Gaussian 16 GINC-O0384 OSASU81 Checkingoptimization ES64L-G16RevA.03 11-Jul-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 33 33 326 (5D, 7F) def2TZVP 57 57 C1[X(C5H13NO2)] C1[X(C5H13NO2)] RM06L def2TZVP FOpt #popt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 106.059 0 1 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:2.1418,-.8064,.0787;3.0889,.2631,.074;4.4752,-.3462,-.0837;3.0499,.8385,1.0063;2.8912,.9531,-.7595;5.4811,.7194,-.1516;4.4656,-1.0143,-.9569;4.6851,-.9648,.7927;1.2658,-.447,.2434;6.836,.1834,.043;7.7605,1.3321,.4218;6.7881,-.5159,.8819;7.1664,2.024,1.5214;8.7468,.932,.6844;7.8853,2.0055,-.4389;7.767,2.7132,1.8179;7.2302,-.3337,-.8068;5.4612,1.3899,-1.4596;4.955,.7704,-2.1702;4.949,2.3253,-1.3731;6.4651,1.5619,-1.7875; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.32018322/Gau-23750.inp" -scrdir="/tmp/slurmtmp.32018322/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 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=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53,140=2/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53,140=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 1 1 14 1 1 1 12 12 1 16 1 1 1 1 12 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 1 1 0 0 1 0 1 1 1 1 0 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 (Enter /usr/local/gaussian/g16a03/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 1 1 2 2 2 3 3 3 6 6 10 10 10 11 11 11 13 18 18 18 2 9 3 4 5 6 7 8 10 18 11 12 17 13 14 15 16 19 20 21 1.4286 0.9611 1.5225 1.0963 1.0999 1.4669 1.0995 1.0931 1.47 1.47 1.5225 1.0931 1.07 1.4286 1.0963 1.0999 0.9611 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 6 6 6 11 11 12 10 10 10 13 13 14 11 6 6 6 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 18 18 18 18 18 18 9 3 4 5 4 5 5 6 7 8 7 8 8 10 18 18 11 12 17 12 17 17 13 14 15 14 15 15 16 19 20 21 20 21 21 108.9558 107.7197 111.5022 110.6704 109.2983 109.648 107.9886 109.787 108.5113 108.5647 114.2399 108.4523 107.1257 111.1673 111.2969 107.255 108.5113 107.1257 114.2399 108.5647 109.787 108.4523 107.7197 109.2983 109.648 111.5022 110.6704 107.9886 108.9558 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 1 1 1 4 4 4 5 5 5 2 2 7 7 8 8 3 3 3 18 18 18 3 3 3 10 10 10 6 6 6 12 12 12 17 17 17 10 14 15 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 3 4 5 6 7 8 6 7 8 6 7 8 10 18 10 18 10 18 11 12 17 11 12 17 19 20 21 19 20 21 13 14 15 13 14 15 13 14 15 16 16 16 175.8071 55.8881 -64.337 177.6081 52.1167 -63.9891 -61.0876 173.4211 57.3153 57.1066 -68.3848 175.5095 165.4248 -75.0804 -72.4329 47.0619 46.9524 166.4472 -161.4514 -44.4192 75.7107 76.6712 -166.2967 -46.1668 -18.0474 101.9526 -138.0474 103.749 -136.251 -16.251 52.1167 173.4211 -68.3848 -63.9891 57.3153 175.5095 177.6081 -61.0876 57.1066 175.8071 55.8881 -64.337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 366 A 326 A 512 366 412.0321636642 21 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 33 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00160 0.00181 0.00336 0.00418 0.00726 0.00873 0.02366 0.04296 0.04640 0.05239 0.05429 0.05566 0.05632 0.05815 0.06072 0.07008 0.07399 0.09344 0.09784 0.11147 0.11337 0.12802 0.13102 0.13441 0.14130 0.15287 0.15673 0.16031 0.16171 0.17093 0.18690 0.19395 0.21511 0.24300 0.27079 0.29841 0.31132 0.32755 0.33391 0.33716 0.33759 0.34018 0.34144 0.34458 0.34654 0.34739 0.36361 0.37107 0.37378 0.37816 0.39665 0.41355 0.43305 0.44320 0.55299 0.55924 -1.26511847e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.68658 1.81907 2.85402 2.07363 2.06901 2.74989 2.08793 2.06526 2.75828 2.74399 2.84442 2.06497 2.08678 2.68527 2.07131 2.07086 1.81922 2.08402 2.05650 2.05720 1.88269 1.86705 1.93980 1.92206 1.91482 1.94633 1.87464 1.98122 1.90471 1.88315 1.95018 1.88211 1.85699 1.90755 1.94637 1.94734 2.00379 1.87337 1.94533 1.89898 1.87664 1.86027 1.91151 1.88187 1.94196 1.93574 1.93093 1.86095 1.88004 1.96856 1.92785 1.92842 1.88459 1.88484 1.86590 -3.03673 1.15652 -0.91877 -2.97449 1.12107 -0.88982 -0.86857 -3.05620 1.21610 1.20615 -0.98148 -2.99237 2.96653 -1.15532 -1.15355 1.00779 0.88127 3.04261 -3.03088 -0.91757 1.11330 1.09154 -3.07834 -1.04747 -1.08167 1.02907 3.09005 1.05700 -3.11545 -1.05447 1.02114 3.12915 -1.11915 -1.07808 1.02993 3.06482 -3.08644 -0.97843 1.05646 3.11364 1.03865 -1.02271 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00006 0.00015 -0.00015 -0.00017 0.00007 0.00005 -0.00011 -0.00003 0.00016 0.00002 -0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00006 -0.00006 0.00004 -0.00003 0.00001 -0.00006 0.00012 -0.00011 0.00006 0.00017 -0.00024 0.00003 -0.00003 0.00003 0.00004 -0.00004 -0.00008 0.00008 -0.00014 -0.00008 0.00010 -0.00020 0.00035 -0.00004 -0.00019 0.00000 0.00009 0.00006 0.00001 0.00004 0.00017 -0.00003 0.00014 -0.00014 0.00016 -0.00009 -0.00003 0.01410 0.01397 0.01392 0.00582 0.00592 0.00598 0.00588 0.00598 0.00604 0.00597 0.00607 0.00613 0.00614 0.00615 0.00593 0.00594 0.00597 0.00598 0.00369 0.00329 0.00325 0.00377 0.00337 0.00333 0.00475 0.00503 0.00499 0.00469 0.00497 0.00493 0.00064 0.00060 0.00069 0.00097 0.00094 0.00103 0.00094 0.00090 0.00100 -0.00112 -0.00104 -0.00113 -0.00002 0.00003 -0.00007 -0.00015 0.00015 0.00018 -0.00007 -0.00005 0.00012 0.00003 -0.00016 -0.00002 0.00004 0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00006 -0.00004 0.00004 -0.00001 0.00006 -0.00012 0.00010 -0.00007 -0.00018 0.00024 -0.00003 0.00004 -0.00003 -0.00004 0.00004 0.00009 -0.00008 0.00013 0.00008 -0.00010 0.00020 -0.00035 0.00005 0.00018 0.00000 -0.00008 -0.00006 -0.00001 -0.00003 -0.00018 0.00003 -0.00014 0.00014 -0.00016 0.00010 0.00003 -0.01425 -0.01412 -0.01407 -0.00593 -0.00604 -0.00610 -0.00599 -0.00610 -0.00616 -0.00610 -0.00620 -0.00626 -0.00629 -0.00630 -0.00607 -0.00609 -0.00612 -0.00613 -0.00376 -0.00335 -0.00330 -0.00384 -0.00344 -0.00339 -0.00492 -0.00521 -0.00517 -0.00486 -0.00515 -0.00511 -0.00069 -0.00066 -0.00074 -0.00103 -0.00099 -0.00108 -0.00100 -0.00097 -0.00105 0.00085 0.00077 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00015 -0.00015 -0.00014 -0.00015 -0.00014 -0.00015 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00017 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00028 -0.00027 -0.00028 2.68658 1.81907 2.85402 2.07363 2.06901 2.74990 2.08793 2.06526 2.75829 2.74399 2.84442 2.06497 2.08678 2.68528 2.07130 2.07086 1.81922 2.08402 2.05650 2.05721 1.88269 1.86706 1.93980 1.92207 1.91482 1.94632 1.87464 1.98122 1.90472 1.88315 1.95018 1.88211 1.85699 1.90755 1.94637 1.94733 2.00379 1.87337 1.94533 1.89898 1.87664 1.86028 1.91151 1.88187 1.94196 1.93574 1.93093 1.86095 1.88003 1.96856 1.92785 1.92843 1.88459 1.88484 1.86590 -3.03688 1.15637 -0.91892 -2.97460 1.12096 -0.88994 -0.86868 -3.05631 1.21598 1.20603 -0.98160 -2.99250 2.96638 -1.15547 -1.15370 1.00764 0.88113 3.04246 -3.03095 -0.91764 1.11324 1.09147 -3.07841 -1.04753 -1.08185 1.02889 3.08987 1.05683 -3.11562 -1.05464 1.02109 3.12909 -1.11919 -1.07813 1.02987 3.06477 -3.08650 -0.97849 1.05640 3.11337 1.03838 -1.02299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000498 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.116167e-10 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 1 1 2 2 2 3 3 3 6 6 10 10 10 11 11 11 13 18 18 18 2 9 3 4 5 6 7 8 10 18 11 12 17 13 14 15 16 19 20 21 1.4217 0.9626 1.5103 1.0973 1.0949 1.4552 1.1049 1.0929 1.4596 1.4521 1.5052 1.0927 1.1043 1.421 1.0961 1.0959 0.9627 1.1028 1.0883 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 6 6 6 11 11 12 10 10 10 13 13 14 11 6 6 6 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 18 18 18 18 18 18 9 3 4 5 4 5 5 6 7 8 7 8 8 10 18 18 11 12 17 12 17 17 13 14 15 14 15 15 16 19 20 21 20 21 21 107.8701 106.9742 111.1424 110.1261 109.711 111.5163 107.4091 113.5157 109.1319 107.8963 111.7371 107.837 106.3977 109.2943 111.5186 111.5743 114.8088 107.336 111.4592 108.8035 107.5238 106.5858 109.5217 107.8232 111.266 110.9097 110.6342 106.6243 107.7182 112.7903 110.4579 110.4906 107.9791 107.9932 106.9081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 1 1 1 4 4 4 5 5 5 2 2 7 7 8 8 3 3 3 18 18 18 3 3 3 10 10 10 6 6 6 12 12 12 17 17 17 10 14 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 3 4 5 6 7 8 6 7 8 6 7 8 10 18 10 18 10 18 11 12 17 11 12 17 19 20 21 19 20 21 13 14 15 13 14 15 13 14 15 16 16 -173.992 66.2637 -52.6417 -170.4255 64.2326 -50.9828 -49.7653 -175.1071 69.6774 69.1074 -56.2345 -171.45 169.9696 -66.1947 -66.0937 57.742 50.493 174.3287 -173.6566 -52.5731 63.7871 62.5406 -176.3759 -60.0157 -61.9753 58.9613 177.0468 60.5614 -178.5021 -60.4165 58.5071 179.2872 -64.1224 -61.7694 59.0107 175.6012 -176.8399 -56.0598 60.5306 178.3986 59.