Gaussian 09 GINC-KIMIK2023 CBGUSER 000179585 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.14679999999987 0 1 AuxInfo=1/0/N:11,12,17,18,13,14,15,9,16,10,19,8,6,7,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:33OOOOO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s8;s1s9;s7;s7;s9;s10;s13;s4s14s15;s15;s17;s4s5s18;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s2;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15049.inp" -scrdir="/scratch/" chk=000179585.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179585 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 6 10 7 30 8 31 16 19 19 7 8 20 11 12 9 21 10 13 14 22 23 24 25 26 27 15 28 16 29 16 17 18 32 19 33 1.4869 1.3695 1.4498 0.9751 1.4113 1.005 1.3577 1.4556 1.1981 1.5502 1.5719 1.1089 1.5246 1.5268 1.506 1.1136 1.4326 1.3715 1.3813 1.0958 1.0943 1.1032 1.1045 1.0945 1.0951 1.4223 1.0914 1.4122 1.0866 1.4206 1.4388 1.3538 1.0939 1.4469 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 7 8 16 1 1 1 7 7 8 2 2 2 6 6 11 3 3 3 6 6 9 8 8 10 1 1 9 7 7 7 22 22 23 7 7 7 25 25 26 9 9 15 10 10 16 13 13 16 4 4 14 15 15 18 17 17 19 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 30 31 19 7 8 20 8 20 20 6 11 12 11 12 12 6 9 21 9 21 21 10 13 13 9 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 16 17 17 14 15 15 18 32 32 19 33 33 5 18 18 108.353 111.3668 110.8533 121.3395 107.1939 107.0099 102.8166 116.1233 110.5854 112.0504 104.3781 109.0181 108.6205 111.3626 110.3346 112.7458 113.5968 113.5943 102.7681 102.4706 111.5711 113.2279 108.8898 130.9257 120.1787 112.9411 123.6399 123.4039 112.1205 112.3313 110.3884 107.3624 106.8747 107.4896 110.5677 112.464 111.8802 107.6587 106.8851 107.1101 118.9573 121.1265 119.9161 115.317 123.5447 121.1367 118.9869 122.8277 118.1852 115.3264 121.5235 123.1501 120.7068 118.1613 121.132 122.1169 122.7387 115.1444 111.319 116.1278 132.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 10 10 10 6 6 30 30 30 31 31 31 19 19 16 16 1 1 1 8 8 8 20 20 20 1 1 1 7 7 7 20 20 20 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 3 3 6 6 21 21 8 8 13 13 8 8 10 10 1 1 9 9 9 9 28 28 10 10 29 29 13 13 17 17 13 13 16 16 15 15 32 32 17 17 33 33 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 10 10 7 7 7 8 8 8 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 8 20 9 14 6 11 12 6 9 21 14 15 5 18 2 11 12 2 11 12 2 11 12 3 9 21 3 9 21 3 9 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 13 10 13 10 13 1 14 1 14 15 28 15 28 16 29 16 29 16 17 16 17 4 15 4 15 4 14 4 14 18 32 18 32 19 33 19 33 4 5 4 5 119.2499 -5.9653 -124.1441 4.5608 -176.8107 173.1489 54.0632 -69.1455 -59.6396 56.9714 179.6724 179.823 -0.1781 -179.9954 0.0199 -74.6164 42.8669 168.8621 44.9089 162.3922 -71.6126 174.0211 -68.4956 57.4996 127.9798 5.0275 -116.4238 8.3546 -114.5976 123.9511 -120.0454 117.0024 -4.4489 176.9793 -62.0093 57.9433 62.3432 -176.6454 -56.6928 -62.3089 58.7026 178.6551 -56.048 -176.4294 62.9646 57.8005 -62.5809 176.8131 -176.9869 62.6317 -57.9743 -125.4621 53.6364 -2.5082 176.5903 117.8012 -63.1003 -1.1515 -179.7837 179.6364 1.0042 -179.7147 0.1943 -0.7014 179.2077 -179.1815 1.2776 -0.6946 179.7645 0.1883 -179.9823 -179.7219 0.1075 -179.8466 0.1546 -0.2936 179.7076 -179.9063 0.0924 0.2563 -179.7449 179.9896 -0.0179 -0.1797 179.8128 0.0272 179.9895 -179.9651 -0.0028 0.0551 -179.9255 -179.9098 0.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8945 LenP2D= 29480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.37D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00406 0.00435 0.00483 0.01194 0.01380 0.01432 0.01544 0.01754 0.01820 0.01891 0.02020 0.02050 0.02067 0.02135 0.02152 0.02220 0.02250 0.02442 0.04243 0.04339 0.04619 0.05139 0.05283 0.05579 0.05600 0.05668 0.05698 0.06036 0.06918 0.07060 0.08153 0.08424 0.13608 0.15397 0.15805 0.15929 0.15999 0.16000 0.16000 0.16005 0.16009 0.16032 0.16051 0.16087 0.16355 0.17786 0.18192 0.21815 0.22405 0.23221 0.23515 0.23578 0.24365 0.24803 0.24988 0.25359 0.27183 0.28155 0.29083 0.29958 0.30845 0.31540 0.32256 0.32765 0.33040 0.33362 0.33519 0.34198 0.34254 0.34356 0.34365 0.34506 0.34661 0.34728 0.35169 0.35706 0.36996 0.38037 0.39621 0.40452 0.40823 0.41434 0.43735 0.45734 0.47675 0.48435 0.49671 0.50092 0.52114 0.53624 0.54352 0.99296 RFO step: Lambda=-3.98058355D-07. 