Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 51 52 266 (5D, 7F) def2SVP 78 78 C1[X(C8H14BN4O)] C1[X(C8H14BN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 178.9228 0 2 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:1.4405,-.1191,-.2297;2.4772,-.5016,-.9933;3.5913,-.7631,-.2139;3.2119,-.5387,1.0743;1.8936,-.1529,1.0211;2.4347,-.558,-2.0023;4.5411,-1.0828,-.631;3.7719,-.628,1.9997;1.1693,.1421,1.7064;-.9856,-.8172,-1.2231;-1.8812,-.3508,-1.6723;-.4027,-1.2143,-2.0754;-1.3619,-1.9607,-.3462;-.5797,-2.6369,.0182;-2.3206,-1.8051,.6234;-3.5054,-1.1545,.2508;-3.3537,-.072,.0866;-3.9335,-1.5902,-.6694;-4.221,-1.2861,1.0738;-.1244,.3832,-.4633;-1.0882,2.5722,-.4269;-.875,2.1424,1.0271;-.1346,1.7502,-1.1482;-.3161,1.7417,-2.147;-.5828,.7108,.9836;-1.3626,.1423,1.2974;-.929,2.763,1.8971;-1.7711,3.2988,-.8149; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=86_OMe_p.log chk=86_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 2 1 2 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 23 25 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 23 25 22 23 28 25 27 24 26 1.3432 1.3307 1.6601 1.3846 1.0114 1.3615 1.0856 1.3747 1.0853 1.0398 1.1052 1.1063 1.4894 1.6613 1.0963 1.3724 1.4021 1.1054 1.1045 1.0985 1.5289 1.5528 1.5311 1.4511 1.07 1.4617 1.07 1.0151 1.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 23 22 22 23 21 21 25 20 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 23 25 23 25 25 23 28 28 25 27 27 21 24 24 22 26 26 105.3258 137.2016 117.4467 110.7796 123.4036 125.7943 106.1005 122.9075 130.9918 106.0709 130.4997 123.4289 111.7192 112.0293 136.2282 105.3828 111.0098 107.519 108.1312 109.7898 114.6164 119.2739 120.3571 109.4849 117.0769 112.2039 111.4639 107.2055 108.4102 108.5416 108.9294 109.5346 109.8657 102.1791 115.9593 115.1876 103.111 102.8001 128.5999 128.5999 105.9347 127.0327 127.0327 106.7494 115.7484 112.1072 107.0594 113.3786 112.6971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 10 10 25 25 1 1 10 10 23 23 23 23 28 28 22 22 28 28 21 21 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 25 3 6 3 6 4 9 4 9 10 23 25 10 23 25 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 23 25 1 23 25 1 23 25 16 16 17 18 19 21 24 21 24 21 24 22 26 22 26 22 26 25 27 25 27 20 24 20 24 20 26 20 26 -0.6343 -178.996 177.3611 -1.0006 0.6209 179.1549 -177.8445 0.6895 60.9352 -67.5309 -176.48 -121.2434 110.2905 1.3414 0.4178 -179.7316 178.7316 -1.4177 -0.0289 179.7158 -179.8628 -0.1181 -0.3744 -178.4099 179.8581 1.8227 168.6139 -50.8994 53.478 -166.0353 -69.3357 71.151 -160.6891 -35.6756 84.8398 -46.5337 78.4797 -161.0049 75.3807 -159.6059 -39.0905 46.4591 -169.6071 -71.4872 50.3171 169.4383 -133.7727 100.6717 101.3836 -24.172 -25.4435 -150.9991 116.6201 -118.464 -124.7259 0.1901 2.5901 127.5061 -35.6601 144.3399 144.3399 -35.6601 37.4649 165.1932 -142.5351 -14.8068 19.7624 -105.5655 -160.2376 74.4345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 280 A 266 A 448 280 898.7198532795 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 15 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00373 0.00669 0.00803 0.01173 0.01297 0.01421 0.01545 0.01564 0.01872 0.01971 0.02133 0.02204 0.02247 0.02315 0.02468 0.03314 0.03632 0.03778 0.04472 0.04906 0.05393 0.06233 0.08651 0.09294 0.09728 0.10116 0.10607 0.10722 0.11675 0.13065 0.14642 0.15380 0.15593 0.15879 0.15998 0.16000 0.16005 0.16026 0.16043 0.16227 0.17478 0.19240 0.20834 0.21318 0.22018 0.22237 0.22778 0.23623 0.25130 0.26004 0.27298 0.29488 0.33017 0.33111 0.33182 0.33203 0.33840 0.33955 0.34134 0.34684 0.35331 0.35358 0.37175 0.37273 0.38236 0.40159 0.43079 0.45195 0.45225 0.45737 0.45812 0.46860 0.49950 0.51978 0.54377 0.54972 0.57286 -4.09181547e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.53804 2.51477 3.14656 2.61567 1.91181 2.57220 2.05146 2.59812 2.05096 1.95370 2.08759 2.09100 2.81594 3.12988 2.07217 2.59004 2.65370 2.08753 2.08714 2.07578 2.89972 2.94544 2.54005 2.65103 2.06313 2.68082 2.06153 1.91518 1.92130 1.83692 2.38224 2.06235 1.93484 2.15175 2.19656 1.85142 2.14561 2.28616 1.85106 2.27865 2.15347 1.95051 1.98424 2.34844 1.84123 1.94082 1.87990 1.88819 1.92555 1.98313 2.08109 2.09893 1.91113 2.04255 1.95851 1.94227 1.86877 1.89613 1.89684 1.89999 1.91471 1.91088 1.79222 2.01871 2.03925 1.77028 1.95907 2.20379 2.11735 1.94515 2.21274 2.12007 1.86933 2.09357 2.01174 1.85165 2.03714 2.00523 -0.00615 -3.13919 3.06882 -0.06423 0.00479 -3.13622 -3.08479 0.05738 0.89943 -1.33337 3.07944 -2.31509 1.73530 -0.13508 0.00525 -3.13811 3.13802 -0.00534 -0.00213 3.13967 3.14143 0.00004 -0.00165 3.13920 3.13976 -0.00258 2.90542 -0.92898 0.89121 -2.94320 -1.25331 1.19547 -2.83339 -0.66194 1.42042 -0.83206 1.33939 -2.86143 1.29180 -2.81994 -0.73758 0.78677 -2.98743 -1.22388 0.90506 2.97945 -2.09460 1.85256 2.01515 -0.32088 -0.20944 -2.54546 2.18991 -1.83364 -1.99743 0.26220 0.21375 2.47339 0.01073 3.04300 -3.04831 -0.01604 0.13693 2.51567 -3.08256 -0.70382 -0.15048 -2.42851 3.09376 0.81572 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00002 -0.00001 0.00002 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00004 0.00000 -0.00003 -0.00005 0.00001 -0.00007 0.00002 -0.00001 -0.00000 0.00001 -0.00006 0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00011 0.00002 0.00003 0.00006 -0.00002 0.00000 0.00004 0.00008 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00006 0.00002 -0.00012 -0.00005 0.00005 0.00003 0.00005 -0.00008 0.00002 -0.00001 0.00002 -0.00000 -0.00004 0.00009 -0.00000 -0.00002 -0.00002 0.00002 0.00005 0.00006 0.00002 0.00003 -0.00004 -0.00018 -0.00001 -0.00016 0.00012 0.00012 0.00014 0.00009 0.00009 0.00010 -0.00004 -0.00005 -0.00005 -0.00006 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00020 0.00005 0.00024 -0.00005 0.00001 -0.00005 -0.00000 -0.00015 -0.00010 -0.00013 -0.00009 -0.00005 -0.00017 -0.00014 -0.00010 -0.00009 -0.00005 -0.00001 -0.00029 -0.00026 -0.00016 -0.00016 -0.00016 0.00014 0.00011 0.00007 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00003 0.00010 0.00020 0.00026 -0.00003 0.00004 -0.00020 -0.00012 -0.00001 0.00001 -0.00007 -0.00005 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00006 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00006 -0.00001 -0.00003 -0.00004 -0.00002 0.00003 -0.00006 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00007 -0.00000 0.00002 0.00008 -0.00001 -0.00003 -0.00008 0.00008 0.00001 0.00003 -0.00004 0.00002 0.00006 -0.00008 -0.00001 0.00001 0.00013 -0.00002 0.00008 0.00014 -0.00010 -0.00004 -0.00008 -0.00007 0.00006 0.00007 0.00020 0.00015 0.00017 0.00001 -0.00005 -0.00003 -0.00005 -0.00004 -0.00011 -0.00010 0.00000 -0.00004 -0.00001 -0.00005 0.00005 0.00004 0.00009 0.00008 0.00009 -0.00000 0.00008 -0.00001 0.00016 0.00006 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00008 -0.00006 0.00035 0.00027 -0.00001 -0.00000 -0.00003 -0.00004 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00011 -0.00006 0.00004 0.00002 0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00002 -0.00005 -0.00002 -0.00020 -0.00000 -0.00018 0.00001 -0.00001 -0.00006 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00008 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00005 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00009 0.00003 0.00004 0.00000 -0.00003 -0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00011 0.00001 0.00013 0.00020 -0.00008 -0.00001 -0.00012 -0.00025 0.00005 -0.00008 0.00032 0.00027 0.00030 0.00009 0.00004 0.00008 -0.00009 -0.00009 -0.00016 -0.00016 0.00002 -0.00007 0.00002 -0.00007 0.00006 0.00024 0.00014 0.00031 0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00017 -0.00013 -0.00006 -0.00019 -0.00015 -0.00009 -0.00017 -0.00013 -0.00007 0.00006 0.00002 -0.00017 -0.00016 -0.00018 0.00010 0.00010 0.00007 0.00007 -0.00000 0.00000 0.00000 0.00010 -0.00005 0.00005 0.00002 0.00011 0.00004 0.00009 0.00020 0.00025 -0.00002 -0.00002 -0.00018 -0.00017 -0.00004 -0.00019 -0.00008 -0.00023 2.53804 2.51476 3.14650 2.61566 1.91181 2.57221 2.05146 2.59813 2.05096 1.95370 2.08759 2.09099 2.81595 3.12988 2.07217 2.59004 2.65369 2.08752 2.08714 2.07578 2.89969 2.94543 2.54007 2.65104 2.06313 2.68079 2.06153 1.91518 1.92129 1.83695 2.38216 2.06240 1.93482 2.15175 2.19658 1.85143 2.14561 2.28614 1.85106 2.27865 2.15347 1.95049 1.98423 2.34846 1.84124 1.94084 1.87984 1.88819 1.92556 1.98315 2.08106 2.09896 1.91111 2.04259 1.95852 1.94227 1.86877 1.89613 1.89685 1.89997 1.91471 1.91090 1.79213 2.01875 2.03928 1.77029 1.95903 2.20379 2.11737 1.94517 2.21271 2.12008 1.86934 2.09357 2.01172 1.85164 2.03726 2.00523 -0.00602 -3.13899 3.06874 -0.06424 0.00467 -3.13648 -3.08474 0.05730 0.89975 -1.33310 3.07974 -2.31499 1.73534 -0.13501 0.00516 -3.13820 3.13786 -0.00550 -0.00211 3.13960 3.14145 -0.00002 -0.00159 3.13943 3.13989 -0.00227 2.90547 -0.92898 0.89124 -2.94322 -1.25330 1.19543 -2.83355 -0.66206 1.42036 -0.83225 1.33924 -2.86153 1.29163 -2.82007 -0.73765 0.78683 -2.98741 -1.22406 0.90489 2.97927 -2.09450 1.85266 2.01522 -0.32080 -0.20944 -2.54546 2.18991 -1.83354 -1.99748 0.26225 0.21377 2.47350 0.01077 3.04309 -3.04810 -0.01579 0.13691 2.51565 -3.08274 -0.70400 -0.15052 -2.42870 3.09368 0.81549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000843 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.836034e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 23 25 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 23 25 22 23 28 25 27 24 26 1.3431 1.3308 1.6651 1.3842 1.0117 1.3612 1.0856 1.3749 1.0853 1.0339 1.1047 1.1065 1.4901 1.6563 1.0965 1.3706 1.4043 1.1047 1.1045 1.0985 1.5345 1.5587 1.3441 1.4029 1.0918 1.4186 1.0909 1.0135 1.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 23 22 22 23 21 21 25 20 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 23 25 23 25 25 23 28 28 25 27 27 21 24 24 22 26 26 105.2479 136.4924 118.1639 110.8584 123.2861 125.8534 106.0785 122.9341 130.9872 106.058 130.5571 123.3849 111.756 113.6885 134.5555 105.495 111.2008 107.7101 108.1853 110.326 113.6251 119.2379 120.2599 109.4999 117.0294 112.2143 111.2836 107.0725 108.6405 108.6812 108.8616 109.7048 109.4856 102.6867 115.6638 116.8404 101.4298 112.2463 126.2678 121.3153 111.4491 126.7804 121.471 107.1046 119.9526 115.264 106.0917 116.7198 114.8911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 10 10 25 25 1 1 10 10 23 23 23 23 28 28 22 22 28 28 21 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 3 6 3 6 4 9 4 9 10 23 25 10 23 25 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 23 25 1 23 25 1 23 25 16 16 17 18 19 21 24 21 24 21 24 22 26 22 26 22 26 25 27 25 27 20 24 20 24 20 26 20 -0.3522 -179.8623 175.8302 -3.6798 0.2742 -179.6924 -176.7454 3.2879 51.5338 -76.3965 176.4387 -132.6447 99.4251 -7.7397 0.3008 -179.8006 179.7955 -0.3059 -0.122 179.8898 179.9907 0.0026 -0.0944 179.8627 179.8948 -0.1481 166.4686 -53.2268 51.0623 -168.6331 -71.8094 68.4952 -162.3412 -37.9263 81.384 -47.6733 76.7416 -163.9481 74.0144 -161.5707 -42.2604 45.0786 -171.1669 -70.1234 51.8559 170.7099 -120.0118 106.1438 115.4596 -18.3848 -11.9999 -145.8443 125.4725 -105.0599 -114.4444 15.0232 12.2472 141.7148 0.615 174.3509 -174.6551 -0.9192 7.8455 144.1371 -176.6177 -40.3261 -8.6219 -139.1436 177.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0208140884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:1.4405,-.1191,-.2297;2.4772,-.5016,-.9933;3.5913,-.7631,-.2139;3.2119,-.5388,1.0743;1.8936,-.1529,1.0211;2.4347,-.558,-2.0023;4.5411,-1.0828,-.6311;3.7718,-.628,1.9997;1.1693,.1421,1.7064;-.9856,-.8172,-1.2231;-1.8812,-.3508,-1.6723;-.4027,-1.2143,-2.0754;-1.3619,-1.9607,-.3462;-.5797,-2.6369,.0182;-2.3206,-1.8051,.6234;-3.5054,-1.1545,.2508;-3.3537,-.072,.0866;-3.9335,-1.5902,-.6694;-4.221,-1.2861,1.0738;-.1244,.3832,-.4634;-1.0882,2.5723,-.4269;-.875,2.1424,1.0271;-.1346,1.7502,-1.1482;-.3161,1.7417,-2.147;-.5828,.7108,.9836;-1.3626,.1423,1.2974;-.929,2.763,1.8971;-1.7711,3.2988,-.8149; 0.000000 1.343216 0.000000 2.245174 1.384555 0.000000 2.239293 2.194579 1.361488 0.000000 1.330733 2.126020 2.186217 1.374660 0.000000 2.079188 1.011409 2.139628 3.173266 3.097962 0.000000 3.271635 2.174532 1.085568 2.229592 3.256325 2.567579 0.000000 3.265678 3.263492 2.225061 1.085328 2.170592 4.220044 2.778433 0.000000 1.972337 3.068106 3.220652 2.243943 1.039827 3.980604 4.281710 2.729923 0.000000 2.712932 3.484716 4.687084 4.793136 3.710358 3.517491 5.564640 5.749380 3.760988 0.000000 3.628835 4.413566 5.678449 5.789530 4.641343 4.333478 6.547215 6.746671 4.578587 1.105196 0.000000 2.829047 3.157950 4.429511 4.841731 3.998430 2.913242 5.152151 5.863236 4.314227 1.106313 1.758995 0.000000 3.355436 4.157730 5.097623 4.995951 3.966813 4.373205 5.974764 5.799581 3.878336 1.489389 2.149433 2.113701 0.000000 3.237663 3.863621 4.578451 4.460272 3.645957 4.182273 5.390746 5.186381 3.692074 2.239831 3.126945 2.537463 1.096258 0.000000 4.209115 5.228008 6.061120 5.693482 4.543913 5.573401 7.012776 6.355967 4.140477 2.483493 2.752828 3.363225 1.372378 2.022095 0.000000 5.075911 6.145369 7.122604 6.795527 5.544826 6.380986 8.095001 7.502958 5.064795 2.938621 2.642346 3.878352 2.366617 3.288019 1.402056 0.000000 4.804809 5.945576 6.985678 6.655802 5.330375 6.172916 7.991499 7.398779 4.808960 2.806864 2.310756 3.832428 2.778806 3.778640 2.087797 1.105354 0.000000 5.589056 6.510547 7.583776 7.429856 6.235227 6.587592 8.489887 8.211137 5.889244 3.097481 2.598789 3.819024 2.618182 3.579975 2.078189 1.104469 1.792423 0.000000 5.925717 7.053712 7.934956 7.470405 6.218930 7.368268 8.928785 8.073219 5.612051 3.995453 3.726977 4.950005 3.262824 4.024674 2.020831 1.098546 1.789100 1.792723 0.000000 1.660083 2.798643 3.896490 3.787536 2.561874 3.131028 4.893312 4.719143 2.537600 1.661269 2.255358 2.286536 2.653181 3.092007 3.285283 3.782263 3.307203 4.294878 4.683122 0.000000 3.698149 4.741505 5.750416 5.515663 4.291147 4.969014 6.714902 6.304749 3.943675 3.483237 3.274808 4.186339 4.541973 5.252809 4.667226 4.493401 3.519646 5.047826 5.191660 2.392067 0.000000 3.472105 4.723417 5.470818 4.888134 3.596356 5.236744 6.518122 5.496793 2.939732 3.719507 3.809875 4.595212 4.354161 4.893550 4.223191 4.288460 3.454190 5.115126 4.790860 2.424770 1.531060 0.000000 2.611234 3.451976 4.590370 4.623605 3.527178 3.557827 5.491363 5.552076 3.526291 2.705758 2.781983 3.117586 3.990044 4.561267 4.534004 4.664389 3.899667 5.081235 5.554742 1.528937 1.451068 2.331131 0.000000 3.197480 3.763782 5.027760 5.293752 4.302169 3.588355 5.819620 6.286648 4.428695 2.801713 2.655821 2.958053 4.247880 4.891783 4.926715 4.930363 4.183893 5.135174 5.898222 2.171798 2.060308 3.247733 1.015149 0.000000 2.500922 3.839531 4.585760 3.996167 2.622945 4.430650 5.663799 4.667757 1.978792 2.714140 3.141129 3.618861 3.084261 3.484157 3.078907 3.543730 3.015788 4.387982 4.151216 1.552771 2.389495 1.461741 2.413674 3.306709 0.000000 3.202736 4.517287 5.257752 4.630241 3.281125 5.079119 6.330329 5.239156 2.564633 2.723160 3.054701 3.760012 2.669124 3.158038 2.272576 2.714575 2.340166 3.671477 3.203326 2.165927 2.992137 2.076307 3.173982 3.939129 1.014735 0.000000 4.294624 5.533017 6.109167 5.359585 4.151706 6.127638 7.148643 5.797151 3.362777 4.749342 4.831440 5.645906 5.247204 5.728072 4.942282 4.969383 4.146532 5.879121 5.283023 3.447040 2.337170 1.070000 3.306174 4.215822 2.272788 2.723128 0.000000 4.726417 5.702980 6.753953 6.567087 5.358673 5.828723 7.686132 7.353002 4.996787 4.210179 3.750649 4.881572 5.296267 6.111191 5.331103 4.896477 3.831387 5.347866 5.530878 3.366896 1.070000 2.352268 2.277679 2.513248 3.368154 3.819986 2.889822 0.000000 C8H14BN4O(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 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.4183,-.0897,.2259;-2.4476,-.4777,.9967;-3.5584,-.7684,.2231;-3.1846,-.5569,-1.0689;-1.8726,-.1492,-1.0235;-2.4027,-.5185,2.0063;-4.5024,-1.0972,.6465;-3.7444,-.6687,-1.9919;-1.1541,.1473,-1.7143;1.0202,-.734,1.2252;1.9088,-.2467,1.6661;.445,-1.1279,2.0843;1.4136,-1.8841,.3646;.6419,-2.578,.0114;2.3683,-1.7273,-.6088;3.5429,-1.0523,-.2478;3.374,.0299,-.0992;3.9794,-1.4675,.678;4.2594,-1.1844,-1.07;.1387,.4411,.4495;1.067,2.6446,.3793;.8587,2.1901,-1.0678;.1278,1.8179,1.1143;.3109,1.827,2.1127;.5896,.7548,-1.0029;1.378,.1944,-1.3096;.9013,2.7986,-1.9469;1.7387,3.3877,.7555; 0.9938708 0.5143866 0.4241189 -19.25745 -14.53273 -14.50958 -14.39278 -14.38097 -10.36352 -10.36136 -10.36055 -10.32725 -10.30864 -10.30169 -10.28644 -10.24883 -6.81549 -1.16001 -1.12758 -1.01848 -0.96065 -0.88886 -0.87940 -0.82066 -0.76718 -0.75992 -0.74018 -0.72117 -0.67459 -0.64351 -0.62125 -0.59458 -0.58937 -0.56992 -0.56206 -0.56039 -0.54630 -0.54430 -0.53651 -0.51885 -0.48090 -0.46382 -0.46023 -0.43619 -0.43260 -0.42338 -0.41375 -0.40404 -0.39460 -0.36442 -0.34367 -0.33816 -0.30059 -0.22453 -0.19326 0.07581 0.08570 0.08921 0.11253 0.15547 0.16645 0.17242 0.18417 0.19336 0.20556 0.21474 0.21819 0.22141 0.22736 0.22853 0.23953 0.24605 0.26024 0.26392 0.28773 0.29252 0.30530 0.31620 0.33986 0.35100 0.37780 0.38092 0.38639 0.40402 0.41666 0.43706 0.45078 0.46355 0.48336 0.50803 0.52357 0.52708 0.53929 0.54799 0.55889 0.56200 0.57363 0.58535 0.60809 0.61182 0.61975 0.62274 0.63898 0.65405 0.65938 0.66679 0.68408 0.69733 0.70623 0.70929 0.72126 0.73438 0.74531 0.75544 0.75839 0.76824 0.77448 0.77837 0.78781 0.79554 0.79906 