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Iterative solution Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:2.1418,-.8064,.0787;3.0889,.2631,.074;4.4751,-.3462,-.0837;3.0499,.8385,1.0063;2.8912,.9531,-.7595;5.4811,.7193,-.1516;4.4656,-1.0143,-.9569;4.6851,-.9649,.7927;1.2658,-.447,.2434;6.836,.1833,.043;7.7605,1.3322,.4218;6.7881,-.5159,.8819;7.1664,2.024,1.5214;8.7468,.932,.6844;7.8854,2.0055,-.4389;7.767,2.7132,1.8179;7.2302,-.3337,-.8068;5.4612,1.3899,-1.4596;4.955,.7704,-2.1702;4.949,2.3253,-1.3731;6.4651,1.5619,-1.7876; 0.000000 1.428562 0.000000 2.383823 1.522464 0.000000 2.095375 1.096252 2.150077 0.000000 2.088020 1.099888 2.157254 1.776588 0.000000 3.678570 2.445797 1.466944 2.695501 2.670596 0.000000 2.552567 2.142368 1.099505 3.048099 2.527472 2.164538 0.000000 2.646325 2.138327 1.093099 2.443689 3.050548 2.088507 1.763973 0.000000 0.961113 1.963807 3.227560 2.327521 2.368075 4.391508 3.464283 3.501637 0.000000 4.797536 3.748132 2.422839 3.961290 4.098582 1.470000 2.837791 2.550856 5.609355 0.000000 6.021696 4.805012 3.723696 4.772353 5.024910 2.428971 4.273516 3.856441 6.736359 1.522464 0.000000 4.724165 3.865778 2.512176 3.977986 4.476418 2.074151 3.003942 2.152297 5.559560 1.093099 2.138327 0.000000 5.944606 4.671364 3.928937 4.314635 4.962517 2.709412 4.760985 3.952344 6.523459 2.383823 1.428562 2.646325 0.000000 6.856691 5.729914 4.524427 5.706726 6.031034 3.377650 4.981000 4.484096 7.619777 2.150077 1.096252 2.443689 2.095375 0.000000 6.415846 5.128872 4.157671 5.179974 5.113945 2.741744 4.591557 4.536713 7.092174 2.157254 1.099888 3.050548 2.088020 1.776588 0.000000 6.859680 5.561418 4.879784 5.140487 5.789219 3.616584 5.700261 4.906900 7.398084 3.227560 1.963807 3.501637 0.961113 2.327521 2.368075 0.000000 5.186406 4.275779 2.848355 4.704884 4.526020 2.144139 2.851063 3.071498 6.057185 1.070000 2.136758 1.755040 3.314090 2.475045 2.456976 4.057209 0.000000 4.267106 3.041259 2.424714 3.492683 2.699246 1.470000 2.650242 3.349603 4.886263 2.367225 2.971500 3.297752 3.492261 3.949865 2.701393 4.220194 2.554626 0.000000 3.931719 2.962494 2.414718 3.704641 2.506593 2.086720 2.212918 3.444288 4.573652 2.963354 3.860687 3.785555 4.482122 4.748951 3.620770 5.252324 2.873054 1.070000 0.000000 4.449208 3.131543 3.003982 3.387986 2.548358 2.086720 3.399948 3.947840 4.885126 3.186590 3.480329 4.066913 3.658616 4.538481 3.097958 4.274833 3.548924 1.070000 1.747303 0.000000 5.270880 4.068255 3.240930 4.471247 3.768320 2.086720 3.365192 4.026216 5.932347 2.321434 2.571401 3.398143 3.413834 3.422506 2.008230 4.002474 2.267286 1.070000 1.747303 1.747303 0.000000 C5H13NO2 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 0 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:3.4248,-.482,.1522;2.1652,-.2795,-.4907;1.1227,-.0494,.5946;1.8765,-1.1495,-1.0919;2.2053,.5952,-1.1564;-.1819,.2209,-.0192;1.4822,.7482,1.2606;1.0402,-.9583,1.1963;4.0846,-.6944,-.5136;-1.2664,.1064,.9665;-2.5821,-.0652,.22;-1.0768,-.7983,1.55;-2.4207,-1.1432,-.7035;-3.3832,-.2694,.9399;-2.8308,.8659,-.3099;-3.2613,-1.3104,-1.1383;-1.3374,.9349,1.6398;-.2392,1.5809,-.5744;.5413,2.1742,-.146;-.113,1.5383,-1.6361;-1.1877,2.02,-.3453; 4.1235614 0.8961938 0.8534374 -18.96179 -18.95869 -14.16190 -10.08511 -10.08507 -10.06121 -10.05903 -10.04669 -0.98880 -0.98650 -0.87934 -0.71597 -0.68208 -0.62958 -0.56161 -0.53572 -0.47927 -0.47392 -0.44236 -0.43071 -0.40625 -0.39185 -0.37825 -0.36095 -0.35701 -0.34167 -0.31620 -0.31024 -0.30193 -0.28408 -0.23856 -0.23652 -0.18693 0.05242 0.05540 0.07188 0.08309 0.08737 0.09755 0.10997 0.11577 0.11950 0.13190 0.13643 0.14629 0.15399 0.16168 0.16472 0.17560 0.18320 0.20372 0.22007 0.23447 0.25255 0.27723 0.28783 0.29230 0.29710 0.31940 0.32189 0.33054 0.34716 0.34818 0.36649 0.37358 0.38480 0.38919 0.39513 0.40260 0.40560 0.41562 0.41840 0.42806 0.43375 0.43741 0.44952 0.45925 0.46966 0.47839 0.48034 0.49464 0.50191 0.50675 0.52007 0.53640 0.54528 0.56343 0.57358 0.58888 0.60799 0.62825 0.64165 0.66424 0.67072 0.68920 0.75283 0.75821 0.78376 0.82157 0.83958 0.85005 0.86531 0.87219 0.88241 0.89052 0.90865 0.94397 0.95023 0.95873 0.98459 1.02287 1.04148 1.05203 1.05959 1.08289 1.09630 1.13884 1.16119 1.18122 1.21789 1.24068 1.24744 1.29843 1.34317 1.38995 1.43292 1.45507 1.45594 1.47346 1.49139 1.50216 1.52413 1.53475 1.54464 1.56476 1.56860 1.57513 1.58505 1.59801 1.59906 1.61616 1.62323 1.62998 1.64617 1.67028 1.68745 1.69919 1.73897 1.76004 1.77807 1.81969 1.83127 1.84022 1.85529 1.86075 1.88170 1.90064 1.93378 1.97108 1.98137 2.00405 2.01573 2.04063 2.06032 2.06267 2.10982 2.14142 2.14539 2.17675 2.19180 2.20497 2.23585 2.25665 2.26880 2.29404 2.29783 2.31744 2.32742 2.34730 2.35230 2.39698 2.40137 2.44924 2.45349 2.47218 2.47796 2.50383 2.53603 2.54217 2.55720 2.56038 2.58300 2.59094 2.59767 2.62571 2.63826 2.66715 2.67484 2.69249 2.71835 2.74383 2.76135 2.77551 2.79911 2.80961 2.84407 2.85127 2.86975 2.88936 2.89859 2.90832 2.91755 2.94778 3.00180 3.03171 3.06391 3.08677 3.10656 3.11416 3.13032 3.16521 3.17157 3.17723 3.19548 3.21867 3.23539 3.24268 3.27902 3.29526 3.33625 3.34926 3.35939 3.38474 3.39171 3.41235 3.43922 3.45234 3.46897 3.49065 3.50989 3.52122 3.54134 3.55450 3.59190 3.61695 3.63485 3.64605 3.67043 3.70296 3.70792 3.76239 3.80908 3.83759 3.85476 3.87865 3.89718 3.94087 3.95081 3.96782 3.98021 4.00880 4.03556 4.05272 4.07435 4.11329 4.16127 4.18993 4.21740 4.24761 4.27777 4.30368 4.38510 4.41344 4.44802 4.49076 4.51091 4.60504 4.63835 4.74566 4.77654 4.87607 4.88439 4.95011 5.08341 5.14578 5.29669 5.38609 5.39222 5.42504 5.45525 5.46263 5.49016 5.50571 5.54838 5.60146 5.61465 5.64715 5.75940 5.83111 5.84223 5.87571 5.88857 5.91905 5.99766 6.01204 6.04112 6.40889 6.41726 6.57602 6.61415 6.83028 6.83523 6.86943 6.87836 7.11959 7.12356 7.31094 7.31651 22.47365 22.48047 22.58736 22.61022 22.72300 32.71896 43.97335 44.00601 1-A. -1.9675 1.5304 -0.8754 2.6419 -38.1736 -50.7857 -49.2234 -1.6190 -6.4030 0.6399 7.8873 -4.7248 -3.1625 -1.6190 -6.4030 0.6399 -23.4676 -3.2596 -5.1857 0.6946 -16.7284 -39.0428 -2.6221 -3.7035 -2.6482 1.3182 -996.4452 -267.8062 -193.4191 8.2238 -58.4063 1.6595 6.1033 7.7897 4.8368 -244.8651 -222.8240 -71.8091 35.6016 4.0684 7.2569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:2.1728,-.9074,.1756;3.0108,.2176,-.0555;4.4349,-.2853,-.0519;2.8834,.9739,.7292;2.7539,.689,-1.0097;5.4267,.7795,-.0564;4.576,-.9796,-.8998;4.5806,-.8747,.8569;1.2591,-.6193,.0816;6.7479,.209,.1875;7.8505,1.2194,.3576;6.6795,-.394,1.0962;7.5409,2.0818,1.4437;8.7812,.6719,.5459;8.0064,1.7961,-.5611;8.2724,2.6994,1.5452;7.0479,-.477,-.6243;5.3917,1.5346,-1.2962;5.6281,.9175,-2.1791;4.4072,1.9732,-1.4468;6.1031,2.3579,-1.2611; 0.000000 1.421679 0.000000 2.357071 1.510280 0.000000 2.085822 1.097319 2.145452 0.000000 2.071497 1.094873 2.166249 1.766853 0.000000 3.672497 2.480380 1.455180 2.668972 2.839175 0.000000 2.633797 2.143715 1.104885 3.055221 2.473083 2.128195 0.000000 2.502565 2.118908 1.092888 2.512792 3.044058 2.070321 1.759814 0.000000 0.962610 1.946196 3.196095 2.365611 2.266531 4.398250 3.477704 3.420330 0.000000 4.709366 3.744997 2.377325 3.976562 4.197120 1.459621 2.704088 2.513900 5.551964 0.000000 6.065721 4.959554 3.754792 4.987054 5.303447 2.497968 4.139953 3.914950 6.848645 1.505205 0.000000 4.628325 3.893556 2.523495 4.051730 4.584560 2.067631 2.958276 2.166472 5.519129 1.092737 2.126035 0.000000 6.273727 5.122962 4.181780 4.840479 5.556495 2.901070 4.863595 4.224713 6.972246 2.390462 1.420984 2.644342 0.000000 6.804583 5.819413 4.490433 5.908392 6.224843 3.409839 4.743541 4.487054 7.646230 2.115897 