1 2 3 0.00092258 0.00000238 0.00000000 0.00000228 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.85189 2.63693 2.83473 1.86762 2.75819 1.89898 2.64018 2.77127 2.35290 2.92904 3.00388 2.08568 2.91149 2.92107 2.87808 2.08572 2.68057 2.63357 2.64868 2.08735 2.09202 2.08090 2.08300 2.08950 2.08906 2.69869 2.07021 2.66781 2.06265 2.71200 2.72836 2.60711 2.07211 2.75743 2.06474 1.88822 1.91746 1.85850 2.13258 1.89841 1.85963 1.83899 2.02779 1.89296 1.93630 1.82309 1.90089 1.91659 1.94522 1.92864 1.94530 2.02155 1.98906 1.81096 1.78563 1.91487 1.94527 1.91683 2.27257 2.09340 1.97172 2.16065 2.15081 1.93694 1.92026 1.93020 1.87612 1.88609 1.91310 1.93378 1.93249 1.91785 1.90126 1.89913 1.87815 2.08288 2.10593 2.09427 2.02758 2.14710 2.10847 2.07359 2.15582 2.05377 2.03417 2.11094 2.13805 2.12405 2.06845 2.09069 2.13324 2.13205 2.01790 2.03567 2.01178 2.23574 2.12730 -0.07105 -2.12927 0.05525 -3.08592 2.79535 0.71525 -1.41942 -0.80262 1.26236 -2.90205 3.13217 -0.00365 -3.13953 0.00216 -1.29789 0.75196 2.92510 0.79922 2.84907 -1.26098 2.99369 -1.23964 0.93350 2.23367 0.05944 -2.00733 0.11580 -2.05842 2.15799 -2.05659 2.05237 -0.01440 3.06181 -1.14721 0.96875 1.05961 3.13378 -1.03345 -1.10414 0.97003 3.08598 -1.00145 -3.11302 1.09778 1.00058 -1.11099 3.09982 -3.10951 1.06210 -1.01028 -2.22497 0.88606 -0.02936 3.08167 2.01575 -1.15640 -0.01474 3.12643 -3.12940 0.01177 -3.11672 0.00968 -0.00830 3.11809 3.13538 0.00287 -0.00575 -3.13827 -0.00029 3.13837 -3.12679 0.01187 -3.13903 -0.00330 -0.00630 3.12943 -3.14140 0.00631 0.00295 -3.13252 -3.13963 0.00087 -0.00093 3.13956 -0.00044 3.14055 -3.14092 0.00007 -0.00012 3.14159 -3.14114 0.00057 0.00003 -0.00003 -0.00017 0.00004 0.00003 -0.00010 -0.00008 0.00022 0.00007 -0.00001 -0.00001 -0.00001 0.00008 0.00003 -0.00004 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00007 -0.00009 0.00002 0.00000 -0.00013 -0.00001 -0.00002 -0.00001 0.00000 -0.00009 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00013 0.00003 0.00009 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 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 -0.00001 0.00000 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0.00009 -0.00032 0.00015 0.00017 0.00007 0.00022 0.00045 -0.00046 -0.00031 -0.00650 -0.00677 -0.00639 -0.00044 -0.00011 -0.00020 0.00016 0.00022 -0.00015 -0.00015 0.00027 0.00065 0.00017 0.00016 0.00053 0.00006 -0.00006 0.00032 -0.00016 0.00040 0.00008 0.00026 0.00033 0.00001 0.00019 0.00035 0.00004 0.00022 0.00138 0.00097 0.00110 0.00083 0.00042 0.00054 0.00115 0.00074 0.00087 0.00067 0.00086 0.00094 0.00107 0.00126 0.00134 0.00079 0.00098 0.00105 -0.00063 -0.00025 -0.00035 0.00002 -0.00060 -0.00022 0.00053 0.00038 0.00020 0.00006 -0.00029 -0.00055 0.00011 -0.00015 -0.00031 -0.00020 -0.00015 -0.00004 -0.00018 -0.00003 0.00008 0.00023 0.00013 0.00008 0.00003 -0.00003 0.00003 0.00008 -0.00012 -0.00006 -0.00019 -0.00013 -0.00004 0.00002 0.00010 0.00012 0.00004 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 2.85203 2.63683 2.83420 1.86768 2.75824 1.89863 2.64013 2.77169 2.35307 2.92906 3.00389 2.08566 2.91177 2.92118 2.87800 2.08574 2.68046 2.63355 2.64874 2.08727 2.09211 2.08086 2.08295 2.08950 2.08902 2.69865 2.07018 2.66769 2.06268 2.71217 2.72818 2.60715 2.07212 2.75720 2.06472 1.88821 1.91760 1.85870 2.13232 1.89862 1.85950 1.83909 2.02764 1.89316 1.93611 1.82349 1.90101 1.91651 1.94521 1.92858 1.94498 2.02164 1.98920 1.81093 1.78574 1.91466 1.94515 1.91675 2.27255 2.09351 1.97184 2.16063 2.15072 1.93671 1.92013 1.93027 1.87597 1.88640 1.91323 1.93372 1.93218 1.91784 1.90130 1.89938 1.87825 2.08284 2.10595 2.09428 2.02765 2.14709 2.10841 2.07358 2.15582 2.05378 2.03412 2.11104 2.13800 2.12409 2.06862 2.09048 2.13321 2.13199 2.01799 2.03535 2.01193 2.23591 2.12737 -0.07083 -2.12882 0.05479 -3.08623 2.78885 0.70848 -1.42581 -0.80306 1.26225 -2.90225 3.13233 -0.00344 -3.13968 0.00201 -1.29762 0.75261 2.92527 0.79938 2.84960 -1.26092 2.99364 -1.23933 0.93334 2.23406 0.05953 -2.00707 0.11613 -2.05841 2.15819 -2.05624 2.05241 -0.01418 3.06319 -1.14623 0.96985 1.06044 3.13420 -1.03291 -1.10299 0.97077 3.08685 -1.00078 -3.11216 1.09872 1.00166 -1.10973 3.10116 -3.10873 1.06307 -1.00923 -2.22560 0.88581 -0.02972 3.08169 2.01515 -1.15663 -0.01422 3.12681 -3.12920 0.01183 -3.11701 0.00913 -0.00819 3.11795 3.13507 0.00267 -0.00590 -3.13830 -0.00047 3.13835 -3.12671 0.01210 -3.13890 -0.00323 -0.00627 3.12940 -3.14138 0.00639 0.00283 -3.13258 -3.13981 0.00074 -0.00097 3.13958 -0.00034 3.14066 -3.14088 0.00012 -0.00013 3.14159 -3.14116 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000033 0.008203 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.666532e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 6 10 7 30 8 31 16 19 19 7 8 20 11 12 9 21 10 13 14 22 23 24 25 26 27 15 28 16 29 16 17 18 32 19 33 1.5092 1.3954 1.5001 0.9883 1.4596 1.0049 1.3971 1.4665 1.2451 1.55 1.5896 1.1037 1.5407 1.5458 1.523 1.1037 1.4185 1.3936 1.4016 1.1046 1.107 1.1012 1.1023 1.1057 1.1055 1.4281 1.0955 1.4117 1.0915 1.4351 1.4438 1.3796 1.0965 1.4592 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 7 8 16 1 1 1 7 7 8 2 2 2 6 6 11 3 3 3 6 6 9 8 8 10 1 1 9 7 7 7 22 22 23 7 7 7 25 25 26 9 9 15 10 10 16 13 13 16 4 4 14 15 15 18 17 17 19 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 30 31 19 7 8 20 8 20 20 6 11 12 11 12 12 6 9 21 9 21 21 10 13 13 9 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 16 17 17 14 15 15 18 32 32 19 33 33 5 18 18 108.1868 109.8622 106.4841 122.1879 108.7709 106.5489 105.3662 116.1838 108.4588 110.9419 104.4552 108.9129 109.8127 111.4529 110.503 111.4577 115.8261 113.9646 103.7601 102.3092 109.7141 111.4559 109.8262 130.2087 119.9429 112.9714 123.7963 123.2323 110.9785 110.0226 110.5925 107.4938 108.0649 109.6126 110.7973 110.7232 109.8847 108.9341 108.8121 107.6101 119.3405 120.6608 119.993 116.1716 123.0199 120.8065 118.808 123.5192 117.6726 116.5496 120.9482 122.5013 121.6989 118.5133 119.7879 122.2255 122.1575 115.6169 116.635 115.2666 128.