Gaussian 09 GINC-KIMIK2030 CBGUSER 000128317 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11579999999998 0 1 AuxInfo=1/0/N:13,8,6,9,10,12,5,7,11,3,4,2,1/CRV:9.3,13.1/rA:34O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s7;s3s8;s1s2;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25387.inp" -scrdir="/scratch/" chk=000128317.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000128317 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 11 5 7 11 10 31 32 12 33 34 6 14 15 8 16 17 9 18 19 10 20 21 12 22 23 24 25 13 26 27 28 29 30 1.2339 1.4372 1.4694 1.4055 1.4579 1.0192 1.0191 1.4587 1.0193 1.0192 1.526 1.0967 1.0962 1.5338 1.0968 1.0973 1.526 1.0968 1.0938 1.5302 1.0975 1.0976 1.5296 1.0965 1.0978 1.0954 1.0957 1.5082 1.0951 1.0954 1.0949 1.0908 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 10 10 31 12 12 33 2 2 2 6 6 14 5 5 5 8 8 16 2 2 2 9 9 18 6 6 6 10 10 20 7 7 7 12 12 22 3 3 3 8 8 24 1 1 2 4 4 4 9 9 26 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 11 11 31 32 32 33 34 34 6 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 2 13 13 9 26 27 26 27 27 28 29 30 29 30 30 116.0494 121.9729 121.9777 109.6464 109.3937 106.3178 109.6921 109.3411 106.2675 112.5703 108.4256 109.4582 108.7339 110.7539 106.6968 112.3968 109.849 109.4533 109.2763 109.3026 106.3807 112.5921 108.4143 109.812 110.1318 109.7099 105.9587 113.0198 108.9248 109.1404 109.5293 109.2183 106.8181 112.3693 110.0265 109.2553 109.6829 109.3749 105.924 111.9518 108.8377 109.0611 109.6976 109.7484 107.4315 123.4507 119.1916 117.3577 110.2265 109.176 109.3369 110.0567 110.1702 107.8297 109.1178 111.446 110.0763 107.6279 107.9279 110.5375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 31 31 31 32 32 32 33 33 33 34 34 34 2 2 2 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 14 15 6 14 15 9 18 19 9 18 19 1 13 1 13 8 24 25 8 24 25 9 26 27 9 26 27 8 16 17 8 16 17 8 16 17 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 28 29 30 28 29 30 -89.9999 149.6633 33.631 90.0013 -30.3356 -146.3678 -89.9955 32.1072 147.4451 90.0034 -147.894 -32.5561 0.0042 -179.9978 -179.9946 0.0034 -60.1519 178.4168 61.4959 -176.3805 62.1882 -54.7326 -60.78 178.2161 60.4675 -176.9439 62.0523 -55.6964 -179.1741 58.9302 -57.5241 -59.015 179.0893 62.635 57.918 -63.9778 179.5679 177.7321 -60.2866 55.9938 -60.0472 61.9341 178.2144 55.9963 177.9776 -65.742 -178.9865 -56.4616 59.4286 59.8865 -177.5886 -61.6984 -56.3697 66.1552 -177.9546 179.2251 -59.8403 57.9731 57.5837 178.5183 -63.6683 -59.0804 61.8542 179.6676 179.2652 -60.2588 58.5158 56.5464 177.0224 -64.2031 -59.2182 61.2578 -179.9676 6.1591 124.8784 -112.1059 -173.8389 -55.1197 67.