0.80325 0.81212 0.81581 0.82492 0.83306 0.84940 0.85161 0.87014 0.88695 0.89248 0.90605 0.94470 0.96401 0.97313 0.99386 1.01759 1.03154 1.04880 1.07182 1.07854 1.10081 1.12379 1.14132 1.16190 1.17928 1.18826 1.19982 1.21942 1.24387 1.26793 1.28880 1.29862 1.31365 1.35133 1.36503 1.37346 1.38646 1.41268 1.43103 1.46197 1.46871 1.49118 1.50513 1.53290 1.55139 1.56572 1.60758 1.62084 1.63824 1.65239 1.66726 1.66905 1.67271 1.68506 1.71953 1.74425 1.77560 1.79297 1.80266 1.81030 1.82426 1.82782 1.84767 1.85556 1.86278 1.87808 1.88606 1.90511 1.91858 1.93104 1.93708 1.95757 1.96285 1.97808 1.99229 2.00290 2.00908 2.02318 2.04073 2.05331 2.06111 2.08697 2.09279 2.10293 2.11916 2.13230 2.13843 2.16994 2.18433 2.19669 2.20168 2.21242 2.23814 2.25406 2.25792 2.27123 2.30612 2.31403 2.33019 2.38018 2.40733 2.41921 2.42857 2.43873 2.45688 2.45873 2.50450 2.51857 2.55944 2.57655 2.61031 2.62659 2.70317 2.73298 2.74387 2.76269 2.77375 2.78367 2.82802 2.83556 2.85495 2.86700 2.88011 2.89462 2.90237 2.91582 2.91791 2.92960 2.96958 2.98654 3.00338 3.01848 3.03797 3.09798 3.14442 3.15827 3.19255 3.19507 3.24315 3.25488 3.35203 3.41409 3.47560 3.49625 3.51737 3.60265 3.62689 3.72505 -19.25418 -14.53273 -14.50954 -14.39377 -14.38076 -10.36352 -10.36134 -10.36055 -10.32721 -10.30565 -10.29757 -10.28181 -10.24891 -6.81442 -1.15994 -1.11774 -1.01841 -0.96125 -0.88913 -0.87864 -0.80733 -0.76468 -0.75955 -0.73982 -0.72118 -0.67426 -0.63104 -0.61935 -0.59386 -0.58850 -0.56857 -0.56044 -0.55663 -0.54554 -0.53864 -0.52737 -0.51295 -0.47892 -0.46104 -0.45782 -0.43129 -0.42579 -0.42288 -0.40872 -0.39381 -0.39164 -0.35394 -0.34419 -0.33402 -0.29927 -0.20009 0.07389 0.07686 0.08644 0.08926 0.11227 0.15582 0.16562 0.17249 0.18571 0.19398 0.20796 0.21697 0.21861 0.22278 0.22861 0.23066 0.24043 0.24721 0.26171 0.26546 0.28918 0.29495 0.30774 0.31814 0.34191 0.35634 0.37871 0.38685 0.39013 0.40577 0.41849 0.43847 0.45192 0.46938 0.48602 0.50961 0.52616 0.52888 0.54062 0.55039 0.56059 0.56576 0.57563 0.58929 0.61018 0.62025 0.62235 0.62884 0.64892 0.65784 0.66203 0.66556 0.68616 0.70218 0.70755 0.71727 0.72312 0.73555 0.74819 0.75637 0.76326 0.76907 0.77803 0.78120 0.79080 0.79713 0.80098 0.80463 0.81381 0.81721 0.82499 0.83288 0.84983 0.85720 0.87271 0.88811 0.89380 0.90717 0.94517 0.96667 0.97461 0.99545 1.01825 1.03274 1.04980 1.07269 1.08072 1.10139 1.12479 1.14385 1.16378 1.18183 1.18948 1.20339 1.22034 1.24447 1.27058 1.29043 1.30080 1.31699 1.35204 1.36901 1.37465 1.38906 1.41491 1.43398 1.46352 1.47006 1.49179 1.50787 1.53714 1.55193 1.56674 1.60866 1.62322 1.64099 1.65362 1.66892 1.67210 1.67697 1.68835 1.72486 1.74598 1.77696 1.79370 1.80383 1.81083 1.82621 1.82880 1.84927 1.85647 1.86352 1.87909 1.88721 1.90579 1.92026 1.93365 1.94678 1.96440 1.96758 1.98209 1.99541 2.00328 2.01566 2.02591 2.04924 2.06321 2.06515 2.08628 2.09508 2.10428 2.12198 2.13449 2.14528 2.17252 2.18723 2.19877 2.21164 2.21485 2.24346 2.25396 2.27071 2.27933 2.30633 2.31744 2.33142 2.38116 2.41091 2.42194 2.42915 2.44159 2.45751 2.46252 2.50740 2.52051 2.56229 2.57749 2.61187 2.63158 2.70704 2.73492 2.74957 2.76417 2.77435 2.78329 2.82764 2.83626 2.85452 2.86783 2.88387 2.89743 2.90194 2.91606 2.92181 2.92989 2.97522 2.98959 3.00743 3.01962 3.04367 3.09809 3.14567 3.16068 3.19656 3.20336 3.24972 3.25870 3.35192 3.41431 3.47864 3.49529 3.52254 3.60275 3.63430 3.72510 2-A. -4.7459 -1.1977 1.3930 5.0890 -64.0022 -92.6981 -74.4178 9.4113 -0.5006 0.0255 13.0371 -15.6587 2.6216 9.4113 -0.5006 0.0255 -41.3160 -0.4005 2.7263 -1.4971 -17.2189 3.5302 -23.8751 1.7353 1.6455 6.2459 -1926.4889 -1093.0648 -435.4053 52.6368 -29.6120 42.7423 13.9127 -16.8835 14.2470 -571.8944 -393.0186 -250.7968 0.4594 4.8636 20.6732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:1.4,-.1498,-.2193;2.398,-.6499,-.9662;3.5486,-.8033,-.2122;3.2343,-.3855,1.0445;1.9163,.003,.9976;2.2997,-.8696,-1.9488;4.476,-1.1903,-.6228;3.8391,-.3385,1.9445;1.2467,.3817,1.6883;-1.006,-.831,-1.279;-1.91,-.3664,-1.7117;-.4204,-1.199,-2.1428;-1.3574,-1.9995,-.4237;-.5662,-2.6911,-.1104;-2.274,-1.8652,.5864;-3.4546,-1.1657,.288;-3.275,-.0852,.1446;-3.9394,-1.5665,-.6199;-4.1331,-1.2994,1.1414;-.1672,.3505,-.4767;-.839,2.6092,-.2873;-1.1282,2.0414,.8962;-.1602,1.7315,-1.1457;-.3948,1.8192,-2.1277;-.6534,.7061,.9608;-1.288,.0474,1.4048;-1.5715,2.5309,1.7646;-1.0179,3.6497,-.5653; 0.000000 1.343070 0.000000 2.245785 1.384151 0.000000 2.239976 2.193671 1.361151 0.000000 1.330759 2.124821 2.185930 1.374868 0.000000 2.078170 1.011688 2.140040 3.172977 3.096787 0.000000 3.272216 2.174449 1.085584 2.229252 3.256083 2.568536 0.000000 3.266022 3.262766 2.225250 1.085323 2.170336 4.220115 2.778862 0.000000 1.986271 3.071836 3.211714 2.225676 1.033852 3.987947 4.270971 2.702752 0.000000 2.715778 3.423084 4.677904 4.855596 3.797130 3.373117 5.532812 5.840209 3.917950 0.000000 3.637330 4.381204 5.677644 5.836169 4.702936 4.246347 6.530392 6.813281 4.699466 1.104704 0.000000 2.848527 3.103092 4.431313 4.917028 4.094754 2.746889 5.126941 5.965679 4.467128 1.106508 1.760071 0.000000 3.326537 4.027202 5.054112 5.083644 4.092291 4.120356 5.892626 5.947285 4.112392 1.490130 2.152087 2.115189 0.000000 3.214943 3.699382 4.528353 4.592735 3.827394 3.861548 5.285771 5.400392 3.995556 2.240335 3.126388 2.525514 1.096545 0.000000 4.134007 5.071014 5.972305 5.721940 4.606314 5.323357 6.890650 6.445589 4.319544 2.481406 2.767738 3.365727 1.370588 2.020960 0.000000 4.985613 6.007634 7.030377 6.776572 5.542200 6.180902 7.982791 7.525046 5.143718 2.926318 2.650213 3.887918 2.366398 3.290606 1.404277 0.000000 4.689554 5.808202 6.870521 6.578020 5.261625 6.006278 7.866909 7.342602 4.800704 2.780516 2.321263 3.823749 2.768460 3.767344 2.089323 1.104671 0.000000 5.538667 6.412727 7.537858 7.458345 6.274491 6.417121 8.423878 8.281877 6.001619 3.095289 2.598303 3.852005 2.625450 3.592042 2.077933 1.104468 1.794461 0.000000 5.812777 6.893411 7.815829 7.424482 6.189699 7.149558 8.788734 8.069984 5.662848 3.982085 3.735409 4.957833 3.262552 4.028217 2.020971 1.098456 1.790038 1.791892 0.000000 1.665088 2.796480 3.899737 3.798109 2.575880 3.121121 4.894341 4.731483 2.586008 1.656261 2.253164 2.289269 2.634734 3.089481 3.237054 3.700147 3.199148 4.233872 4.590157 0.000000 3.553834 4.643313 5.558880 5.228117 4.004291 4.971348 6.541996 5.962679 3.635176 3.584174 3.468498 4.256793 4.639734 5.310262 4.779424 4.628469 3.657979 5.211561 5.307540 2.364079 0.000000 3.526695 4.810966 5.585064 4.994280 3.665229 5.321556 6.645172 5.606811 3.003645 3.605170 3.634604 4.498504 4.257141 4.870905 4.082949 4.008501 3.113908 4.818606 4.500110 2.380689 1.344139 0.000000 2.613745 3.499635 4.588192 4.560841 3.448643 3.669056 5.504981 5.461525 3.439901 2.701696 2.789832 3.106334 3.984259 4.560238 4.517110 4.615430 3.829765 5.043391 5.495552 1.534467 1.402863 2.280899 0.000000 3.277240 3.904512 5.108509 5.300397 4.290383 3.810802 5.920038 6.258135 4.395812 2.849057 2.691755 3.018297 4.290964 4.943846 4.946968 4.909955 4.133485 5.128455 5.864113 2.221399 2.051518 3.119547 1.013468 0.000000 2.518314 3.855280 4.616414 4.038924 2.664418 4.435107 5.693466 4.716100 2.060341 2.739305 3.141945 3.649095 3.119694 3.563184 3.062387 3.435572 2.857448 4.296663 4.020337 1.558661 2.283368 1.418626 2.394145 3.293146 0.000000 3.146681 4.437760 5.170144 4.557142 3.230296 4.995914 6.234283 5.169785 2.572271 2.837929 3.204836 3.858907 2.745460 3.211839 2.302176 2.722740 2.356692 3.705979 3.158839 2.210921 3.102841 2.064058 3.257752 4.051628 1.016708 0.000000 4.466724 5.773287 6.421788 5.667371 4.375232 6.351291 7.491255 6.126982 3.544954 4.570027 4.537996 5.523032 5.035667 5.638698 4.605089 4.403553 3.517124 5.299169 4.649874 3.427745 2.180078 1.090913 3.331721 4.128077 2.195107 2.525381 0.000000 4.516876 5.505925 6.387972 6.079088 4.934586 5.774494 7.322000 6.767169 4.570198 4.537176 4.270740 5.133709 5.661121 6.373119 5.772200 5.463900 4.421348 5.978924 6.091913 3.408248 1.091764 2.175974 2.179921 2.485998 3.335626 4.114726 2.643212 0.000000 C8H14BN4O(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 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.3851,-.1447,.194;-2.3683,-.7048,.9176;-3.5114,-.8663,.154;-3.2075,-.3911,-1.0848;-1.9029,.0377,-1.0182;-2.2655,-.9585,1.8915;-4.4269,-1.2984,.546;-3.8112,-.3293,-1.9846;-1.2441,.4638,-1.6915;1.0389,-.7879,1.2362;1.9264,-.3112,1.6897;.4634,-1.2072,2.0831;1.4301,-1.911,.3384;.6626,-2.6153,-.0039;2.3446,-1.7089,-.6623;3.5011,-.9836,-.333;3.2863,.0843,-.1494;3.9963,-1.4029,.5607;4.1858,-1.0628,-1.1883;.1644,.3957,.4762;.7633,2.6804,.3753;1.0738,2.1677,-.8279;.1111,1.7492,1.1971;.3402,1.8069,2.1827;.6426,.8213,-.9449;1.2993,.2007,-1.4112;1.5032,2.7039,-1.6753;.9077,3.7148,.6933; 0.9958595 0.5252308 0.4277004 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 0.7655 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 C N C C N H H H H C H H C H O C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 14 1 14 1 1 1 0.00070 0.00013 0.00027 0.00021 0.00224 0.00003 0.00004 0.00003 0.00018 -0.02633 0.00623 0.00456 0.27004 -0.00840 0.05165 0.00902 0.00160 0.00189 -0.00036 0.05292 -0.07330 0.08497 -0.02036 0.00062 0.00111 0.00801 -0.00541 0.00568 0.79099 0.04178 0.30907 0.23069 0.72469 0.14360 0.19217 0.15051 0.80344 -29.60481 27.86376 20.38416 303.57667 -37.53820 -31.30990 10.14095 7.15469 8.46236 -1.61585 75.90469 -82.40308 95.51776 -6.57839 2.77773 0.35794 35.82308 -24.19736 25.36662 0.28225 0.01491 0.11028 0.08232 0.25859 0.05124 0.06857 0.05371 0.28669 -10.56373 9.94248 7.27357 108.32370 -13.39456 -11.17215 3.61854 2.55297 3.01958 -0.57658 27.08468 -29.40347 34.08311 -2.34733 0.99116 0.12772 12.78257 -8.63422 9.05144 0.26385 0.01394 0.10309 0.07695 0.24173 0.04790 0.06410 0.05020 0.26800 -9.87510 9.29435 6.79942 101.26228 -12.52139 -10.44386 3.38266 2.38655 2.82274 -0.53899 25.31908 -27.48671 31.86130 -2.19432 0.92655 0.11940 11.94929 -8.07137 8.46139 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 0.003297 0.003142 0.001919 0.002320 0.003336 0.002090 0.001237 0.001210 0.003004 -0.017025 -0.006590 -0.001173 -0.099655 0.014652 -0.195378 0.010426 0.001451 0.013538 0.007351 -0.004470 -0.100328 0.376812 -0.116020 0.000827 0.062876 -0.007109 0.000336 -0.010716 0.001484 -0.001841 -0.000931 -0.001065 -0.003699 -0.001527 -0.000639 -0.000663 -0.000657 0.047546 0.007261 -0.006442 0.021991 0.013106 0.183906 -0.000199 0.003113 -0.007117 -0.004152 0.008609 -0.068027 -0.179012 0.041518 0.007510 -0.041726 0.010036 -0.005293 -0.008859 -0.004780 -0.001301 -0.000989 -0.001255 0.000363 -0.000563 -0.000598 -0.000547 -0.002347 -0.030521 -0.000671 0.007615 0.077664 -0.027759 0.011472 -0.010228 -0.004565 -0.006421 -0.003199 -0.004139 0.168355 -0.197801 0.074502 -0.008338 -0.021150 -0.002927 0.004956 0.019575 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 -0.001827 -0.000916 -0.000339 -0.000200 -0.001745 -0.001359 -0.000186 -0.000108 0.000569 -0.044321 0.005799 -0.006175 -0.433607 0.040311 -0.226105 0.018630 0.008520 0.006156 0.003253 -0.033672 0.255907 -0.103131 0.096132 0.000058 -0.010917 -0.006468 -0.002560 -0.007231 -0.000814 -0.001122 -0.000164 0.000626 0.000085 -0.001679 -0.000200 0.000738 0.003353 0.001993 0.004048 -0.012234 0.474547 0.045126 0.210884 -0.005307 0.000232 0.002732 -0.004784 0.016059 -0.022685 -0.058583 -0.023366 -0.001036 0.032167 -0.003023 -0.006741 -0.010025 -0.000664 -0.000243 -0.000273 -0.000396 -0.000111 0.000290 -0.000079 -0.000177 -0.001366 -0.002097 0.011670 0.007155 -0.531534 0.004001 -0.409019 -0.001901 -0.002467 -0.000001 -0.002336 -0.034312 0.024838 0.008992 0.006787 0.004110 -0.011623 -0.007104 -0.027055 -0.008181 0.1269 0.1368 0.9824 0.5045 0.8439 -0.1826 0.854 -0.5188 -0.038 -0.005 5.0E-4 0.0044 -0.668 0.072 0.596 -0.238 0.026 0.213 -0.223 0.024 0.199 1 C 13 0.2448 0.8312 0.4992 0.1023 -0.5341 0.8392 0.9642 -0.1543 -0.2158 -0.0023 -0.0013 0.0035 -0.087 -0.05 0.137 -0.031 -0.018 0.049 -0.029 -0.017 0.046 2 N 14 0.1096 0.6841 0.7211 0.0502 0.7207 -0.6914 0.9927 -0.112 -0.0446 -0.0013 -7.0E-4 0.002 -0.171 -0.093 0.264 -0.061 -0.033 0.094 -0.057 -0.031 0.088 3 C 13 -0.1019 0.5637 0.8197 0.16 0.8225 -0.5458 0.9818 -0.0755 0.174 -0.0016 -8.0E-4 0.0024 -0.215 -0.113 0.328 -0.077 -0.04 0.117 -0.072 -0.038 0.109 4 C 13 0.228 0.9735 0.0199 -0.0356 -0.0121 0.9993 0.973 -0.2285 0.0319 -0.0041 4.0E-4 0.0037 -0.159 0.014 0.145 -0.057 0.005 0.052 -0.053 0.005 0.048 5 N 14 0.3996 0.8729 0.2799 0.2751 -0.4055 0.8717 0.8744 -0.2713 -0.4022 -0.0021 -0.0012 0.0033 -1.097 -0.655 1.752 -0.391 -0.234 0.625 -0.366 -0.219 0.584 6 H 1 0.1359 0.7656 0.6287 0.02 -0.6366 0.7709 0.9905 -0.0922 -0.1019 -7.0E-4 -5.0E-4 0.0013 -0.393 -0.287 0.68 -0.14 -0.102 0.243 -0.131 -0.096 0.227 7 H 1 -0.2617 0.5086 0.8203 0.2373 0.8577 -0.4561 0.9355 -0.0753 0.3452 -9.0E-4 -6.0E-4 0.0015 -0.476 -0.32 0.796 -0.17 -0.114 0.284 -0.159 -0.107 0.265 8 H 1 -0.4024 0.3568 0.8431 0.169 0.934 -0.3147 0.8997 -0.0158 0.4362 -0.0045 -1.0E-4 0.0046 -2.415 -0.05 2.464 -0.862 -0.018 0.879 -0.805 -0.017 0.822 9 H 1 0.8886 0.4495 -0.0908 0.0685 0.0656 0.9955 -0.4535 0.8909 -0.0275 -0.0396 -0.0305 0.0702 -5.32 -4.096 9.416 -1.898 -1.461 3.36 -1.775 -1.366 3.141 10 C 13 0.1963 -0.6158 0.763 0.9398 -0.1038 -0.3256 0.2797 0.781 0.5584 -0.009 -0.0086 0.0177 -4.827 -4.606 9.433 -1.722 -1.644 3.366 -1.61 -1.536 3.147 11 H 1 0.7054 0.678 0.2064 -0.4472 0.6518 -0.6125 -0.5499 0.3398 0.763 -0.0107 -0.0089 0.0196 -5.703 -4.765 10.468 -2.035 -1.7 3.735 -1.902 -1.589 3.492 12 H 1 -0.6598 0.1933 0.7262 0.5468 0.7864 0.2875 0.5155 -0.5867 0.6245 -0.495 -0.4738 0.9687 -66.418 -63.579 129.996 -23.699 -22.686 46.386 -22.155 -21.208 43.362 13 C 13 -0.5933 0.2792 0.755 -0.3238 0.776 -0.5414 0.737 0.5656 0.37 -0.0617 -0.0065 0.0682 -32.942 -3.47 36.412 -11.755 -1.238 12.993 -10.988 -1.158 12.146 14 H 1 -0.5799 0.3328 0.7436 0.7357 0.606 0.3026 -0.3499 0.7226 -0.5962 -0.336 -0.2949 0.6309 24.315 21.336 -45.652 8.676 7.613 -16.29 8.111 7.117 -15.228 15 O 17 -0.5968 0.7032 -0.3864 -0.1227 0.3959 0.91 0.793 0.5905 -0.15 -0.015 -0.0103 0.0253 -2.008 -1.387 3.395 -0.717 -0.495 1.212 -0.67 -0.463 1.133 16 C 13 -0.5835 0.5971 0.5505 0.474 -0.3001 0.8278 0.6595 0.7439 -0.1079 -0.0075 -0.0035 0.011 -3.995 -1.887 5.882 -1.425 -0.674 2.099 -1.332 -0.63 1.962 17 H 1 -0.2845 0.9114 0.2974 -0.0312 -0.3189 0.9473 0.9582 0.2602 0.1191 -0.009 -0.0065 0.0155 -4.823 -3.474 8.297 -1.721 -1.24 2.96 -1.609 -1.159 2.767 18 H 1 0.0767 0.7108 0.6992 -0.4409 0.6531 -0.6156 0.8943 0.261 -0.3635 -0.0061 -0.0041 0.0102 -3.254 -2.212 5.467 -1.161 -0.789 1.951 -1.085 -0.738 1.823 19 H 1 0.4832 0.7186 0.5002 0.7157 0.0048 -0.6984 -0.5042 0.6954 -0.512 -0.0379 -0.0204 0.0583 -6.492 -3.487 9.979 -2.317 -1.244 3.561 -2.166 -1.163 3.329 20 B 11 0.7272 -0.6832 0.0655 -0.4406 -0.3916 0.8078 0.5263 0.6163 0.5858 -0.3428 0.1687 0.1741 -46.0 22.636 23.363 -16.414 8.077 8.337 -15.344 7.551 7.793 21 C 13 0.1341 0.2046 0.9696 0.1502 0.963 -0.2239 0.9795 -0.1756 -0.0984 -0.204 -0.1972 0.4012 -27.376 -26.46 53.836 -9.768 -9.442 19.21 -9.132 -8.826 17.958 22 C 13 0.8999 -0.4244 0.1003 0.0504 0.3296 0.9428 0.4331 0.8434 -0.318 -0.164 0.0756 0.0883 -6.323 2.917 3.407 -2.256 1.041 1.216 -2.109 0.973 1.136 23 N 14 0.0989 -0.2348 0.967 0.9948 0.0475 -0.0902 -0.0247 0.9709 0.2383 -0.0094 9.0E-4 0.0085 -5.038 0.493 4.545 -1.798 0.176 1.622 -1.68 0.164 1.516 24 H 1 -0.0443 0.8901 0.4535 -0.345 -0.4397 0.8293 0.9376 -0.1197 0.3265 -0.0471 -0.0284 0.0755 -1.817 -1.094 2.911 -0.648 -0.39 1.039 -0.606 -0.365 0.971 25 N 14 0.7589 0.384 0.5259 -0.6098 0.1355 0.7809 -0.2286 0.9133 -0.337 -0.0125 -0.0018 0.0143 -6.657 -0.96 7.617 -2.375 -0.343 2.718 -2.221 -0.32 2.541 26 H 1 0.2102 0.7444 0.6338 0.9688 -0.2459 -0.0325 -0.1316 -0.6209 0.7728 -0.0291 0.0012 0.0278 -15.501 0.647 14.854 -5.531 0.231 5.3 -5.171 0.216 4.955 27 H 1 -1.86717561e+00 -4.71210881e-01 5.48031460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 5 6 6 7 1 7 1 1 1 0.001454033 0.000397670 0.000060122 0.000511744 0.000101262 -0.000238244 -0.000106893 -0.000101496 -0.000375574 -0.000885690 -0.000050902 -0.000220557 0.001050907 -0.000529260 -0.001069847 0.000197397 -0.000193939 -0.000072364 0.000016434 -0.000046847 -0.000070240 -0.000073757 0.000017474 0.000022995 -0.000873893 0.000586263 0.000614227 0.000207278 0.001698700 -0.001056125 -0.000049615 0.000062593 0.000226242 0.000011863 -0.000068141 0.000052404 -0.000207053 0.000893263 0.001830918 0.000020323 -0.000020288 -0.000129436 0.001444222 -0.000916095 -0.000972629 -0.000749493 0.001265164 -0.000299705 0.000144155 0.000267074 0.000299348 0.000035088 -0.000266153 0.000077842 0.000110739 0.000017856 -0.000061322 0.002274909 -0.004413667 0.010978208 0.073393400 -0.059707367 0.107198879 -0.040908346 -0.006088534 -0.121691558 -0.048839163 0.022354649 -0.011875575 -0.001542347 -0.002242489 -0.003725956 0.022013712 0.022594481 0.011303636 -0.001363114 0.001315756 0.003550132 -0.010973711 0.002711309 0.015439693 0.003686869 0.020361666 -0.009795515 0.121691558 0.022415678 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7542 0.7540 0.7540 0.7539 0.7540 0.7540 0.7539 0.7539 0.7540 0.7540 0.7540 0.7540 0.7540 open 1 1 1 -631.669167595170 -631.669168618140 -0.000001022970 -631.669168675865 -0.000000057725 -631.669168683436 -0.000000007571 -631.669168684606 -0.000000001170 -631.669168684673 -0.000000000068 -631.669168684690 -0.000000000016 -631.669168684693 -0.000000000003 -631.669168685 8 0.7540 6.250948099662e+02 -3.277367536675e+03 1.116624105595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572700090 LenY= 1572621249 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. 