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 6 6 30 30 30 31 31 31 19 19 16 16 1 1 1 8 8 8 20 20 20 1 1 1 7 7 7 20 20 20 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 3 3 6 6 21 21 8 8 13 13 8 8 10 10 1 1 9 9 9 9 28 28 10 10 29 29 13 13 17 17 13 13 16 16 15 15 32 32 17 17 33 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 6 6 6 10 10 7 7 7 8 8 8 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 8 20 9 14 6 11 12 6 9 21 14 15 5 18 2 11 12 2 11 12 2 11 12 3 9 21 3 9 21 3 9 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 13 10 13 10 13 1 14 1 14 15 28 15 28 16 29 16 29 16 17 16 17 4 15 4 15 4 14 4 14 18 32 18 32 19 33 19 33 4 5 4 121.8852 -4.0709 -121.9979 3.1657 -176.8102 160.1617 40.9807 -81.3267 -45.9867 72.3277 -166.275 179.46 -0.2094 -179.882 0.124 -74.3636 43.0842 167.5958 45.7918 163.2396 -72.2488 171.5259 -71.0262 53.4854 127.9796 3.4059 -115.0116 6.635 -117.9387 123.6439 -117.834 117.5923 -0.8252 175.4288 -65.73 55.5054 60.711 179.5522 -59.2124 -63.2627 55.5785 176.8139 -57.3789 -178.3631 62.8983 57.3291 -63.655 177.6064 -178.1621 60.8538 -57.8848 -127.4814 50.7677 -1.6823 176.5667 115.4941 -66.2569 -0.8448 179.1313 -179.3017 0.6744 -178.5746 0.5545 -0.4756 178.6536 179.6441 0.1642 -0.3295 -179.8094 -0.0167 179.8154 -179.1518 0.6803 -179.8531 -0.1893 -0.3608 179.303 -179.9891 0.3615 0.1689 -179.4804 -179.8873 0.0499 -0.0534 179.8838 -0.025 179.9402 -179.9614 0.0038 -0.0068 179.9999 -179.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:11,12,17,18,13,14,15,9,16,10,19,8,6,7,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:33OOOOO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s8;s1s9;s7;s7;s9;s10;s13;s4s14s15;s15;s17;s4s5s18;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s2;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907414 0.000000 3.545700 2.549682 0.000000 4.760700 6.346907 6.411958 0.000000 6.955382 8.393831 8.375458 2.195985 0.000000 1.486905 2.370927 2.497774 5.894003 8.074227 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H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85929 0.94617 0.91436 0.99153 1.15855 1.28549 0.18168 0.34743 0.43819 1.13224 0.85960 0.93140 0.91873 1.19311 1.31183 0.97189 0.43791 0.53262 0.21766 1.13225 0.85955 0.93805 0.89682 1.29458 1.18202 0.99898 0.50097 0.42088 0.20654 1.13236 0.85923 0.95470 0.88994 1.01349 1.21271 1.21484 0.13880 0.37709 0.43951 1.13245 0.85920 0.97683 0.82707 1.17811 1.19724 1.03664 0.29413 0.30507 0.35531 1.17450 0.81379 0.74604 0.61659 0.81139 0.77474 0.94967 0.03021 0.03315 0.20310 1.17449 0.81398 0.75273 0.43216 0.87016 0.91183 0.72791 0.02654 -0.01494 -0.00468 1.17435 0.81398 0.73627 0.59756 0.86698 0.86484 0.85202 0.06867 0.15054 0.11407 1.17426 0.81387 0.74983 0.39924 0.91595 0.89497 0.83020 -0.04099 -0.14587 0.22857 1.17442 0.81378 0.77924 0.30849 0.83052 0.92881 0.79355 -0.04807 -0.02586 0.16691 1.17419 0.81425 0.72523 0.70207 0.94143 0.86876 0.92681 0.23267 0.12589 0.23889 1.17419 0.81426 0.72333 0.69918 0.88740 0.92791 0.92386 0.15979 0.21256 0.22876 1.17433 0.81393 0.74812 0.58517 0.91426 0.95282 0.76813 0.16599 0.21403 0.22221 1.17421 0.81410 0.74091 0.55580 0.89418 0.95268 0.83133 0.12770 0.19201 0.24456 1.17421 0.81397 0.74722 0.39707 0.92050 0.89814 0.84198 -0.09949 -0.29564 0.21636 1.17439 0.81378 0.77499 0.33400 0.83208 0.91903 0.80508 -0.01809 -0.01769 0.17865 1.17441 0.81396 0.76171 0.51364 0.92388 0.95842 0.73002 0.00536 0.17056 0.21229 1.17427 0.81416 0.74888 0.51454 0.95643 0.88236 0.82117 0.11603 0.05204 0.24985 1.17455 0.81387 0.80381 0.22803 0.78558 0.92648 0.77495 0.09118 0.14841 0.15813 0.51505 0.23537 0.51290 0.23649 0.51191 0.26421 0.51403 0.27723 0.50482 0.22185 0.50275 0.21158 0.51309 0.27112 0.51385 0.27615 0.51469 0.21792 0.50797 0.20177 0.48922 0.15400 0.45988 0.16421 0.51525 0.23424 0.50966 0.23950 6.5952 2.6178 0.1629 7.0977 -112.9915 -115.0957 -104.8151 -23.8576 3.9184 -0.1791 -2.0241 -4.1283 6.1523 -23.8576 3.9184 -0.1791 143.7125 -5.2507 39.5797 -23.0847 62.1562 19.1115 10.9240 0.6158 9.8362 -15.6724 -6770.3933 -1091.9296 -335.2960 -581.4462 284.2951 -177.0240 1.3450 185.7467 -11.1861 -1383.8783 -1040.2265 -238.7220 35.3888 59.1905 -8.9099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:11,12,17,18,13,14,15,9,16,10,19,8,6,7,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:33OOOOO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s8;s1s9;s7;s7;s9;s10;s13;s4s14s15;s15;s17;s4s5s18;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s2;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973420 0.000000 3.634361 2.620777 0.000000 4.853112 6.524072 6.524207 0.000000 7.163352 8.668920 8.558798 2.310417 0.000000 1.509156 2.411109 2.584301 6.003582 8.290145 0.000000 2.487047 1.500075 2.914592 6.956478 9.221423 1.549980 