1.096089 2.419963 2.081432 0.000000 6.471665 5.263384 4.165018 5.346580 5.386620 2.818339 4.425712 4.569446 7.195368 2.159413 1.095854 3.050242 2.077884 1.757724 0.000000 7.217296 6.033735 5.117171 5.717024 6.404937 3.788023 5.759854 5.184257 7.895695 3.220148 1.943864 3.508273 0.962688 2.316935 2.307215 0.000000 4.958974 4.135652 2.681784 4.612997 4.466123 2.128206 2.537480 2.905070 5.833377 1.104278 2.118025 1.761365 3.326684 2.386108 2.467727 4.036716 0.000000 4.300126 2.990424 2.403361 3.272347 2.784842 1.452059 2.672781 3.331424 4.859679 2.407831 2.979924 3.331873 3.524954 3.952960 2.728573 4.210514 2.690856 0.000000 4.562216 3.442308 2.719482 3.999314 3.111367 2.136650 2.518428 3.677813 5.153702 2.712275 3.386004 3.681405 4.258986 4.174643 3.007667 4.902832 2.525414 1.102815 0.000000 3.990330 2.639677 2.654749 2.838203 2.138652 2.096997 3.007782 3.667080 4.355239 3.355874 3.959806 4.151337 4.264541 4.979512 3.710737 4.941517 3.694984 1.088252 1.772397 0.000000 5.307901 3.949302 3.351426 4.030322 3.750454 2.097683 3.688016 4.153744 5.842222 2.670544 2.640012 3.669073 3.075630 3.644137 2.104260 3.563411 3.055235 1.088626 1.772855 1.748859 0.000000 C5H13NO2 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 0 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:3.4475,-.6173,-.044;2.297,.091,-.4866;1.1616,-.2945,.4316;2.0428,-.1736,-1.5207;2.4855,1.1692,-.4613;-.1381,.1767,-.0226;1.3888,.055,1.4549;1.1241,-1.3857,.4795;4.2,-.3099,-.5596;-1.1845,-.4394,.7872;-2.5892,-.1546,.3273;-1.0192,-1.5194,.7661;-2.7513,-.6051,-1.0105;-3.2759,-.6781,1.0024;-2.8246,.9128,.4066;-3.6627,-.4339,-1.2689;-1.1118,-.13,1.8448;-.2207,1.626,.0109;-.105,2.0371,1.0277;.5502,2.0656,-.619;-1.1793,1.9622,-.3806; 4.5493492 0.8419092 0.8096119 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= 363 363 363 363 363 MxSgAt= 21 MxSgA2= 21. 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= 363 363 363 363 363 MxSgAt= 21 MxSgA2= 21. 1 -7.74057579e-01 6.02102704e-01 -3.44428153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 1 1 7 1 1 1 6 6 1 8 1 1 1 1 6 1 1 1 0.005336446 0.001419487 0.000069933 0.002308741 -0.005729227 -0.003182799 -0.005953269 0.010855469 0.007312368 -0.001112402 -0.000140529 -0.000832165 -0.000905008 -0.000664491 0.002123585 0.006585673 -0.019407524 -0.012144162 0.002896060 0.000153410 -0.002587907 0.000274046 0.000231008 -0.000684589 -0.000480114 0.002338198 0.000128682 -0.008929889 0.019700856 0.032385789 -0.004290340 -0.003730189 0.000696514 0.001983440 -0.000817789 -0.000909005 0.003648289 -0.003617389 -0.001867932 -0.000190379 0.001481161 -0.000360835 0.001768218 -0.000197198 0.003335261 0.003096029 0.000393091 -0.001402458 0.005461675 -0.009584906 -0.015462537 -0.007705015 -0.004837388 0.020523098 -0.005989280 -0.006343262 -0.015488911 -0.006398772 0.013605336 -0.004340387 0.008595851 0.004891879 -0.007311540 0.032385789 0.008039878 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -403.630252180787 -403.630332954817 -0.000080774030 -403.630333162090 -0.000000207273 -403.630333193972 -0.000000031882 -403.630333211394 -0.000000017422 -403.630333212502 -0.000000001108 -403.630333211449 0.000000001053 -403.630333211980 -0.000000000530 -403.630333212 8 4.019775187580e+02 -1.763641724442e+03 5.481876610949e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763668435 LenY= 14763534038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT67284.200S 2024-07-12T00:20:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C H H N H H H C C H O H H H H C H H H -0.635773 0.160781 0.044267 0.034815 0.043905 -0.300858 0.035828 0.047457 0.369687 0.033072 0.139929 0.048284 -0.626809 0.044881 0.044056 0.363686 0.051612 -0.104938 0.062109 0.072903 0.071104 -0.00000 -18.96276 -18.96109 -14.16618 -10.08574 -10.08518 -10.06310 -10.06196 -10.05475 -0.99220 -0.99094 -0.88645 -0.71803 -0.68592 -0.63443 -0.56111 -0.53263 -0.48268 -0.47702 -0.44038 -0.43489 -0.41224 -0.39571 -0.37969 -0.35763 -0.35389 -0.33587 -0.32358 -0.31865 -0.30320 -0.28812 -0.23844 -0.23717 -0.18834 0.04732 0.05456 0.07058 0.08379 0.09193 0.09626 0.10461 0.11981 0.12083 0.13349 0.13969 0.14658 0.15618 0.15924 0.17347 0.18741 0.19572 0.20053 0.20802 0.23651 0.23775 0.26422 0.28284 0.29435 0.30812 0.32092 0.32510 0.33906 0.34162 0.35097 0.36499 0.37717 0.38560 0.38882 0.39237 0.39966 0.41145 0.42140 0.42855 0.43476 0.43794 0.44475 0.44718 0.45107 0.46579 0.47790 0.48150 0.49437 0.50324 0.50551 0.52351 0.52668 0.54439 0.54684 0.57341 0.59209 0.59903 0.63278 0.64173 0.67801 0.68891 0.70108 0.72981 0.76332 0.78917 0.80647 0.83143 0.84367 0.85201 0.85680 0.88067 0.89596 0.90411 0.93048 0.93197 0.94680 0.97678 0.98905 1.02617 1.06532 1.06857 1.09149 1.10859 1.14033 1.16221 1.18129 1.19820 1.23112 1.25283 1.32052 1.35175 1.38145 1.42236 1.43107 1.46980 1.47974 1.50177 1.50980 1.51737 1.53566 1.53904 1.55565 1.56974 1.58262 1.59309 1.59786 1.60486 1.60855 1.61864 1.63064 1.64983 1.66608 1.68355 1.71316 1.73839 1.77035 1.77499 1.81399 1.83083 1.83214 1.85800 1.87544 1.88495 1.89677 1.91743 1.95387 1.97159 1.99990 2.01456 2.05812 2.08723 2.11432 2.13006 2.14705 2.16249 2.17387 2.18984 2.22102 2.23005 2.23954 2.26034 2.27491 2.29436 2.31746 2.32058 2.36540 2.38039 2.38227 2.40239 2.41676 2.43445 2.47722 2.48295 2.51826 2.52932 2.54208 2.55242 2.56217 2.57445 2.59814 2.60085 2.60853 2.62162 2.62843 2.65131 2.69226 2.70908 2.73522 2.75674 2.77468 2.78986 2.81215 2.86387 2.87473 2.88147 2.89374 2.92199 2.92996 2.94953 2.98329 2.99258 3.03342 3.05384 3.05580 3.08733 3.10157 3.13441 3.16204 3.16817 3.17569 3.18112 3.20275 3.22601 3.24864 3.26257 3.29163 3.30762 3.35314 3.36260 3.39021 3.40869 3.42221 3.44352 3.45124 3.45544 3.48251 3.49354 3.51030 3.54881 3.55240 3.57675 3.59533 3.62412 3.63332 3.67772 3.70770 3.72657 3.76040 3.77186 3.77919 3.85525 3.86765 3.91437 3.93271 3.95027 3.95598 3.99250 4.00694 4.04639 4.06681 4.09864 4.12282 4.15457 4.19132 4.22897 4.30466 4.31909 4.34722 4.36716 4.40013 4.43492 4.49716 4.53257 4.58434 4.63526 4.76377 4.77709 4.88888 4.90898 4.97855 5.08952 5.12757 5.35311 5.38489 5.39480 5.43979 5.48285 5.49750 5.52058 5.54912 5.57489 5.59113 5.60746 5.65782 5.78401 5.84309 5.85528 5.88011 5.89000 5.90377 6.01064 6.03344 6.05999 6.40039 6.40869 6.58193 6.60223 6.83993 6.84452 6.87372 6.87981 7.11878 7.12142 7.30728 7.31269 22.50235 22.51886 22.54859 22.60644 22.74272 32.72433 43.98688 43.99803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C H H N H H H C C H O H H H H C H H H -0.632758 0.142838 0.096234 0.029153 0.046292 -0.351333 0.032757 0.051385 0.370667 0.067437 0.127580 0.056516 -0.632688 0.045384 0.052075 0.368638 0.043171 -0.135256 0.058703 0.080160 0.083044 -0.00000 -5.45712441e-01 9.66711079e-01 1.66117758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3871 2.4571 0.4222 2.8530 -34.8438 -51.4690 -51.6520 2.9376 -6.6263 -1.5567 11.1445 -5.4807 -5.6638 2.9376 -6.6263 -1.5567 -20.8090 -0.4607 -5.2094 -1.9142 15.2507 -33.7321 0.6798 -0.4806 -0.9104 3.5634 -936.4383 -254.3778 -180.0416 48.6613 -32.3522 1.7264 -3.4231 8.1211 2.8587 -293.8839 -234.5516 -74.4532 1.4393 -1.4835 -0.0469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -403.6303332 4.635E-9 4.391E-6 10.2720023,-5.1904023,-5.0815999,0.0054417,1.441486,-0.8104066 C01 [X(C5H13N1O2)] 0.4835957 0.5689546 -0.8380653 0.000004999 -0.000009477 -0.000005247 0.000000723 -0.000008069 -0.000001044 0.000001948 -0.000002992 -0.000002461 -0.000000935 -0.000009057 0.000000531 0.000000016 -0.000005203 -0.000000358 -0.000001090 0.000000047 0.000000522 0.000005077 -0.000000302 -0.000004721 0.000004139 -0.000004939 -0.000004139 0.000003379 -0.000012281 -0.000003130 0.000002913 0.000003369 -0.000000351 0.000000677 0.000003966 -0.000001455 0.000002420 0.000000711 -0.000002685 -0.000006305 0.000003589 0.000004728 -0.000000498 0.000007952 0.000000640 -0.000003188 0.000008351 0.000004166 -0.000005803 0.000002230 0.000006245 0.000003408 0.000006253 -0.000003305 -0.000002264 0.000003094 0.000002811 -0.000000566 0.000006203 0.000000948 -0.000003834 0.000001310 0.000003502 -0.000005218 0.000005245 0.000004801 