0.7540 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 C N C C N H H H H C H H C H O C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 14 1 14 1 1 1 -0.00118 -0.00037 0.00000 -0.00007 0.00001 0.00002 0.00000 0.00004 0.00008 -0.02490 0.00697 0.00388 0.27282 -0.00841 0.05138 0.00772 0.00165 0.00205 -0.00037 0.05364 0.00031 0.00027 0.00367 0.00017 -0.00057 0.00015 -0.00008 0.00026 -1.32731 -0.11884 0.00339 -0.07308 0.00447 0.10581 0.01975 0.17329 0.34309 -27.99675 31.13453 17.32517 306.70403 -37.57699 -31.14865 8.67888 7.39300 9.15712 -1.65416 76.93676 0.34486 0.30661 1.18643 0.77250 -0.18286 0.66919 -0.34795 1.16614 -0.47362 -0.04241 0.00121 -0.02608 0.00159 0.03776 0.00705 0.06183 0.12242 -9.98994 11.10958 6.18205 109.43962 -13.40841 -11.11461 3.09684 2.63801 3.26749 -0.59025 27.45295 0.12306 0.10941 0.42335 0.27565 -0.06525 0.23878 -0.12416 0.41611 -0.44274 -0.03964 0.00113 -0.02438 0.00149 0.03529 0.00659 0.05780 0.11444 -9.33871 10.38536 5.77905 102.30545 -12.53434 -10.39007 2.89496 2.46604 3.05449 -0.55177 25.66334 0.11503 0.10228 0.39575 0.25768 -0.06100 0.22322 -0.11607 0.38898 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 0.004913 0.003799 0.001989 0.001649 0.001181 0.002876 0.001294 0.000891 0.000754 -0.014762 -0.006730 -0.001562 -0.045583 0.016213 -0.162626 0.007804 0.000224 0.013070 0.006367 -0.008680 -0.003288 -0.000535 -0.002675 -0.002802 0.010552 -0.005344 -0.001147 -0.000988 -0.000078 -0.002132 -0.000989 -0.000862 -0.001570 -0.001590 -0.000631 -0.000550 -0.000519 0.049021 0.008464 -0.005975 0.027088 0.014485 0.179359 0.001816 0.004710 -0.006325 -0.003713 0.016958 0.003917 0.001490 0.018548 0.001849 -0.000899 0.004845 0.001533 0.001809 -0.004835 -0.001667 -0.001001 -0.000787 0.000389 -0.001286 -0.000663 -0.000341 -0.000236 -0.034259 -0.001734 0.007537 0.018495 -0.030698 -0.016733 -0.009620 -0.004934 -0.006746 -0.002655 -0.008278 -0.000630 -0.000955 -0.015873 0.000953 -0.009653 0.000499 -0.000386 -0.000820 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 -0.003777 -0.001056 -0.000401 -0.000711 -0.002015 -0.000722 -0.000123 -0.000376 -0.001920 -0.050241 0.005226 -0.005640 -0.465853 0.039243 -0.258574 0.018303 0.008100 0.006710 0.004018 -0.029931 -0.000145 0.000125 -0.025446 -0.001610 -0.004440 -0.002659 0.000074 -0.000048 0.000259 -0.000604 0.000090 0.000836 0.002735 -0.001861 -0.000035 0.000697 0.002115 0.003363 0.004265 -0.012512 0.479225 0.044732 0.229382 -0.005967 -0.001244 0.001770 -0.005217 0.016961 -0.000364 0.001376 -0.006604 -0.000394 0.003833 -0.000145 -0.000122 -0.000040 0.000138 0.000179 -0.000045 -0.000210 -0.002986 0.000280 0.000005 -0.000155 -0.001467 -0.001968 0.011736 0.006082 -0.503733 0.005260 -0.391626 -0.001623 -0.001361 0.000149 -0.002470 -0.026068 -0.001101 -0.001810 0.007474 0.003336 -0.003024 -0.007201 -0.001407 0.000025 -0.054 -0.0714 0.996 0.4704 0.878 0.0885 0.8808 -0.4733 0.0139 -0.0049 -0.0021 0.0069 -0.652 -0.28 0.932 -0.233 -0.1 0.333 -0.217 -0.093 0.311 1 C 13 0.157 0.98 -0.1225 0.1276 0.1029 0.9865 0.9793 -0.1705 -0.1088 -0.0023 -0.0017 0.004 -0.09 -0.067 0.156 -0.032 -0.024 0.056 -0.03 -0.022 0.052 2 N 14 0.0989 0.8625 0.4963 -0.0922 -0.4886 0.8676 0.9908 -0.1315 0.0312 -0.0011 -0.001 0.002 -0.142 -0.132 0.274 -0.051 -0.047 0.098 -0.047 -0.044 0.092 3 C 13 0.3703 0.7213 -0.5853 -0.0644 0.6485 0.7585 0.9267 -0.2432 0.2866 -0.0011 -0.001 0.0021 -0.142 -0.139 0.281 -0.051 -0.05 0.1 -0.047 -0.046 0.094 4 C 13 0.0089 0.8126 0.5827 0.7738 0.3635 -0.5187 0.6333 -0.4555 0.6256 -0.0037 -0.0016 0.0053 -0.144 -0.062 0.206 -0.051 -0.022 0.073 -0.048 -0.021 0.069 5 N 14 0.3553 -0.0118 0.9347 0.1395 0.9894 -0.0405 0.9243 -0.1448 -0.3531 -0.002 -0.0017 0.0037 -1.065 -0.909 1.974 -0.38 -0.324 0.704 -0.355 -0.303 0.658 6 H 1 0.0117 -0.0984 0.9951 0.065 0.9931 0.0975 0.9978 -0.0636 -0.018 -7.0E-4 -6.0E-4 0.0013 -0.354 -0.341 0.695 -0.126 -0.122 0.248 -0.118 -0.114 0.232 7 H 1 -0.4535 -0.475 0.7541 -0.028 0.8533 0.5207 0.8908 -0.215 0.4002 -7.0E-4 -6.0E-4 0.0013 -0.354 -0.337 0.691 -0.126 -0.12 0.246 -0.118 -0.112 0.23 8 H 1 0.7279 0.4585 -0.5097 0.0024 0.7418 0.6706 0.6856 -0.4894 0.5389 -0.0019 -0.0019 0.0038 -1.033 -0.987 2.021 -0.369 -0.352 0.721 -0.345 -0.329 0.674 9 H 1 0.8561 0.4633 -0.2291 0.1866 0.1362 0.9729 -0.4819 0.8757 -0.0301 -0.0428 -0.0339 0.0767 -5.75 -4.548 10.298 -2.052 -1.623 3.674 -1.918 -1.517 3.435 10 C 13 -0.4613 -0.3825 0.8006 0.8476 -0.4566 0.2703 0.2622 0.8033 0.5348 -0.0098 -0.0082 0.018 -5.228 -4.367 9.595 -1.866 -1.558 3.424 -1.744 -1.457 3.201 11 H 1 0.8082 0.423 0.4098 -0.1979 0.8504 -0.4875 -0.5547 0.3129 0.7709 -0.0109 -0.0081 0.019 -5.794 -4.348 10.142 -2.067 -1.552 3.619 -1.933 -1.45 3.383 12 H 1 -0.6627 0.1218 0.7389 0.5075 0.7986 0.3236 0.5507 -0.5894 0.591 -0.4943 -0.4731 0.9674 -66.333 -63.482 129.815 -23.669 -22.652 46.321 -22.126 -21.175 43.302 13 C 13 -0.5716 0.2403 0.7845 -0.3603 0.7855 -0.5031 0.7372 0.5702 0.3624 -0.0617 -0.0069 0.0686 -32.909 -3.671 36.581 -11.743 -1.31 13.053 -10.977 -1.225 12.202 14 H 1 -0.5628 0.3014 0.7697 0.7248 0.6276 0.2842 -0.3974 0.7178 -0.5717 -0.3378 -0.2966 0.6344 24.446 21.461 -45.907 8.723 7.658 -16.381 8.154 7.159 -15.313 15 O 17 -0.6188 0.62 -0.4824 -0.2024 0.4675 0.8605 0.759 0.6301 -0.1637 -0.0152 -0.0091 0.0243 -2.038 -1.221 3.259 -0.727 -0.436 1.163 -0.68 -0.407 1.087 16 C 13 0.7933 -0.5768 0.1946 -0.088 0.2076 0.9743 0.6024 0.79 -0.1139 -0.006 -0.0051 0.0111 -3.186 -2.727 5.913 -1.137 -0.973 2.11 -1.063 -0.91 1.972 17 H 1 -0.3061 0.924 0.2292 -0.0046 -0.2422 0.9702 0.952 0.2959 0.0784 -0.0085 -0.0068 0.0153 -4.541 -3.623 8.164 -1.62 -1.293 2.913 -1.515 -1.209 2.723 18 H 1 0.0441 0.7395 0.6717 0.5125 -0.5939 0.6202 0.8575 0.3169 -0.4052 -0.0057 -0.0046 0.0103 -3.05 -2.455 5.505 -1.088 -0.876 1.964 -1.017 -0.819 1.836 19 H 1 0.8245 0.5647 0.0366 -0.2841 0.3572 0.8897 -0.4894 0.744 -0.455 -0.0284 -0.0242 0.0526 -4.867 -4.137 9.004 -1.737 -1.476 3.213 -1.624 -1.38 3.003 20 B 11 0.9879 0.0423 0.1492 -0.1549 0.219 0.9634 -0.0081 0.9748 -0.2229 -0.0033 -8.0E-4 0.0042 -0.449 -0.11 0.56 -0.16 -0.039 0.2 -0.15 -0.037 0.187 21 C 13 -0.5181 0.3529 0.7792 0.8335 0.4129 0.3672 -0.1921 0.8396 -0.508 -0.0027 1.0E-4 0.0026 -0.361 0.018 0.343 -0.129 0.006 0.122 -0.12 0.006 0.114 22 C 13 0.7852 0.4281 0.4474 -0.2867 -0.389 0.8755 -0.5488 0.8157 0.1827 -0.0203 -0.017 0.0373 -0.783 -0.657 1.44 -0.28 -0.234 0.514 -0.261 -0.219 0.48 23 N 14 0.879 0.4147 -0.2354 0.439 -0.5113 0.7388 -0.1861 0.7527 0.6315 -0.0035 -0.0016 0.005 -1.844 -0.848 2.692 -0.658 -0.303 0.961 -0.615 -0.283 0.898 24 H 1 -0.1232 0.237 0.9637 0.3724 0.9112 -0.1764 0.9199 -0.3371 0.2005 -0.0109 -0.0021 0.013 -0.42 -0.082 0.502 -0.15 -0.029 0.179 -0.14 -0.027 0.167 25 N 14 0.7751 0.447 0.4466 -0.6183 0.3912 0.6817 -0.13 0.8045 -0.5796 -0.007 -0.0035 0.0105 -3.714 -1.868 5.582 -1.325 -0.667 1.992 -1.239 -0.623 1.862 26 H 1 0.7547 0.283 0.5919 -0.6551 0.374 0.6565 0.0356 0.8832 -0.4676 -0.0012 -0.0011 0.0023 -0.648 -0.569 1.217 -0.231 -0.203 0.434 -0.216 -0.19 0.406 27 H 1 PT15182S 2024-09-23T14:20:35.000 -19.25666 -14.53299 -14.51377 -14.38364 -14.37922 -10.36456 -10.36212 -10.36194 -10.32570 -10.30733 -10.27151 -10.26636 -10.24582 -6.81449 -1.16153 -1.12648 -1.02040 -0.97466 -0.89101 -0.88249 -0.81961 -0.76840 -0.76315 -0.74627 -0.73522 -0.67695 -0.64243 -0.60597 -0.60218 -0.59468 -0.56968 -0.56219 -0.56107 -0.54935 -0.54738 -0.53284 -0.51780 -0.47598 -0.47100 -0.46061 -0.43752 -0.43092 -0.42533 -0.41098 -0.40581 -0.39039 -0.37224 -0.35303 -0.34328 -0.31567 -0.22525 -0.19168 0.07600 0.08458 0.11124 0.15222 0.15712 0.16585 0.17295 0.18697 0.18885 0.20651 0.21181 0.21785 0.22852 0.23041 0.23505 0.24096 0.24783 0.26086 0.26740 0.28448 0.29193 0.30057 0.32575 0.34332 0.36897 0.38092 0.38834 0.39540 0.41286 0.41694 0.44220 0.46201 0.48188 0.50358 0.50856 0.51825 0.52789 0.53957 0.54796 0.55195 0.56211 0.57683 0.58941 0.61062 0.61467 0.62144 0.62374 0.63823 0.64483 0.65896 0.67277 0.68210 0.70694 0.70817 0.71356 0.72683 0.73657 0.74417 0.75712 0.76435 0.76741 0.77327 0.78475 0.78995 0.79763 0.80515 0.81202 0.81688 0.82747 0.83309 0.84761 0.85168 0.87132 0.88612 0.90721 0.92259 0.92570 0.94919 0.96785 0.96992 1.01211 1.02583 1.04811 1.06028 1.08424 1.10300 1.12301 1.13278 1.16016 1.17012 1.19597 1.21422 1.21624 1.23269 1.24510 1.26677 1.27863 1.28804 1.31430 1.32383 1.36582 1.36838 1.37161 1.40413 1.41985 1.43368 1.44502 1.47900 1.51072 1.52741 1.54219 1.55825 1.58147 1.62079 1.63340 1.64631 1.66214 1.67196 1.71594 1.73248 1.76404 1.76663 1.78090 1.79896 1.80556 1.82137 1.82662 1.84235 1.85770 1.86893 1.88045 1.88201 1.88948 1.89490 1.93274 1.94721 1.96198 1.96509 1.96589 1.99103 1.99478 2.00273 2.02557 2.03414 2.04254 2.04958 2.07382 2.07828 2.09327 2.10499 2.10897 2.12642 2.13626 2.15130 2.15918 2.17776 2.19569 2.20905 2.23545 2.25778 2.29772 2.30782 2.32342 2.34804 2.35973 2.38056 2.42234 2.42879 2.44228 2.45758 2.48362 2.49848 2.51565 2.56261 2.57364 2.60780 2.63191 2.64324 2.71700 2.73679 2.75788 2.76794 2.78023 2.80152 2.82244 2.83017 2.86173 2.87581 2.89169 2.90384 2.90786 2.92183 2.93565 2.97303 2.98862 2.99477 3.00624 3.02742 3.04319 3.10426 3.12467 3.15918 3.19387 3.23453 3.24669 3.30905 3.36436 3.41745 3.47962 3.51739 3.60297 3.61889 3.62881 3.72071 -19.25336 -14.53299 -14.51376 -14.38359 -14.37900 -10.36456 -10.36212 -10.36195 -10.32567 -10.29625 -10.27152 -10.26634 -10.24582 -6.81338 -1.16151 -1.11656 -1.02039 -0.97427 -0.89068 -0.88239 -0.80638 -0.76620 -0.76282 -0.74541 -0.73447 -0.67650 -0.62989 -0.60486 -0.60191 -0.59458 -0.56893 -0.56106 -0.55637 -0.54827 -0.54205 -0.52378 -0.51131 -0.47485 -0.47042 -0.45683 -0.43153 -0.42549 -0.42231 -0.40785 -0.39277 -0.38888 -0.36386 -0.34622 -0.33719 -0.31459 -0.20653 0.07502 0.07883 0.08539 0.11134 0.15244 0.15726 0.16591 0.17298 0.18810 0.18978 0.20912 0.21296 0.22107 0.22949 0.23053 0.23678 0.24197 0.24831 0.26238 0.26924 0.28590 0.29440 0.30239 0.32682 0.34938 0.37178 0.38743 0.39068 0.39707 0.41431 0.41860 0.44408 0.46592 0.48597 0.50497 0.50998 0.51909 0.53025 0.54053 0.54996 0.55395 0.56535 0.58032 0.59176 0.61604 0.62135 0.62620 0.63324 0.64298 0.64522 0.66425 0.67483 0.68310 0.70824 0.70902 0.72150 0.72724 0.73960 0.74704 0.75888 0.76822 0.76923 0.77679 0.78679 0.79172 0.79822 0.80724 0.81244 0.81862 0.82892 0.83434 0.85074 0.85501 0.87270 0.88713 0.90806 0.92355 0.92621 0.94958 0.96986 0.97321 1.01368 1.02649 1.04854 1.06130 1.08485 1.10359 1.12583 1.13354 1.16234 1.17436 1.19801 1.21515 1.21950 1.23325 1.24660 1.26906 1.28042 1.29018 1.31568 1.32632 1.36610 1.37312 1.37433 1.40754 1.42075 1.43568 1.44758 1.47965 1.51302 1.52987 1.54492 1.55924 1.58527 1.62282 1.63479 1.65106 1.66304 1.67517 1.72231 1.73442 1.76482 1.76809 1.78121 1.80163 1.80679 1.82342 1.82723 1.84320 1.85909 1.86979 1.88248 1.88263 1.89170 1.89542 1.94925 1.95028 1.96313 1.96628 1.97033 1.99537 1.99590 2.00525 2.02957 2.03660 2.04537 2.05452 2.07652 2.08974 2.09602 2.10533 2.11026 2.12798 2.13846 2.15312 2.16313 2.18125 2.20444 2.21329 2.24192 2.27739 2.29875 2.30839 2.32634 2.34837 2.36213 2.38405 2.42397 2.43062 2.44438 2.45773 2.48471 2.50087 2.51769 2.56543 2.57451 2.60828 2.63305 2.64964 2.72538 2.73687 2.76262 2.76931 2.78037 2.80191 2.82299 2.83054 2.86324 2.87810 2.89229 2.90432 2.91076 2.92540 2.93623 2.97924 2.99193 2.99966 3.00722 3.03037 3.04744 3.10439 3.12511 3.16271 3.20397 3.23919 3.25272 3.31000 3.36457 3.41764 3.48222 3.52192 3.60308 3.61902 3.63623 3.72074 2-A. -1.98400888e+00 -5.43231222e-01 2.41064010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0428 -1.3808 0.6127 5.2642 -65.3407 -91.3300 -74.4941 9.0703 -0.7442 -2.3566 11.7142 -14.2751 2.5608 9.0703 -0.7442 -2.3566 -42.2174 4.0892 0.1551 -9.7311 -19.8092 -5.2080 -19.6611 1.5100 4.8277 8.0462 -1908.1308 -1079.5363 -420.7048 55.4341 -17.7179 35.5494 16.6421 -12.1734 7.3557 -574.5268 -387.5716 -250.9188 -24.8740 -10.9299 22.4326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -631.6691687 0.753958 0. 0.750012 6.201E-9 7.583E-6 9.118825,-11.1421832,2.0233583,-6.0720465,-0.8681794,1.2602845 C01 [X(C8H14B1N4O1)] 1.9995529 -0.4692252 -0.2666815 -0.000011582 -0.000017317 0.000024034 0.000001946 0.000001356 -0.000013982 -0.000008138 0.000001192 -0.000002501 0.000007823 0.000006397 -0.000000989 -0.000015698 0.000005503 0.000003768 0.000000391 0.000006209 -0.000002226 0.000000483 -0.000001250 0.000001926 -0.000001046 -0.000004524 0.000000102 0.000005014 0.000009611 -0.000002652 0.000005000 -0.000010575 -0.000004217 0.000004267 0.000000429 -0.000000121 -0.000000939 -0.000000982 -0.000000325 0.000001641 -0.000001468 0.000001960 0.000001764 -0.000000366 0.000000476 -0.000001347 0.000001905 0.000001508 -0.000001772 0.000003187 0.000006684 -0.000002763 -0.000002753 0.000003612 -0.000000680 -0.000001006 0.000001586 -0.000002726 -0.000000504 0.000000296 -0.000007872 0.000022286 -0.000012851 -0.000007706 0.000019325 -0.000007428 0.000006494 -0.000020545 0.000004469 0.000005613 -0.000009386 0.000008570 -0.000001457 -0.000002194 -0.000003750 0.000014771 -0.000012135 -0.000009997 0.000005801 0.000010552 0.000006580 -0.000004278 0.000001016 -0.000003619 0.000006997 -0.000003962 -0.000000913 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:1.4,-.1498,-.2193;2.398,-.6499,-.9662;3.5486,-.8033,-.2122;3.2343,-.3855,1.0445;1.9163,.003,.9976;2.2997,-.8696,-1.9488;4.476,-1.1903,-.6228;3.8391,-.3385,1.9445;1.2467,.3817,1.6883;-1.006,-.831,-1.279;-1.91,-.3664,-1.7117;-.4204,-1.199,-2.1428;-1.3574,-1.9995,-.4237;-.5662,-2.6911,-.1104;-2.274,-1.8652,.5864;-3.4546,-1.1657,.288;-3.275,-.0852,.1446;-3.9394,-1.5665,-.6199;-4.1331,-1.2994,1.1414;-.1672,.3505,-.4767;-.839,2.6092,-.2873;-1.1282,2.0414,.8962;-.1602,1.7315,-1.1457;-.3948,1.8192,-2.1277;-.6534,.7061,.9608;-1.288,.0474,1.4048;-1.5715,2.5309,1.7646;-1.0179,3.6497,-.5653; Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 78 C1[X(C8H14BN4O)] 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 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:1.4,-.1498,-.2193;2.398,-.6499,-.9662;3.5486,-.8033,-.2122;3.2343,-.3855,1.0445;1.9163,.003,.9976;2.2997,-.8696,-1.9488;4.476,-1.1903,-.6228;3.8391,-.3385,1.9445;1.2467,.3817,1.6883;-1.006,-.831,-1.279;-1.91,-.3664,-1.7117;-.4204,-1.199,-2.1428;-1.3574,-1.9995,-.4237;-.5662,-2.6911,-.1104;-2.274,-1.8652,.5864;-3.4546,-1.1657,.288;-3.275,-.0852,.1446;-3.9394,-1.5665,-.6199;-4.1331,-1.2994,1.1414;-.1672,.3505,-.4767;-.839,2.6092,-.2873;-1.1282,2.0414,.8962;-.1602,1.7315,-1.1457;-.3948,1.8192,-2.1277;-.6534,.7061,.9608;-1.288,.0474,1.4048;-1.5715,2.5309,1.7646;-1.0179,3.6497,-.5653; 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_OMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 23 25 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 23 25 22 23 28 25 27 24 26 1.3431 1.3308 1.6651 1.3842 1.0117 1.3612 1.0856 1.3749 1.0853 1.0339 1.1047 1.1065 1.4901 1.6563 1.0965 1.3706 1.4043 1.1047 1.1045 1.0985 1.5345 1.5587 1.3441 1.4029 1.0918 1.4186 1.0909 1.0135 1.0167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 23 22 22 23 21 21 25 20 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 23 25 23 25 25 23 28 28 25 27 27 21 24 24 22 26 26 105.2479 136.4924 118.1639 110.8584 123.2861 125.8534 106.0785 122.9341 130.9872 106.058 130.5571 123.3849 111.756 113.6885 134.5555 105.495 111.2008 107.7101 108.1853 110.326 113.6251 119.2379 120.2599 109.4999 117.0294 112.2143 111.2836 107.0725 108.6405 108.6812 108.8616 109.7048 109.4856 102.6867 115.6638 116.8404 101.4298 112.2463 126.2678 121.3153 111.4491 126.7804 121.471 107.1046 119.9526 115.264 106.0917 116.7198 114.8911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 10 10 25 25 1 1 10 10 23 23 23 23 28 28 22 22 28 28 21 21 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 25 3 6 3 6 4 9 4 9 10 23 25 10 23 25 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 23 25 1 23 25 1 23 25 16 16 17 18 19 21 24 21 24 21 24 22 26 22 26 22 26 25 27 25 27 20 24 20 24 20 26 20 26 -0.3522 -179.8623 175.8302 -3.6798 0.2742 -179.6924 -176.7454 3.2879 51.5338 -76.3965 176.4387 -132.6447 99.4251 -7.7397 0.3008 -179.8006 179.7955 -0.3059 -0.122 179.8898 179.9907 0.0026 -0.0944 179.8627 179.8948 -0.1481 166.4686 -53.2268 51.0623 -168.6331 -71.8094 68.4952 -162.3412 -37.9263 81.384 -47.6733 76.7416 -163.9481 74.0144 -161.5707 -42.2604 45.0786 -171.1669 -70.1234 51.8559 170.7099 -120.0118 106.1438 115.4596 -18.3848 -11.9999 -145.8443 125.4725 -105.0599 -114.4444 15.0232 12.2472 141.7148 0.615 174.3509 -174.6551 -0.9192 7.8455 144.1371 -176.6177 -40.3261 -8.6219 -139.1436 177.2592 46.7375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00145 0.00207 0.00511 0.00551 0.00635 0.00672 0.00737 0.00880 0.01141 0.01235 0.01454 0.01666 0.01797 0.02075 0.02391 0.02452 0.03337 0.03642 0.03933 0.04405 0.04529 0.05128 0.05336 0.05757 0.06380 0.06686 0.07186 0.08321 0.08603 0.08806 0.09678 0.09844 0.10396 0.10576 0.10841 0.11093 0.11236 0.11523 0.12485 0.13547 0.15649 0.17763 0.18229 0.18652 0.19134 0.19832 0.21639 0.23611 0.23878 0.24251 0.25472 0.29368 0.29584 0.32165 0.32964 0.33078 0.33225 0.33954 0.34803 0.35651 0.35935 0.36396 0.36645 0.37018 0.38310 0.38457 0.40343 0.40439 0.41360 0.43935 0.46116 0.46390 0.47007 0.48607 0.49582 0.51722 0.55055 0.60811 Angle between quadratic step and forces= 72.63 degrees. 