0.000000 2.484137 2.854870 1.459572 5.697378 7.852993 1.589587 2.665251 0.000000 2.346120 3.428829 2.501147 4.199734 6.331167 2.424584 3.583146 1.523016 0.000000 1.395403 3.449424 3.531260 3.651655 5.944847 2.353564 3.454978 2.407736 1.418499 0.000000 2.803621 2.474306 4.426418 7.314849 9.575599 2.554009 1.540694 3.991459 4.626211 4.041076 0.000000 3.849677 2.492283 3.109291 8.327309 10.578416 2.543654 1.545762 3.266718 4.569368 4.761332 2.550594 0.000000 3.644208 4.474815 3.195236 3.751809 5.582993 3.804069 4.879268 2.646174 1.393623 2.434701 5.954896 5.785532 0.000000 2.467291 4.510913 4.782529 2.389178 4.698075 3.707960 4.681401 3.754146 2.481107 1.401623 5.007096 6.079983 2.882496 0.000000 4.190580 5.348043 4.530215 2.464508 4.157076 4.779366 5.835280 3.906808 2.435574 2.801472 6.680327 6.935033 1.428085 2.495970 0.000000 3.705540 5.335980 5.153383 1.397124 3.596613 4.708835 5.723262 4.304958 2.802839 2.388105 6.251247 7.028936 2.464594 1.411742 1.435130 0.000000 5.633883 6.603918 5.605095 2.825286 3.659136 6.178670 7.203237 5.168588 3.782483 4.243081 8.089051 8.240824 2.530042 3.781648 1.443785 2.463469 0.000000 6.444205 7.589038 6.875066 2.471135 2.433401 7.207895 8.210536 6.365915 4.900920 5.060684 8.932414 9.363912 3.786316 4.247416 2.465999 2.836879 1.379621 0.000000 6.185734 7.627631 7.353480 1.466494 1.245098 7.210107 8.178250 6.670435 5.148133 4.894417 8.658363 9.481770 4.343914 3.763255 2.916378 2.507075 2.485864 1.459170 0.000000 2.092473 3.374144 3.304114 6.654214 8.939021 1.103694 2.168841 2.235858 3.166687 3.064327 2.870892 2.710381 4.508882 4.351024 5.488081 5.391431 6.875566 7.898522 7.879029 0.000000 3.188083 3.848597 2.028520 6.255066 8.347018 2.220050 3.408232 1.103716 2.183466 3.132666 4.706045 3.669468 3.048973 4.419409 4.355467 4.876666 5.513194 6.753083 7.152641 2.356445 0.000000 3.094914 3.444312 4.999176 7.798800 10.083640 2.820325 2.193717 4.376840 5.093818 4.464772 1.104579 2.838371 6.475016 5.436640 7.216132 6.745093 8.652766 9.493366 9.181713 2.699792 4.882754 0.000000 3.851344 2.769640 4.986983 8.158742 10.373322 3.513851 2.183409 4.820749 5.518490 5.006100 1.107049 2.763334 6.795612 5.926117 7.532277 7.128884 8.905270 9.744744 9.477424 3.852580 5.561530 1.783486 0.000000 2.441303 2.692200 4.771463 6.537261 8.755516 2.801027 2.186257 4.188995 4.452257 3.589744 1.101163 3.508676 5.715745 4.307557 6.222271 5.600727 7.619563 8.330118 7.916298 3.270663 5.007388 1.785219 1.804572 0.000000 4.216793 2.732490 2.415322 8.349599 10.540786 2.775782 2.194163 2.919320 4.345409 4.863531 3.510741 1.102278 5.406784 6.229215 6.677744 6.996149 7.889856 9.100922 9.387036 3.012121 3.188404 3.849672 3.774782 4.353667 0.000000 4.118576 3.458234 3.844399 8.815725 11.102073 2.827477 2.195810 3.720839 5.063752 5.172369 2.816788 1.105716 6.338136 6.497312 7.487191 7.523366 8.826508 9.942574 10.017249 2.539591 3.872676 2.656074 3.118172 3.836621 1.796826 0.000000 4.657866 2.764344 3.856346 9.052830 11.278293 3.504116 2.184927 4.233407 5.455764 5.587346 2.780102 1.105484 6.629272 6.836529 7.737014 7.797045 9.019639 10.116021 10.208868 3.743573 4.717560 3.176701 2.532508 3.778621 1.795270 1.784466 0.000000 4.513572 4.916928 3.117752 4.648868 6.243492 4.370590 5.370362 2.943807 2.167818 3.433960 6.611982 6.038334 1.095506 3.977907 2.191736 3.461496 2.784722 4.157301 5.001331 5.024820 3.129993 7.138981 7.393443 6.506872 5.469568 6.613747 6.868231 0.000000 2.783353 4.983061 5.660463 2.613956 4.782990 4.228000 5.059122 4.600529 3.480118 2.196202 5.053460 6.535148 3.973953 1.091510 3.482956 2.182374 4.645675 4.869453 4.080187 4.777978 5.273801 5.412922 5.943699 4.194422 6.844075 6.887251 7.225613 5.069325 0.000000 3.696367 0.988301 3.500744 7.112204 9.199899 3.268343 2.057758 3.841437 4.359983 4.248568 2.529068 2.853030 5.352052 5.170221 6.124974 6.021482 7.341597 8.253242 8.221103 4.150000 4.818971 3.594351 2.429414 2.737034 3.251449 3.831347 2.740690 5.798171 5.509879 0.000000 3.537550 1.796961 1.004898 6.458253 8.500467 2.645705 2.534488 1.993122 2.763418 3.518014 3.964004 2.936006 3.510092 4.691702 4.679908 5.144244 5.783678 6.967806 7.339112 3.556968 2.848477 4.716841 4.394215 4.252360 2.454204 3.865589 3.478537 3.596071 5.480938 2.600444 0.000000 6.250700 6.938109 5.587853 3.921722 4.569860 6.566938 7.572060 5.350566 4.147646 4.899654 8.610677 8.450450 2.765170 4.675809 2.190503 3.453896 1.096511 2.146800 3.475919 7.248333 5.580653 9.186337 9.397371 8.253146 7.963378 9.056350 9.228075 2.568834 5.615676 7.700254 5.863387 0.000000 7.525414 8.564426 7.742079 3.447241 2.699811 8.243563 9.236366 7.321499 5.895064 6.137439 9.995641 10.349074 4.693992 5.338516 3.469071 3.928786 2.168356 1.092612 2.168313 8.931513 7.660044 10.571518 10.789814 9.401591 10.031339 10.946063 11.091601 4.891840 5.932801 9.214463 7.855549 2.506040 0.000000 1.0536974 0.1855882 0.1680519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8891 LenP2D= 29200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.56D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -916.488490703075 -916.599605109223 -0.111114406148 -916.648831991401 -0.049226882178 -916.184237901683 0.464594089719 -916.817384121543 -0.633146219860 -916.846475901907 -0.029091780364 -916.852677107793 -0.006201205886 -916.853226327080 -0.000549219287 -916.853247223535 -0.000020896455 -916.853254725884 -0.000007502348 -916.853243108267 0.000011617616 -916.853243481663 -0.000000373395 -916.853243404877 0.000000076785 -916.853243710387 -0.000000305509 -916.853243739947 -0.000000029560 -916.853243741893 -0.000000001946 -916.853243742026 -0.000000000133 -916.853243742027 -0.000000000001 -916.853243742027 0.000000000000 -916.853243742 19 9.136077876943e+02 -5.036686285580e+03 1.759743360405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59476826e+00 1.02993562e+00 6.40888872e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002611207 -0.010657969 -0.001896738 -0.020686555 0.004521400 0.017676814 0.006053400 0.030482431 0.025107360 -0.001845689 -0.002973399 0.000211148 -0.070497865 -0.038060399 0.012773445 0.008990219 -0.008604781 -0.012967912 0.006947384 0.003595904 -0.012533067 0.000674863 -0.002563368 -0.011488533 0.006345117 -0.018386013 -0.007738169 -0.002307650 0.014877807 -0.000418473 -0.006488928 -0.011182039 -0.003339540 0.004997993 0.012516941 -0.004160976 -0.008539739 0.007304251 0.001888177 -0.007109196 0.001312443 0.002351260 0.000859322 0.008806610 0.001458358 0.018087614 -0.003556507 -0.004647415 0.019480230 0.009988623 -0.003588789 -0.025483156 -0.005285839 0.005328991 0.043283118 0.022639267 -0.007933890 0.004109369 0.003999222 0.004858087 -0.001701442 -0.007200235 0.001698531 0.003080443 -0.000124043 -0.005494818 0.006735531 0.002155501 0.006008020 -0.000036814 0.001564377 -0.000113253 -0.001523828 -0.001606349 -0.000532489 0.002749512 -0.002835465 -0.006609001 0.004229320 -0.004838238 0.005725152 0.000002826 0.002950132 0.000099464 -0.000630022 -0.002832269 -0.000060259 0.006862222 -0.005429258 0.008080410 0.002642860 -0.002890628 -0.010292420 -0.001067364 0.001425497 0.000331267 -0.000824302 0.000886389 0.000219259 0.070497865 0.012609074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.870718939611 -916.870735095211 -0.000016155600 -916.870734538304 0.000000556908 -916.870735266457 -0.000000728154 -916.870735337870 -0.000000071412 -916.870735358042 -0.000000020173 -916.870735360491 -0.000000002448 -916.870735360554 -0.000000000064 -916.870735360547 0.000000000007 -916.870735361 9 9.126148169102e+02 -4.992303535144e+03 1.738104330562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85926 0.94853 0.92447 0.97509 1.14610 1.29052 0.19433 0.35337 0.44768 1.13231 0.85955 0.93469 0.92944 1.21293 1.26631 0.96774 0.46128 0.50930 0.24436 1.13234 0.85946 0.94437 0.91206 1.29324 1.13519 1.01484 0.50431 0.40967 0.23417 1.13240 0.85925 0.95357 0.89962 0.99182 1.21068 1.21580 0.15449 0.38366 0.44637 1.13254 0.85912 0.97994 0.85388 1.11877 1.21823 1.03406 0.28683 0.34634 0.37039 1.17452 0.81382 0.74464 0.62034 0.81047 0.76466 0.94827 0.02518 0.03711 0.18542 1.17457 0.81396 0.74984 0.46610 0.86570 0.90308 0.70734 0.03537 0.00955 0.01422 1.17441 0.81396 0.73317 0.62643 0.85617 0.85071 0.85043 0.07436 0.13938 0.12100 1.17430 0.81389 0.75000 0.40902 0.90828 0.89570 0.82184 -0.04496 -0.16001 0.23080 1.17445 0.81381 0.77658 0.33246 0.81998 0.92373 0.79451 -0.04360 -0.02920 0.17530 1.17422 0.81427 0.72462 0.71106 0.93473 0.86255 0.92350 0.22318 0.12281 0.23962 1.17422 0.81428 0.72338 0.70234 0.87655 0.92457 0.91898 0.15666 0.20756 0.21061 1.17436 0.81395 0.74829 0.59951 0.90585 0.95027 0.76209 0.16357 0.21253 0.22222 1.17424 0.81412 0.74142 0.56128 0.88648 0.95155 0.82535 0.12304 0.18357 0.24549 1.17425 0.81398 0.74832 0.41073 0.91883 0.89333 0.83153 -0.10681 -0.30419 0.21761 1.17444 0.81381 0.77231 0.36536 0.81389 0.90846 0.80640 -0.01976 -0.02117 0.18384 1.17444 0.81399 0.76110 0.52839 0.91543 0.95413 0.72645 0.00286 0.17426 0.21795 1.17433 0.81417 0.75146 0.52608 0.94847 0.87849 0.80565 0.11796 0.04512 0.25218 1.17463 0.81393 0.80167 0.25812 0.77831 0.90500 0.76061 0.07605 0.14962 0.16695 0.51635 0.24240 0.51654 0.23744 0.50799 0.26636 0.50919 0.28645 0.50548 0.22205 0.50472 0.21720 0.50835 0.28171 0.50928 0.27991 0.51203 0.22182 0.50567 0.20893 0.48245 0.15422 0.46104 0.16178 0.51398 0.23798 0.50884 0.23985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.271726 -0.517918 -0.439654 -0.247653 -0.200124 -0.124438 0.260281 -0.240027 0.201130 0.261972 -0.730567 -0.709152 -0.552639 -0.506529 0.402426 0.202414 -0.268992 -0.313910 0.115111 0.241243 0.246018 0.225655 0.204357 0.272472 0.278083 0.209939 0.210810 0.266156 0.285402 0.363331 0.377178 0.248033 0.251318 0.00000 2.95744561e+00 8.23112767e-01 -8.07252078e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5171 2.0921 -0.2052 7.8055 -113.9998 -115.6740 -105.6967 -26.1197 3.3132 -1.4173 -2.2097 -3.8838 6.0935 -26.1197 3.3132 -1.4173 195.8333 -9.4700 37.2008 -21.4926 63.2271 13.6009 14.0219 -2.2275 8.6086 -19.0353 -7166.1381 -1106.6952 -335.5259 -652.2125 280.9923 -186.7755 -4.0343 176.7041 -17.2626 -1430.7775 -1094.1830 -240.9076 28.7740 55.4684 -18.0927 0 -916.8707354 5.722E-9 7.796E-5 -1.6428406,-2.8875101,4.5303507,-19.4193767,2.4632842,-1.0537294 C01 [X(C14H14O5)] 2.9574456 0.8231128 -0.0807252 @ -0.000074990 -0.000020801 0.000000015 0.000107983 -0.000006079 -0.000149796 0.000032342 -0.000016531 0.000081271 0.000238601 -0.000175248 -0.000063252 -0.000004224 -0.000118188 -0.000013362 0.000089490 -0.000016014 -0.000008237 -0.000222003 0.000123671 0.000144015 -0.000053067 -0.000057997 0.000022281 -0.000020151 -0.000016864 0.000017806 0.000065335 0.000054182 -0.000024098 0.000014468 -0.000138906 -0.000036170 0.000066977 0.000068232 0.000043152 0.000000106 0.000008174 -0.000018525 -0.000049828 0.000038138 -0.000000335 -0.000038254 0.000115759 0.000022179 -0.000059524 -0.000106401 -0.000000262 0.000134265 -0.000035652 -0.000036082 -0.000024620 -0.000141691 -0.000005599 -0.000162650 0.000427936 0.000036276 -0.000009400 0.000010651 0.000003500 0.000002112 -0.000008827 -0.000012413 0.000014769 0.000041864 0.000027170 0.000014433 0.000000310 0.000008348 0.000005997 0.000025771 0.000010437 -0.000010108 -0.000017702 -0.000000688 -0.000020642 -0.000014863 0.000008431 -0.000007283 -0.000022859 -0.000011985 0.000006991 -0.000010690 0.000014225 0.000000184 -0.000002808 -0.000010229 -0.000002939 -0.000054904 0.000026146 -0.000014896 0.000049906 -0.000072505 -0.000033452 0.000002076 0.000008521 0.000013976 0.000016357 -0.000010235 248.14679999999987 AuxInfo=1/0/N:11,12,17,18,13,14,15,9,16,10,19,8,6,7,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:33OOOOO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s8;s1s9;s7;s7;s9;s10;s13;s4s14s15;s15;s17;s4s5s18;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s2;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000179585 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:11,12,17,18,13,14,15,9,16,10,19,8,6,7,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:33OOOOO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s8;s1s9;s7;s7;s9;s10;s13;s4s14s15;s15;s17;s4s5s18;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s2;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20109.inp" -scrdir="/scratch/" chk=000179585-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179585 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000085 0.019504 0.004828 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.683209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.7136194532 218 512 218 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:11,12,17,18,13,14,15,9,16,10,19,8,6,7,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:33OOOOO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s8;s1s9;s7;s7;s9;s10;s13;s4s14s15;s15;s17;s4s5s18;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s2;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973419 0.000000 3.634360 2.620777 0.000000 4.853112 6.524071 6.524207 0.000000 7.163353 8.668920 8.558799 2.310418 0.000000 1.509156 2.411110 2.584301 6.003582 8.290146 0.000000 2.487046 1.500075 2.914592 6.956478 9.221423 1.549980 0.000000 2.484136 2.854870 1.459572 5.697378 7.852994 1.589588 2.665251 0.000000 2.346120 3.428828 2.501147 4.199734 6.331168 2.424584 3.583145 1.523016 0.000000 1.395403 3.449424 3.531260 3.651655 5.944848 2.353564 3.454977 2.407736 1.418498 0.000000 2.803621 2.474307 4.426418 7.314849 9.575600 2.554009 1.540694 3.991460 4.626211 4.041077 0.000000 3.849677 2.492283 3.109291 8.327308 10.578417 2.543654 1.545762 3.266718 4.569367 4.761332 2.550594 0.000000 3.644209 4.474814 3.195236 3.751808 5.582993 3.804070 4.879268 2.646175 1.393624 2.434701 5.954897 5.785532 0.000000 2.467291 4.510913 4.782530 2.389178 4.698076 3.707961 4.681400 3.754147 2.481108 1.401624 5.007096 6.079983 2.882496 0.000000 4.190580 5.348043 4.530215 2.464508 4.157076 4.779366 5.835280 3.906808 2.435574 2.801472 6.680328 6.935033 1.428085 2.495970 0.000000 3.705541 5.335980 5.153383 1.397123 3.596613 4.708836 5.723262 4.304958 2.802839 2.388105 6.251248 7.028937 2.464594 1.411743 1.435130 0.000000 5.633883 6.603917 5.605095 2.825287 3.659137 6.178670 7.203237 5.168587 3.782483 4.243081 8.089052 8.240824 2.530042 3.781648 1.443785 2.463470 0.000000 6.444205 7.589037 6.875067 2.471135 2.433400 7.207895 8.210536 6.365915 4.900921 5.060684 8.932415 9.363912 3.786316 4.247417 2.465999 2.836879 1.379622 0.000000 6.185734 7.627631 7.353480 1.466494 1.245099 7.210107 8.178249 6.670434 5.148132 4.894417 8.658363 9.481769 4.343913 3.763255 2.916377 2.507074 2.485864 1.459170 0.000000 2.092473 3.374144 3.304114 6.654213 8.939021 1.103694 2.168841 2.235858 3.166687 3.064326 2.870892 2.710382 4.508882 4.351024 5.488081 5.391430 6.875566 7.898522 7.879028 0.000000 3.188083 3.848597 2.028520 6.255065 8.347018 2.220050 3.408231 1.103715 2.183465 3.132665 4.706046 3.669468 3.048973 4.419409 4.355467 4.876666 5.513193 6.753083 7.152640 2.356445 0.000000 3.094914 3.444313 4.999176 7.798799 10.083640 2.820324 2.193717 4.376840 5.093817 