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:2.1728,-.9074,.1756;3.0108,.2176,-.0555;4.4349,-.2853,-.0519;2.8834,.9739,.7292;2.7539,.689,-1.0097;5.4267,.7795,-.0564;4.576,-.9796,-.8998;4.5806,-.8746,.8569;1.2591,-.6193,.0816;6.7479,.209,.1875;7.8505,1.2194,.3576;6.6795,-.394,1.0962;7.5409,2.0818,1.4437;8.7812,.6719,.5459;8.0064,1.7961,-.5611;8.2724,2.6994,1.5452;7.0479,-.477,-.6243;5.3917,1.5346,-1.2962;5.6281,.9175,-2.1791;4.4072,1.9732,-1.4468;6.1031,2.3579,-1.2611; Gaussian 16 GINC-O0384 OSASU81 Checking optimization ES64L-G16RevA.03 57 C1[X(C5H13NO2)] RM06L def2TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:2.1728,-.9074,.1756;3.0108,.2176,-.0555;4.4349,-.2853,-.0519;2.8834,.9739,.7292;2.7539,.689,-1.0097;5.4267,.7795,-.0564;4.576,-.9796,-.8998;4.5806,-.8747,.8569;1.2591,-.6193,.0816;6.7479,.209,.1875;7.8505,1.2194,.3576;6.6795,-.394,1.0962;7.5409,2.0818,1.4437;8.7812,.6719,.5459;8.0064,1.7961,-.5611;8.2724,2.6994,1.5452;7.0479,-.477,-.6243;5.3917,1.5346,-1.2962;5.6281,.9175,-2.1791;4.4072,1.9732,-1.4468;6.1031,2.3579,-1.2611; Checking optimization 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 16 12 12 1 1 14 1 1 1 12 12 1 16 1 1 1 1 12 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 1 1 0 0 1 0 1 1 1 1 0 1 1 1 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 3 3 3 6 6 10 10 10 11 11 11 13 18 18 18 2 9 3 4 5 6 7 8 10 18 11 12 17 13 14 15 16 19 20 21 1.4217 0.9626 1.5103 1.0973 1.0949 1.4552 1.1049 1.0929 1.4596 1.4521 1.5052 1.0927 1.1043 1.421 1.0961 1.0959 0.9627 1.1028 1.0883 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 6 6 6 11 11 12 10 10 10 13 13 14 11 6 6 6 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 18 18 18 18 18 18 9 3 4 5 4 5 5 6 7 8 7 8 8 10 18 18 11 12 17 12 17 17 13 14 15 14 15 15 16 19 20 21 20 21 21 107.8701 106.9742 111.1424 110.1261 109.711 111.5163 107.4091 113.5157 109.1319 107.8963 111.7371 107.837 106.3977 109.2943 111.5186 111.5743 114.8088 107.336 111.4592 108.8035 107.5238 106.5858 109.5217 107.8232 111.266 110.9097 110.6342 106.6243 107.7182 112.7903 110.4579 110.4906 107.9791 107.9932 106.9081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 1 1 1 4 4 4 5 5 5 2 2 7 7 8 8 3 3 3 18 18 18 3 3 3 10 10 10 6 6 6 12 12 12 17 17 17 10 14 15 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 3 4 5 6 7 8 6 7 8 6 7 8 10 18 10 18 10 18 11 12 17 11 12 17 19 20 21 19 20 21 13 14 15 13 14 15 13 14 15 16 16 16 -173.992 66.2637 -52.6417 -170.4255 64.2326 -50.9828 -49.7653 -175.1071 69.6774 69.1074 -56.2345 -171.45 169.9696 -66.1947 -66.0937 57.742 50.493 174.3287 -173.6566 -52.5731 63.7871 62.5406 -176.3759 -60.0157 -61.9753 58.9613 177.0468 60.5614 -178.5021 -60.4165 58.5071 179.2872 -64.1224 -61.7694 59.0107 175.6012 -176.8399 -56.0598 60.5306 178.3986 59.5105 -58.5969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00127 0.00176 0.00215 0.00355 0.00444 0.00566 0.02056 0.04301 0.04394 0.04489 0.04613 0.04894 0.04944 0.06013 0.06039 0.06209 0.06368 0.08271 0.08665 0.09926 0.09991 0.11395 0.11716 0.12607 0.13437 0.14446 0.15405 0.15847 0.16131 0.16367 0.18344 0.20134 0.20447 0.23421 0.24972 0.25696 0.29922 0.30074 0.30393 0.30662 0.31286 0.32046 0.32082 0.32459 0.32543 0.33522 0.33671 0.34182 0.34508 0.35732 0.36443 0.37620 0.39266 0.39559 0.52172 0.52249 Angle between quadratic step and forces= 72.63 degrees. 1 2 0.00016188 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.68658 1.81907 2.85402 2.07363 2.06901 2.74989 2.08793 2.06526 2.75828 2.74399 2.84442 2.06497 2.08678 2.68527 2.07131 2.07086 1.81922 2.08402 2.05650 2.05720 1.88269 1.86705 1.93980 1.92206 1.91482 1.94633 1.87464 1.98122 1.90471 1.88315 1.95018 1.88211 1.85699 1.90755 1.94637 1.94734 2.00379 1.87337 1.94533 1.89898 1.87664 1.86027 1.91151 1.88187 1.94196 1.93574 1.93093 1.86095 1.88004 1.96856 1.92785 1.92842 1.88459 1.88484 1.86590 -3.03673 1.15652 -0.91877 -2.97449 1.12107 -0.88982 -0.86857 -3.05620 1.21610 1.20615 -0.98148 -2.99237 2.96653 -1.15532 -1.15355 1.00779 0.88127 3.04261 -3.03088 -0.91757 1.11330 1.09154 -3.07834 -1.04747 -1.08167 1.02907 3.09005 1.05700 -3.11545 -1.05447 1.02114 3.12915 -1.11915 -1.07808 1.02993 3.06482 -3.08644 -0.97843 1.05646 3.11364 1.03865 -1.02271 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00018 -0.00018 -0.00019 0.00017 0.00017 0.00017 0.00018 0.00018 0.00017 0.00018 0.00018 0.00017 0.00017 0.00018 0.00018 0.00018 0.00017 0.00018 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 -0.00007 -0.00008 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00005 -0.00042 -0.00041 -0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00018 -0.00018 -0.00019 0.00017 0.00017 0.00017 0.00018 0.00018 0.00017 0.00018 0.00018 0.00017 0.00017 0.00018 0.00018 0.00018 0.00017 0.00018 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 -0.00007 -0.00008 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00005 -0.00042 -0.00041 -0.00041 2.68658 1.81907 2.85402 2.07363 2.06901 2.74989 2.08793 2.06526 2.75829 2.74399 2.84442 2.06497 2.08678 2.68528 2.07130 2.07086 1.81922 2.08402 2.05650 2.05720 1.88269 1.86705 1.93981 1.92206 1.91482 1.94632 1.87464 1.98123 1.90472 1.88314 1.95018 1.88211 1.85699 1.90754 1.94637 1.94735 2.00379 1.87336 1.94533 1.89898 1.87665 1.86028 1.91150 1.88187 1.94197 1.93574 1.93093 1.86095 1.88003 1.96857 1.92786 1.92842 1.88460 1.88484 1.86589 -3.03692 1.15634 -0.91896 -2.97431 1.12125 -0.88965 -0.86839 -3.05602 1.21627 1.20633 -0.98130 -2.99219 2.96670 -1.15514 -1.15337 1.00797 0.88144 3.04279 -3.03083 -0.91753 1.11334 1.09159 -3.07830 -1.04743 -1.08157 1.02918 3.09015 1.05709 -3.11534 -1.05437 1.02107 3.12908 -1.11921 -1.07813 1.02987 3.06477 -3.08650 -0.97850 1.05640 3.11323 1.03824 -1.02312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000651 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.749319e-10 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 1 1 2 2 2 3 3 3 6 6 10 10 10 11 11 11 13 18 18 18 2 9 3 4 5 6 7 8 10 18 11 12 17 13 14 15 16 19 20 21 1.4217 0.9626 1.5103 1.0973 1.0949 1.4552 1.1049 1.0929 1.4596 1.4521 1.5052 1.0927 1.1043 1.421 1.0961 1.0959 0.9627 1.1028 1.0883 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 6 6 6 11 11 12 10 10 10 13 13 14 11 6 6 6 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 18 18 18 18 18 18 9 3 4 5 4 5 5 6 7 8 7 8 8 10 18 18 11 12 17 12 17 17 13 14 15 14 15 15 16 19 20 21 20 21 21 107.8701 106.9742 111.1424 110.1261 109.711 111.5163 107.4091 113.5157 109.1319 107.8963 111.7371 107.837 106.3977 109.2943 111.5186 111.5743 114.8088 107.336 111.4592 108.8035 107.5238 106.5858 109.5217 107.8232 111.266 110.9097 110.6342 106.6243 107.7182 112.7903 110.4579 110.4906 107.9791 107.9932 106.9081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 1 1 1 4 4 4 5 5 5 2 2 7 7 8 8 3 3 3 18 18 18 3 3 3 10 10 10 6 6 6 12 12 12 17 17 17 10 14 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 3 4 5 6 7 8 6 7 8 6 7 8 10 18 10 18 10 18 11 12 17 11 12 17 19 20 21 19 20 21 13 14 15 13 14 15 13 14 15 16 16 -173.992 66.2637 -52.6417 -170.4255 64.2326 -50.9828 -49.7653 -175.1071 69.6774 69.1074 -56.2345 -171.45 169.9696 -66.1947 -66.0937 57.742 50.493 174.3287 -173.6566 -52.5731 63.7871 62.5406 -176.3759 -60.0157 -61.9753 58.9613 177.0468 60.5614 -178.5021 -60.4165 58.5071 179.2872 -64.1224 -61.7694 59.0107 175.6012 -176.8399 -56.0598 60.5306 178.3986 59.