1 2 0.00045813 0.00000010 0.00000005 0.00000001 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 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 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 2.53804 2.51477 3.14656 2.61567 1.91181 2.57220 2.05146 2.59812 2.05096 1.95370 2.08759 2.09100 2.81594 3.12988 2.07217 2.59004 2.65370 2.08753 2.08714 2.07578 2.89972 2.94544 2.54005 2.65103 2.06313 2.68082 2.06153 1.91518 1.92130 1.83692 2.38224 2.06235 1.93484 2.15175 2.19656 1.85142 2.14561 2.28616 1.85106 2.27865 2.15347 1.95051 1.98424 2.34844 1.84123 1.94082 1.87990 1.88819 1.92555 1.98313 2.08109 2.09893 1.91113 2.04255 1.95851 1.94227 1.86877 1.89613 1.89684 1.89999 1.91471 1.91088 1.79222 2.01871 2.03925 1.77028 1.95907 2.20379 2.11735 1.94515 2.21274 2.12007 1.86933 2.09357 2.01174 1.85165 2.03714 2.00523 -0.00615 -3.13919 3.06882 -0.06423 0.00479 -3.13622 -3.08479 0.05738 0.89943 -1.33337 3.07944 -2.31509 1.73530 -0.13508 0.00525 -3.13811 3.13802 -0.00534 -0.00213 3.13967 3.14143 0.00004 -0.00165 3.13920 3.13976 -0.00258 2.90542 -0.92898 0.89121 -2.94320 -1.25331 1.19547 -2.83339 -0.66194 1.42042 -0.83206 1.33939 -2.86143 1.29180 -2.81994 -0.73758 0.78677 -2.98743 -1.22388 0.90506 2.97945 -2.09460 1.85256 2.01515 -0.32088 -0.20944 -2.54546 2.18991 -1.83364 -1.99743 0.26220 0.21375 2.47339 0.01073 3.04300 -3.04831 -0.01604 0.13693 2.51567 -3.08256 -0.70382 -0.15048 -2.42851 3.09376 0.81572 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00002 -0.00001 0.00002 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00001 0.00005 -0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00003 -0.00011 0.00007 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00000 0.00003 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00006 -0.00003 -0.00010 0.00012 0.00002 0.00003 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00005 -0.00003 0.00000 0.00023 0.00002 0.00005 0.00031 -0.00028 -0.00001 -0.00004 -0.00041 0.00022 -0.00014 0.00059 0.00051 0.00053 0.00023 0.00015 0.00017 -0.00004 -0.00010 -0.00032 -0.00037 0.00002 -0.00018 0.00008 -0.00011 0.00001 0.00049 0.00019 0.00067 0.00006 0.00007 0.00003 0.00004 0.00006 0.00007 -0.00043 -0.00044 -0.00028 -0.00043 -0.00044 -0.00028 -0.00046 -0.00046 -0.00030 0.00022 0.00021 -0.00036 -0.00037 -0.00038 0.00024 0.00032 0.00026 0.00034 0.00013 0.00021 -0.00017 0.00004 -0.00030 -0.00008 -0.00011 0.00010 0.00004 0.00017 0.00014 0.00027 -0.00012 -0.00020 -0.00021 -0.00030 0.00005 -0.00027 -0.00007 -0.00039 0.00001 -0.00001 -0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00001 0.00005 -0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00003 -0.00011 0.00007 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00000 0.00003 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00006 -0.00003 -0.00010 0.00012 0.00002 0.00003 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00005 -0.00003 0.00000 0.00023 0.00002 0.00005 0.00031 -0.00028 -0.00001 -0.00004 -0.00041 0.00022 -0.00014 0.00059 0.00051 0.00053 0.00023 0.00015 0.00017 -0.00004 -0.00010 -0.00032 -0.00037 0.00002 -0.00018 0.00008 -0.00011 0.00001 0.00049 0.00019 0.00067 0.00006 0.00007 0.00003 0.00004 0.00006 0.00007 -0.00043 -0.00044 -0.00028 -0.00043 -0.00044 -0.00028 -0.00046 -0.00046 -0.00030 0.00022 0.00021 -0.00036 -0.00037 -0.00038 0.00024 0.00032 0.00026 0.00034 0.00013 0.00021 -0.00017 0.00004 -0.00030 -0.00008 -0.00011 0.00010 0.00004 0.00017 0.00014 0.00027 -0.00012 -0.00020 -0.00021 -0.00030 0.00005 -0.00027 -0.00007 -0.00039 2.53804 2.51476 3.14652 2.61566 1.91181 2.57220 2.05146 2.59814 2.05096 1.95368 2.08759 2.09100 2.81595 3.12987 2.07217 2.59004 2.65370 2.08752 2.08714 2.07579 2.89966 2.94541 2.54007 2.65107 2.06312 2.68077 2.06153 1.91519 1.92128 1.83695 2.38213 2.06242 1.93482 2.15174 2.19659 1.85144 2.14563 2.28612 1.85106 2.27865 2.15348 1.95049 1.98426 2.34844 1.84124 1.94086 1.87990 1.88820 1.92554 1.98309 2.08106 2.09897 1.91114 2.04258 1.95851 1.94227 1.86879 1.89613 1.89685 1.89997 1.91465 1.91085 1.79212 2.01883 2.03927 1.77031 1.95903 2.20383 2.11734 1.94518 2.21271 2.12008 1.86934 2.09352 2.01171 1.85165 2.03737 2.00525 -0.00610 -3.13888 3.06854 -0.06424 0.00475 -3.13663 -3.08457 0.05724 0.90002 -1.33286 3.07997 -2.31486 1.73544 -0.13491 0.00521 -3.13822 3.13771 -0.00571 -0.00211 3.13949 3.14151 -0.00007 -0.00164 3.13968 3.13995 -0.00192 2.90549 -0.92891 0.89123 -2.94316 -1.25325 1.19554 -2.83382 -0.66238 1.42014 -0.83249 1.33896 -2.86171 1.29134 -2.82040 -0.73789 0.78699 -2.98722 -1.22424 0.90469 2.97907 -2.09436 1.85288 2.01541 -0.32054 -0.20930 -2.54525 2.18974 -1.83360 -1.99773 0.26212 0.21364 2.47349 0.01078 3.04317 -3.04816 -0.01577 0.13681 2.51546 -3.08277 -0.70412 -0.15043 -2.42879 3.09369 0.81533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002100 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.261416e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 266 A 266 448 280 52 51 904.0004773661 28 28 28 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 -0.0210249376 0.000000 1.343070 0.000000 2.245785 1.384151 0.000000 2.239976 2.193671 1.361151 0.000000 1.330759 2.124821 2.185930 1.374868 0.000000 2.078170 1.011688 2.140040 3.172977 3.096787 0.000000 3.272216 2.174449 1.085584 2.229252 3.256083 2.568536 0.000000 3.266022 3.262766 2.225250 1.085323 2.170336 4.220115 2.778862 0.000000 1.986271 3.071836 3.211714 2.225676 1.033852 3.987947 4.270971 2.702752 0.000000 2.715778 3.423084 4.677904 4.855596 3.797130 3.373117 5.532812 5.840209 3.917950 0.000000 3.637330 4.381204 5.677644 5.836169 4.702936 4.246347 6.530392 6.813281 4.699466 1.104704 0.000000 2.848527 3.103092 4.431313 4.917028 4.094754 2.746889 5.126941 5.965679 4.467128 1.106508 1.760071 0.000000 3.326537 4.027202 5.054112 5.083644 4.092291 4.120356 5.892626 5.947285 4.112392 1.490130 2.152087 2.115189 0.000000 3.214943 3.699382 4.528353 4.592735 3.827394 3.861548 5.285771 5.400392 3.995556 2.240335 3.126388 2.525514 1.096545 0.000000 4.134007 5.071014 5.972305 5.721940 4.606314 5.323357 6.890650 6.445589 4.319544 2.481406 2.767738 3.365727 1.370588 2.020960 0.000000 4.985613 6.007634 7.030377 6.776572 5.542200 6.180902 7.982791 7.525046 5.143718 2.926318 2.650213 3.887918 2.366398 3.290606 1.404277 0.000000 4.689554 5.808202 6.870521 6.578020 5.261625 6.006278 7.866909 7.342602 4.800704 2.780516 2.321263 3.823749 2.768460 3.767344 2.089323 1.104671 0.000000 5.538667 6.412727 7.537858 7.458345 6.274491 6.417121 8.423878 8.281877 6.001619 3.095289 2.598303 3.852005 2.625450 3.592042 2.077933 1.104468 1.794461 0.000000 5.812777 6.893411 7.815829 7.424482 6.189699 7.149558 8.788734 8.069984 5.662848 3.982085 3.735409 4.957833 3.262552 4.028217 2.020971 1.098456 1.790038 1.791892 0.000000 1.665088 2.796480 3.899737 3.798109 2.575880 3.121121 4.894341 4.731483 2.586008 1.656261 2.253164 2.289269 2.634734 3.089481 3.237054 3.700147 3.199148 4.233872 4.590157 0.000000 3.553834 4.643313 5.558880 5.228117 4.004291 4.971348 6.541996 5.962679 3.635176 3.584174 3.468498 4.256793 4.639734 5.310262 4.779424 4.628469 3.657979 5.211561 5.307540 2.364079 0.000000 3.526695 4.810966 5.585064 4.994280 3.665229 5.321556 6.645172 5.606811 3.003645 3.605170 3.634604 4.498504 4.257141 4.870905 4.082949 4.008501 3.113908 4.818606 4.500110 2.380689 1.344139 0.000000 2.613745 3.499635 4.588192 4.560841 3.448643 3.669056 5.504981 5.461525 3.439901 2.701696 2.789832 3.106334 3.984259 4.560238 4.517110 4.615430 3.829765 5.043391 5.495552 1.534467 1.402863 2.280899 0.000000 3.277240 3.904512 5.108509 5.300397 4.290383 3.810802 5.920038 6.258135 4.395812 2.849057 2.691755 3.018297 4.290964 4.943846 4.946968 4.909955 4.133485 5.128455 5.864113 2.221399 2.051518 3.119547 1.013468 0.000000 2.518314 3.855280 4.616414 4.038924 2.664418 4.435107 5.693466 4.716100 2.060341 2.739305 3.141945 3.649095 3.119694 3.563184 3.062387 3.435572 2.857448 4.296663 4.020337 1.558661 2.283368 1.418626 2.394145 3.293146 0.000000 3.146681 4.437760 5.170144 4.557142 3.230296 4.995914 6.234283 5.169785 2.572271 2.837929 3.204836 3.858907 2.745460 3.211839 2.302176 2.722740 2.356692 3.705979 3.158839 2.210921 3.102841 2.064058 3.257752 4.051628 1.016708 0.000000 4.466724 5.773287 6.421788 5.667371 4.375232 6.351291 7.491255 6.126982 3.544954 4.570027 4.537996 5.523032 5.035667 5.638698 4.605089 4.403553 3.517124 5.299169 4.649874 3.427745 2.180078 1.090913 3.331721 4.128077 2.195107 2.525381 0.000000 4.516876 5.505925 6.387972 6.079088 4.934586 5.774494 7.322000 6.767169 4.570198 4.537176 4.270740 5.133709 5.661121 6.373119 5.772200 5.463900 4.421348 5.978924 6.091913 3.408248 1.091764 2.175974 2.179921 2.485998 3.335626 4.114726 2.643212 0.000000 C8H14BN4O(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 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.3851,-.1447,.194;-2.3683,-.7048,.9176;-3.5114,-.8663,.154;-3.2075,-.3911,-1.0848;-1.9029,.0377,-1.0182;-2.2655,-.9585,1.8915;-4.4269,-1.2984,.546;-3.8112,-.3293,-1.9846;-1.2441,.4638,-1.6915;1.0389,-.7879,1.2362;1.9264,-.3112,1.6897;.4634,-1.2072,2.0831;1.4301,-1.911,.3384;.6626,-2.6153,-.0039;2.3446,-1.7089,-.6623;3.5011,-.9836,-.333;3.2863,.0843,-.1494;3.9963,-1.4029,.5607;4.1858,-1.0628,-1.1883;.1644,.3957,.4762;.7633,2.6804,.3753;1.0738,2.1677,-.8279;.1111,1.7492,1.1971;.3402,1.8069,2.1827;.6426,.8213,-.9449;1.2993,.2007,-1.4112;1.5032,2.7039,-1.6753;.9077,3.7148,.6933; 0.9958595 0.5252308 0.4277004 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -631.669168684691 -631.669168685 1 0.7540 6.250948098036e+02 -3.277367534181e+03 1.116624103264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572700090 LenY= 1572621249 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. 0.7540 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8422 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.54D-14 1.15D-09 XBig12= 1.18D+02 2.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.54D-14 1.15D-09 XBig12= 1.52D+01 3.56D-01. 84 vectors produced by pass 2 Test12= 2.54D-14 1.15D-09 XBig12= 2.88D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 2.54D-14 1.15D-09 XBig12= 4.91D-03 8.16D-03. 84 vectors produced by pass 4 Test12= 2.54D-14 1.15D-09 XBig12= 6.87D-05 7.02D-04. 84 vectors produced by pass 5 Test12= 2.54D-14 1.15D-09 XBig12= 6.63D-07 8.11D-05. 84 vectors produced by pass 6 Test12= 2.54D-14 1.15D-09 XBig12= 5.91D-09 7.07D-06. 49 vectors produced by pass 7 Test12= 2.54D-14 1.15D-09 XBig12= 4.38D-11 4.46D-07. 5 vectors produced by pass 8 Test12= 2.54D-14 1.15D-09 XBig12= 3.62D-13 4.95D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.15D-09 XBig12= 3.74D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 645 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.469 12.640 112.368 -3.182 -2.323 115.229 131.472 12.043 120.234 -7.000 -0.774 147.110 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 C N C C N H H H H C H H C H O C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 14 1 14 1 1 1 -0.00118 -0.00037 0.00000 -0.00007 0.00001 0.00002 0.00000 0.00004 0.00008 -0.02490 0.00697 0.00388 0.27282 -0.00841 0.05138 0.00772 0.00165 0.00205 -0.00037 0.05364 0.00031 0.00027 0.00367 0.00017 -0.00057 0.00015 -0.00008 0.00026 -1.32729 -0.11885 0.00339 -0.07308 0.00446 0.10582 0.01975 0.17329 0.34309 -27.99683 31.13449 17.32519 306.70405 -37.57695 -31.14875 8.67881 7.39303 9.15714 -1.65414 76.93678 0.34495 0.30654 1.18648 0.77253 -0.18287 0.66919 -0.34793 1.16611 -0.47361 -0.04241 0.00121 -0.02608 0.00159 0.03776 0.00705 0.06183 0.12242 -9.98996 11.10956 6.18206 109.43963 -13.40839 -11.11465 3.09681 2.63802 3.26749 -0.59024 27.45296 0.12309 0.10938 0.42336 0.27566 -0.06525 0.23878 -0.12415 0.41610 -0.44274 -0.03964 0.00113 -0.02438 0.00149 0.03530 0.00659 0.05780 0.11444 -9.33874 10.38535 5.77906 102.30546 -12.53432 -10.39010 2.89494 2.46605 3.05449 -0.55176 25.66335 0.11506 0.10225 0.39577 0.25769 -0.06100 0.22322 -0.11606 0.38897 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 0.004913 0.003799 0.001989 0.001649 0.001181 0.002876 0.001294 0.000891 0.000754 -0.014762 -0.006730 -0.001562 -0.045583 0.016213 -0.162626 0.007804 0.000224 0.013070 0.006367 -0.008680 -0.003287 -0.000535 -0.002675 -0.002802 0.010552 -0.005344 -0.001147 -0.000988 -0.000078 -0.002132 -0.000989 -0.000862 -0.001570 -0.001590 -0.000631 -0.000550 -0.000519 0.049021 0.008464 -0.005975 0.027088 0.014485 0.179359 0.001816 0.004710 -0.006325 -0.003713 0.016958 0.003917 0.001490 0.018547 0.001849 -0.000899 0.004845 0.001533 0.001809 -0.004835 -0.001667 -0.001001 -0.000787 0.000389 -0.001286 -0.000663 -0.000341 -0.000236 -0.034259 -0.001734 0.007537 0.018495 -0.030698 -0.016733 -0.009620 -0.004934 -0.006746 -0.002655 -0.008278 -0.000630 -0.000955 -0.015873 0.000953 -0.009653 0.000499 -0.000386 -0.000820 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 -0.003777 -0.001056 -0.000401 -0.000711 -0.002015 -0.000722 -0.000123 -0.000376 -0.001920 -0.050241 0.005226 -0.005640 -0.465853 0.039243 -0.258574 0.018303 0.008100 0.006710 0.004018 -0.029931 -0.000145 0.000126 -0.025446 -0.001610 -0.004440 -0.002659 0.000074 -0.000048 0.000259 -0.000604 0.000090 0.000836 0.002735 -0.001861 -0.000035 0.000697 0.002115 0.003363 0.004265 -0.012512 0.479225 0.044732 0.229383 -0.005967 -0.001244 0.001770 -0.005217 0.016961 -0.000364 0.001376 -0.006604 -0.000394 0.003833 -0.000145 -0.000122 -0.000040 0.000138 0.000179 -0.000045 -0.000210 -0.002986 0.000280 0.000005 -0.000155 -0.001467 -0.001968 0.011736 0.006082 -0.503733 0.005260 -0.391626 -0.001623 -0.001361 0.000149 -0.002470 -0.026068 -0.001101 -0.001810 0.007474 0.003336 -0.003024 -0.007201 -0.001407 0.000025 -0.054 -0.0714 0.996 0.4704 0.878 0.0885 0.8808 -0.4733 0.0139 -0.0049 -0.0021 0.0069 -0.652 -0.28 0.932 -0.233 -0.1 0.333 -0.217 -0.093 0.311 1 C 13 0.157 0.98 -0.1225 0.1275 0.1029 0.9865 0.9793 -0.1705 -0.1088 -0.0023 -0.0017 0.004 -0.09 -0.067 0.156 -0.032 -0.024 0.056 -0.03 -0.022 0.052 2 N 14 0.0989 0.8625 0.4963 -0.0922 -0.4887 0.8676 0.9908 -0.1315 0.0312 -0.0011 -0.001 0.002 -0.142 -0.132 0.274 -0.051 -0.047 0.098 -0.047 -0.044 0.092 3 C 13 0.3703 0.7213 -0.5853 -0.0644 0.6485 0.7585 0.9267 -0.2432 0.2866 -0.0011 -0.001 0.0021 -0.142 -0.139 0.281 -0.051 -0.05 0.1 -0.047 -0.046 0.094 4 C 13 0.0089 0.8126 0.5827 0.7738 0.3635 -0.5187 0.6333 -0.4555 0.6256 -0.0037 -0.0016 0.0053 -0.144 -0.062 0.206 -0.051 -0.022 0.073 -0.048 -0.021 0.069 5 N 14 0.3553 -0.0118 0.9347 0.1395 0.9894 -0.0405 0.9243 -0.1448 -0.3531 -0.002 -0.0017 0.0037 -1.065 -0.909 1.974 -0.38 -0.324 0.704 -0.355 -0.303 0.658 6 H 1 0.0117 -0.0985 0.9951 0.065 0.9931 0.0975 0.9978 -0.0636 -0.018 -7.0E-4 -6.0E-4 0.0013 -0.354 -0.341 0.695 -0.126 -0.122 0.248 -0.118 -0.114 0.232 7 H 1 -0.4535 -0.475 0.7541 -0.028 0.8533 0.5207 0.8908 -0.215 0.4002 -7.0E-4 -6.0E-4 0.0013 -0.354 -0.337 0.691 -0.126 -0.12 0.246 -0.118 -0.112 0.23 8 H 1 0.7279 0.4585 -0.5098 0.0024 0.7418 0.6706 0.6856 -0.4894 0.5389 -0.0019 -0.0019 0.0038 -1.033 -0.987 2.021 -0.369 -0.352 0.721 -0.345 -0.329 0.674 9 H 1 0.8561 0.4633 -0.2291 0.1867 0.1362 0.9729 -0.4819 0.8757 -0.0301 -0.0428 -0.0339 0.0767 -5.75 -4.548 10.298 -2.052 -1.623 3.674 -1.918 -1.517 3.435 10 C 13 -0.4613 -0.3825 0.8006 0.8476 -0.4566 0.2703 0.2622 0.8033 0.5348 -0.0098 -0.0082 0.018 -5.228 -4.367 9.595 -1.866 -1.558 3.424 -1.744 -1.457 3.201 11 H 1 0.8082 0.423 0.4098 -0.1979 0.8504 -0.4875 -0.5547 0.3129 0.7709 -0.0109 -0.0081 0.019 -5.794 -4.348 10.142 -2.067 -1.552 3.619 -1.933 -1.45 3.383 12 H 1 -0.6627 0.1218 0.7389 0.5075 0.7986 0.3236 0.5507 -0.5894 0.591 -0.4943 -0.4731 0.9674 -66.333 -63.482 129.815 -23.669 -22.652 46.321 -22.126 -21.175 43.302 13 C 13 -0.5716 0.2403 0.7845 -0.3603 0.7855 -0.5031 0.7372 0.5702 0.3624 -0.0617 -0.0069 0.0686 -32.909 -3.671 36.581 -11.743 -1.31 13.053 -10.977 -1.225 12.202 14 H 1 -0.5628 0.3014 0.7697 0.7248 0.6276 0.2842 -0.3974 0.7178 -0.5717 -0.3378 -0.2966 0.6344 24.446 21.461 -45.907 8.723 7.658 -16.381 8.154 7.159 -15.313 15 O 17 -0.6188 0.62 -0.4824 -0.2024 0.4675 0.8605 0.759 0.6301 -0.1637 -0.0152 -0.0091 0.0243 -2.038 -1.221 3.259 -0.727 -0.436 1.163 -0.68 -0.407 1.087 16 C 13 0.7933 -0.5768 0.1946 -0.088 0.2076 0.9743 0.6024 0.79 -0.1139 -0.006 -0.0051 0.0111 -3.186 -2.727 5.913 -1.137 -0.973 2.11 -1.063 -0.91 1.972 17 H 1 -0.3061 0.924 0.2292 -0.0046 -0.2422 0.9702 0.952 0.2959 0.0784 -0.0085 -0.0068 0.0153 -4.541 -3.623 8.164 -1.62 -1.293 2.913 -1.515 -1.209 2.723 18 H 1 0.0441 0.7395 0.6717 0.5125 -0.5939 0.6202 0.8575 0.3169 -0.4052 -0.0057 -0.0046 0.0103 -3.05 -2.455 5.505 -1.088 -0.876 1.964 -1.017 -0.819 1.836 19 H 1 0.8245 0.5647 0.0366 -0.2841 0.3572 0.8897 -0.4894 0.744 -0.455 -0.0284 -0.0242 0.0526 -4.867 -4.137 9.004 -1.737 -1.476 3.213 -1.624 -1.38 3.003 20 B 11 0.9879 0.0423 0.1492 -0.1549 0.219 0.9634 -0.0081 0.9748 -0.2229 -0.0033 -8.0E-4 0.0042 -0.449 -0.11 0.56 -0.16 -0.039 0.2 -0.15 -0.037 0.187 21 C 13 -0.5181 0.3529 0.7791 0.8335 0.4129 0.3672 -0.1921 0.8397 -0.508 -0.0027 1.0E-4 0.0026 -0.361 0.018 0.343 -0.129 0.006 0.122 -0.12 0.006 0.114 22 C 13 0.7852 0.4281 0.4474 -0.2867 -0.389 0.8755 -0.5488 0.8157 0.1827 -0.0203 -0.017 0.0373 -0.783 -0.657 1.44 -0.28 -0.234 0.514 -0.261 -0.219 0.48 23 