428 5.46512 5.47985 5.48824 5.51076 5.52045 5.53400 5.54678 5.55449 5.56876 5.57527 5.59715 5.60817 5.61829 5.62109 5.62975 5.63335 5.65046 5.68388 5.68768 5.70755 5.71562 5.71744 5.73213 5.73806 5.77440 5.78297 5.78557 5.82319 5.83545 5.85571 5.90216 5.94900 5.95057 6.04152 6.05688 6.08171 6.09854 6.11152 6.18235 6.19934 6.22049 6.24214 6.25541 6.28229 6.30561 6.32555 6.37201 6.40548 6.45524 6.49245 6.49955 6.56728 6.57822 6.59895 6.67583 6.73543 6.80931 6.84022 6.85909 6.87069 6.89467 6.92555 6.98444 7.02365 7.06658 7.08400 7.12927 7.18153 7.20283 7.28067 7.31871 7.52014 7.53810 7.57819 7.61420 16.11157 23.03313 23.19571 23.21340 23.23359 23.38968 23.41689 23.45154 23.48433 23.63099 23.71862 23.75212 23.86353 32.48980 32.59365 33.02233 44.08182 44.14320 44.38054 44.46603 2-A. -5.5303 -0.0443 2.1857 5.9468 -82.2615 -115.5000 -121.9004 -0.2161 15.9572 -2.6883 24.2925 -8.9460 -15.3464 -0.2161 15.9572 -2.6883 -96.1072 12.2215 27.6156 10.4646 -3.2548 -3.9268 2.3631 10.8808 17.2901 -10.2674 -3548.0133 -1772.4251 -1107.7693 -44.6989 190.9881 1.2198 36.8484 87.9002 -35.7866 -872.3363 -963.5391 -459.3289 -3.3896 44.1119 34.7225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-956.3325625 S2=0.761963 S2-1=0. S2A=0.750112 RMSD=8.557e-09 Dipole=-2.1377472,0.0782273,0.947521 Quadrupole=18.7737065,-6.2392822,-12.5344243,-2.4966697,10.4332503,-2.3969709 PG=C01 [X(C12H15B1N3O4)] 0 -3.0504272799 -1.1362131264 -0.1863622287 0 -4.3449408529 -0.7391244752 -0.48096492 0 -4.6586954688 0.6183650587 -0.4480390398 0 -3.6618966769 1.5376503411 -0.1265885533 0 -2.3846076273 1.0804575244 0.1556413724 0 -2.1033880753 -0.2352221716 0.1261805963 0 -5.6711795719 0.9574152901 -0.6761558867 0 -2.7139953405 -2.1749025078 -0.1884893555 0 -5.0931827542 -1.4914366704 -0.7310837631 0 -3.8609604319 2.6089823024 -0.0998625557 0 -1.54575585 1.7446348902 0.380618755 0 0.3442355204 -2.3392709855 1.471337012 0 0.6126366465 -1.0445560253 2.1771150234 0 0.7777641653 -3.3059179299 1.7724642955 0 1.2752419949 -0.9462571372 3.0508708142 0 -0.6466543969 -0.706988671 0.4347100979 0 0.0812172507 -0.2586860591 -0.572986848 0 1.1819814279 0.6099801477 -1.4055202566 0 0.5981463032 0.8132598492 -2.3046331692 0 1.2161637122 1.7273418002 -0.4496119637 0 2.1808039535 -0.4612992862 -1.5761810426 0 0.3354391777 2.5636676117 -0.4035580979 0 2.439995108 -0.9598230485 -2.6456033932 0 2.7134365586 -0.8853787795 -0.4242567572 0 2.2541332289 1.7157602563 0.3782174921 0 2.1820211198 2.6050265917 1.4787855898 0 3.121375347 2.4840467177 2.0300166919 0 2.0681054576 3.6456534032 1.1432274542 0 1.3273152043 2.3269254062 2.1133961101 0 3.5992403812 -1.9834663361 -0.5163902623 0 3.946436291 -2.1825701843 0.5040696216 0 3.0837478885 -2.867710968 -0.9198564928 0 4.4539520827 -1.7498580121 -1.167770555 0 -0.4566429864 -2.196814526 0.4818584792 0 -0.0194755069 -0.0648442907 1.6503227354