4.464771 1.104579 2.838371 6.475016 5.436640 7.216131 6.745093 8.652765 9.493366 9.181713 2.699792 4.882754 0.000000 3.851343 2.769640 4.986982 8.158741 10.373323 3.513850 2.183409 4.820749 5.518490 5.006100 1.107049 2.763334 6.795612 5.926117 7.532276 7.128884 8.905270 9.744744 9.477424 3.852581 5.561530 1.783487 0.000000 2.441302 2.692200 4.771463 6.537261 8.755516 2.801026 2.186256 4.188995 4.452257 3.589744 1.101163 3.508676 5.715745 4.307557 6.222271 5.600728 7.619563 8.330118 7.916298 3.270663 5.007387 1.785218 1.804572 0.000000 4.216793 2.732491 2.415322 8.349599 10.540787 2.775782 2.194163 2.919321 4.345409 4.863531 3.510741 1.102278 5.406785 6.229215 6.677745 6.996150 7.889855 9.100923 9.387036 3.012122 3.188404 3.849673 3.774782 4.353668 0.000000 4.118576 3.458234 3.844399 8.815724 11.102074 2.827477 2.195811 3.720840 5.063752 5.172369 2.816789 1.105716 6.338136 6.497312 7.487191 7.523366 8.826507 9.942574 10.017249 2.539592 3.872677 2.656074 3.118172 3.836621 1.796826 0.000000 4.657865 2.764343 3.856346 9.052829 11.278293 3.504115 2.184927 4.233407 5.455763 5.587346 2.780102 1.105484 6.629272 6.836528 7.737013 7.797045 9.019638 10.116020 10.208867 3.743574 4.717560 3.176700 2.532508 3.778620 1.795270 1.784466 0.000000 4.513572 4.916928 3.117753 4.648867 6.243492 4.370591 5.370362 2.943808 2.167819 3.433961 6.611983 6.038334 1.095507 3.977908 2.191737 3.461497 2.784721 4.157301 5.001330 5.024820 3.129993 7.138981 7.393443 6.506872 5.469569 6.613748 6.868231 0.000000 2.783353 4.983061 5.660463 2.613956 4.782991 4.228000 5.059122 4.600529 3.480118 2.196202 5.053460 6.535148 3.973953 1.091509 3.482956 2.182374 4.645675 4.869453 4.080187 4.777978 5.273800 5.412921 5.943699 4.194421 6.844076 6.887251 7.225612 5.069325 0.000000 3.696366 0.988302 3.500744 7.112204 9.199900 3.268343 2.057758 3.841438 4.359983 4.248568 2.529069 2.853031 5.352052 5.170221 6.124974 6.021483 7.341596 8.253242 8.221102 4.150001 4.818971 3.594352 2.429414 2.737034 3.251450 3.831347 2.740689 5.798171 5.509879 0.000000 3.537549 1.796961 1.004898 6.458253 8.500467 2.645705 2.534488 1.993121 2.763417 3.518013 3.964005 2.936006 3.510092 4.691701 4.679907 5.144244 5.783677 6.967806 7.339111 3.556969 2.848477 4.716840 4.394214 4.252360 2.454204 3.865589 3.478536 3.596071 5.480937 2.600444 0.000000 6.250700 6.938109 5.587853 3.921722 4.569861 6.566938 7.572060 5.350566 4.147646 4.899654 8.610677 8.450450 2.765169 4.675810 2.190503 3.453896 1.096511 2.146801 3.475919 7.248332 5.580652 9.186337 9.397371 8.253146 7.963379 9.056350 9.228075 2.568833 5.615676 7.700254 5.863387 0.000000 7.525414 8.564426 7.742080 3.447241 2.699811 8.243564 9.236366 7.321499 5.895064 6.137439 9.995641 10.349075 4.693991 5.338516 3.469072 3.928786 2.168357 1.092612 2.168313 8.931514 7.660044 10.571519 10.789814 9.401592 10.031340 10.946064 11.091601 4.891840 5.932802 9.214463 7.855550 2.506041 0.000000 C14H14O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:11,12,17,18,13,14,15,9,16,10,19,8,6,7,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:33OOOOO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s8;s1s9;s7;s7;s9;s10;s13;s4s14s15;s15;s17;s4s5s18;s6;s8;s11;s11;s11;s12;s12;s12;s13;s14;s2;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0536973 0.1855882 0.1680519 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8891 LenP2D= 29200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.56D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -916.518076297826 -916.610928954914 -0.092852657088 -916.615216464540 -0.004287509626 -916.271836401297 0.343380063243 -916.849599491751 -0.577763090454 -916.861930300439 -0.012330808688 -916.870053766181 -0.008123465742 -916.870651019641 -0.000597253460 -916.870673664003 -0.000022644362 -916.870682965065 -0.000009301063 -916.870779975805 -0.000097010740 -916.870779580571 0.000000395234 -916.870780291454 -0.000000710883 -916.870780685832 -0.000000394378 -916.870780775599 -0.000000089767 -916.870780780206 -0.000000004608 -916.870780780341 -0.000000000134 -916.870780780381 -0.000000000040 -916.870780780398 -0.000000000017 -916.870780780 19 9.126146015484e+02 -4.992303297853e+03 1.738104296071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 9.07D+02 2.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.19D+02 2.66D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.52D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-03 2.31D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.42D-07 2.75D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.20D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.66D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.730 1.526 155.691 -19.663 0.537 97.829 573.017 23.427 327.632 -66.556 5.581 167.