N 14 0.879 0.4147 -0.2354 0.4391 -0.5113 0.7388 -0.1861 0.7527 0.6315 -0.0035 -0.0016 0.005 -1.844 -0.848 2.692 -0.658 -0.303 0.961 -0.615 -0.283 0.898 24 H 1 -0.1232 0.237 0.9637 0.3724 0.9111 -0.1764 0.9199 -0.3371 0.2005 -0.0109 -0.0021 0.013 -0.42 -0.082 0.502 -0.15 -0.029 0.179 -0.14 -0.027 0.167 25 N 14 0.7751 0.447 0.4466 -0.6183 0.3912 0.6817 -0.13 0.8045 -0.5796 -0.007 -0.0035 0.0105 -3.714 -1.868 5.582 -1.325 -0.667 1.992 -1.239 -0.623 1.862 26 H 1 0.7547 0.2829 0.5919 -0.6551 0.374 0.6565 0.0356 0.8832 -0.4676 -0.0012 -0.0011 0.0023 -0.648 -0.569 1.217 -0.231 -0.203 0.434 -0.216 -0.19 0.406 27 H 1 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT5297.500S 2024-09-23T14:28:06.000 -19.25666 -14.53299 -14.51377 -14.38364 -14.37922 -10.36456 -10.36212 -10.36194 -10.32570 -10.30733 -10.27151 -10.26636 -10.24582 -6.81449 -1.16153 -1.12648 -1.02040 -0.97466 -0.89101 -0.88249 -0.81961 -0.76840 -0.76315 -0.74627 -0.73522 -0.67695 -0.64243 -0.60597 -0.60218 -0.59468 -0.56968 -0.56219 -0.56107 -0.54935 -0.54738 -0.53284 -0.51780 -0.47598 -0.47100 -0.46061 -0.43752 -0.43092 -0.42533 -0.41098 -0.40581 -0.39039 -0.37224 -0.35303 -0.34328 -0.31567 -0.22525 -0.19168 0.07600 0.08458 0.11124 0.15222 0.15712 0.16585 0.17295 0.18697 0.18885 0.20651 0.21181 0.21785 0.22852 0.23041 0.23505 0.24096 0.24783 0.26086 0.26740 0.28448 0.29193 0.30057 0.32575 0.34332 0.36897 0.38092 0.38834 0.39540 0.41286 0.41694 0.44220 0.46201 0.48188 0.50358 0.50856 0.51825 0.52789 0.53957 0.54796 0.55195 0.56211 0.57683 0.58941 0.61062 0.61467 0.62144 0.62374 0.63823 0.64483 0.65896 0.67277 0.68210 0.70694 0.70817 0.71356 0.72683 0.73657 0.74417 0.75712 0.76435 0.76741 0.77327 0.78475 0.78995 0.79763 0.80515 0.81202 0.81688 0.82747 0.83309 0.84761 0.85168 0.87132 0.88612 0.90721 0.92259 0.92570 0.94919 0.96785 0.96992 1.01211 1.02583 1.04811 1.06028 1.08424 1.10300 1.12301 1.13278 1.16016 1.17012 1.19597 1.21422 1.21624 1.23269 1.24510 1.26677 1.27863 1.28804 1.31430 1.32383 1.36582 1.36838 1.37161 1.40413 1.41985 1.43368 1.44502 1.47900 1.51072 1.52741 1.54219 1.55825 1.58147 1.62079 1.63340 1.64631 1.66214 1.67196 1.71594 1.73248 1.76404 1.76663 1.78090 1.79896 1.80556 1.82137 1.82662 1.84235 1.85770 1.86893 1.88045 1.88201 1.88948 1.89490 1.93274 1.94721 1.96198 1.96509 1.96589 1.99103 1.99478 2.00273 2.02557 2.03414 2.04254 2.04958 2.07382 2.07828 2.09327 2.10499 2.10897 2.12642 2.13626 2.15130 2.15918 2.17776 2.19569 2.20905 2.23545 2.25778 2.29772 2.30782 2.32342 2.34804 2.35973 2.38056 2.42234 2.42879 2.44228 2.45758 2.48362 2.49848 2.51565 2.56261 2.57364 2.60780 2.63191 2.64324 2.71700 2.73679 2.75788 2.76794 2.78023 2.80152 2.82244 2.83017 2.86173 2.87581 2.89169 2.90384 2.90786 2.92183 2.93565 2.97303 2.98862 2.99477 3.00624 3.02742 3.04319 3.10426 3.12467 3.15918 3.19387 3.23453 3.24669 3.30905 3.36436 3.41745 3.47962 3.51739 3.60297 3.61889 3.62881 3.72071 -19.25336 -14.53299 -14.51376 -14.38359 -14.37900 -10.36456 -10.36212 -10.36195 -10.32567 -10.29625 -10.27152 -10.26634 -10.24582 -6.81338 -1.16151 -1.11656 -1.02039 -0.97427 -0.89068 -0.88239 -0.80638 -0.76620 -0.76282 -0.74541 -0.73447 -0.67650 -0.62989 -0.60486 -0.60191 -0.59458 -0.56893 -0.56106 -0.55637 -0.54827 -0.54205 -0.52378 -0.51131 -0.47485 -0.47042 -0.45683 -0.43153 -0.42549 -0.42231 -0.40785 -0.39277 -0.38888 -0.36386 -0.34622 -0.33719 -0.31459 -0.20653 0.07502 0.07883 0.08539 0.11134 0.15244 0.15726 0.16591 0.17298 0.18810 0.18978 0.20912 0.21296 0.22107 0.22949 0.23053 0.23678 0.24197 0.24831 0.26238 0.26924 0.28590 0.29440 0.30239 0.32682 0.34938 0.37178 0.38743 0.39068 0.39707 0.41431 0.41860 0.44408 0.46592 0.48597 0.50497 0.50998 0.51909 0.53025 0.54053 0.54996 0.55395 0.56535 0.58032 0.59176 0.61604 0.62135 0.62620 0.63324 0.64298 0.64522 0.66425 0.67483 0.68310 0.70824 0.70902 0.72150 0.72724 0.73960 0.74704 0.75888 0.76822 0.76923 0.77679 0.78679 0.79172 0.79822 0.80724 0.81244 0.81862 0.82892 0.83434 0.85074 0.85501 0.87270 0.88713 0.90806 0.92355 0.92621 0.94958 0.96986 0.97321 1.01368 1.02649 1.04854 1.06130 1.08485 1.10359 1.12583 1.13354 1.16234 1.17436 1.19801 1.21515 1.21950 1.23325 1.24660 1.26906 1.28042 1.29018 1.31568 1.32632 1.36610 1.37312 1.37433 1.40754 1.42075 1.43568 1.44758 1.47965 1.51302 1.52987 1.54492 1.55924 1.58527 1.62282 1.63479 1.65106 1.66304 1.67517 1.72231 1.73442 1.76482 1.76809 1.78121 1.80163 1.80679 1.82342 1.82723 1.84320 1.85909 1.86979 1.88248 1.88263 1.89170 1.89542 1.94925 1.95028 1.96313 1.96628 1.97033 1.99537 1.99590 2.00525 2.02957 2.03660 2.04537 2.05452 2.07652 2.08974 2.09602 2.10533 2.11026 2.12798 2.13846 2.15312 2.16313 2.18125 2.20444 2.21329 2.24192 2.27739 2.29875 2.30839 2.32634 2.34837 2.36213 2.38405 2.42397 2.43062 2.44438 2.45773 2.48471 2.50087 2.51769 2.56543 2.57451 2.60828 2.63305 2.64964 2.72538 2.73687 2.76262 2.76931 2.78037 2.80191 2.82299 2.83054 2.86324 2.87810 2.89229 2.90432 2.91076 2.92540 2.93623 2.97924 2.99193 2.99966 3.00722 3.03037 3.04744 3.10439 3.12511 3.16271 3.20397 3.23919 3.25272 3.31000 3.36457 3.41764 3.48222 3.52192 3.60308 3.61902 3.63623 3.72074 2-A. -1.98400898e+00 -5.43231140e-01 2.41065018e-01 1.35469027e+02 1.26396693e+01 1.12367830e+02 -3.18153118e+00 -2.32340775e+00 1.15228501e+02 -15.2984 -9.5620 -0.0008 0.0003 0.0004 3.9346 28.9560 56.7783 69.1684 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8033 56.6979 69.1264 91.8865 117.0796 134.3822 151.7188 201.9272 244.8239 264.5761 304.7629 329.9891 368.0698 415.9729 456.4777 528.3217 536.0054 577.8482 636.6780 666.9648 687.3420 695.7063 706.5615 724.9032 742.2188 773.8156 813.9723 845.0088 864.5187 879.6218 896.9891 933.6810 942.3054 948.2213 991.5184 1019.0228 1023.9788 1051.9023 1071.1289 1087.0795 1116.4508 1123.0353 1146.8763 1158.0016 1170.3060 1185.7703 1198.1003 1229.5851 1259.5969 1290.2086 1309.1591 1331.4023 1370.6867 1388.9707 1402.4833 1442.7555 1450.3414 1471.5942 1487.4444 1502.2474 1516.2399 1560.8184 1641.7392 1716.7945 3011.6821 3021.3749 3076.4811 3096.4256 3156.9354 3163.1054 3215.7002 3242.6672 3301.1462 3321.2878 3376.4014 3596.0258 3629.1711 3697.2788 4.5140 3.8048 4.2987 3.1492 3.8390 3.3309 4.0931 1.5207 4.0608 2.0981 6.1278 2.1994 2.9893 3.2566 1.9482 1.8038 2.3687 3.2163 3.4837 2.0198 1.1987 1.9325 1.7512 1.7011 1.2938 3.4852 1.7133 5.5846 1.3316 1.3954 2.8073 3.3757 1.2843 2.7036 2.5002 3.0977 2.7146 1.8788 2.0415 1.6445 1.5630 1.9771 1.5841 1.2659 1.3920 1.3063 1.7992 1.4655 3.4408 1.4476 3.6234 1.4393 1.9131 1.7591 1.3555 3.1543 1.2315 1.1197 1.1317 1.0611 5.8056 5.7989 3.8908 5.5125 1.0373 1.0604 1.1000 1.1066 1.1016 1.0895 1.0870 1.1072 1.0930 1.1120 1.0839 1.0760 1.0765 1.0828 0.0022 0.0072 0.0121 0.0157 0.0310 0.0354 0.0555 0.0365 0.1434 0.0865 0.3353 0.1411 0.2386 0.3320 0.2392 0.2966 0.4010 0.6328 0.8320 0.5294 0.3337 0.5511 0.5151 0.5267 0.4199 1.2296 0.6688 2.3494 0.5864 0.6361 1.3308 1.7339 0.6719 1.4322 1.4482 1.8952 1.6770 1.2249 1.3800 1.1450 1.1479 1.4692 1.2277 1.0002 1.1233 1.0822 1.5217 1.3055 3.2165 1.4198 3.6589 1.5032 2.1176 1.9995 1.5709 3.8685 1.5263 1.4287 1.4753 1.4108 7.8639 8.3235 6.1787 9.5727 5.5436 5.7033 6.1341 6.2512 6.4683 6.4226 6.6228 6.8592 7.0181 7.2273 7.2804 8.1979 8.3536 8.7211 2.6743 2.8387 0.6203 2.1387 3.9509 6.8049 0.2634 4.5671 2.0478 12.1366 21.9020 7.8605 7.5686 2.7737 47.8265 61.8221 14.9183 42.5246 0.1066 80.6431 65.5773 82.0767 24.6865 33.9166 41.2658 27.9221 35.7974 1.2462 14.0716 6.2010 16.9683 35.5380 71.0772 1.1350 134.0079 37.8202 33.0707 21.2840 83.9629 2.8940 110.3688 2.6660 3.5083 13.6023 23.3136 5.2764 46.6209 6.6600 78.2751 1.7135 121.4797 13.6671 213.0525 10.2745 33.2414 8.0713 30.4511 14.1817 0.8773 8.2700 5.0303 37.7856 41.4085 44.6956 49.6408 34.9350 36.2177 32.5328 26.6876 40.2967 3.6025 36.4784 4.1399 0.5400 362.8459 23.4918 4.0278 94.0172 -0.05 -0.02 0.00 -0.07 0.06 0.03 -0.10 0.14 0.05 -0.10 0.11 0.04 -0.06 0.01 0.01 -0.07 0.06 0.03 -0.13 0.21 0.07 -0.11 0.15 0.06 -0.05 -0.03 -0.00 -0.04 -0.12 -0.03 -0.11 -0.11 0.09 -0.10 -0.22 -0.12 0.11 -0.03 -0.08 0.19 -0.06 -0.20 0.18 0.11 0.01 0.07 0.23 0.14 -0.06 0.20 0.15 0.04 0.25 0.17 0.16 0.33 0.20 -0.02 -0.09 -0.03 0.04 -0.11 -0.05 0.01 -0.12 -0.05 0.03 -0.09 -0.03 0.05 -0.09 -0.03 -0.03 -0.11 -0.04 -0.03 -0.13 -0.03 0.00 -0.14 -0.06 0.07 -0.11 -0.05 -0.03 0.01 -0.01 0.04 -0.16 -0.04 0.02 -0.16 -0.02 -0.07 0.02 0.03 -0.10 0.12 0.03 0.11 -0.30 -0.09 0.08 -0.29 -0.03 -0.11 0.08 0.06 -0.16 0.20 0.03 -0.04 0.05 0.02 -0.05 0.08 0.01 -0.04 0.07 0.03 -0.02 0.03 0.06 0.00 -0.01 0.10 -0.05 0.03 0.04 -0.08 0.11 -0.02 -0.14 0.11 -0.05 -0.03 0.17 -0.02 -0.10 0.13 -0.04 -0.05 0.03 -0.02 0.22 -0.05 0.01 0.22 -0.08 0.02 -0.01 0.05 -0.06 -0.14 0.04 -0.04 -0.03 -0.00 -0.02 -0.14 -0.10 -0.05 0.36 -0.15 0.05 0.37 -0.08 0.03 0.04 -0.07 -0.05 0.08 -0.16 -0.07 0.00 0.04 0.01 -0.09 0.25 0.07 -0.06 0.17 0.03 0.15 -0.34 -0.12 0.01 0.01 0.01 -0.17 0.44 0.13 -0.10 0.22 0.03 0.08 0.04 0.01 0.08 0.10 -0.05 0.11 0.10 0.06 0.08 -0.03 0.09 0.08 -0.06 0.16 0.08 -0.11 0.07 0.08 -0.09 0.01 0.10 -0.08 -0.07 0.08 -0.03 0.04 0.08 -0.17 0.01 0.03 -0.04 -0.04 -0.17 0.02 -0.04 -0.09 0.04 -0.03 -0.10 -0.04 -0.05 -0.15 -0.01 -0.04 0.02 0.00 -0.03 0.05 0.05 -0.05 -0.11 0.06 -0.02 -0.27 0.03 -0.04 -0.01 0.06 -0.03 0.07 -0.02 0.01 0.04 -0.10 0.07 -0.05 -0.06 0.06 -0.08 0.04 0.00 0.14 -0.03 0.00 0.10 -0.18 0.11 -0.10 -0.10 0.09 -0.16 0.05 -0.05 -0.08 -0.03 -0.09 -0.07 -0.11 -0.01 -0.13 -0.06 -0.14 -0.10 0.02 -0.15 -0.14 0.15 -0.33 0.06 0.01 -0.01 0.08 -0.14 0.22 0.17 -0.12 0.21 -0.13 -0.22 0.30 0.23 -0.19 0.34 -0.01 0.05 -0.05 0.02 0.05 -0.01 -0.00 0.06 -0.02 0.03 0.03 -0.01 0.07 0.00 -0.02 0.00 0.06 -0.04 0.02 0.08 -0.03 -0.01 0.08 -0.02 0.02 0.04 0.01 0.01 0.05 0.10 0.00 -0.09 -0.01 0.06 -0.09 -0.10 0.11 0.06 -0.03 0.07 0.15 0.09 -0.03 -0.20 -0.04 0.07 -0.20 -0.20 0.16 0.11 -0.07 0.17 0.15 0.17 -0.04 -0.09 0.05 -0.03 -0.19 0.14 -0.11 -0.12 -0.01 -0.07 -0.04 -0.02 -0.08 0.01 -0.08 -0.05 0.02 0.00 -0.10 0.07 0.05 -0.16 0.05 0.08 -0.09 0.07 0.04 -0.08 0.13 0.06 0.05 -0.00 0.08 -0.04 0.03 -0.12 -0.16 -0.01 -0.13 0.19 0.01 0.04 0.34 0.07 0.00 -0.03 -0.06 0.02 -0.03 -0.05 -0.00 -0.33 -0.02 -0.23 -0.10 0.06 -0.20 -0.05 -0.03 0.10 -0.11 -0.05 0.01 -0.06 -0.01 -0.07 0.03 0.04 -0.03 0.02 0.02 0.07 -0.18 -0.10 0.01 -0.09 -0.02 -0.15 0.09 0.08 -0.07 0.12 0.02 0.15 0.07 0.07 0.03 0.10 0.11 -0.07 0.18 0.03 0.09 0.02 0.12 -0.05 -0.03 0.18 -0.08 -0.01 0.16 -0.08 0.16 -0.15 -0.00 0.40 -0.14 0.19 0.10 -0.42 -0.10 0.11 -0.15 -0.04 -0.04 0.01 0.08 0.02 -0.02 -0.05 0.02 -0.10 -0.01 -0.05 0.06 -0.02 -0.13 0.13 -0.01 -0.06 -0.08 0.04 -0.06 -0.14 0.12 0.08 -0.17 -0.03 0.07 -0.02 -0.10 0.11 -0.07 -0.07 0.13 -0.02 -0.01 0.06 0.06 0.08 0.00 0.05 0.06 0.04 -0.04 -0.04 0.19 -0.02 -0.01 0.06 0.12 0.15 -0.06 0.10 0.11 -0.03 -0.06 -0.10 -0.05 -0.07 0.09 -0.06 -0.16 0.20 -0.15 -0.11 0.00 -0.09 0.02 -0.03 -0.13 0.09 -0.11 -0.16 0.18 -0.06 -0.09 0.03 0.04 -0.01 -0.01 0.37 -0.03 -0.26 -0.13 -0.17 0.24 -0.04 0.06 -0.04 -0.00 -0.10 0.01 -0.06 0.07 -0.04 0.01 -0.11 -0.01 -0.07 -0.22 0.06 -0.05 0.18 -0.07 0.05 0.19 -0.07 0.07 0.13 -0.06 0.03 -0.23 0.04 -0.10 -0.03 0.05 -0.03 -0.00 0.03 -0.02 -0.00 -0.03 0.00 -0.04 -0.03 -0.01 -0.06 0.03 -0.03 0.03 0.03 -0.02 0.02 -0.07 0.02 -0.06 -0.07 0.00 -0.09 0.02 -0.06 -0.05 -0.02 0.02 -0.10 0.00 0.10 -0.11 -0.04 -0.03 0.07 -0.03 0.08 0.16 -0.16 0.16 -0.00 0.04 0.02 0.06 -0.04 -0.02 0.08 -0.12 0.45 0.33 -0.38 -0.33 -0.19 0.32 -0.26 -0.00 0.00 -0.02 0.01 0.00 0.01 -0.03 0.02 -0.01 0.06 -0.02 0.02 0.14 -0.06 0.01 0.00 0.01 -0.01 0.02 0.03 -0.01 -0.07 0.04 -0.02 0.00 0.00 0.01 0.05 -0.13 -0.06 0.04 -0.08 -0.04 -0.02 0.08 0.02 -0.02 0.05 0.00 0.03 -0.11 -0.05 0.04 -0.04 -0.03 -0.05 0.18 0.06 -0.06 0.14 0.04 0.05 -0.05 -0.01 0.05 0.09 0.03 0.07 0.15 -0.07 0.06 0.22 0.10 -0.01 0.05 0.10 -0.03 0.05 0.15 -0.13 0.16 0.02 -0.03 -0.03 0.10 0.14 0.02 0.02 -0.21 -0.08 0.17 0.05 -0.20 0.18 0.02 -0.03 -0.07 0.11 -0.07 0.06 -0.09 0.05 -0.04 0.14 -0.11 0.04 0.34 -0.27 0.01 -0.14 0.06 -0.13 -0.13 0.10 -0.18 -0.18 0.12 -0.04 0.23 -0.12 0.16 0.03 -0.09 0.05 -0.00 -0.06 0.03 -0.00 0.05 0.00 0.06 0.04 0.01 0.08 -0.06 0.04 -0.05 -0.06 0.03 -0.05 0.11 -0.02 0.08 0.10 0.00 0.15 -0.00 0.12 0.01 0.01 -0.04 0.02 -0.06 0.01 -0.04 0.02 -0.07 -0.06 -0.01 -0.06 -0.12 0.10 -0.14 0.05 -0.10 0.03 -0.04 0.02 0.05 -0.20 -0.09 0.47 0.24 -0.21 -0.20 -0.21 0.47 -0.12 -0.01 0.02 -0.01 0.04 0.02 0.01 0.01 0.04 -0.01 -0.05 0.04 -0.05 -0.19 0.07 -0.02 -0.10 0.07 -0.05 -0.12 0.06 -0.08 0.06 0.03 0.01 0.12 -0.01 0.05 -0.06 -0.18 -0.01 -0.15 -0.17 -0.06 -0.21 0.01 -0.02 -0.18 0.01 -0.01 -0.10 -0.18 -0.02 -0.20 -0.17 -0.05 -0.25 0.12 -0.00 -0.18 0.13 0.00 -0.25 -0.13 -0.09 0.05 -0.01 0.05 0.09 -0.10 0.08 0.03 -0.04 0.02 -0.03 0.02 -0.03 -0.12 0.16 -0.13 0.03 -0.04 0.01 -0.00 0.02 -0.03 -0.05 0.01 -0.02 0.06 0.05 -0.04 -0.03 0.06 -0.05 0.12 0.06 0.07 0.05 0.17 -0.05 0.07 0.11 -0.03 0.23 0.09 0.01 0.15 0.19 0.02 0.22 0.06 0.15 0.16 0.06 0.06 -0.06 0.08 -0.11 -0.11 0.21 -0.12 0.00 0.04 -0.06 0.03 0.03 -0.03 0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.04 0.03 -0.05 0.07 0.05 -0.03 0.04 -0.04 0.04 -0.06 -0.03 0.01 -0.08 -0.02 -0.10 0.08 0.12 0.00 0.16 0.16 -0.21 0.25 0.18 0.15 -0.11 0.10 -0.05 -0.30 0.40 -0.24 0.04 -0.06 0.05 -0.01 0.04 0.00 -0.11 -0.01 0.16 0.17 -0.02 -0.12 -0.13 0.24 -0.11 -0.01 -0.01 0.02 -0.02 -0.06 0.01 -0.04 -0.08 0.02 0.02 -0.04 0.08 0.35 -0.17 0.02 0.03 -0.09 0.02 0.07 -0.08 0.06 -0.07 -0.06 0.01 -0.04 -0.04 -0.04 -0.04 0.03 0.06 -0.09 0.05 0.04 -0.04 -0.05 -0.03 -0.00 -0.04 -0.01 -0.04 0.06 0.06 -0.12 -0.01 0.03 -0.03 -0.11 -0.08 0.05 -0.09 -0.05 -0.03 0.01 0.04 0.19 0.03 -0.07 0.24 0.14 -0.31 0.36 0.19 0.12 0.06 -0.07 0.02 0.05 -0.13 0.16 -0.06 0.01 -0.08 -0.12 0.01 0.14 -0.18 -0.04 0.33 -0.19 -0.15 0.10 -0.04 0.23 0.19 0.07 -0.05 -0.07 -0.04 -0.01 0.01 0.05 0.04 0.01 0.00 -0.07 -0.06 -0.16 -0.04 -0.03 0.10 0.02 -0.04 0.10 0.05 -0.07 0.05 0.09 0.03 -0.13 -0.01 0.05 0.03 0.01 -0.09 0.08 -0.01 -0.07 0.03 0.04 0.02 -0.04 0.02 -0.00 -0.01 -0.04 -0.10 0.13 0.06 -0.05 0.04 0.07 0.09 -0.10 0.03 0.04 -0.07 0.01 -0.12 0.08 -0.02 -0.03 0.09 0.05 -0.13 0.25 -0.08 0.06 0.11 -0.06 -0.02 0.25 -0.35 0.27 -0.01 -0.04 -0.12 -0.08 -0.01 0.09 -0.17 -0.05 0.21 -0.20 -0.11 0.11 0.05 0.15 0.19 -0.06 0.06 0.12 0.03 0.05 -0.03 -0.05 -0.07 0.01 -0.02 0.15 0.08 0.09 0.20 0.06 -0.11 -0.03 0.12 -0.17 -0.10 0.13 -0.02 -0.18 -0.05 0.12 0.07 -0.13 -0.01 -0.02 0.05 -0.01 -0.06 0.02 -0.01 0.01 -0.00 0.03 0.03 0.02 0.04 -0.03 0.04 -0.07 0.00 0.05 -0.04 0.03 -0.04 0.05 0.08 0.01 0.07 -0.04 0.06 -0.10 0.09 -0.12 -0.15 0.12 -0.05 -0.15 0.08 -0.15 0.02 0.04 -0.01 0.20 -0.27 0.24 -0.00 -0.02 -0.03 -0.02 -0.01 0.02 -0.04 -0.01 0.04 -0.06 -0.02 0.03 0.02 0.03 0.04 -0.05 0.06 -0.05 -0.05 0.00 -0.02 0.06 -0.03 0.03 -0.04 0.02 0.07 0.70 -0.27 -0.07 0.08 -0.02 -0.03 0.13 -0.04 0.07 0.11 -0.02 0.05 -0.10 0.03 -0.09 0.01 -0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 0.01 0.00 -0.04 0.05 0.00 -0.00 -0.03 -0.01 -0.00 -0.03 -0.02 -0.07 0.07 0.00 0.09 -0.05 0.13 0.06 -0.20 0.35 -0.09 -0.15 -0.05 0.04 -0.01 0.01 -0.13 0.24 -0.12 0.00 -0.01 -0.03 -0.01 -0.01 0.00 -0.04 -0.02 -0.01 -0.05 -0.01 0.02 0.03 -0.01 0.03 0.07 -0.00 0.02 -0.06 0.03 -0.04 0.08 -0.01 0.02 -0.07 0.02 0.02 0.60 -0.20 -0.11 -0.07 0.06 -0.06 -0.22 0.04 -0.26 0.26 -0.06 0.08 -0.03 0.03 -0.05 0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.04 -0.02 -0.01 0.10 0.10 -0.21 0.04 0.56 -0.32 -0.18 -0.25 0.08 0.19 -0.01 0.05 0.13 0.21 0.03 -0.10 -0.12 -0.06 -0.04 0.01 -0.20 -0.07 0.06 -0.18 -0.04 0.08 0.09 0.08 0.12 0.04 -0.00 -0.01 0.06 -0.05 0.04 -0.08 0.01 -0.02 -0.00 -0.03 -0.02 -0.26 -0.00 0.03 0.04 -0.04 -0.00 0.11 0.02 0.02 -0.19 0.07 -0.04 0.10 -0.07 0.09 -0.00 -0.00 -0.02 0.02 0.01 -0.00 0.01 0.02 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.06 -0.05 -0.02 0.01 0.05 0.03 -0.00 -0.03 0.01 0.01 0.10 0.04 -0.05 0.06 -0.01 -0.12 0.15 0.02 -0.05 -0.00 -0.04 0.00 0.10 -0.01 0.06 -0.03 0.13 0.01 -0.03 -0.02 -0.01 -0.01 0.01 -0.04 -0.02 0.03 -0.03 -0.02 0.01 0.02 0.02 0.03 -0.04 -0.02 0.02 -0.19 0.03 -0.05 0.19 -0.06 0.07 0.22 -0.13 0.01 -0.38 0.21 0.10 -0.13 0.04 0.01 -0.36 -0.10 -0.13 0.24 -0.10 0.07 -0.52 0.10 -0.13 -0.01 0.02 0.01 0.06 -0.19 -0.06 -0.08 0.23 0.07 0.08 -0.23 -0.07 -0.06 0.17 0.05 0.00 -0.01 -0.00 -0.20 0.57 0.17 0.20 -0.57 -0.17 -0.01 0.03 0.01 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 0.03 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.03 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.06 -0.02 -0.01 0.06 0.02 0.01 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.02 0.01 0.06 -0.12 -0.04 0.03 -0.04 -0.02 0.03 -0.03 -0.01 -0.08 0.16 0.03 -0.04 -0.02 0.05 0.03 0.06 -0.18 0.19 -0.06 0.18 -0.08 0.09 -0.07 0.23 -0.37 0.25 0.02 -0.01 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.07 0.02 0.05 0.02 -0.01 -0.01 0.04 -0.03 -0.04 -0.06 -0.10 0.26 -0.25 -0.15 0.03 0.05 0.14 -0.38 0.05 -0.40 -0.11 -0.04 -0.13 0.00 -0.00 0.06 -0.01 0.02 0.00 0.03 -0.08 -0.02 0.01 -0.03 -0.01 -0.01 0.04 0.01 0.00 0.01 -0.00 -0.30 0.89 0.27 0.02 -0.06 -0.02 0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.03 0.00 0.04 -0.04 0.07 -0.04 0.07 -0.01 0.02 -0.01 0.02 -0.02 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 0.01 0.01 0.00 -0.03 -0.02 0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.02 -0.03 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.02 -0.02 0.05 -0.00 0.00 0.03 -0.02 0.05 -0.02 0.01 0.01 0.01 -0.01 0.02 0.02 0.01 