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 366 A 326 A 326 512 366 33 33 409.8468362348 21 21 21 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.421679 0.000000 2.357071 1.510280 0.000000 2.085822 1.097319 2.145452 0.000000 2.071497 1.094873 2.166249 1.766853 0.000000 3.672497 2.480380 1.455180 2.668972 2.839175 0.000000 2.633797 2.143715 1.104885 3.055221 2.473083 2.128195 0.000000 2.502565 2.118908 1.092888 2.512792 3.044058 2.070321 1.759814 0.000000 0.962610 1.946196 3.196095 2.365611 2.266531 4.398250 3.477704 3.420330 0.000000 4.709366 3.744997 2.377325 3.976562 4.197120 1.459621 2.704088 2.513900 5.551964 0.000000 6.065721 4.959554 3.754792 4.987054 5.303447 2.497968 4.139953 3.914950 6.848645 1.505205 0.000000 4.628325 3.893556 2.523495 4.051730 4.584560 2.067631 2.958276 2.166472 5.519129 1.092737 2.126035 0.000000 6.273727 5.122962 4.181780 4.840479 5.556495 2.901070 4.863595 4.224713 6.972246 2.390462 1.420984 2.644342 0.000000 6.804583 5.819413 4.490433 5.908392 6.224843 3.409839 4.743541 4.487054 7.646230 2.115897 1.096089 2.419963 2.081432 0.000000 6.471665 5.263384 4.165018 5.346580 5.386620 2.818339 4.425712 4.569446 7.195368 2.159413 1.095854 3.050242 2.077884 1.757724 0.000000 7.217296 6.033735 5.117171 5.717024 6.404937 3.788023 5.759854 5.184257 7.895695 3.220148 1.943864 3.508273 0.962688 2.316935 2.307215 0.000000 4.958974 4.135652 2.681784 4.612997 4.466123 2.128206 2.537480 2.905070 5.833377 1.104278 2.118025 1.761365 3.326684 2.386108 2.467727 4.036716 0.000000 4.300126 2.990424 2.403361 3.272347 2.784842 1.452059 2.672781 3.331424 4.859679 2.407831 2.979924 3.331873 3.524954 3.952960 2.728573 4.210514 2.690856 0.000000 4.562216 3.442308 2.719482 3.999314 3.111367 2.136650 2.518428 3.677813 5.153702 2.712275 3.386004 3.681405 4.258986 4.174643 3.007667 4.902832 2.525414 1.102815 0.000000 3.990330 2.639677 2.654749 2.838203 2.138652 2.096997 3.007782 3.667080 4.355239 3.355874 3.959806 4.151337 4.264541 4.979512 3.710737 4.941517 3.694984 1.088252 1.772397 0.000000 5.307901 3.949302 3.351426 4.030322 3.750454 2.097683 3.688016 4.153744 5.842222 2.670544 2.640012 3.669073 3.075630 3.644137 2.104260 3.563411 3.055235 1.088626 1.772855 1.748859 0.000000 C5H13NO2 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 0 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:3.4475,-.6173,-.044;2.297,.091,-.4866;1.1616,-.2945,.4316;2.0428,-.1736,-1.5207;2.4855,1.1692,-.4613;-.1381,.1767,-.0226;1.3888,.055,1.4549;1.1241,-1.3857,.4795;4.2,-.3099,-.5596;-1.1845,-.4394,.7872;-2.5892,-.1546,.3273;-1.0192,-1.5194,.7661;-2.7513,-.6051,-1.0105;-3.2759,-.6781,1.0024;-2.8246,.9128,.4066;-3.6627,-.4339,-1.2689;-1.1118,-.13,1.8448;-.2207,1.626,.0109;-.105,2.0371,1.0277;.5502,2.0656,-.619;-1.1793,1.9622,-.3806; 4.5493492 0.8419092 0.8096119 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= 363 363 363 363 363 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -403.630333212815 -403.630333213 1 4.019775165545e+02 -1.763641728631e+03 5.481876674862e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763668435 LenY= 14763534038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 6343 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=1452856683. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.47D-14 1.52D-09 XBig12= 5.84D+01 2.62D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.47D-14 1.52D-09 XBig12= 5.41D+00 3.88D-01. 63 vectors produced by pass 2 Test12= 1.47D-14 1.52D-09 XBig12= 1.07D-01 3.70D-02. 63 vectors produced by pass 3 Test12= 1.47D-14 1.52D-09 XBig12= 9.30D-04 3.60D-03. 63 vectors produced by pass 4 Test12= 1.47D-14 1.52D-09 XBig12= 4.47D-06 1.58D-04. 60 vectors produced by pass 5 Test12= 1.47D-14 1.52D-09 XBig12= 6.69D-09 5.86D-06. 21 vectors produced by pass 6 Test12= 1.47D-14 1.52D-09 XBig12= 1.04D-11 1.92D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.52D-09 XBig12= 1.45D-14 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 399 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.514 -1.200 101.866 -0.141 -0.988 102.996 117.135 -1.499 112.826 0.512 -0.415 115.034 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT7034.900S 2024-07-12T00:25:14.000 -18.96276 -18.96109 -14.16618 -10.08574 -10.08518 -10.06310 -10.06196 -10.05475 -0.99220 -0.99094 -0.88645 -0.71803 -0.68592 -0.63443 -0.56111 -0.53263 -0.48268 -0.47702 -0.44038 -0.43489 -0.41224 -0.39571 -0.37969 -0.35763 -0.35389 -0.33587 -0.32358 -0.31865 -0.30320 -0.28812 -0.23844 -0.23717 -0.18834 0.04732 0.05456 0.07058 0.08379 0.09193 0.09626 0.10461 0.11981 0.12084 0.13349 0.13969 0.14658 0.15618 0.15924 0.17347 0.18741 0.19572 0.20053 0.20802 0.23651 0.23775 0.26422 0.28284 0.29435 0.30812 0.32092 0.32510 0.33906 0.34162 0.35097 0.36499 0.37717 0.38560 0.38882 0.39237 0.39966 0.41145 0.42140 0.42855 0.43476 0.43794 0.44475 0.44718 0.45107 0.46579 0.47790 0.48150 0.49437 0.50324 0.50551 0.52351 0.52668 0.54439 0.54684 0.57341 0.59209 0.59903 0.63278 0.64173 0.67801 0.68891 0.70108 0.72981 0.76332 0.78917 0.80647 0.83143 0.84367 0.85201 0.85680 0.88067 0.89596 0.90411 0.93048 0.93197 0.94680 0.97678 0.98905 1.02617 1.06532 1.06857 1.09149 1.10859 1.14033 1.16221 1.18129 1.19820 1.23112 1.25283 1.32052 1.35175 1.38145 1.42236 1.43107 1.46980 1.47974 1.50177 1.50980 1.51737 1.53566 1.53904 1.55565 1.56974 1.58262 1.59309 1.59786 1.60486 1.60855 1.61864 1.63064 1.64983 1.66608 1.68355 1.71316 1.73839 1.77035 1.77499 1.81399 1.83083 1.83214 1.85800 1.87544 1.88495 1.89677 1.91743 1.95387 1.97159 1.99990 2.01456 2.05812 2.08723 2.11432 2.13006 2.14705 2.16249 2.17387 2.18984 2.22102 2.23005 2.23954 2.26034 2.27491 2.29436 2.31746 2.32058 2.36540 2.38039 2.38227 2.40239 2.41676 2.43445 2.47722 2.48295 2.51826 2.52932 2.54208 2.55242 2.56217 2.57445 2.59814 2.60085 2.60853 2.62162 2.62843 2.65131 2.69226 2.70908 2.73522 2.75674 2.77468 2.78986 2.81215 2.86387 2.87473 2.88147 2.89374 2.92199 2.92996 2.94953 2.98329 2.99258 3.03342 3.05384 3.05580 3.08733 3.10157 3.13441 3.16204 3.16817 3.17569 3.18112 3.20275 3.22601 3.24864 3.26257 3.29163 3.30762 3.35314 3.36260 3.39021 3.40869 3.42221 3.44352 3.45124 3.45544 3.48251 3.49354 3.51030 3.54881 3.55240 3.57675 3.59533 3.62412 3.63332 3.67772 3.70770 3.72657 3.76040 3.77186 3.77919 3.85525 3.86765 3.91437 3.93271 3.95027 3.95598 3.99250 4.00694 4.04639 4.06681 4.09864 4.12282 4.15457 4.19132 4.22897 4.30466 4.31909 4.34722 4.36716 4.40013 4.43492 4.49716 4.53257 4.58434 4.63526 4.76377 4.77709 4.88888 4.90898 4.97855 5.08952 5.12757 5.35311 5.38489 5.39480 5.43979 5.48285 5.49750 5.52058 5.54912 5.57489 5.59113 5.60746 5.65782 5.78401 5.84309 5.85528 5.88011 5.89000 5.90377 6.01064 6.03344 6.05999 6.40039 6.40869 6.58193 6.60223 6.83993 6.84452 6.87372 6.87981 7.11878 7.12142 7.30728 7.31269 22.50235 22.51886 22.54859 22.60644 22.74272 32.72434 43.98688 43.99803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C H H N H H H C C H O H H H H C H H H -0.632759 0.142839 0.096234 0.029153 0.046292 -0.351332 0.032757 0.051385 0.370667 0.067437 0.127580 0.056516 -0.632687 0.045385 0.052075 0.368638 0.043171 -0.135256 0.058703 0.080159 0.083044 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 10 11 13 18 O C C N C C O C -0.262091 0.218284 0.180376 -0.351332 0.167124 0.225039 -0.264050 0.086651 0.00000 -5.45712537e-01 9.66710870e-01 1.66115879e-01 1.12514335e+02 -1.20030466e+00 1.01866292e+02 -1.41417934e-01 -9.87586322e-01 1.02996394e+02 -20.5587 -12.4179 -0.0006 0.0003 0.0007 6.3049 37.2543 45.1025 93.9988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5575 44.5570 93.9732 133.2249 175.8513 181.8830 219.6921 228.1709 323.9869 358.1144 380.1972 396.7735 468.7776 590.3576 816.0010 830.0694 895.1322 958.5305 1036.8499 1054.9511 1059.7776 1086.1908 1103.6223 1115.2205 1151.5349 1191.4627 1214.9540 1239.7897 1251.5739 1275.3073 1291.8902 1322.1747 1340.4020 1376.2785 1407.5270 1456.6628 1460.7285 1471.9046 1479.2127 1486.8347 1491.8671 1496.6203 1521.5107 1525.6981 2927.5726 2939.2001 2949.3682 3003.4756 3014.1079 3053.3766 3054.3163 3080.3235 3082.2282 3111.6413 3158.2878 3807.8565 3810.4196 2.0473 3.4684 3.3850 2.7279 1.3216 1.5596 1.1146 1.8064 2.3284 2.6081 1.9584 3.4693 2.6881 2.6838 1.3873 1.9225 2.2897 2.2973 2.4263 3.4076 2.3647 2.0190 3.0490 1.6061 1.5567 1.9074 1.3117 1.2200 1.1826 1.5170 1.4416 1.1004 1.2157 1.4037 1.3077 1.1901 1.5066 1.4165 1.1341 1.0919 1.0590 1.1003 1.0792 1.0836 1.0706 1.0706 1.0575 1.0587 1.0587 1.1033 1.1013 1.0922 1.0912 1.0764 1.1028 1.0667 1.0667 0.0015 0.0041 0.0176 0.0285 0.0241 0.0304 0.0317 0.0554 0.1440 0.1971 0.1668 0.3218 0.3480 0.5511 0.5442 0.7805 1.0810 1.2436 1.5368 2.2344 1.5648 1.4035 2.1880 1.1769 1.2162 1.5953 1.1408 1.1049 1.0914 1.4537 1.4176 1.1333 1.2869 1.5665 1.5264 1.4878 1.8941 1.8081 1.4620 1.4222 1.3888 1.4520 1.4719 1.4861 5.4061 5.4491 5.4199 5.6271 5.6669 6.0602 6.0531 6.1060 6.1077 6.1403 6.4810 9.1130 9.1251 30.6879 9.3165 0.5405 3.4898 101.1468 103.1460 158.6602 13.7718 1.0960 