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2408.900S Sat Oct 7 14:23:41 2017 -18.81788 -18.81189 -18.79319 -18.75623 -18.75315 -10.02757 -9.99395 -9.99063 -9.98301 -9.98268 -9.97766 -9.94223 -9.93624 -9.93114 -9.92654 -9.92540 -9.92163 -9.90838 -9.90482 -1.00831 -0.99685 -0.95834 -0.94277 -0.92732 -0.80249 -0.75824 -0.74962 -0.72068 -0.68991 -0.67404 -0.64573 -0.61529 -0.59209 -0.57899 -0.57032 -0.54588 -0.50584 -0.49278 -0.47722 -0.46170 -0.45031 -0.44270 -0.42291 -0.41768 -0.41196 -0.40976 -0.40076 -0.39554 -0.38577 -0.38371 -0.37151 -0.36715 -0.36373 -0.35950 -0.35078 -0.34029 -0.33551 -0.32451 -0.31713 -0.31307 -0.30766 -0.29828 -0.27867 -0.25728 -0.25358 -0.23048 -0.22719 -0.22047 -0.20090 -0.09826 -0.05640 -0.03412 0.01054 0.02084 0.03260 0.05664 0.06557 0.07579 0.08336 0.09665 0.09817 0.10734 0.11046 0.11439 0.12155 0.13180 0.13342 0.13858 0.14523 0.15051 0.15620 0.15987 0.16865 0.17446 0.18184 0.18617 0.19362 0.20018 0.21283 0.21930 0.22800 0.23131 0.24034 0.24360 0.25469 0.26448 0.27020 0.28015 0.28726 0.28893 0.29443 0.30261 0.30825 0.31590 0.33111 0.33533 0.34465 0.34772 0.34948 0.35489 0.36032 0.36597 0.37104 0.37777 0.38322 0.39026 0.39323 0.40969 0.41336 0.41564 0.42115 0.44130 0.45024 0.46003 0.47055 0.47870 0.50199 0.50785 0.51491 0.53107 0.53738 0.55425 0.56462 0.57682 0.58111 0.59425 0.61842 0.63049 0.64708 0.66562 0.70311 0.71037 0.74135 0.74470 0.77046 0.78934 0.80386 0.80829 0.82156 0.82589 0.85063 0.86178 0.87055 0.89073 0.89660 0.90948 0.93403 0.94640 0.95852 0.96835 0.97262 0.99520 1.00803 1.01144 1.03288 1.03499 1.04440 1.07603 1.09061 1.10659 1.12203 1.12660 1.14693 1.16580 1.17425 1.18760 1.21793 1.24110 1.26208 1.30310 1.34611 1.37518 1.39839 1.44671 1.64478 1.66378 1.73351 1.75792 1.85360 22.25089 22.42487 22.44598 22.48883 22.52936 22.57377 22.58737 22.61814 22.62295 22.63582 22.66108 22.71037 22.72025 22.78213 41.48199 41.50803 41.52941 41.55773 41.57385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.271709 -0.517856 -0.439578 -0.247680 -0.200123 -0.124584 0.260174 -0.240219 0.201116 0.262086 -0.730556 -0.709103 -0.552608 -0.506578 0.402377 0.202452 -0.268967 -0.313943 0.115130 0.241307 0.246078 0.225649 0.204358 0.272479 0.278107 0.209943 0.210802 0.266158 0.285420 0.363329 0.377187 0.248031 0.251322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C C C C C C C -0.271709 -0.154526 -0.062391 -0.247680 -0.200123 0.116723 0.260174 0.005859 0.201116 0.262086 -0.028071 -0.010251 -0.286450 -0.221158 0.402377 0.202452 -0.020936 -0.062622 0.115130 0.00000 2.98391461e+00 7.26182398e-01 1.50097898e-02 2.94730222e+02 1.52551935e+00 1.55691469e+02 -1.96633858e+01 5.36534506e-01 9.78290010e+01 -4.2866 -0.0005 -0.0004 -0.0003 6.1015 13.2766 30.0925 55.5768 96.5486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7916 55.5092 96.5425 98.1762 146.4407 170.2227 198.3923 203.0902 213.0881 231.4168 240.8776 258.2632 285.4691 290.8218 305.2060 316.7924 377.2770 400.9808 408.1510 418.8583 443.5379 459.7140 487.8021 500.1143 528.8449 580.7728 594.7800 640.4502 667.8221 694.1666 707.5097 713.1900 726.3037 749.4700 766.7751 787.0348 809.9886 825.5511 829.4714 859.5733 873.2763 906.8298 914.1401 925.2157 927.3520 974.8573 983.8830 997.8669 1031.1686 1034.3767 1079.2361 1105.4685 1146.1797 1151.0274 1167.4383 1202.5834 1212.8912 1240.6707 1241.2091 1268.3046 1279.2534 1280.1833 1301.6262 1340.4035 1377.3696 1379.4295 1397.6744 1402.8742 1436.9649 1450.3042 1455.0342 1466.5497 1475.8038 1479.0856 1495.0484 1568.8009 1609.3238 1632.2929 1690.1508 2982.1551 2986.2896 3032.6605 3053.8098 3071.8307 3079.4151 3103.3727 3117.4677 3133.4727 3145.6455 3188.3082 3193.4527 3319.1840 3592.8950 4.9686 6.1966 4.5339 5.4624 5.6342 6.2990 1.1579 1.0981 3.3637 3.6913 1.4181 4.5834 3.8545 4.8699 3.7336 5.8298 2.5583 4.7234 3.8610 4.2455 3.1461 5.8817 6.4520 5.0157 3.8213 5.8481 5.7685 4.9063 4.7013 3.8421 6.5463 1.2540 6.7335 3.9155 6.2603 4.7239 6.1404 1.7138 3.2588 1.5542 2.3928 2.3802 2.2446 2.0991 1.7742 2.4045 1.3306 1.5000 3.1603 3.4945 4.5292 1.4795 1.9443 1.7879 1.6986 1.9561 1.6971 1.8153 1.4248 1.7828 1.7917 1.3428 1.7016 1.9344 2.0520 1.5648 1.2419 3.3110 1.2172 4.7208 1.0725 1.0534 1.0920 3.6735 1.0675 9.3813 7.5920 8.0275 10.7809 1.0368 1.0383 1.0855 1.0875 1.0986 1.0973 1.1003 1.0987 1.0906 1.0928 1.0952 1.0937 1.0656 1.0667 0.0026 0.0112 0.0249 0.0310 0.0712 0.1075 0.0269 0.0267 0.0900 0.1165 0.0485 0.1801 0.1851 0.2427 0.2049 0.3447 0.2145 0.4475 0.3790 0.4388 0.3647 0.7324 0.9046 0.7391 0.6297 1.1622 1.2023 1.1857 1.2354 1.0908 1.9307 0.3758 2.0928 1.2958 2.1686 1.7240 2.3736 0.6882 1.3210 0.6766 1.0751 1.1532 1.1051 1.0587 0.8990 1.3464 0.7589 0.8800 1.9799 2.2029 3.1082 1.0653 1.5050 1.3956 1.3640 1.6667 1.4710 1.6463 1.2933 1.6897 1.7275 1.2966 1.6985 2.0477 2.2937 1.7543 1.4293 3.8393 1.4808 5.8504 1.3378 1.3348 1.4012 4.7350 1.4058 13.6035 11.5850 12.6016 18.1449 5.4325 5.4555 5.8821 5.9756 6.1077 6.1307 6.2436 6.2912 6.3091 6.3709 6.5596 6.5714 6.9167 8.1132 2.9457 3.5943 0.9702 1.7364 1.2262 2.2879 64.1914 31.1311 9.6256 3.5345 19.8242 1.0026 2.5195 10.8362 2.6872 1.0984 2.6812 4.9472 3.1379 12.6885 5.2751 1.8499 8.2079 8.5915 16.0640 10.1383 5.6247 3.5720 23.7950 8.3289 49.8962 176.3790 3.4203 21.3816 1.4742 12.2493 7.2026 36.4467 33.1836 29.3325 15.8940 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