0.00 0.02 0.01 0.00 0.02 -0.01 -0.00 0.02 0.01 0.02 0.01 0.01 -0.02 0.02 0.02 0.01 -0.01 0.08 0.03 -0.04 0.03 -0.05 -0.16 0.22 -0.01 -0.06 0.03 -0.06 0.13 -0.09 0.09 -0.31 0.58 -0.37 -0.01 0.00 -0.04 -0.02 -0.01 -0.00 -0.05 -0.02 0.02 -0.07 -0.03 0.01 0.03 0.02 0.04 -0.10 -0.02 -0.05 0.05 0.02 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.06 0.12 -0.17 -0.08 0.01 0.02 0.13 -0.21 -0.05 -0.08 -0.29 -0.01 -0.16 -0.17 0.07 -0.05 -0.06 0.08 0.02 0.01 -0.03 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.03 -0.03 -0.02 0.12 -0.27 -0.06 -0.03 0.12 0.03 -0.04 0.11 0.05 0.12 -0.11 0.00 -0.04 -0.04 0.10 -0.04 0.19 -0.13 0.25 -0.13 0.25 0.03 0.01 0.01 -0.04 0.12 -0.06 0.02 -0.02 -0.04 -0.01 -0.00 -0.00 -0.05 -0.02 0.02 -0.04 -0.00 0.01 0.04 0.05 0.03 -0.13 -0.04 0.02 -0.05 0.02 -0.03 -0.04 0.07 -0.04 0.04 -0.03 -0.03 0.11 -0.02 -0.05 0.03 0.02 -0.03 0.22 0.08 0.16 0.51 -0.09 0.14 0.32 -0.11 0.23 0.05 -0.09 -0.02 -0.01 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.04 0.02 -0.03 0.08 0.02 0.06 -0.18 -0.05 0.07 -0.17 -0.06 -0.07 0.05 -0.00 0.00 0.05 -0.10 -0.04 -0.03 0.07 -0.20 0.12 -0.21 0.01 -0.02 0.02 -0.05 0.07 -0.04 -0.01 0.01 0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.06 -0.00 -0.02 -0.05 0.04 -0.02 -0.10 -0.00 -0.01 0.03 -0.03 -0.01 0.01 0.03 -0.01 -0.01 -0.02 0.10 -0.04 0.02 0.02 0.61 -0.33 0.15 0.42 -0.10 0.20 -0.01 0.06 0.02 0.00 -0.00 -0.01 0.03 -0.09 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.01 -0.04 0.08 0.02 -0.22 0.65 0.20 -0.19 0.57 0.16 -0.03 -0.04 -0.03 0.02 0.02 -0.04 0.01 -0.05 0.05 -0.09 0.04 -0.09 -0.01 0.00 -0.00 0.01 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.05 0.00 -0.01 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.04 -0.11 -0.00 -0.11 0.08 -0.08 0.02 0.06 -0.02 0.03 -0.06 0.31 0.11 0.05 -0.12 -0.06 -0.04 0.09 0.01 -0.04 0.08 0.02 0.04 -0.17 -0.02 0.03 -0.20 -0.08 0.11 -0.33 -0.10 0.11 -0.21 -0.10 -0.13 -0.05 -0.07 0.04 0.01 -0.04 0.04 -0.09 0.08 -0.10 0.05 -0.12 -0.01 0.02 -0.01 0.03 -0.06 0.07 -0.01 0.01 0.03 0.00 -0.00 0.00 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.03 -0.01 0.13 0.03 -0.01 -0.01 -0.04 0.01 -0.05 -0.03 -0.01 -0.04 -0.04 -0.01 -0.11 -0.04 0.00 0.03 -0.00 0.05 -0.38 0.00 -0.52 0.10 -0.10 0.03 0.05 -0.06 0.04 -0.03 0.05 0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.02 0.03 -0.04 -0.02 0.01 -0.02 0.01 -0.01 -0.05 0.00 0.13 -0.21 -0.04 0.10 0.00 -0.02 0.10 -0.21 0.20 -0.11 -0.04 -0.18 -0.04 0.02 -0.02 0.04 -0.12 0.11 -0.01 0.00 0.03 -0.00 0.00 0.00 0.03 0.02 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.02 -0.01 0.00 -0.03 -0.00 0.04 0.00 0.05 0.02 0.04 0.01 -0.05 -0.12 0.20 -0.23 -0.16 -0.10 0.00 0.08 0.28 -0.05 0.67 -0.15 -0.03 -0.10 -0.06 0.01 0.14 0.00 0.01 0.02 0.01 -0.01 0.01 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.02 0.00 0.01 -0.03 0.05 -0.01 -0.04 -0.03 -0.12 -0.05 -0.06 -0.03 0.10 -0.03 0.14 -0.14 0.09 0.08 0.24 -0.02 0.01 -0.01 0.02 -0.03 -0.00 0.02 -0.02 -0.04 0.02 0.01 -0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.01 0.06 0.05 0.03 0.07 -0.10 -0.22 0.00 0.32 0.13 -0.11 -0.13 0.29 0.09 0.12 -0.13 0.01 -0.19 -0.09 -0.04 -0.19 -0.10 0.01 0.06 -0.36 -0.16 -0.23 0.21 0.16 0.35 -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 0.01 -0.02 0.01 0.01 0.03 0.04 0.04 -0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.02 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 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.13 0.00 -0.04 0.10 -0.01 0.02 0.00 0.02 0.01 0.03 0.12 -0.00 0.01 -0.02 0.01 -0.08 -0.05 -0.06 -0.49 0.20 -0.15 0.68 -0.23 0.34 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.04 0.11 0.03 0.04 -0.13 -0.04 -0.00 0.00 -0.00 -0.03 0.08 0.03 0.19 -0.55 -0.17 -0.23 0.68 0.20 -0.05 0.15 0.04 0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.03 -0.01 0.05 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.09 -0.02 -0.04 -0.02 -0.02 0.06 0.02 -0.00 0.03 0.02 0.01 0.02 0.03 0.03 -0.08 0.07 0.00 0.06 -0.04 0.03 -0.06 -0.11 -0.09 0.10 0.24 0.08 0.10 0.13 -0.06 -0.12 -0.01 -0.06 0.17 0.10 -0.53 -0.38 0.06 0.11 -0.04 0.03 0.09 0.09 -0.03 0.04 0.14 -0.10 -0.05 0.00 -0.00 -0.02 -0.06 0.02 -0.02 -0.04 -0.23 -0.17 -0.09 -0.14 -0.10 0.00 0.01 0.05 0.01 -0.02 -0.00 0.02 0.02 0.05 0.03 -0.02 0.09 0.03 0.07 -0.03 -0.03 -0.07 0.06 -0.33 -0.00 0.02 0.04 0.07 0.06 -0.06 -0.06 0.01 -0.09 -0.09 -0.02 -0.07 -0.17 -0.09 0.12 0.11 -0.02 0.20 0.14 0.11 -0.14 0.14 0.06 -0.08 -0.22 -0.15 -0.05 -0.08 -0.07 0.33 0.55 -0.26 -0.06 -0.02 0.05 0.02 0.03 -0.05 0.04 -0.17 0.29 0.04 -0.04 -0.06 0.01 -0.03 -0.07 0.00 -0.00 -0.01 -0.05 0.06 0.03 0.00 0.02 0.02 0.02 0.01 0.01 0.01 0.10 0.06 0.03 0.05 -0.03 0.03 0.01 0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.03 0.02 -0.01 0.01 -0.00 0.01 -0.11 0.02 -0.19 0.03 -0.02 0.01 -0.04 0.02 -0.03 -0.03 0.01 -0.01 -0.02 -0.00 0.02 -0.01 -0.02 0.01 0.03 0.00 0.03 0.04 -0.04 -0.05 0.02 0.03 0.02 -0.10 0.14 -0.02 0.01 -0.12 0.03 -0.24 0.86 0.24 0.04 0.01 0.03 0.07 -0.11 0.09 -0.05 0.06 -0.00 -0.03 -0.03 0.00 -0.01 -0.07 0.04 -0.00 -0.01 -0.02 0.03 0.02 0.00 0.02 0.01 0.01 0.02 0.02 0.01 0.04 0.02 0.01 -0.04 0.06 -0.05 -0.01 -0.00 0.01 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.04 -0.06 0.00 0.02 -0.02 -0.01 0.05 -0.09 0.11 0.02 -0.00 0.03 0.02 -0.01 0.02 -0.12 -0.04 -0.01 0.02 -0.05 0.18 0.15 0.06 -0.03 -0.06 0.01 -0.11 -0.04 0.03 -0.07 -0.01 -0.07 0.18 0.09 0.04 -0.21 -0.37 -0.11 0.08 0.40 -0.28 0.10 0.05 0.05 0.05 0.11 -0.18 0.18 -0.22 0.29 -0.01 -0.08 -0.08 0.01 -0.05 -0.14 0.07 -0.01 -0.02 -0.06 0.08 0.04 0.01 0.05 0.03 0.02 0.05 0.03 0.02 0.13 0.07 0.04 -0.04 0.02 -0.05 -0.01 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.01 0.03 -0.05 0.02 0.04 0.04 0.00 0.03 -0.19 -0.06 -0.20 0.05 -0.00 0.01 -0.00 -0.00 -0.04 0.03 -0.03 -0.01 0.00 0.02 -0.03 -0.05 -0.02 0.00 0.08 0.02 0.05 -0.02 0.02 0.06 0.07 0.03 -0.04 -0.05 -0.04 -0.03 0.31 0.17 -0.10 -0.18 -0.43 -0.32 0.08 -0.03 0.04 0.14 -0.22 0.14 0.08 -0.19 -0.02 -0.03 -0.02 0.01 -0.02 -0.06 0.04 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.02 0.01 -0.00 0.04 0.02 0.00 0.02 -0.00 0.00 -0.19 0.23 -0.12 -0.04 -0.01 0.00 -0.02 -0.04 -0.00 0.04 -0.03 0.01 -0.19 -0.24 0.07 0.06 0.01 0.01 -0.26 -0.17 -0.18 -0.02 -0.01 0.02 0.10 -0.04 0.01 -0.01 -0.04 -0.01 -0.02 -0.02 0.06 0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.02 0.04 -0.06 -0.04 -0.02 0.07 -0.07 0.04 -0.21 -0.34 -0.17 0.19 0.19 0.01 0.05 -0.10 0.00 0.00 0.10 -0.16 -0.18 0.26 -0.11 0.19 0.10 0.01 -0.02 0.19 0.04 -0.29 0.05 0.04 0.05 -0.12 -0.07 -0.02 -0.08 -0.06 -0.02 -0.10 -0.07 -0.02 -0.11 -0.07 -0.02 0.11 0.29 0.12 -0.02 -0.01 0.03 -0.03 -0.04 0.03 0.01 -0.06 -0.10 -0.04 -0.32 -0.09 0.00 -0.04 -0.04 -0.06 -0.08 -0.06 -0.04 0.05 0.09 -0.04 -0.06 0.20 0.02 -0.01 0.02 0.01 0.04 -0.11 0.01 -0.00 0.02 -0.08 -0.01 -0.05 0.01 -0.01 0.06 -0.09 0.00 -0.11 0.26 -0.06 0.54 0.01 0.03 -0.11 0.27 0.06 0.29 0.02 0.08 -0.06 0.04 -0.15 0.15 -0.07 -0.02 -0.16 -0.03 -0.07 0.02 -0.10 -0.03 0.06 -0.04 -0.01 -0.03 0.07 0.04 0.01 0.06 0.04 0.01 0.06 0.02 0.01 0.07 0.02 0.02 -0.12 0.02 0.24 0.01 0.05 0.02 -0.02 -0.01 0.04 0.03 -0.03 -0.10 0.04 -0.12 -0.10 0.05 -0.05 -0.08 0.00 0.05 -0.28 -0.04 0.14 0.12 -0.02 0.00 0.19 0.01 0.01 -0.00 0.01 -0.02 0.08 0.01 0.01 -0.03 0.07 0.01 0.04 -0.04 -0.00 -0.04 0.10 0.01 0.08 -0.23 0.08 -0.52 0.06 0.01 0.05 -0.48 -0.04 -0.39 -0.01 0.03 -0.05 -0.03 0.00 0.04 -0.01 -0.06 -0.10 -0.02 -0.02 0.03 -0.11 0.03 0.10 -0.04 -0.02 -0.02 0.06 0.04 0.01 0.05 0.03 0.02 0.04 0.02 0.01 0.06 0.03 0.01 -0.01 -0.03 0.17 0.01 0.05 -0.03 -0.01 -0.06 0.03 -0.01 -0.05 -0.03 -0.01 -0.04 -0.03 0.01 0.05 -0.05 0.19 0.25 -0.06 -0.13 -0.04 -0.02 0.12 0.02 -0.01 -0.02 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.01 0.04 0.01 0.00 0.02 -0.01 0.04 0.16 0.08 -0.09 -0.12 -0.01 -0.07 0.03 0.10 0.08 0.04 -0.03 0.19 -0.31 0.54 0.07 0.03 -0.08 -0.10 0.30 -0.25 -0.37 0.09 0.06 0.04 -0.13 -0.08 -0.03 -0.08 -0.06 -0.04 -0.08 -0.06 -0.04 -0.13 -0.10 -0.04 -0.09 -0.06 0.04 0.00 0.02 -0.02 -0.00 -0.03 0.01 0.01 -0.02 0.01 -0.02 0.02 0.01 0.02 0.04 -0.01 0.12 0.18 -0.06 -0.06 -0.06 -0.03 0.08 0.02 -0.09 0.00 0.00 0.01 -0.03 -0.00 -0.03 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.04 0.01 0.00 -0.20 -0.06 -0.03 0.13 -0.02 0.22 -0.19 -0.09 0.09 0.16 0.04 0.11 -0.00 -0.03 0.00 -0.01 0.02 -0.04 0.04 -0.04 0.02 -0.01 0.02 0.02 -0.03 0.04 0.05 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.02 0.01 0.02 -0.00 0.01 0.01 0.02 0.02 0.01 0.01 0.03 -0.03 0.01 0.05 -0.06 -0.01 -0.11 0.02 -0.03 -0.07 0.05 -0.21 -0.27 0.11 0.02 0.13 -0.00 0.22 0.31 0.05 -0.15 -0.38 -0.22 0.31 0.10 -0.38 -0.05 -0.00 -0.04 0.08 0.00 0.09 -0.12 -0.04 0.01 -0.04 0.01 -0.08 -0.01 -0.00 -0.01 0.56 0.17 0.09 -0.12 -0.05 0.05 0.42 0.26 -0.38 0.27 0.05 0.24 -0.02 -0.00 -0.01 0.03 -0.07 -0.03 0.07 -0.05 0.03 0.01 0.01 0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 0.02 0.01 0.01 0.05 0.02 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.04 -0.07 0.02 0.00 0.02 0.00 0.06 0.08 0.00 -0.03 -0.12 -0.08 0.05 0.03 -0.07 0.01 0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.04 0.02 -0.10 -0.05 -0.03 0.04 -0.03 0.01 -0.00 0.01 0.01 -0.00 -0.02 0.03 0.02 -0.04 0.05 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 0.03 0.17 0.03 0.07 0.07 -0.12 -0.05 -0.06 0.11 -0.19 -0.29 0.16 -0.01 -0.09 -0.06 -0.10 -0.23 -0.01 0.01 -0.44 -0.49 -0.15 0.07 0.47 -0.07 -0.02 -0.02 -0.08 -0.04 0.05 0.07 0.00 0.07 0.08 0.03 -0.02 -0.01 0.02 -0.09 -0.28 -0.11 0.05 0.29 -0.05 0.52 0.38 0.19 -0.21 -0.20 0.01 -0.25 -0.03 -0.01 -0.02 0.11 -0.21 -0.08 0.03 0.01 0.03 0.01 0.03 0.03 0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.04 -0.07 -0.04 0.00 0.07 0.03 0.04 0.04 0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.04 0.09 -0.02 -0.01 -0.00 -0.01 0.03 0.04 -0.02 -0.02 -0.13 -0.09 -0.10 -0.04 0.19 -0.02 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 0.01 -0.00 -0.01 0.00 -0.02 -0.04 -0.02 0.02 0.05 -0.01 0.09 0.10 0.05 -0.06 -0.06 -0.00 -0.07 -0.00 -0.01 -0.01 -0.03 0.05 -0.03 -0.05 0.06 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.02 -0.00 0.03 -0.02 0.04 0.02 0.07 -0.04 0.01 0.06 -0.02 -0.02 -0.05 0.03 -0.15 -0.36 0.08 -0.02 -0.05 0.00 -0.15 -0.29 0.12 0.08 0.48 0.27 0.30 0.17 -0.47 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 0.00 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.03 -0.05 -0.03 0.03 0.06 -0.02 0.14 0.08 0.05 -0.07 -0.00 0.00 -0.04 0.03 0.01 0.04 -0.33 0.61 0.11 -0.01 -0.11 -0.05 0.01 -0.07 -0.09 -0.06 -0.07 0.06 -0.04 0.01 -0.01 0.03 -0.03 0.08 -0.12 -0.01 -0.21 0.38 0.27 0.02 -0.29 -0.05 -0.17 0.04 0.06 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.02 -0.04 -0.03 0.07 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 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.04 0.02 0.01 -0.02 0.00 -0.00 -0.02 0.01 0.02 0.02 -0.16 0.29 0.08 0.02 -0.11 -0.03 -0.00 -0.04 -0.04 -0.03 -0.04 0.00 0.02 -0.05 0.02 -0.05 0.12 -0.01 0.59 0.22 0.20 -0.26 -0.43 -0.16 -0.05 -0.36 0.03 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.01 0.03 -0.03 0.01 0.00 -0.08 0.20 0.02 0.18 -0.41 0.17 0.45 -0.54 0.04 0.03 -0.07 -0.02 0.10 -0.10 -0.20 -0.03 -0.01 -0.02 0.01 0.01 0.05 0.05 0.04 -0.08 0.18 0.06 -0.02 -0.16 -0.10 -0.07 0.03 -0.07 -0.05 -0.00 -0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.03 -0.05 -0.04 0.04 -0.02 -0.01 0.02 0.02 0.04 0.02 0.03 -0.04 -0.05 0.06 0.04 -0.15 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.03 0.06 0.01 -0.18 0.31 0.14 0.16 -0.35 -0.10 -0.06 -0.07 -0.02 0.01 -0.14 -0.06 0.00 0.04 0.07 0.03 -0.03 -0.12 -0.26 -0.15 0.19 -0.37 -0.02 0.11 0.46 0.33 0.18 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 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.19 0.03 0.11 0.05 -0.03 0.15 -0.19 -0.05 -0.05 -0.13 -0.01 -0.11 0.18 0.09 -0.09 -0.18 -0.12 0.17 -0.00 -0.12 0.40 -0.31 -0.09 -0.03 -0.29 0.03 -0.52 -0.01 0.02 0.00 0.09 -0.16 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.02 0.03 -0.00 -0.04 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.03 0.05 -0.00 -0.02 -0.05 -0.04 -0.02 -0.08 -0.05 -0.02 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 -0.08 -0.12 0.05 0.00 0.06 0.04 -0.02 -0.01 0.07 -0.11 -0.06 0.09 -0.02 0.00 -0.04 -0.01 0.01 -0.05 0.07 0.04 -0.04 0.02 0.00 0.02 0.67 0.25 -0.05 0.20 -0.04 0.35 -0.33 -0.18 0.21 -0.23 -0.04 -0.18 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.02 0.07 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.02 -0.00 0.02 0.02 -0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.03 0.08 -0.04 0.07 -0.35 -0.16 -0.18 -0.08 0.16 -0.44 0.02 0.52 0.26 0.12 -0.11 -0.17 -0.09 0.00 0.16 0.03 -0.16 0.23 0.04 -0.14 -0.13 -0.07 0.02 0.02 -0.00 0.01 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.01 0.05 0.14 -0.02 -0.01 -0.01 0.00 0.02 0.05 -0.04 -0.01 0.04 0.02 0.00 0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 0.01 0.01 -0.01 0.05 -0.04 -0.02 0.02 -0.05 0.02 -0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.03 0.05 0.00 0.00 -0.00 -0.01 -0.07 0.02 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.02 0.01 0.03 0.00 0.03 0.01 0.02 -0.01 0.02 -0.01 -0.03 -0.05 -0.02 0.06 0.04 -0.04 0.03 0.08 0.01 -0.19 -0.51 0.09 -0.06 -0.09 0.06 0.34 0.62 -0.30 0.07 0.13 0.02 -0.08 -0.07 0.03 0.02 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.07 -0.03 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.05 0.02 0.02 0.03 0.00 0.01 -0.00 0.06 -0.02 -0.08 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.03 0.00 0.04 0.02 0.04 0.01 0.02 -0.00 0.01 -0.03 0.11 -0.03 0.04 0.05 -0.00 0.04 0.09 0.03 -0.05 -0.16 0.02 0.23 0.71 -0.10 -0.05 -0.12 0.03 0.20 0.36 -0.25 -0.02 0.01 -0.06 0.11 0.12 -0.26 -0.01 0.01 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.03 0.02 -0.03 0.05 0.00 0.05 0.01 0.01 0.01 0.01 0.05 -0.04 0.00 -0.12 -0.06 -0.03 0.02 0.04 0.21 -0.08 -0.28 -0.01 -0.01 -0.02 -0.01 -0.00 0.01 0.08 0.02 0.00 0.07 0.06 -0.00 0.02 0.03 0.02 0.01 -0.01 -0.05 0.07 0.10 -0.12 -0.02 -0.14 -0.04 -0.03 -0.04 0.06 -0.03 0.07 0.06 -0.01 0.03 0.03 0.08 0.16 -0.00 0.01 0.49 0.37 -0.24 -0.05 0.53 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.05 0.01 -0.02 -0.05 -0.21 0.26 0.22 0.21 0.28 0.06 -0.04 -0.11 -0.42 0.15 0.57 0.01 0.02 0.04 0.02 0.01 -0.02 -0.16 -0.05 0.08 -0.17 -0.04 0.06 -0.08 -0.09 -0.08 -0.00 -0.00 -0.03 0.03 0.04 -0.03 -0.01 -0.04 -0.01 -0.01 -0.03 0.02 0.00 0.08 0.01 -0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.14 0.11 -0.06 -0.00 0.15 0.01 -0.00 0.02 0.17 0.04 0.05 -0.17 -0.02 -0.13 0.22 0.07 0.03 -0.20 -0.05 -0.07 -0.51 -0.20 0.07 0.06 -0.09 0.38 -0.18 -0.15 0.31 0.23 -0.01 0.32 -0.01 0.01 0.02 0.07 -0.01 -0.11 -0.06 -0.06 -0.06 0.01 -0.01 -0.02 -0.05 0.02 0.06 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 0.03 -0.03 0.02 -0.03 0.01 0.00 -0.00 0.01 0.02 -0.02 -0.01 -0.03 -0.00 -0.01 -0.01 0.01 0.01 0.04 0.00 0.01 0.02 0.01 -0.01 -0.02 0.02 -0.00 0.06 0.06 -0.04 -0.00 0.08 0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.02 -0.00 -0.01 -0.05 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.02 -0.00 0.03 0.01 -0.04 -0.09 -0.33 -0.01 0.59 0.41 0.24 0.34 -0.05 0.03 0.06 0.17 -0.05 -0.21 0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.01 -0.01 0.10 0.18 0.09 -0.07 0.09 -0.13 0.10 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -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 0.07 -0.01 -0.11 -0.08 -0.01 -0.04 0.04 -0.01 -0.05 -0.07 0.03 0.11 -0.03 0.00 0.02 -0.06 0.02 -0.02 -0.10 -0.03 0.09 0.56 0.02 -0.34 0.50 -0.23 0.45 -0.00 0.00 -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 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.01 -0.01 0.04 0.03 0.03 -0.00 -0.03 -0.05 0.03 0.07 -0.02 -0.01 0.01 -0.06 -0.06 -0.03 0.65 0.05 0.28 0.07 0.56 0.20 0.05 0.32 0.02 -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 -0.04 -0.05 0.01 -0.00 -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 -0.00 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 0.00 0.00 0.01 0.05 0.02 -0.12 -0.07 -0.06 -0.07 -0.01 0.00 0.02 0.03 -0.02 -0.04 0.01 0.01 -0.02 0.02 0.02 -0.04 -0.24 -0.15 0.64 -0.03 0.33 0.16 -0.16 -0.55 -0.12 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -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 -0.12 -0.18 0.45 0.17 0.11 -0.16 0.05 -0.01 0.10 -0.10 -0.05 0.05 -0.03 0.07 -0.25 -0.26 -0.03 -0.17 -0.20 0.06 -0.43 0.34 0.19 -0.25 0.10 0.07 -0.14 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.02 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.05 0.01 -0.04 -0.02 0.02 0.03 0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.01 0.01 0.01 -0.00 0.02 0.03 -0.01 0.00 0.02 0.02 -0.01 -0.00 0.02 0.34 0.07 0.15 -0.22 -0.06 -0.03 0.03 -0.07 0.27 0.14 0.11 -0.21 -0.21 -0.03 -0.13 0.52 0.19 -0.04 -0.22 -0.02 -0.17 -0.23 -0.07 -0.02 0.26 0.01 0.27 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.02 0.00 0.01 0.00 0.01 0.01 0.02 -0.01 -0.00 0.02 0.02 -0.02 -0.00 0.03 -0.16 -0.03 -0.08 0.12 0.06 -0.05 -0.05 -0.10 0.28 0.09 0.11 -0.26 0.08 -0.01 0.13 -0.50 -0.16 -0.05 -0.36 -0.06 -0.23 -0.40 -0.14 -0.01 -0.27 -0.05 -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 0.02 0.00 0.01 -0.01 -0.00 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 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.03 0.01 0.03 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 0.00 -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 0.00 -0.13 0.09 0.42 0.07 -0.24 -0.37 0.01 -0.00 -0.06 0.16 0.21 -0.11 -0.01 0.04 0.04 0.13 0.23 -0.01 0.15 0.43 -0.01 0.21 0.35 -0.26 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.17 -0.09 -0.08 0.13 0.09 -0.18 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 -0.13 0.59 0.10 0.28 -0.25 0.51 0.21 -0.03 -0.27 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 0.41 0.23 0.19 -0.43 -0.30 0.60 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 0.19 0.03 0.10 -0.09 0.18 0.07 -0.01 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.05 0.01 0.66 0.36 0.33 0.28 0.20 -0.42 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.05 -0.01 0.05 -0.04 0.09 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 0.08 0.04 0.04 0.02 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 0.04 -0.15 0.69 0.13 -0.29 0.26 -0.56 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 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.18 -0.17 -0.08 0.00 0.00 0.00 0.04 -0.02 -0.08 -0.05 0.22 0.02 0.11 -0.10 0.19 -0.55 0.07 0.71 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.04 0.02 0.02 0.03 0.02 -0.04 -0.06 -0.06 -0.02 0.66 0.63 0.29 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.05 0.00 0.03 -0.03 0.04 -0.15 0.02 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 0.00 0.00 0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.07 -0.02 0.02 0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.23 -0.28 0.44 0.11 0.77 0.24 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.05 0.02 0.03 0.03 -0.06 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.33 -0.39 0.64 -0.07 -0.53 -0.17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.03 0.02 0.03 -0.00 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.65 0.30 -0.28 -0.36 0.04 -0.53 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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.03 -0.04 0.01 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.01 0.53 0.25 -0.23 0.42 -0.05 0.64 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.03 -0.05 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.55 -0.41 0.72 -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 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 0.04 0.04 0.64 -0.60 -0.47 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.07 0.21 0.06 0.97 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.25 0.96 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 5 6 6 7 1 7 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 5 6 6 7 1 7 1 1 1 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 11.00931 12.00000 12.00000 14.00307 1.00783 14.00307 1.00783 1.00783 1.00783 193.12607 1812.24484 3436.09173 4219.63916 0.99996 0.00903 0.00127 -0.00901 0.99982 -0.01673 -0.00142 0.01671 0.99986 asymmetric 1 0.04779 0.02521 0.02053 0.99586 0.52523 0.42770 611638.1 41.44 81.58 99.46 132.20 168.45 193.35 218.29 290.53 352.25 380.67 438.49 474.78 529.57 598.49 656.77 760.14 771.19 831.39 916.04 959.61 988.93 1000.97 1016.58 1042.97 1067.89 1113.35 1171.12 1215.78 1243.85 1265.58 1290.57 1343.36 1355.77 1364.28 1426.57 1466.15 1473.28 1513.45 1541.12 1564.06 1606.32 1615.80 1650.10 1666.11 1683.81 1706.06 1723.80 1769.10 1812.28 1856.32 1883.59 1915.59 1972.11 1998.42 2017.86 2075.80 2086.72 2117.30 2140.10 2161.40 2181.53 2245.67 2362.10 2470.08 4333.14 4347.08 4426.37 4455.07 4542.13 4551.00 4626.68 4665.47 4749.61 4778.59 4857.89 5173.88 5221.57 5319.56 0.232961 0.246644 0.247588 0.191052 -631.436208 -631.422524 -631.421580 -631.478117 154.772 52.105 118.992 0.000 0.000 1.377 0.889 2.981 41.680 0.889 2.981 31.641 152.994 46.143 44.293 1 0.593 1.984 5.910 2 0.596 1.975 4.569 3 0.598 1.969 4.178 4 0.602 1.955 3.619 5 0.608 1.935 3.148 6 0.613 1.919 2.882 7 0.619 1.901 2.651 8 0.639 1.837 2.115 9 0.660 1.771 1.768 10 0.671 1.738 1.631 11 0.696 1.665 1.391 12 0.713 1.616 1.260 13 0.741 1.538 1.088 14 0.779 1.436 0.906 15 0.815 1.347 0.776 16 0.883 1.187 0.591 17 0.891 1.170 0.574 18 0.934 1.079 0.489 0.132560e-87 -87.877587 -202.345622 0.189135e+20 19.276773 44.386410 0.488544e+05 4.688904 10.796600 0.200000e+01 0.301030 0.693147 0.105491e+09 8.023215 18.474136 0.183495e+07 6.263624 14.422527 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0428 -1.3808 0.6127 5.2642 -65.3407 -91.3300 -74.4941 9.0703 -0.7442 -2.3566 11.7142 -14.2751 2.5608 9.0703 -0.7442 -2.3566 -42.2174 4.0892 0.1551 -9.7311 -19.8093 -5.2080 -19.6611 1.5100 4.8277 8.0462 -1908.1308 -1079.5363 -420.7048 55.4341 -17.7178 35.5494 16.6421 -12.1734 7.3557 -574.5268 -387.5716 -250.9188 -24.8740 -10.9299 22.4326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -631.6691687 0.753958 0. 0.750012 2.492E-9 7.583E-6 0.2329606 0.2466443 -631.4225244 -631.4215802 -631.478117 9.1188251,-11.1421813,2.0233563,-6.0720456,-0.8681778,1.2602822 C01 [X(C8H14B1N4O1)] 1.999553 -0.4692251 -0.2666825 0.0785067 -0.0354493 -0.1192851 -0.1238952 0.035332 0.0028154 -0.0832036 0.0217189 0.2540232 -0.3089439 0.0469919 -0.0997554 0.0429842 -0.2148957 -0.0309842 0.0904409 -0.104354 -0.4208008 -0.0265131 0.0324438 0.1891694 -0.0124586 -0.1033708 0.0199266 0.0627473 0.0485062 0.1768124 0.1899467 -0.1203921 -0.0865675 -0.0663826 -0.0438402 0.0678887 0.0301416 0.0049927 0.0534986 -0.6450329 0.2045613 0.0600829 0.1523283 -0.2020487 -0.0677417 0.066557 -0.0816231 -0.3551885 0.2285152 0.0166089 -0.0458448 0.0286177 0.2631112 0.013215 -0.0277386 0.0166862 0.2895842 0.0508951 0.0405293 0.003403 0.0423178 0.1592122 -0.0203116 0.0140413 -0.0270362 0.0961297 0.0708449 0.0232646 -0.0214991 0.0210441 0.1648619 -0.0166664 -0.0353213 -0.0137051 0.0762237 0.6667305 -0.1957643 0.0957353 -0.137698 0.2643873 -0.003408 -0.1136834 0.0509931 0.2667809 -0.3216264 -0.2182369 -0.0559357 -0.283723 -0.524978 0.0242517 -0.071288 -0.097724 -0.0772367 -0.1159333 0.0726728 -0.0801231 0.0423138 0.0204784 0.0592528 -0.0628412 0.0665836 0.0133804 -0.0032678 0.0536878 0.1378993 0.0564131 0.0158241 -0.0625712 0.1410012 -0.0457628 -0.1051439 0.49076 -0.2185705 -0.3666899 -0.0222913 0.1945573 -0.1735503 -0.6681609 -0.348011 0.3498063 -0.0868647 0.1656304 0.0150061 0.0805608 0.0321505 0.0591747 -0.0052378 0.1467212 0.0150757 -1.1430402 0.0749166 0.2597531 0.2805286 -0.4813848 -0.0073766 0.4566387 0.1070353 -0.6355176 0.8450444 -0.0233045 -0.0400003 -0.2286109 0.3465995 0.0250992 0.1393422 0.0009263 0.278288 0.0021233 -0.0345211 0.0106396 0.0446162 -0.1066058 0.0038898 -0.0325338 0.028678 0.0288479 -0.0543691 0.0018964 -0.015303 -0.0358217 -0.0042238 -0.0666303 -0.1752645 -0.0688194 -0.0622892 -0.0583671 0.0027045 0.071873 -0.0104445 0.0632485 0.0265523 0.1346139 0.0287064 -0.0533188 1.1998539 -0.0901768 0.0968473 -0.0624944 1.0594269 0.1443491 0.2754602 0.270665 0.4281987 0.0333356 -0.1111763 -0.4224007 -0.1784057 0.1371963 0.2884403 -0.4658877 0.2784111 0.4001712 -0.2588846 -0.2298485 0.1022074 -0.2910693 0.6206933 -0.1663031 0.0840065 -0.1566063 -0.0522466 -0.7859398 -0.1174619 0.5167778 0.2081988 -0.9512106 -0.2432913 0.1685535 0.0886625 -0.5897892 0.2266953 0.155982 -0.1658506 0.1019459 0.1838367 -0.087021 -0.0229735 -0.012958 0.0603504 -0.6475818 0.3804643 -0.252181 0.1441469 -0.9192031 0.1927611 -0.073336 -0.1570312 -0.7662923 0.1369945 -0.0004396 0.1199143 0.0573074 0.1412805 0.0469796 0.0598398 0.0052461 0.2804723 0.1264873 0.0864154 0.0296216 0.0842952 -0.0080132 -0.0744745 0.0987622 -0.0692648 -0.039099 0.1096312 0.036572 0.0625062 0.0656764 -0.1424217 0.0457341 0.0153237 0.0183631 0.0892789 136.2341605|-11.7256479|111.4110034|-3.7827696|2.1186587|115.4201933 -0.000011586 -0.000017328 0.000023990 0.000001933 0.000001359 -0.000013985 -0.000008155 0.000001197 -0.000002485 0.000007853 0.000006389 -0.000000986 -0.000015676 0.000005505 0.000003790 0.000000390 0.000006209 -0.000002215 0.000000482 -0.000001253 0.000001926 -0.000001054 -0.000004524 0.000000093 0.000005004 0.000009622 -0.000002637 0.000005004 -0.000010577 -0.000004216 0.000004270 0.000000428 -0.000000120 -0.000000944 -0.000000978 -0.000000319 0.000001628 -0.000001475 0.000001962 0.000001770 -0.000000365 0.000000482 -0.000001348 0.000001905 0.000001501 -0.000001769 0.000003167 0.000006682 -0.000002761 -0.000002738 0.000003609 -0.000000680 -0.000001004 0.000001589 -0.000002730 -0.000000505 0.000000300 -0.000007859 0.000022314 -0.000012923 -0.000007677 0.000019329 -0.000007478 0.000006489 -0.000020514 0.000004430 0.000005570 -0.000009372 0.000008582 -0.000001446 -0.000002199 -0.000003716 0.000014815 -0.000012154 -0.000009969 0.000005770 0.000010525 0.000006597 -0.000004293 0.000001031 -0.000003585 0.000007001 -0.000003994 -0.000000901 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:1.4,-.1498,-.2193;2.398,-.6499,-.9662;3.5486,-.8033,-.2122;3.2343,-.3855,1.0445;1.9163,.003,.9976;2.2997,-.8696,-1.9488;4.476,-1.1903,-.6228;3.8391,-.3385,1.9445;1.2467,.3817,1.6883;-1.006,-.831,-1.279;-1.91,-.3664,-1.7117;-.4204,-1.199,-2.1428;-1.3574,-1.9995,-.4237;-.5662,-2.6911,-.1104;-2.274,-1.8652,.5864;-3.4546,-1.1657,.288;-3.275,-.0852,.1446;-3.9394,-1.5665,-.6199;-4.1331,-1.2994,1.1414;-.1672,.3505,-.4767;-.839,2.6092,-.2873;-1.1282,2.0414,.8962;-.1602,1.7315,-1.1457;-.3948,1.8192,-2.1277;-.6534,.7061,.9608;-1.288,.0474,1.4048;-1.5715,2.5309,1.7646;-1.0179,3.6497,-.5653; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C8H14BN4O)] 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 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:1.4,-.1498,-.2193;2.398,-.6499,-.9662;3.5486,-.8033,-.2122;3.2343,-.3855,1.0445;1.9163,.003,.9976;2.2997,-.8696,-1.9488;4.476,-1.1903,-.6228;3.8391,-.3385,1.9445;1.2467,.3817,1.6883;-1.006,-.831,-1.279;-1.91,-.3664,-1.7117;-.4204,-1.199,-2.1428;-1.3574,-1.9995,-.4237;-.5662,-2.6911,-.1104;-2.274,-1.8652,.5864;-3.4546,-1.1657,.288;-3.275,-.0852,.1446;-3.9394,-1.5665,-.6199;-4.1331,-1.2994,1.1414;-.1672,.3505,-.4767;-.839,2.6092,-.2873;-1.1282,2.0414,.8962;-.1602,1.7315,-1.1457;-.3948,1.8192,-2.1277;-.6534,.7061,.9608;-1.288,.0474,1.4048;-1.5715,2.5309,1.7646;-1.0179,3.6497,-.5653; chk=86_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_OMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 714 A 630 A 630 952 714 52 51 904.0004773661 28 28 28 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 -0.0210249376 0.000000 1.343070 0.000000 2.245785 1.384151 0.000000 2.239976 2.193671 1.361151 0.000000 1.330759 2.124821 2.185930 1.374868 0.000000 2.078170 1.011688 2.140040 3.172977 3.096787 0.000000 3.272216 2.174449 1.085584 2.229252 3.256083 2.568536 0.000000 3.266022 3.262766 2.225250 1.085323 2.170336 4.220115 2.778862 0.000000 1.986271 3.071836 3.211714 2.225676 1.033852 3.987947 4.270971 2.702752 0.000000 2.715778 3.423084 4.677904 4.855596 3.797130 3.373117 5.532812 5.840209 3.917950 0.000000 3.637330 4.381204 5.677644 5.836169 4.702936 4.246347 6.530392 6.813281 4.699466 1.104704 0.000000 2.848527 3.103092 4.431313 4.917028 4.094754 2.746889 5.126941 5.965679 4.467128 1.106508 1.760071 0.000000 3.326537 4.027202 5.054112 5.083644 4.092291 4.120356 5.892626 5.947285 4.112392 1.490130 2.152087 2.115189 0.000000 3.214943 3.699382 4.528353 4.592735 3.827394 3.861548 5.285771 5.400392 3.995556 2.240335 3.126388 2.525514 1.096545 0.000000 4.134007 5.071014 5.972305 5.721940 4.606314 5.323357 6.890650 6.445589 4.319544 2.481406 2.767738 3.365727 1.370588 2.020960 0.000000 4.985613 6.007634 7.030377 6.776572 5.542200 6.180902 7.982791 7.525046 5.143718 2.926318 2.650213 3.887918 2.366398 3.290606 1.404277 0.000000 4.689554 5.808202 6.870521 6.578020 5.261625 6.006278 7.866909 7.342602 4.800704 2.780516 2.321263 3.823749 2.768460 3.767344 2.089323 1.104671 0.000000 5.538667 6.412727 7.537858 7.458345 6.274491 6.417121 8.423878 8.281877 6.001619 3.095289 2.598303 3.852005 2.625450 3.592042 2.077933 1.104468 1.794461 0.000000 5.812777 6.893411 7.815829 7.424482 6.189699 7.149558 8.788734 8.069984 5.662848 3.982085 3.735409 4.957833 3.262552 4.028217 2.020971 1.098456 1.790038 1.791892 0.000000 1.665088 2.796480 3.899737 3.798109 2.575880 3.121121 4.894341 4.731483 2.586008 1.656261 2.253164 2.289269 2.634734 3.089481 3.237054 3.700147 3.199148 4.233872 4.590157 0.000000 3.553834 4.643313 5.558880 5.228117 4.004291 4.971348 6.541996 5.962679 3.635176 3.584174 3.468498 4.256793 4.639734 5.310262 4.779424 4.628469 3.657979 5.211561 5.307540 2.364079 0.000000 3.526695 4.810966 5.585064 4.994280 3.665229 5.321556 6.645172 5.606811 3.003645 3.605170 3.634604 4.498504 4.257141 4.870905 4.082949 4.008501 3.113908 4.818606 4.500110 2.380689 1.344139 0.000000 2.613745 3.499635 4.588192 4.560841 3.448643 3.669056 5.504981 5.461525 3.439901 2.701696 2.789832 3.106334 3.984259 4.560238 4.517110 4.615430 3.829765 5.043391 5.495552 1.534467 1.402863 2.280899 0.000000 3.277240 3.904512 5.108509 5.300397 4.290383 3.810802 5.920038 6.258135 4.395812 2.849057 2.691755 3.018297 4.290964 4.943846 4.946968 4.909955 4.133485 5.128455 5.864113 2.221399 2.051518 3.119547 1.013468 0.000000 2.518314 3.855280 4.616414 4.038924 2.664418 4.435107 5.693466 4.716100 2.060341 2.739305 3.141945 3.649095 3.119694 3.563184 3.062387 3.435572 2.857448 4.296663 4.020337 1.558661 2.283368 1.418626 2.394145 3.293146 0.000000 3.146681 4.437760 5.170144 4.557142 3.230296 4.995914 6.234283 5.169785 2.572271 2.837929 3.204836 3.858907 2.745460 3.211839 2.302176 2.722740 2.356692 3.705979 3.158839 2.210921 3.102841 2.064058 3.257752 4.051628 1.016708 0.000000 4.466724 5.773287 6.421788 5.667371 4.375232 6.351291 7.491255 6.126982 3.544954 4.570027 4.537996 5.523032 5.035667 5.638698 4.605089 4.403553 3.517124 5.299169 4.649874 3.427745 2.180078 1.090913 3.331721 4.128077 2.195107 2.525381 0.000000 4.516876 5.505925 6.387972 6.079088 4.934586 5.774494 7.322000 6.767169 4.570198 4.537176 4.270740 5.133709 5.661121 6.373119 5.772200 5.463900 4.421348 5.978924 6.091913 3.408248 1.091764 2.175974 2.179921 2.485998 3.335626 4.114726 2.643212 0.000000 C8H14BN4O(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 0 178.9228 AuxInfo=1/0/N:16,10,3,4,21,22,13,1,20,2,5,23,25,15/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4/rA:28nC3NC3C3NHHHHCHHC3HOCHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;;s21;s20s21;s23;s20s22;s25;s22;s21;/rC:-1.3851,-.1447,.194;-2.3683,-.7048,.9176;-3.5114,-.8663,.154;-3.2075,-.3911,-1.0848;-1.9029,.0377,-1.0182;-2.2655,-.9585,1.8915;-4.4269,-1.2984,.546;-3.8112,-.3293,-1.9846;-1.2441,.4638,-1.6915;1.0389,-.7879,1.2362;1.9264,-.3112,1.6897;.4634,-1.2072,2.0831;1.4301,-1.911,.3384;.6626,-2.6153,-.0039;2.3446,-1.7089,-.6623;3.5011,-.9836,-.333;3.2863,.0843,-.1494;3.9963,-1.4029,.5607;4.1858,-1.0628,-1.1883;.1644,.3957,.4762;.7633,2.6804,.3753;1.0738,2.1677,-.8279;.1111,1.7492,1.1971;.3402,1.8069,2.1827;.6426,.8213,-.9449;1.2993,.2007,-1.4112;1.5032,2.7039,-1.6753;.9077,3.7148,.6933; 0.9958595 0.5252308 0.4277004 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= 709 709 709 709 709 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -632.028517555651 -632.190936632178 -0.162419076526 -632.359615101743 -0.168678469565 -632.359905146902 -0.000290045159 -632.359959839496 -0.000054692594 -632.359966885630 -0.000007046134 -632.359967693563 -0.000000807933 -632.359967815058 -0.000000121495 -632.359967843738 -0.000000028680 -632.359967848671 -0.000000004933 -632.359967849287 -0.000000000616 -632.359967849413 -0.000000000127 -632.359967849463 -0.000000000050 -632.359967849 13 0.7545 6.290515132102e+02 -3.282381236089e+03 1.116990302601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571829010 LenY= 1571318500 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. 