0.6580 8.7626 14.5137 11.0270 14.5816 6.5422 12.3691 64.4601 72.4358 96.1675 103.6719 66.2070 7.3142 116.8938 11.4305 39.4184 29.2160 27.4278 18.1768 39.9189 18.2762 8.6705 7.9694 60.4645 30.5207 14.3416 4.0372 1.9851 12.9450 6.7024 5.0910 16.2870 11.4322 10.7661 4.2364 132.4328 144.7729 164.6010 100.7440 98.8241 41.2998 40.1297 83.6185 80.7637 48.4462 28.7109 70.7001 77.1252 -0.04 -0.10 -0.09 0.03 0.15 0.13 -0.02 -0.04 -0.02 0.03 0.53 0.03 0.13 0.13 0.50 -0.01 0.01 -0.02 -0.10 -0.23 0.06 -0.00 -0.05 -0.23 0.04 0.18 0.20 -0.01 0.06 0.01 -0.01 0.02 -0.02 -0.01 0.06 0.08 -0.00 -0.10 0.02 -0.01 0.08 0.03 -0.01 0.03 -0.11 -0.01 -0.14 0.01 -0.02 0.12 -0.00 0.06 0.01 -0.04 0.23 0.03 -0.06 -0.02 -0.03 -0.17 0.01 0.04 0.10 0.05 0.06 0.10 0.07 0.07 0.07 0.01 -0.05 -0.05 0.16 0.16 0.03 0.03 0.07 0.19 0.01 -0.11 -0.11 -0.09 -0.09 -0.01 0.07 -0.05 -0.10 0.12 0.27 0.32 0.04 -0.11 -0.07 0.01 0.01 0.10 -0.01 -0.11 -0.15 -0.16 0.17 0.07 0.06 -0.04 0.12 0.07 0.01 0.26 -0.17 0.26 0.19 0.15 -0.18 -0.05 -0.03 -0.11 -0.18 -0.06 -0.05 -0.20 -0.02 -0.12 -0.19 -0.02 -0.15 -0.23 -0.05 -0.11 -0.14 -0.02 0.06 0.06 0.03 0.11 0.15 -0.17 0.18 0.07 0.11 0.04 0.13 -0.00 -0.04 0.08 0.01 0.25 0.10 0.10 0.12 0.28 -0.07 -0.12 -0.17 0.01 -0.05 0.08 0.02 -0.07 0.03 0.04 -0.05 0.09 0.15 0.14 -0.06 0.00 -0.22 -0.11 -0.05 -0.10 0.19 0.16 0.12 -0.10 -0.03 -0.03 0.07 -0.13 -0.05 -0.14 -0.31 0.12 -0.19 -0.08 -0.08 -0.10 -0.10 -0.18 -0.33 0.02 0.15 -0.02 -0.09 -0.03 -0.02 -0.04 -0.16 -0.02 -0.05 -0.07 -0.02 -0.24 -0.00 -0.02 -0.04 -0.09 0.06 0.00 -0.25 0.01 -0.05 -0.16 -0.12 -0.03 0.27 -0.02 -0.06 0.04 0.12 -0.03 0.03 -0.00 -0.08 0.04 0.26 0.14 0.08 -0.04 -0.09 -0.00 -0.09 -0.06 0.02 0.01 0.16 0.04 -0.12 -0.09 0.17 0.09 0.07 -0.08 -0.05 0.43 0.01 -0.13 -0.12 -0.19 -0.36 -0.04 -0.06 0.24 -0.04 -0.06 0.01 -0.00 -0.04 -0.06 -0.01 0.03 -0.05 0.02 -0.09 -0.06 0.03 -0.05 -0.11 -0.02 0.03 -0.01 0.03 0.07 -0.07 -0.03 0.03 0.00 0.17 0.59 0.71 0.02 0.01 0.02 0.01 -0.04 0.03 0.05 0.02 0.02 0.06 0.03 -0.00 0.03 -0.12 -0.01 -0.05 -0.06 0.08 0.01 -0.14 0.04 0.03 0.02 0.01 -0.03 0.03 0.02 0.00 0.01 0.02 -0.05 0.05 -0.00 -0.05 0.03 0.06 0.04 0.03 -0.09 -0.02 -0.02 0.01 0.02 -0.02 0.08 -0.10 -0.02 0.02 -0.05 -0.02 -0.01 0.02 -0.04 0.05 0.04 0.03 0.05 0.03 -0.02 0.12 0.09 0.48 0.24 -0.03 -0.01 0.00 0.00 0.09 -0.05 -0.10 -0.02 0.00 -0.04 -0.06 0.00 -0.07 0.26 0.01 0.13 0.13 -0.18 0.07 0.34 -0.14 -0.06 -0.02 0.00 0.01 -0.04 0.01 -0.33 -0.04 0.05 0.21 -0.05 0.27 0.14 -0.04 -0.31 -0.02 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.03 -0.02 0.02 -0.01 -0.01 0.02 0.00 -0.03 -0.01 0.02 -0.01 0.00 0.04 -0.02 0.00 0.03 0.00 -0.00 -0.04 0.04 0.01 -0.02 -0.00 0.00 -0.03 0.01 0.03 -0.01 -0.03 -0.00 -0.05 0.02 0.01 -0.03 0.03 0.00 -0.04 -0.00 0.26 0.83 -0.31 0.01 -0.05 0.00 -0.00 0.02 -0.00 0.19 0.03 -0.03 -0.12 0.01 -0.16 -0.08 0.01 0.18 0.04 -0.00 -0.06 -0.00 -0.03 0.02 0.04 0.07 0.13 -0.11 -0.10 0.06 0.01 -0.03 -0.07 0.04 0.00 0.05 0.04 0.25 0.07 0.07 0.08 0.30 0.04 0.19 0.06 -0.02 -0.03 -0.04 -0.03 -0.03 -0.04 -0.01 -0.03 -0.09 -0.12 0.01 -0.05 0.01 -0.06 -0.02 -0.04 -0.04 0.00 -0.19 -0.15 0.09 -0.08 -0.09 -0.02 0.07 0.00 -0.00 0.52 0.06 -0.08 -0.18 -0.05 -0.36 -0.08 -0.00 0.39 0.13 -0.01 -0.03 0.07 -0.05 0.02 0.02 -0.07 -0.02 0.10 -0.02 0.00 0.04 -0.04 0.05 0.01 0.07 0.06 0.08 -0.22 0.02 -0.08 -0.07 -0.15 0.09 0.05 -0.06 -0.03 0.12 0.05 -0.10 -0.15 0.01 0.10 0.13 0.28 -0.10 0.02 -0.05 0.04 -0.40 -0.03 -0.34 -0.21 0.16 -0.06 0.21 -0.07 -0.16 0.31 0.01 -0.00 0.07 -0.03 -0.22 0.14 -0.03 0.10 0.06 0.09 0.04 -0.01 -0.23 -0.14 0.05 0.00 -0.15 -0.00 0.03 -0.06 -0.03 0.05 -0.20 -0.03 0.05 -0.18 0.00 -0.00 0.03 0.06 0.01 -0.05 -0.09 0.07 -0.09 -0.03 0.00 -0.14 0.07 0.01 0.06 -0.03 -0.06 0.04 -0.11 0.04 0.14 -0.02 -0.19 -0.00 -0.00 0.00 0.12 -0.23 0.03 -0.03 -0.13 0.14 -0.00 0.05 0.04 0.07 -0.17 -0.02 0.22 0.08 -0.07 0.02 0.13 -0.07 0.45 -0.09 0.11 0.37 0.19 -0.35 0.03 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.07 -0.02 0.03 -0.03 -0.01 -0.04 -0.03 0.02 0.01 0.11 0.16 0.14 -0.33 0.04 -0.14 -0.08 -0.24 0.02 0.03 0.00 -0.00 -0.08 -0.03 0.03 0.05 -0.01 -0.03 -0.08 -0.37 0.01 -0.02 0.01 -0.02 0.14 0.01 0.13 0.07 -0.06 -0.01 -0.10 0.03 -0.03 -0.43 0.08 -0.09 0.10 -0.07 -0.05 0.37 -0.18 -0.19 0.03 -0.24 -0.14 -0.07 -0.08 -0.14 -0.01 0.09 0.06 0.14 -0.17 0.12 0.06 -0.10 0.15 0.13 -0.19 0.16 0.12 -0.15 0.02 -0.05 0.20 0.34 0.01 -0.13 0.26 0.06 -0.16 0.03 -0.25 0.20 -0.04 -0.06 0.12 -0.01 -0.01 -0.06 -0.01 -0.05 0.20 -0.10 0.01 -0.07 -0.09 0.08 -0.08 0.10 0.01 -0.08 -0.13 -0.01 0.04 -0.22 -0.00 0.12 0.08 -0.07 -0.00 0.03 0.11 -0.07 0.19 -0.24 0.00 0.16 -0.04 -0.16 -0.11 0.02 0.01 -0.09 -0.02 0.02 0.03 -0.08 0.04 -0.14 -0.03 0.03 -0.16 -0.00 0.01 0.12 -0.00 0.01 0.05 -0.20 0.07 -0.01 -0.09 -0.09 -0.09 0.02 0.04 0.16 0.08 0.01 0.18 -0.01 -0.07 0.24 0.09 0.32 -0.09 0.01 -0.06 0.23 0.04 0.01 0.18 -0.01 -0.07 -0.13 0.13 0.16 0.04 0.37 -0.06 -0.11 -0.02 0.02 -0.12 -0.03 0.03 -0.29 0.19 -0.06 -0.23 -0.24 0.14 -0.09 0.01 0.01 -0.01 0.03 -0.04 0.13 -0.06 0.05 -0.06 0.01 -0.03 -0.04 0.04 -0.06 0.16 -0.02 0.01 0.21 -0.10 0.05 0.16 -0.06 -0.02 -0.01 -0.07 0.09 -0.04 0.11 -0.15 -0.16 0.06 0.04 -0.23 0.08 -0.32 0.05 -0.01 0.07 0.08 -0.24 0.06 -0.52 -0.03 0.11 0.11 -0.09 -0.18 0.04 -0.08 -0.10 -0.01 -0.07 0.01 -0.12 -0.04 0.01 -0.14 0.14 -0.00 -0.11 -0.31 0.04 0.02 0.01 0.01 -0.01 -0.05 -0.03 -0.06 -0.03 -0.06 0.25 0.32 -0.18 -0.12 -0.03 0.42 -0.03 0.01 0.07 0.10 0.38 -0.23 -0.15 0.00 0.41 -0.02 0.01 -0.05 0.03 0.07 -0.03 0.06 0.02 -0.02 -0.06 0.06 -0.17 -0.01 -0.01 -0.01 0.23 -0.15 0.02 -0.16 -0.03 0.04 -0.02 0.04 0.06 -0.00 -0.10 0.03 -0.00 -0.06 0.01 -0.01 -0.01 -0.00 0.01 -0.11 0.00 0.01 -0.07 -0.02 -0.04 0.03 0.01 -0.01 -0.05 -0.02 0.09 -0.10 0.00 0.14 0.26 -0.13 -0.18 -0.02 0.37 0.06 -0.02 -0.09 0.23 0.26 -0.15 0.06 -0.08 0.40 -0.02 -0.03 0.01 -0.03 -0.09 0.06 -0.08 -0.03 0.03 0.05 -0.08 0.17 0.00 0.01 -0.01 -0.31 0.19 -0.04 0.19 0.04 -0.06 0.01 -0.05 -0.08 0.01 0.04 0.01 0.00 0.16 -0.01 -0.06 0.10 0.00 -0.06 0.29 0.00 -0.04 0.06 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.03 0.01 0.01 -0.01 -0.06 -0.06 0.05 -0.00 -0.00 -0.05 0.01 -0.01 -0.05 -0.08 -0.01 0.01 0.03 0.01 -0.04 -0.02 0.03 -0.01 0.11 0.05 0.20 -0.04 0.08 0.09 -0.13 0.01 -0.34 -0.04 -0.06 -0.16 -0.07 -0.08 -0.08 -0.33 0.02 -0.04 -0.07 0.02 -0.04 0.53 -0.46 0.31 0.01 0.00 -0.01 -0.03 -0.07 0.02 -0.00 0.08 0.03 -0.01 -0.03 0.01 -0.02 0.01 -0.01 0.04 0.05 -0.04 0.08 -0.10 0.09 -0.03 -0.04 -0.00 0.03 0.05 -0.13 -0.11 -0.11 -0.05 -0.00 -0.04 0.07 0.24 -0.11 0.11 0.11 -0.13 0.11 -0.08 0.03 0.01 0.14 0.04 -0.04 -0.36 -0.01 -0.10 0.00 -0.02 0.01 0.41 -0.30 -0.02 -0.23 -0.06 0.10 -0.04 0.12 0.25 -0.15 -0.13 0.06 -0.05 0.15 -0.01 0.06 0.07 -0.00 0.06 -0.01 0.03 0.02 0.36 0.00 -0.03 0.03 -0.02 0.10 0.04 -0.11 -0.02 -0.11 0.15 0.08 0.08 -0.12 0.04 0.06 -0.07 -0.10 0.04 0.03 -0.09 -0.07 0.15 -0.13 -0.10 0.21 0.26 -0.28 0.22 0.09 0.06 -0.10 -0.05 -0.02 0.13 0.27 0.09 -0.03 -0.00 -0.01 -0.08 -0.19 0.22 0.15 0.24 0.05 -0.04 0.01 -0.07 -0.16 0.26 0.12 -0.11 -0.06 -0.04 0.02 0.11 0.03 -0.03 0.07 -0.33 -0.03 0.05 0.20 -0.04 0.17 -0.11 0.07 -0.18 0.20 -0.18 -0.14 -0.06 0.08 -0.10 0.14 -0.17 -0.10 0.17 -0.16 0.06 -0.02 -0.01 -0.18 0.04 0.06 -0.02 -0.06 0.12 0.27 -0.21 0.14 -0.04 0.02 0.03 0.02 -0.04 0.01 -0.02 0.02 -0.08 0.00 0.00 -0.01 -0.07 0.07 -0.00 0.10 -0.02 -0.06 -0.02 0.05 0.11 -0.00 -0.08 0.04 0.09 0.03 -0.02 -0.20 -0.02 0.03 -0.15 0.45 -0.01 -0.08 -0.39 0.04 -0.10 0.07 -0.06 0.19 -0.04 0.00 -0.07 -0.03 0.04 0.15 -0.06 0.00 0.11 -0.01 -0.09 0.04 0.06 -0.03 -0.24 -0.01 0.08 -0.25 -0.02 0.11 0.12 -0.16 0.14 -0.09 0.05 0.08 0.04 -0.09 -0.06 -0.03 0.07 -0.26 0.01 0.02 0.04 -0.12 0.08 -0.09 0.15 -0.06 -0.16 -0.04 0.12 0.29 -0.13 -0.24 0.16 0.06 -0.06 -0.03 -0.15 -0.18 0.05 -0.10 0.33 0.03 -0.07 -0.31 0.08 0.04 -0.03 0.04 -0.10 0.00 -0.01 0.14 0.00 0.02 -0.13 0.08 -0.01 -0.10 -0.01 0.13 -0.07 0.05 -0.03 0.33 -0.08 -0.01 0.11 -0.00 -0.11 -0.06 0.07 -0.06 -0.01 0.11 0.03 -0.01 -0.11 -0.06 0.14 0.14 -0.36 0.01 0.04 0.05 -0.21 0.16 -0.05 0.18 -0.05 -0.26 -0.02 0.07 0.18 0.00 -0.23 0.12 -0.05 -0.07 -0.05 0.11 -0.35 0.05 0.09 -0.09 0.11 0.02 0.29 0.09 -0.00 0.01 0.01 -0.02 -0.05 -0.00 0.04 0.07 0.01 0.01 0.11 -0.05 0.02 -0.06 0.16 0.03 0.05 -0.02 0.29 -0.14 0.03 -0.11 0.07 -0.19 -0.09 0.09 -0.07 -0.19 0.01 -0.05 0.11 0.01 0.26 -0.28 0.01 0.02 0.02 -0.06 -0.17 0.11 0.09 0.30 0.30 0.04 0.18 -0.07 0.10 0.20 -0.33 0.09 -0.07 0.02 -0.04 -0.04 -0.02 -0.25 0.05 -0.02 0.19 0.06 -0.03 -0.01 0.10 -0.01 -0.02 -0.01 -0.00 0.05 0.09 0.04 -0.07 -0.10 -0.04 -0.27 0.18 -0.05 0.06 -0.23 -0.05 -0.00 0.00 -0.14 0.27 -0.18 0.41 -0.07 0.17 -0.10 0.10 -0.07 -0.03 0.08 -0.04 0.01 -0.06 0.06 0.02 0.09 -0.14 0.01 0.01 -0.03 -0.08 0.16 0.12 0.20 -0.01 -0.12 -0.02 0.04 0.10 -0.03 -0.04 -0.00 0.03 0.00 0.07 -0.11 0.37 -0.06 -0.10 -0.08 -0.14 0.01 -0.28 -0.14 0.01 0.01 0.01 -0.02 -0.04 -0.05 0.03 0.05 0.06 -0.08 0.20 -0.10 0.03 -0.05 0.18 0.01 0.04 -0.11 0.05 -0.13 0.10 -0.14 0.04 -0.13 0.04 -0.03 0.02 -0.05 -0.01 0.03 0.02 -0.01 -0.02 -0.16 -0.03 0.02 0.01 -0.00 0.01 -0.06 -0.04 -0.12 -0.07 -0.03 -0.08 -0.04 0.11 0.26 0.16 0.04 -0.02 -0.00 -0.04 0.12 0.01 0.54 -0.12 -0.06 -0.40 -0.21 0.09 -0.22 -0.25 0.01 -0.02 -0.02 -0.01 0.07 0.05 0.07 -0.06 -0.02 -0.10 -0.20 0.14 -0.45 0.15 -0.12 -0.01 0.16 -0.06 0.09 0.13 -0.10 -0.18 -0.04 0.15 0.24 -0.24 0.19 -0.04 -0.07 0.05 0.03 0.09 -0.02 0.19 -0.03 0.06 -0.01 -0.03 0.00 0.06 -0.19 -0.20 -0.01 0.05 0.40 0.02 -0.05 -0.13 -0.22 0.02 0.03 -0.00 -0.10 -0.00 0.03 -0.06 -0.01 -0.00 -0.09 0.00 0.04 -0.00 -0.03 0.00 -0.02 -0.02 0.00 0.06 0.04 -0.04 -0.01 -0.04 0.17 -0.20 0.07 -0.28 0.11 -0.14 0.09 -0.00 0.03 0.11 0.05 -0.07 -0.24 0.01 0.09 0.06 -0.06 0.05 -0.01 -0.02 -0.03 -0.02 -0.03 0.02 -0.30 -0.07 0.11 0.03 0.00 -0.01 -0.15 0.04 -0.06 -0.15 -0.04 -0.29 -0.07 0.19 0.45 0.24 0.11 -0.09 -0.06 0.01 -0.01 0.16 -0.06 -0.00 0.10 -0.15 0.07 0.03 0.25 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.03 -0.03 -0.16 -0.01 0.05 -0.23 0.03 0.05 0.06 -0.03 -0.02 -0.05 0.00 -0.01 -0.19 0.04 -0.03 0.21 -0.21 0.16 -0.00 0.03 0.04 0.01 -0.06 -0.00 -0.21 -0.01 -0.05 -0.02 0.04 0.00 0.30 0.14 0.46 0.07 -0.04 -0.21 0.07 -0.18 -0.43 -0.19 -0.13 0.10 -0.03 0.01 0.02 0.08 0.07 -0.02 0.03 -0.12 -0.00 0.03 0.09 -0.07 -0.01 -0.04 0.00 -0.00 0.06 -0.00 -0.02 -0.00 0.07 0.68 -0.19 -0.09 -0.06 0.08 -0.17 0.01 -0.01 -0.05 0.27 -0.10 0.04 -0.17 0.00 0.02 -0.29 0.29 -0.22 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.00 0.02 -0.06 -0.02 0.01 0.01 0.09 0.00 0.08 0.09 0.00 0.07 0.04 -0.10 -0.24 -0.03 -0.05 0.04 -0.00 -0.00 0.02 0.01 0.06 -0.02 -0.02 -0.06 -0.03 0.02 -0.02 -0.04 0.00 -0.00 0.03 -0.01 0.03 -0.03 -0.03 -0.07 -0.03 -0.21 0.11 -0.01 0.49 -0.06 -0.12 0.14 0.03 -0.01 -0.32 0.13 -0.03 -0.02 -0.07 0.17 -0.20 0.20 -0.15 -0.03 0.03 0.03 0.01 -0.01 0.00 -0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.10 -0.04 -0.14 0.18 0.02 0.24 0.01 -0.03 -0.08 -0.19 -0.07 0.07 -0.09 -0.01 0.00 0.23 -0.01 -0.03 0.11 -0.24 0.08 0.03 0.25 -0.07 0.00 0.00 -0.02 -0.00 -0.03 0.02 -0.03 0.07 -0.02 0.12 -0.05 -0.00 -0.34 0.03 0.10 0.04 -0.12 0.02 -0.01 -0.06 0.03 0.04 0.06 -0.14 0.16 -0.16 0.12 -0.01 0.09 -0.02 0.01 -0.01 0.00 0.05 0.11 -0.19 -0.01 -0.03 0.01 -0.30 -0.09 -0.40 0.39 0.06 0.49 0.00 -0.01 -0.03 -0.02 -0.05 0.02 -0.02 0.04 0.02 0.05 0.06 -0.01 -0.01 -0.05 -0.02 0.02 0.05 -0.06 0.00 0.01 0.00 0.01 0.03 0.03 -0.02 -0.02 -0.02 -0.33 0.01 0.11 0.30 -0.02 -0.12 -0.03 -0.02 0.01 0.53 -0.00 -0.14 -0.30 -0.00 0.12 0.03 -0.03 0.02 -0.02 0.02 -0.00 0.02 -0.03 -0.02 -0.26 -0.02 -0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.07 0.20 0.00 0.14 0.03 -0.07 -0.18 0.39 0.10 -0.07 0.02 0.01 -0.00 -0.07 0.00 0.01 -0.03 0.06 -0.03 -0.02 -0.07 0.03 -0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.03 -0.00 0.01 0.16 0.00 -0.07 -0.18 0.01 0.09 -0.00 0.08 0.04 -0.38 0.03 0.09 0.34 -0.02 -0.07 -0.02 0.02 -0.01 -0.05 -0.01 0.01 0.03 -0.04 -0.03 -0.44 -0.07 0.04 -0.02 0.01 0.01 0.07 -0.05 -0.01 0.20 -0.01 0.10 0.03 -0.09 -0.22 0.52 0.17 -0.09 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.07 0.05 -0.00 0.06 0.06 0.00 0.03 -0.03 -0.03 -0.03 0.04 -0.13 -0.01 0.02 0.15 -0.02 -0.01 0.19 -0.07 -0.00 0.05 0.03 -0.02 0.41 0.03 -0.10 0.64 -0.05 -0.10 0.21 -0.20 0.15 -0.07 -0.01 0.03 0.00 0.01 -0.02 0.29 0.05 -0.06 0.00 0.00 -0.00 0.14 0.02 0.13 -0.04 -0.00 -0.01 -0.00 0.00 0.01 0.18 0.01 -0.01 -0.04 -0.00 0.00 0.13 -0.03 -0.01 0.06 -0.11 0.05 -0.00 0.01 -0.05 -0.00 -0.01 0.02 0.03 0.01 -0.02 0.03 0.01 -0.02 -0.14 0.02 0.02 -0.13 0.04 0.01 0.02 -0.05 0.02 -0.14 -0.05 0.04 -0.22 0.02 0.09 -0.10 0.10 -0.07 -0.12 0.00 0.01 -0.04 0.02 -0.05 0.56 0.10 -0.01 0.02 -0.01 -0.01 0.29 -0.00 0.28 0.09 0.03 0.13 -0.02 0.06 0.15 0.43 -0.06 -0.02 -0.01 -0.02 0.00 0.03 0.16 -0.06 -0.05 0.15 0.05 0.06 0.18 -0.01 0.00 0.01 -0.01 -0.04 -0.01 0.02 -0.00 -0.00 0.01 0.13 -0.01 -0.01 0.18 -0.05 -0.03 -0.00 -0.02 -0.00 0.03 0.08 -0.04 -0.03 -0.00 -0.08 0.09 -0.09 0.07 0.03 -0.00 0.00 -0.00 0.00 0.02 -0.05 -0.01 -0.11 -0.00 0.00 0.00 -0.04 -0.05 -0.07 -0.01 0.01 -0.09 0.00 -0.01 -0.02 -0.13 0.10 -0.02 0.01 -0.11 -0.00 -0.05 0.51 -0.23 -0.15 0.46 0.18 0.14 0.47 0.13 -0.00 -0.02 0.02 0.08 0.01 -0.03 -0.04 0.01 0.00 -0.26 0.01 0.04 -0.28 0.07 0.06 0.01 -0.01 0.00 0.09 -0.04 -0.00 0.10 -0.00 0.02 -0.15 0.14 -0.11 -0.07 0.00 -0.02 0.14 -0.00 0.08 0.23 0.05 0.01 -0.04 0.02 0.03 -0.26 -0.01 -0.36 -0.36 -0.09 -0.37 0.05 -0.16 -0.38 0.09 -0.02 -0.03 -0.01 -0.01 0.00 0.08 0.08 -0.04 -0.00 0.08 0.07 0.02 0.05 -0.03 0.00 0.02 -0.03 -0.11 -0.01 0.05 0.08 0.00 -0.03 0.33 -0.03 -0.05 0.35 -0.09 -0.07 0.00 -0.01 0.01 -0.19 0.03 0.02 -0.23 0.02 0.01 0.19 -0.18 0.14 -0.07 0.03 -0.05 0.06 -0.00 0.02 0.17 0.05 0.41 -0.02 0.01 0.01 -0.10 0.01 -0.14 -0.11 -0.04 -0.10 0.02 -0.07 -0.16 0.19 -0.39 0.07 0.00 0.02 -0.01 -0.06 0.00 0.01 0.11 -0.11 0.04 -0.09 -0.09 0.12 -0.00 -0.01 0.01 0.04 0.00 -0.02 -0.04 -0.02 0.03 -0.11 -0.04 0.03 -0.08 0.02 0.07 0.00 0.02 -0.01 0.11 0.18 -0.07 0.09 -0.03 -0.21 -0.06 0.06 -0.04 0.02 0.04 -0.04 -0.03 0.00 -0.01 -0.11 -0.00 0.53 0.00 -0.00 0.00 0.06 -0.13 -0.02 0.16 0.05 -0.02 -0.01 0.02 0.05 0.02 -0.49 0.13 0.01 -0.03 0.02 -0.02 -0.10 0.04 -0.25 0.14 -0.19 0.18 0.20 -0.22 -0.00 -0.01 0.01 0.04 0.01 -0.02 -0.02 -0.02 0.04 -0.10 -0.09 0.04 -0.10 0.03 0.12 -0.00 -0.00 -0.01 0.06 0.34 -0.11 -0.04 -0.03 -0.36 -0.06 0.06 -0.04 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.00 0.12 0.01 -0.00 -0.00 -0.02 0.13 0.08 -0.02 -0.02 0.16 -0.01 0.02 0.05 -0.00 -0.12 0.03 -0.01 0.00 -0.04 -0.03 0.28 -0.13 0.35 -0.12 0.33 -0.23 -0.17 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.01 0.03 -0.01 0.00 -0.00 -0.03 -0.04 0.00 0.00 0.02 -0.09 0.03 -0.01 0.01 0.08 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.07 -0.01 0.10 0.00 -0.00 -0.00 0.00 0.01 0.01 0.03 0.00 0.03 -0.00 0.01 0.02 0.00 -0.06 0.01 -0.04 -0.01 0.00 0.65 0.05 -0.10 0.09 0.34 0.38 -0.00 -0.36 -0.35 -0.00 0.01 -0.01 -0.02 0.01 -0.01 0.03 -0.03 0.04 0.06 -0.18 0.03 0.14 -0.03 0.15 -0.00 -0.02 0.02 -0.10 0.49 -0.13 -0.24 -0.04 -0.49 0.02 -0.02 0.02 -0.02 -0.02 0.02 0.01 0.00 0.01 0.11 0.01 -0.25 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 -0.01 -0.08 0.01 -0.01 -0.04 0.05 0.24 -0.07 -0.01 0.03 0.02 0.15 -0.20 0.08 -0.12 0.05 -0.12 0.09 -0.06 -0.29 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.04 -0.06 -0.01 0.05 0.00 -0.00 -0.01 -0.24 0.59 0.19 -0.44 -0.16 0.49 -0.00 0.00 0.01 0.03 -0.03 -0.00 0.00 -0.01 0.01 -0.00 -0.04 0.02 -0.13 0.09 -0.09 0.10 0.12 -0.13 0.00 -0.01 0.01 0.01 -0.05 0.06 0.01 -0.01 0.02 0.03 0.65 -0.15 -0.20 0.03 -0.64 -0.00 -0.00 0.00 -0.00 0.20 -0.06 -0.04 -0.02 -0.21 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.07 -0.01 -0.01 -0.04 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.19 0.32 0.90 -0.01 -0.17 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.10 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.03 0.03 0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.07 -0.00 -0.00 0.00 0.02 -0.18 -0.02 0.00 0.00 0.00 0.03 0.03 -0.04 0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.08 0.28 0.93 0.00 0.00 0.00 -0.01 -0.01 -0.06 -0.02 -0.01 0.02 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.07 -0.01 -0.04 -0.06 0.10 0.35 0.89 0.13 0.07 -0.12 -0.16 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.00 -0.00 -0.00 0.18 0.23 0.79 -0.10 -0.53 -0.03 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.03 -0.04 0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.45 -0.36 0.43 -0.13 0.68 0.03 -0.00 -0.00 -0.01 0.01 0.02 0.06 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.03 0.01 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 -0.08 0.03 0.04 -0.27 -0.01 -0.00 0.00 -0.00 0.43 0.32 -0.40 -0.15 0.66 0.04 0.00 0.01 -0.00 -0.01 -0.01 -0.06 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.01 0.04 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.07 -0.04 0.00 0.03 -0.00 0.10 0.12 0.47 0.15 0.77 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.34 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.01 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.05 -0.03 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.01 -0.08 -0.01 0.03 0.04 0.17 0.05 0.27 0.01 -0.00 -0.00 -0.00 0.03 0.04 0.15 0.04 0.93 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.08 -0.01 -0.00 -0.03 0.01 -0.15 0.93 0.02 -0.00 0.00 0.00 0.11 0.08 -0.10 -0.05 0.22 0.01 0.00 0.00 -0.00 0.02 0.03 0.15 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -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 -0.02 -0.01 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.03 -0.07 0.02 0.09 0.22 -0.50 -0.27 0.38 0.61 -0.20 0.23 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.01 0.01 -0.02 -0.00 0.00 0.50 0.27 -0.41 0.62 -0.21 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.17 0.28 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.79 0.31 -0.53 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 6 1 1 7 1 1 1 6 6 1 8 1 1 1 1 6 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 8 6 6 1 1 7 1 1 1 6 6 1 8 1 1 1 1 6 1 1 1 15.99491 12.00000 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 1.00783 12.00000 12.00000 1.00783 15.99491 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 119.09463 396.70316 2143.62932 2229.14365 0.99991 0.00158 -0.01304 -0.00251 0.99742 -0.07181 0.01289 0.07184 0.99733 asymmetric 1 0.21833 0.04041 0.03886 4.54935 0.84191 0.80961 490669.7 51.16 64.11 135.21 191.68 253.01 261.69 316.09 328.29 466.14 515.25 547.02 570.87 674.47 849.39 1174.04 1194.28 1287.90 1379.11 1491.80 1517.84 1524.78 1562.79 1587.87 1604.55 1656.80 1714.25 1748.05 1783.78 1800.74 1834.88 1858.74 1902.31 1928.54 1980.16 2025.12 2095.81 2101.66 2117.74 2128.26 2139.22 2146.46 2153.30 2189.11 2195.14 4212.12 4228.85 4243.48 4321.33 4336.63 4393.13 4394.48 4431.90 4434.64 4476.96 4544.07 5478.66 5482.34 0.186886 0.197481 0.198425 0.149980 -403.443447 -403.432852 -403.431908 -403.480353 123.921 36.164 101.960 0.000 0.000 0.000 0.889 2.981 40.239 0.889 2.981 29.029 122.144 30.202 32.692 1 0.594 1.982 5.492 2 0.595 1.980 5.045 3 0.603 1.953 3.576 4 0.613 1.920 2.899 5 0.628 1.872 2.372 6 0.630 1.864 2.309 7 0.647 1.811 1.962 8 0.651 1.798 1.893 9 0.709 1.627 1.290 10 0.733 1.559 1.130 11 0.750 1.512 1.038 12 0.763 1.477 0.975 13 0.826 1.319 0.741 14 0.948 1.052 0.467 0.103236e-68 -68.986168 -158.846523 0.945043e+17 16.975452 39.087422 0.410031e-82 -82.387183 -189.703499 1 0.582073e+01 0.764977 1.761426 2 0.464182e+01 0.666689 1.535108 3 0.218636e+01 0.339722 0.782239 4 0.152898e+01 0.184402 0.424602 5 0.114378e+01 0.058342 0.134337 6 0.110356e+01 0.042797 0.098544 7 0.900483e+00 -0.045524 -0.104824 8 0.863893e+00 -0.063540 -0.146307 9 0.578827e+00 -0.237451 -0.546752 10 0.512462e+00 -0.290338 -0.668528 11 0.475491e+00 -0.322858 -0.743407 12 0.450272e+00 -0.346525 -0.797903 13 0.360187e+00 -0.443472 -1.021132 14 0.255436e+00 -0.592719 -1.364785 0.375351e+04 3.574437 8.230446 1 0.634216e+01 0.802238 1.847220 2 0.516868e+01 0.713379 1.642617 3 0.274281e+01 0.438195 1.008982 4 0.210866e+01 0.324006 0.746052 5 0.174829e+01 0.242614 0.558638 6 0.171155e+01 0.233389 0.537399 7 0.152999e+01 0.184687 0.425258 8 0.149815e+01 0.175556 0.404233 9 0.126488e+01 0.102049 0.234977 10 0.121597e+01 0.084924 0.195545 11 0.118999e+01 0.075545 0.173948 12 0.117286e+01 0.069247 0.159448 13 0.111623e+01 0.047752 0.109953 14 0.106147e+01 0.025907 0.059654 0.100000e+01 0.000000 0.000000 0.510849e+08 7.708292 17.748999 0.492859e+06 5.692722 13.107978 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3871 2.4571 0.4222 2.8530 -34.8438 -51.4690 -51.6520 2.9376 -6.6263 -1.5567 11.1445 -5.4807 -5.6637 2.9376 -6.6263 -1.5567 -20.8090 -0.4607 -5.2094 -1.9142 15.2507 -33.7321 0.6798 -0.4806 -0.9104 3.5634 -936.4384 -254.3778 -180.0416 48.6613 -32.3522 1.7264 -3.4231 8.1211 2.8587 -293.8839 -234.5516 -74.4532 1.4393 -1.4836 -0.0469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -403.6303332 2.976E-9 4.39E-6 0.1868862 0.1974808 10.2719971,-5.1904007,-5.0815964,0.0054392,1.4414874,-0.810405 C01 [X(C5H13N1O2)] 0.4835951 0.568956 -0.8380641 -0.9446658 -0.4367293 0.103692 -0.4443957 -0.8628584 0.0269916 0.1023636 0.0380635 -0.6642188 0.7035299 0.3573941 -0.0907579 0.3447415 0.7807941 -0.0413196 -0.0910205 -0.0685728 0.5128565 0.4301835 0.2144958 -0.0675174 0.3478576 0.6030792 0.1883796 -0.1101069 0.1778657 0.4148506 -0.0235468 -0.0032435 0.0258789 -0.0131733 -0.1669788 -0.1121089 0.0425934 -0.1710753 -0.1048312 -0.0312062 0.0217961 -0.0494307 -0.022477 -0.0596582 0.086939 -0.0402469 0.1488318 -0.1633438 -0.9101962 0.0069391 0.0250505 -0.007552 -0.8189756 -0.0663064 0.0295734 -0.0641575 -0.7988209 -0.0765539 0.0371153 0.0875729 -0.0586448 -0.1736693 -0.1185564 -0.0096161 -0.266109 -0.1632392 0.0108189 0.0169768 -0.0315668 -0.0072284 -0.0382953 0.0965802 -0.0237734 0.1418587 -0.1248047 0.268614 0.0480248 -0.0143438 0.0460568 0.2782587 0.0382046 -0.0067297 0.0362756 0.4224724 0.7645383 -0.2811964 0.0197717 -0.2738616 0.3042549 0.0866933 0.1005308 0.1392796 0.4130314 0.2789017 -0.0604199 -0.032094 -0.0821316 0.7795715 0.3817881 -0.0385062 0.3495253 0.8892373 -0.0153232 -0.0411303 0.0136525 0.0228085 -0.0225677 0.1135243 0.0017643 0.1478913 -0.1249788 -0.4860707 0.0936618 -0.0328013 0.0827302 -0.9598785 -0.3643151 -0.0334853 -0.3643112 -1.0240275 -0.1802782 0.1202461 -0.0048742 0.1023747 -0.0684411 -0.0491757 -0.0920181 -0.0284481 -0.0119245 0.0516492 -0.0000826 0.0361181 -0.0657202 -0.0921483 0.0953949 0.0512785 0.0400295 -0.209241 0.2585118 -0.0715232 0.0506914 -0.0754395 0.3447905 -0.0337637 0.052123 -0.0331493 0.3601622 -0.1087885 0.036105 -0.0335466 0.1391851 -0.1020865 -0.1077484 0.1284978 -0.223423 -0.140546 0.0730689 -0.0624213 -0.0673065 -0.0629542 0.3941131 -0.0395646 -0.0798052 -0.0359452 0.7485179 0.0478145 0.0348535 0.085461 0.0621841 -0.0995859 -0.2212643 0.0361521 0.0058376 -0.267423 -0.1114907 0.1274035 -0.0590895 0.0929325 0.0559346 0.0200345 -0.0051351 0.0322552 0.0137406 0.0004893 -0.1582654 0.0354398 -0.1272927 -0.075653 0.0195929 -0.0144336 -0.0025222 0.0225305 111.0883469|3.4189942|105.0915951|0.2855784|0.2135212|101.1970785 0.000005012 -0.000009464 -0.000005251 0.000000742 -0.000008041 -0.000001071 0.000002005 -0.000002961 -0.000002452 -0.000000935 -0.000009074 0.000000528 0.000000019 -0.000005226 -0.000000331 -0.000001109 0.000000056 0.000000538 0.000005069 -0.000000309 -0.000004722 0.000004137 -0.000004930 -0.000004157 0.000003353 -0.000012290 -0.000003126 0.000002810 0.000003376 -0.000000382 0.000000666 0.000003987 -0.000001418 0.000002431 0.000000712 -0.000002687 -0.000006316 0.000003616 0.000004759 -0.000000459 0.000007932 0.000000637 -0.000003181 0.000008356 0.000004135 -0.000005804 0.000002212 0.000006228 0.000003426 0.000006240 -0.000003312 -0.000002254 0.000003054 0.000002850 -0.000000568 0.000006213 0.000000943 -0.000003818 0.000001305 0.000003498 -0.000005227 0.000005236 0.000004793 106.059 AuxInfo=1/0/N:18,3,10,2,11,6,1,13/E:(2,3)(4,5)(7,8)/rA:21nOCCHHNHHHCCHOHHHHCHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s10;s10;s11;s11;s11;s13;s10;s6;s18;s18;s18;/rC:2.1728,-.9074,.1756;3.0108,.2176,-.0555;4.4349,-.2853,-.0519;2.8834,.9739,.7292;2.7539,.689,-1.0097;5.4267,.7795,-.0564;4.576,-.9796,-.8998;4.5806,-.8746,.8569;1.2591,-.6193,.0816;6.7479,.209,.1875;7.8505,1.2194,.3576;6.6795,-.394,1.0962;7.5409,2.0818,1.4437;8.7812,.6719,.5459;8.0064,1.7961,-.5611;8.2724,2.6994,1.5452;7.0479,-.477,-.6243;5.3917,1.5346,-1.2962;5.6281,.9175,-2.1791;4.4072,1.9732,-1.4468;6.1031,2.3579,-1.2611;