0.7545 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 C N C C N H H H H C H H C H O C H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 14 1 14 1 1 1 -0.00081 -0.00027 -0.00000 -0.00006 0.00005 0.00002 0.00001 0.00005 0.00007 -0.02112 0.00740 0.00421 0.14699 -0.00828 0.02231 0.00678 0.00155 0.00199 -0.00037 0.04154 0.00041 0.00005 0.00213 0.00016 -0.00087 0.00015 -0.00008 0.00029 -0.91450 -0.08618 -0.00340 -0.06812 0.01467 0.08640 0.02378 0.20182 0.29824 -23.74527 33.09367 18.82985 165.24401 -37.01080 -13.52560 7.62355 6.92285 8.89387 -1.63884 59.58756 0.46624 0.05302 0.68947 0.70121 -0.28112 0.65469 -0.33914 1.29083 -0.32632 -0.03075 -0.00121 -0.02431 0.00523 0.03083 0.00849 0.07201 0.10642 -8.47290 11.80865 6.71896 58.96317 -13.20637 -4.82627 2.72027 2.47024 3.17355 -0.58478 21.26232 0.16637 0.01892 0.24602 0.25021 -0.10031 0.23361 -0.12101 0.46060 -0.30504 -0.02875 -0.00113 -0.02272 0.00489 0.02882 0.00793 0.06732 0.09948 -7.92057 11.03886 6.28096 55.11947 -12.34547 -4.51165 2.54294 2.30921 2.96668 -0.54666 19.87627 0.15552 0.01769 0.22998 0.23390 -0.09377 0.21838 -0.11313 0.43058 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 0.004680 0.003788 0.001989 0.001654 0.001017 0.002879 0.001305 0.000894 0.000724 -0.015659 -0.006914 -0.001292 -0.047944 0.013989 -0.174369 0.007380 0.000218 0.012874 0.006385 -0.008957 -0.003204 -0.000714 -0.003579 -0.002768 0.011996 -0.005259 -0.001132 -0.001014 0.000239 -0.002129 -0.000982 -0.000866 -0.001492 -0.001597 -0.000636 -0.000553 -0.000502 0.051622 0.008308 -0.006497 0.030707 0.017610 0.193800 0.002183 0.004612 -0.006191 -0.003716 0.017418 0.003890 0.001537 0.020336 0.001855 -0.001734 0.004799 0.001520 0.001800 -0.004919 -0.001659 -0.001007 -0.000789 0.000474 -0.001282 -0.000670 -0.000341 -0.000222 -0.035963 -0.001394 0.007789 0.017237 -0.031599 -0.019430 -0.009563 -0.004830 -0.006683 -0.002669 -0.008461 -0.000686 -0.000823 -0.016757 0.000913 -0.010263 0.000460 -0.000388 -0.000786 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 -0.003382 -0.001100 -0.000395 -0.000716 -0.002168 -0.000710 -0.000123 -0.000379 -0.001866 -0.052196 0.005987 -0.005106 -0.487147 0.036558 -0.273646 0.018279 0.008052 0.006666 0.003986 -0.030906 -0.000255 0.000233 -0.026643 -0.001666 -0.004850 -0.002655 0.000079 -0.000026 0.000420 -0.000630 0.000092 0.000847 0.002917 -0.001883 -0.000035 0.000704 0.002124 0.004036 0.003918 -0.012402 0.497941 0.044789 0.240540 -0.006047 -0.001230 0.001536 -0.005084 0.017654 -0.000272 0.001308 -0.007115 -0.000418 0.005054 -0.000295 -0.000137 -0.000003 0.000353 0.000217 -0.000034 -0.000210 -0.003311 0.000282 0.000005 -0.000156 -0.001483 -0.002825 0.011609 0.006242 -0.525532 0.002788 -0.415980 -0.001415 -0.001309 0.000249 -0.002433 -0.027484 -0.001245 -0.001776 0.008281 0.003363 -0.002979 -0.006931 -0.001387 0.000027 -0.0854 -0.1218 0.9889 0.4665 0.8721 0.1477 0.8804 -0.4739 0.0177 -0.005 -0.0015 0.0065 -0.671 -0.203 0.873 -0.239 -0.072 0.312 -0.224 -0.068 0.291 1 C 13 0.1579 0.974 -0.1626 0.1403 0.1409 0.98 0.9774 -0.1776 -0.1144 -0.0023 -0.0017 0.0041 -0.09 -0.066 0.157 -0.032 -0.024 0.056 -0.03 -0.022 0.052 2 N 14 0.0964 0.8581 0.5043 -0.0922 -0.4968 0.863 0.9911 -0.1297 0.0312 -0.001 -0.001 0.002 -0.14 -0.134 0.274 -0.05 -0.048 0.098 -0.047 -0.045 0.091 3 C 13 0.3757 0.6696 -0.6407 -0.0373 0.7017 0.7115 0.926 -0.2434 0.2886 -0.0011 -0.001 0.0021 -0.143 -0.14 0.283 -0.051 -0.05 0.101 -0.048 -0.047 0.094 4 C 13 -0.0021 0.8008 0.599 0.7926 0.3666 -0.4873 0.6098 -0.4737 0.6355 -0.004 -0.0018 0.0057 -0.153 -0.069 0.221 -0.055 -0.024 0.079 -0.051 -0.023 0.074 5 N 14 0.3562 -0.0261 0.9341 0.1424 0.9895 -0.0266 0.9235 -0.1425 -0.3561 -0.002 -0.0017 0.0037 -1.071 -0.911 1.982 -0.382 -0.325 0.707 -0.357 -0.304 0.661 6 H 1 0.0118 -0.0968 0.9952 0.0643 0.9933 0.0958 0.9979 -0.0628 -0.018 -7.0E-4 -6.0E-4 0.0013 -0.358 -0.343 0.701 -0.128 -0.122 0.25 -0.119 -0.114 0.234 7 H 1 -0.4545 -0.4824 0.7488 -0.0323 0.849 0.5273 0.8901 -0.2155 0.4015 -7.0E-4 -6.0E-4 0.0013 -0.356 -0.339 0.695 -0.127 -0.121 0.248 -0.119 -0.113 0.232 8 H 1 -0.6577 -0.0817 0.7488 0.3209 0.869 0.3767 0.6815 -0.488 0.5453 -0.0019 -0.0018 0.0038 -1.028 -0.979 2.006 -0.367 -0.349 0.716 -0.343 -0.326 0.669 9 H 1 0.8547 0.456 -0.248 0.2002 0.1512 0.968 -0.4789 0.877 -0.038 -0.0447 -0.0356 0.0802 -5.995 -4.773 10.768 -2.139 -1.703 3.842 -2.0 -1.592 3.592 10 C 13 0.2821 -0.5966 0.7513 0.9191 -0.0566 -0.39 0.2752 0.8005 0.5324 -0.0091 -0.0089 0.0181 -4.877 -4.773 9.65 -1.74 -1.703 3.443 -1.627 -1.592 3.219 11 H 1 0.8101 0.4158 0.4133 -0.1991 0.8582 -0.4731 -0.5514 0.301 0.778 -0.0102 -0.0088 0.019 -5.464 -4.67 10.134 -1.95 -1.666 3.616 -1.822 -1.558 3.38 12 H 1 -0.6641 0.1182 0.7383 0.5061 0.7979 0.3274 -0.5504 0.591 -0.5897 -0.5148 -0.4939 1.0087 -69.082 -66.275 135.357 -24.65 -23.649 48.299 -23.043 -22.107 45.15 13 C 13 -0.5686 0.2305 0.7897 -0.3792 0.7785 -0.5002 0.73 0.5838 0.3553 -0.063 -0.002 0.065 -33.632 -1.06 34.692 -12.001 -0.378 12.379 -11.218 -0.354 11.572 14 H 1 -0.5549 0.3077 0.7729 0.7324 0.6214 0.2784 -0.3946 0.7206 -0.5701 -0.3577 -0.3151 0.6728 25.883 22.801 -48.683 9.236 8.136 -17.371 8.634 7.605 -16.239 15 O 17 0.6197 -0.6056 0.4992 -0.2201 0.4764 0.8513 0.7533 0.6374 -0.1619 -0.0154 -0.0088 0.0241 -2.06 -1.18 3.24 -0.735 -0.421 1.156 -0.687 -0.393 1.081 16 C 13 0.7925 -0.5797 0.1896 -0.0845 0.2036 0.9754 0.6041 0.789 -0.1124 -0.006 -0.005 0.011 -3.184 -2.666 5.85 -1.136 -0.951 2.087 -1.062 -0.889 1.951 17 H 1 -0.3063 0.941 0.1439 -0.0234 -0.1585 0.9871 0.9516 0.299 0.0706 -0.0083 -0.0068 0.0151 -4.441 -3.607 8.047 -1.585 -1.287 2.871 -1.481 -1.203 2.684 18 H 1 0.0256 0.7564 0.6536 0.5087 -0.5727 0.6428 0.8605 0.3161 -0.3994 -0.0057 -0.0045 0.0102 -3.032 -2.415 5.447 -1.082 -0.862 1.944 -1.012 -0.805 1.817 19 H 1 0.809 0.5821 0.0819 -0.3281 0.3316 0.8845 -0.4877 0.7425 -0.4593 -0.0294 -0.0253 0.0547 -5.035 -4.334 9.369 -1.797 -1.546 3.343 -1.679 -1.446 3.125 20 B 11 0.9894 0.0585 0.133 -0.1432 0.2392 0.9603 -0.0244 0.9692 -0.245 -0.0033 -0.001 0.0042 -0.437 -0.128 0.565 -0.156 -0.046 0.202 -0.146 -0.043 0.189 21 C 13 -0.5576 0.352 0.7518 0.818 0.3871 0.4254 -0.1413 0.8522 -0.5038 -0.0026 1.0E-4 0.0025 -0.352 0.01 0.342 -0.126 0.004 0.122 -0.117 0.003 0.114 22 C 13 0.7886 0.4108 0.4574 -0.2986 -0.3945 0.869 -0.5375 0.8219 0.1884 -0.0216 -0.0181 0.0397 -0.833 -0.697 1.53 -0.297 -0.249 0.546 -0.278 -0.232 0.51 23 N 14 0.8704 0.4272 -0.2448 0.4527 -0.499 0.739 -0.1935 0.754 0.6277 -0.0035 -0.0016 0.0051 -1.85 -0.861 2.711 -0.66 -0.307 0.968 -0.617 -0.287 0.904 24 H 1 -0.1628 0.2079 0.9645 0.3457 0.9276 -0.1416 0.9241 -0.3104 0.2229 -0.0118 -0.0031 0.0148 -0.453 -0.119 0.573 -0.162 -0.042 0.204 -0.151 -0.04 0.191 25 N 14 0.781 0.4394 0.4439 -0.6113 0.3917 0.6877 -0.1283 0.8084 -0.5745 -0.0069 -0.0032 0.0101 -3.693 -1.721 5.414 -1.318 -0.614 1.932 -1.232 -0.574 1.806 26 H 1 0.7474 0.2833 0.6009 0.6632 -0.3721 -0.6494 0.0396 0.8839 -0.466 -0.0012 -0.001 0.0023 -0.647 -0.556 1.203 -0.231 -0.198 0.429 -0.216 -0.185 0.401 27 H 1 PT6838.300S 2024-09-23T14:37:51.000 -19.25609 -14.52198 -14.50436 -14.37777 -14.37472 -10.35356 -10.35310 -10.35086 -10.31269 -10.30092 -10.26321 -10.25817 -10.23709 -6.80954 -1.16891 -1.14305 -1.03087 -0.98855 -0.90538 -0.89070 -0.82997 -0.77846 -0.76706 -0.75626 -0.74111 -0.68069 -0.65136 -0.61403 -0.60776 -0.59430 -0.57173 -0.56544 -0.56181 -0.55319 -0.54778 -0.53688 -0.52243 -0.48020 -0.47559 -0.46352 -0.44180 -0.43508 -0.42584 -0.41630 -0.40984 -0.39504 -0.37759 -0.35806 -0.34514 -0.32252 -0.23144 -0.19799 0.06846 0.07649 0.08644 0.12816 0.12973 0.13680 0.14368 0.14729 0.15622 0.16330 0.16746 0.18066 0.18801 0.19492 0.19949 0.20030 0.20917 0.21429 0.21832 0.23024 0.23776 0.23934 0.24858 0.26153 0.27431 0.28006 0.28958 0.29805 0.30225 0.31263 0.31369 0.31928 0.32988 0.33175 0.35042 0.35493 0.35900 0.36549 0.37182 0.38308 0.39091 0.40375 0.41002 0.41650 0.42501 0.42667 0.43861 0.43970 0.44545 0.45462 0.45893 0.46377 0.47270 0.47551 0.48205 0.48890 0.49312 0.49627 0.50070 0.50379 0.51005 0.51129 0.51471 0.52263 0.52365 0.53257 0.54319 0.56393 0.56650 0.57000 0.57261 0.57567 0.58287 0.58844 0.60117 0.60639 0.61216 0.61702 0.61957 0.62962 0.64381 0.65468 0.66197 0.66977 0.67578 0.68863 0.70222 0.70700 0.71771 0.72521 0.72831 0.73704 0.74639 0.75265 0.77036 0.77892 0.78501 0.79123 0.79859 0.80409 0.81409 0.82376 0.83158 0.84520 0.86371 0.87437 0.88680 0.89698 0.89969 0.90880 0.92332 0.92950 0.95929 0.97549 0.98181 0.98670 1.00413 1.00863 1.01042 1.01738 1.02990 1.03097 1.03527 1.04854 1.05045 1.06955 1.07851 1.08967 1.10068 1.10269 1.10959 1.11299 1.12137 1.12919 1.13476 1.14000 1.16074 1.16268 1.17222 1.17326 1.19451 1.20040 1.20640 1.21889 1.22830 1.24412 1.24992 1.25634 1.26376 1.27879 1.28703 1.29426 1.30703 1.31731 1.33245 1.34029 1.34674 1.35021 1.35471 1.36506 1.37362 1.38573 1.39424 1.40522 1.41657 1.42928 1.43392 1.43873 1.44392 1.45888 1.46271 1.46897 1.48356 1.49308 1.50185 1.51231 1.52494 1.53366 1.53997 1.55322 1.56691 1.57102 1.57555 1.58401 1.59225 1.59801 1.60780 1.61870 1.63348 1.63584 1.64399 1.65856 1.66882 1.67701 1.69518 1.70427 1.71992 1.72887 1.74154 1.74432 1.75099 1.75722 1.76656 1.79709 1.79906 1.82287 1.82652 1.83631 1.85905 1.87113 1.87635 1.88435 1.89947 1.90124 1.91366 1.92848 1.93898 1.95125 1.95836 1.97141 1.97868 1.99513 2.00131 2.02835 2.03576 2.04591 2.06231 2.09811 2.12146 2.13538 2.15318 2.17116 2.18744 2.19692 2.22118 2.22441 2.23158 2.25725 2.27760 2.28127 2.31272 2.31831 2.32425 2.33974 2.36765 2.38329 2.39727 2.40741 2.42331 2.44178 2.45503 2.46017 2.47004 2.48999 2.49925 2.52641 2.54285 2.55003 2.57847 2.58887 2.60142 2.61865 2.63497 2.64992 2.66381 2.67512 2.70251 2.71635 2.72220 2.74102 2.76399 2.76712 2.77745 2.78723 2.79696 2.80378 2.81607 2.82958 2.84168 2.85721 2.86467 2.87979 2.88209 2.89457 2.90816 2.92338 2.93051 2.95099 2.95291 2.96627 2.98055 2.98884 3.00053 3.00513 3.01151 3.02307 3.03350 3.03953 3.05009 3.06010 3.06449 3.06981 3.08237 3.08577 3.09959 3.10530 3.12324 3.13430 3.13534 3.15318 3.16074 3.16785 3.17684 3.19194 3.19751 3.20046 3.20779 3.21162 3.22508 3.23052 3.24613 3.24862 3.25742 3.26264 3.27632 3.28907 3.29835 3.31043 3.31549 3.32210 3.34328 3.35268 3.35741 3.36750 3.38036 3.38473 3.39337 3.39601 3.39918 3.42557 3.43347 3.44112 3.44871 3.45858 3.46595 3.47246 3.49065 3.50210 3.50906 3.51204 3.52349 3.52713 3.54190 3.54612 3.55235 3.56638 3.57332 3.58853 3.59835 3.61572 3.61891 3.63102 3.64150 3.65192 3.66101 3.67304 3.67922 3.68977 3.69459 3.70901 3.72145 3.74261 3.74990 3.75704 3.76411 3.76939 3.78458 3.79843 3.80053 3.80415 3.82156 3.83155 3.83327 3.84366 3.86698 3.87280 3.88944 3.89113 3.90376 3.90849 3.91217 3.92011 3.93582 3.94518 3.95135 3.96765 3.97777 3.99311 3.99998 4.01014 4.01750 4.02486 4.03654 4.04243 4.05696 4.06530 4.07443 4.08408 4.08791 4.11344 4.12004 4.12521 4.13713 4.15702 4.16838 4.17650 4.20025 4.21096 4.22373 4.23325 4.24599 4.25590 4.26539 4.27874 4.29638 4.30869 4.31756 4.32331 4.33202 4.34365 4.34798 4.36724 4.37092 4.38661 4.39081 4.40023 4.40746 4.41732 4.41987 4.43002 4.45544 4.46353 4.46992 4.49104 4.50195 4.51258 4.52309 4.53177 4.55021 4.56206 4.58389 4.62038 4.64318 4.66480 4.67368 4.67706 4.70247 4.72053 4.73662 4.74904 4.75300 4.77442 4.77838 4.78995 4.79323 4.82853 4.84349 4.84828 4.86421 4.87447 4.88120 4.90263 4.91042 4.92516 4.94828 4.96461 4.97769 4.98826 5.00824 5.01772 5.03727 5.04675 5.05269 5.06174 5.06998 5.08225 5.09328 5.12233 5.13405 5.15702 5.15775 5.17632 5.19266 5.20821 5.21412 5.23123 5.23866 5.25031 5.27847 5.29595 5.31072 5.33263 5.34487 5.35995 5.37248 5.37637 5.40491 5.41038 5.42739 5.43083 5.44783 5.45969 5.47217 5.49901 5.50748 5.51922 5.51951 5.54334 5.55241 5.56877 5.57028 5.59180 5.59668 5.61579 5.64408 5.66939 5.67244 5.70179 5.72584 5.72911 5.74281 5.76503 5.77308 5.81247 5.83400 5.85666 5.88319 5.89018 5.89913 5.95769 6.00781 6.04650 6.10843 6.13820 6.14350 6.20291 6.20904 6.25118 6.26851 6.33330 6.51368 6.52099 6.53149 6.59773 6.68685 6.71630 6.75089 6.85824 6.87870 6.93062 7.04822 7.08824 7.36435 7.53828 15.67289 23.00075 23.06023 23.10389 23.49279 23.57488 23.63714 23.63900 23.69775 32.81090 32.94283 33.06427 33.13487 44.36453 -19.25273 -14.52199 -14.50434 -14.37771 -14.37449 -10.35356 -10.35310 -10.35086 -10.31267 -10.29018 -10.26322 -10.25816 -10.23702 -6.80848 -1.16888 -1.13326 -1.03085 -0.98815 -0.90499 -0.89062 -0.81666 -0.77621 -0.76696 -0.75497 -0.74080 -0.68005 -0.63825 -0.61302 -0.60737 -0.59422 -0.57041 -0.56181 -0.56049 -0.54857 -0.54613 -0.52774 -0.51613 -0.47910 -0.47491 -0.46005 -0.43573 -0.42747 -0.42570 -0.41280 -0.39806 -0.39368 -0.36873 -0.34991 -0.34094 -0.32142 -0.21385 0.06408 0.06895 0.07687 0.08649 0.12801 0.12976 0.13732 0.14386 0.14734 0.15743 0.16412 0.16833 0.18076 0.18878 0.19502 0.20020 0.20069 0.20983 0.21485 0.21941 0.23169 0.23949 0.24123 0.24939 0.26156 0.27429 0.28102 0.29015 0.29905 0.30275 0.31361 0.31435 0.32527 0.33251 0.33504 0.35192 0.35698 0.35932 0.36768 0.37305 0.38899 0.39165 0.40550 0.41120 0.41880 0.42533 0.42735 0.44054 0.44240 0.44589 0.45575 0.46011 0.46599 0.47400 0.47571 0.48262 0.49006 0.49385 0.49877 0.50119 0.50509 0.51105 0.51390 0.51655 0.52314 0.52417 0.53321 0.54586 0.56441 0.56831 0.57088 0.57367 0.57698 0.58494 0.58996 0.60234 0.60780 0.61261 0.61857 0.62033 0.63006 0.64486 0.65565 0.66231 0.67033 0.67620 0.68927 0.70250 0.70762 0.71824 0.72609 0.72997 0.73689 0.74730 0.75344 0.77072 0.78004 0.78564 0.79248 0.79951 0.80552 0.81773 0.82462 0.83309 0.84579 0.86441 0.87539 0.88904 0.89876 0.90115 0.90955 0.92413 0.93048 0.95990 0.97653 0.98310 0.98782 1.00646 1.00921 1.01126 1.01957 1.03187 1.03352 1.03615 1.04979 1.05318 1.07064 1.07949 1.09045 1.10183 1.10399 1.11207 1.11446 1.12179 1.13030 1.13653 1.14043 1.16344 1.16400 1.17372 1.17459 1.19850 1.20248 1.20722 1.21908 1.22979 1.24564 1.25191 1.25679 1.26480 1.27957 1.28834 1.29688 1.31040 1.31910 1.33356 1.34265 1.34952 1.35124 1.35574 1.36531 1.37515 1.38680 1.39503 1.40713 1.41734 1.43071 1.43600 1.44044 1.44530 1.46124 1.46424 1.47095 1.48784 1.49382 1.50609 1.51344 1.52735 1.53429 1.54166 1.55433 1.56902 1.57147 1.57660 1.58538 1.59744 1.60006 1.60939 1.62220 1.63586 1.63813 1.64577 1.66001 1.67232 1.67820 1.69887 1.71038 1.72036 1.73121 1.74207 1.74739 1.75305 1.75915 1.76737 1.79883 1.80027 1.82434 1.82723 1.83811 1.86042 1.87262 1.87702 1.88620 1.90031 1.90271 1.91491 1.92981 1.94130 1.95340 1.96016 1.97277 1.98037 1.99615 2.00519 2.03366 2.04168 2.04854 2.06502 2.09844 2.12392 2.13653 2.15798 2.17535 2.18978 2.19861 2.22350 2.22868 2.23392 2.26000 2.28060 2.28256 2.31334 2.32096 2.32659 2.34395 2.36883 2.38753 2.39824 2.40995 2.42386 2.44304 2.45721 2.46254 2.47134 2.49149 2.50313 2.53020 2.54518 2.55194 2.58015 2.58985 2.60234 2.62174 2.63559 2.65182 2.66558 2.67753 2.70527 2.71839 2.72413 2.74224 2.76592 2.76899 2.77918 2.79025 2.79914 2.80447 2.81826 2.83230 2.84569 2.86022 2.86637 2.88095 2.88445 2.89852 2.90937 2.92583 2.93233 2.95398 2.95708 2.97007 2.98476 2.99232 3.00347 3.00725 3.01246 3.02562 3.04083 3.04265 3.05276 3.06172 3.06658 3.07179 3.08417 3.08678 3.10234 3.10798 3.12561 3.13515 3.13689 3.15602 3.16226 3.16959 3.17794 3.19300 3.20050 3.20233 3.21142 3.21365 3.22680 3.23439 3.24856 3.25422 3.26123 3.26898 3.28025 3.28996 3.29898 3.31347 3.32278 3.33066 3.34468 3.35522 3.36277 3.37360 3.38445 3.39067 3.39645 3.39854 3.40457 3.42652 3.43593 3.44367 3.45033 3.45925 3.47219 3.47552 3.49197 3.50506 3.51023 3.51454 3.52398 3.53070 3.54379 3.54813 3.55367 3.56992 3.57407 3.59321 3.60264 3.61890 3.62110 3.63266 3.64238 3.65395 3.66562 3.67638 3.68122 3.69135 3.69828 3.71198 3.72353 3.74549 3.75280 3.75880 3.76661 3.77067 3.78619 3.79993 3.80353 3.80643 3.82654 3.83298 3.83492 3.84644 3.86812 3.87464 3.89056 3.89292 3.90535 3.90964 3.91466 3.92564 3.93666 3.94774 3.95268 3.96843 3.97905 3.99387 4.00109 4.01106 4.01827 4.02699 4.03788 4.04370 4.05758 4.06666 4.07588 4.08668 4.09055 4.11624 4.12216 4.12695 4.13842 4.15812 4.16938 4.17937 4.20247 4.21257 4.22536 4.23418 4.24709 4.25862 4.26654 4.27962 4.29789 4.30967 4.31881 4.32372 4.33259 4.34433 4.34870 4.36801 4.37176 4.38760 4.39135 4.40157 4.40773 4.41907 4.42051 4.43185 4.45601 4.46562 4.47053 4.49206 4.50326 4.51390 4.52441 4.53335 4.55144 4.56247 4.58486 4.62245 4.64897 4.66678 4.67443 4.67803 4.70525 4.72142 4.73846 4.74928 4.75434 4.77493 4.77943 4.79045 4.79774 4.82986 4.84535 4.84940 4.86595 4.87821 4.88532 4.90503 4.91228 4.92756 4.95032 4.96542 4.97965 4.99020 5.01204 5.02037 5.03754 5.04746 5.05318 5.06206 5.07278 5.08264 5.09545 5.12391 5.13498 5.15785 5.15901 5.17806 5.19316 5.20909 5.21865 5.23170 5.24134 5.25161 5.27903 5.29672 5.31146 5.33483 5.34507 5.36135 5.37292 5.37796 5.40535 5.41198 5.42795 5.43231 5.44814 5.46035 5.47328 5.49955 5.50945 5.51959 5.52226 5.54410 5.55410 5.56992 5.57200 5.59356 5.59970 5.61640 5.64434 5.66964 5.67299 5.70395 5.73000 5.73101 5.74384 5.76663 5.77318 5.81251 5.83431 5.85743 5.88407 5.89079 5.89939 5.95771 6.00853 6.05431 6.10912 6.13966 6.14953 6.20489 6.21585 6.25127 6.26876 6.33332 6.51821 6.52137 6.53199 6.60398 6.68713 6.71640 6.75139 6.86794 6.87937 6.94182 7.04827 7.09905 7.36764 7.54349 15.67468 23.00075 23.07338 23.10892 23.49307 23.57496 23.63718 23.63900 23.69783 32.81104 32.94288 33.06428 33.13499 44.36770 2-A. -5.0868 -1.4775 0.5493 5.3255 -66.4883 -92.6525 -75.1739 9.2158 -0.7887 -2.3568 11.6166 -14.5476 2.9310 9.2158 -0.7887 -2.3568 -46.7406 3.3639 -0.1093 -10.3019 -21.0166 -6.2326 -20.3194 0.9959 4.1819 8.9077 -1935.5539 -1104.9365 -430.8985 57.1909 -18.1509 39.8456 19.5012 -11.7685 6.1425 -585.2748 -390.6094 -257.2847 -25.7632 -12.2423 24.2231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BERON07 GRUFOR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-632.3599678 S2=0.754502 S2-1=0. S2A=0.750015 RMSD=8.429e-09 Dipole=2.0181731,-0.5076294,-0.2432468 Quadrupole=9.0528219,-11.3508681,2.2980462,-6.1744808,-0.9038945,1.2414148 PG=C01 [X(C8H14B1N4O1)] 0 1.3999714024 -0.149835465 -0.2193240479 0 2.3979732289 -0.6498878852 -0.9661692944 0 3.548580879 -0.8032714588 -0.2122129713 0 3.2342523957 -0.3855355042 1.0445388382 0 1.9162722113 0.0030372253 0.9976324339 0 2.2997485085 -0.8695911055 -1.94881599 0 4.4760227347 -1.1902814164 -0.6227814632 0 3.8390872509 -0.3384718019 1.9444752787 0 1.2466820178 0.3817381687 1.6883456498 0 -1.005972096 -0.8309716731 -1.2790134133 0 -1.9100072974 -0.3663890054 -1.7117429666 0 -0.4204160606 -1.1989696133 -2.1427615585 0 -1.3573830058 -1.9994553477 -0.4236518512 0 -0.5662373887 -2.6910977598 -0.1103958367 0 -2.2740468502 -1.8651814151 0.5864019794 0 -3.4546058464 -1.1657413171 0.2879776414 0 -3.2749940489 -0.085240231 0.1446057506 0 -3.9394485065 -1.5665221753 -0.6198502644 0 -4.1331337634 -1.2994163291 1.1414044467 0 -0.1671630734 0.3505201498 -0.4767188635 0 -0.8389590361 2.6092063009 -0.2872540691 0 -1.1281760609 2.0414090281 0.8962444147 0 -0.1602223102 1.731467724 -1.1456915393 0 -0.3948219193 1.8191814642 -2.1277236647 0 -0.6534405986 0.706134435 0.9608122888 0 -1.2879539255 0.0473731619 1.4047970552 0 -1.5715014655 2.5308617106 1.7645706813 0 -1.017878426 3.6497009754 -0.5652944548