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6536 LenP2D= 21298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.77D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00320 0.00365 0.00383 0.00416 0.00431 0.00678 0.00744 0.00919 0.01134 0.01145 0.01592 0.01755 0.02998 0.03509 0.03584 0.03622 0.03772 0.04224 0.04317 0.04333 0.04598 0.04813 0.04865 0.04866 0.05463 0.05555 0.05619 0.05686 0.07000 0.07566 0.08218 0.08318 0.08391 0.09080 0.09301 0.09580 0.09686 0.12104 0.12167 0.12229 0.12676 0.12847 0.12919 0.12977 0.15910 0.15972 0.15999 0.16005 0.16036 0.16123 0.16316 0.21768 0.21858 0.21912 0.21927 0.21977 0.22069 0.22689 0.24898 0.25109 0.25669 0.28967 0.29115 0.29447 0.29802 0.29834 0.30614 0.32110 0.33883 0.33941 0.33970 0.33989 0.33997 0.34045 0.34070 0.34102 0.34158 0.34178 0.34206 0.34221 0.34282 0.34381 0.34480 0.34724 0.35418 0.36220 0.37177 0.38407 0.40629 0.44447 0.44470 0.44480 0.44549 0.45466 0.85228 RFO step: Lambda=-2.51597819D-07. 1 2 3 0.00213327 0.00000303 0.00000000 0.00000298 0.00000055 0.00000055 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.40606 2.80140 2.79185 2.63076 2.79034 1.93718 1.93535 2.78708 1.93672 1.93509 2.92163 2.08650 2.09282 2.91795 2.09788 2.09116 2.92501 2.09472 2.08721 2.91498 2.10118 2.09152 2.91561 2.09631 2.08990 2.09204 2.11562 2.89344 2.09365 2.11644 2.07871 2.08744 2.09053 2.05013 2.06305 2.17000 1.98798 2.00270 1.95443 1.98996 2.00300 1.95566 1.97023 1.88313 1.88955 1.90469 1.92347 1.89082 1.95354 1.91437 1.88837 1.91634 1.91875 1.87043 1.97847 1.88561 1.91347 1.90607 1.91897 1.85699 1.96793 1.91208 1.92614 1.90418 1.88866 1.86163 1.96181 1.90461 1.92476 1.91455 1.89299 1.86248 1.93344 1.88468 1.98847 1.89791 1.89553 1.86069 2.11629 2.11307 2.05379 1.92770 1.88295 1.99004 1.90237 1.89804 1.86002 1.87299 1.96784 1.94218 1.90254 1.89012 1.88653 -1.60270 2.57437 0.53156 1.54291 -0.56321 -2.60602 -1.47114 0.64366 2.66049 1.66616 -2.50223 -0.48539 -0.00925 -3.14149 3.13666 0.00442 -1.07040 3.13622 1.07289 2.92770 0.85113 -1.21220 -1.03907 -3.11668 1.10424 2.95493 0.87732 -1.18494 3.10733 0.97577 -1.05909 -1.08208 3.06955 1.03469 0.99221 -1.13935 3.10898 3.11733 -1.04170 1.00303 -1.03543 1.08873 3.13346 1.01819 -3.14084 -1.09611 3.10383 -1.05138 0.98914 1.00059 3.12856 -1.11410 -1.03083 1.09715 3.13766 3.13150 -1.08313 0.93519 1.00288 3.07144 -1.19343 -1.01618 1.05237 3.07070 -3.11619 -1.05041 0.97088 1.04467 3.11046 -1.15145 -0.98340 1.08238 3.10367 0.16349 2.25863 -1.90145 -2.98743 -0.89230 1.23080 0.00018 0.00010 -0.00005 -0.00008 0.00010 0.00002 0.00002 0.00010 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 -0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00017 0.00003 -0.00003 0.00001 0.00053 0.00013 0.00014 0.00055 0.00017 0.00018 0.00017 -0.00004 0.00011 -0.00011 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00017 0.00002 -0.00003 0.00008 0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00007 0.00019 -0.00017 -0.00002 -0.00070 -0.00076 -0.00027 -0.00084 -0.00090 -0.00036 0.00000 0.00017 -0.00002 0.00005 -0.00021 0.00003 -0.00017 -0.00005 -0.00008 0.00003 0.00005 0.00023 -0.00013 -0.00006 -0.00005 -0.00002 0.00012 0.00015 -0.00001 0.00002 0.00009 0.00001 -0.00013 0.00001 0.00005 -0.00001 -0.00010 -0.00011 0.00009 0.00008 -0.00016 -0.00040 -0.00010 0.00013 0.00040 0.00015 0.00010 0.00003 -0.00011 -0.00021 -0.00041 -0.00004 0.00026 0.00034 0.00009 0.00009 -0.00003 -0.00027 0.00031 0.00013 -0.00020 -0.00181 -0.00198 -0.00209 -0.00152 -0.00170 -0.00181 -0.00048 -0.00062 -0.00050 -0.00078 -0.00093 -0.00081 -0.00047 -0.00084 -0.00017 -0.00054 -0.00386 -0.00368 -0.00353 -0.00202 -0.00184 -0.00169 -0.00326 -0.00320 -0.00301 -0.00099 -0.00094 -0.00074 -0.00026 -0.00015 -0.00036 -0.00001 0.00009 -0.00011 -0.00008 0.00003 -0.00018 0.00096 0.00098 0.00106 0.00081 0.00083 0.00091 0.00114 0.00115 0.00124 0.00024 0.00013 0.00016 0.00042 0.00030 0.00034 0.00017 0.00006 0.00009 0.00029 -0.00021 0.00025 0.00027 -0.00024 0.00022 0.00032 -0.00019 0.00027 -0.00033 -0.00080 -0.00037 -0.00027 -0.00074 -0.00031 -0.00035 -0.00082 -0.00039 0.00099 0.00141 0.00093 0.00136 0.00178 0.00130 0.00007 0.00018 -0.00008 -0.00019 0.00014 0.00002 0.00002 0.00015 0.00003 0.00002 -0.00008 -0.00002 -0.00010 0.00008 -0.00005 -0.00006 0.00007 -0.00003 0.00001 -0.00015 -0.00002 -0.00003 -0.00017 -0.00004 -0.00004 -0.00003 -0.00014 -0.00013 -0.00002 -0.00013 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00015 -0.00016 -0.00002 -0.00018 -0.00020 -0.00011 -0.00008 -0.00014 0.00001 0.00008 0.00025 0.00001 -0.00018 -0.00009 0.00017 0.00008 0.00000 0.00008 0.00000 -0.00009 0.00004 0.00002 -0.00005 0.00008 0.00010 0.00010 -0.00007 -0.00023 0.00001 0.00001 0.00005 0.00004 0.00006 -0.00018 0.00002 0.00001 0.00017 -0.00015 0.00004 -0.00015 0.00008 0.00001 -0.00016 0.00015 -0.00005 0.00016 -0.00014 0.00003 -0.00008 0.00009 -0.00003 0.00010 -0.00003 -0.00001 -0.00005 0.00001 -0.00094 -0.00083 -0.00101 -0.00094 -0.00083 -0.00101 0.00064 0.00074 0.00063 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0.00005 0.00191 0.00237 0.00195 0.00205 0.00251 0.00209 2.40630 2.80161 2.79174 2.63057 2.79101 1.93734 1.93551 2.78778 1.93692 1.93528 2.92172 2.08644 2.09283 2.91792 2.09785 2.09111 2.92507 2.09472 2.08723 2.91500 2.10118 2.09146 2.91551 2.09631 2.08983 2.09202 2.11546 2.89330 2.09363 2.11633 2.07867 2.08744 2.09059 2.05032 2.06288 2.16998 1.98727 2.00178 1.95401 1.98911 2.00191 1.95510 1.97013 1.88322 1.88939 1.90475 1.92333 1.89110 1.95339 1.91415 1.88820 1.91654 1.91887 1.87066 1.97842 1.88554 1.91333 1.90610 1.91911 1.85710 1.96801 1.91220 1.92633 1.90412 1.88830 1.86165 1.96187 1.90465 1.92470 1.91450 1.89291 1.86258 1.93328 1.88445 1.98822 1.89809 1.89579 1.86092 2.11640 2.11293 2.05382 1.92744 1.88270 1.98986 1.90266 1.89829 1.86019 1.87305 1.96791 1.94188 1.90284 1.89019 1.88635 -1.60545 2.57155 0.52845 1.54045 -0.56574 -2.60883 -1.47098 0.64377 2.66062 1.66602 -2.50242 -0.48556 -0.00909 -3.14147 3.13713 0.00475 -1.07535 3.13129 1.06797 2.92498 0.84843 -1.21489 -1.04303 -3.12069 1.10029 2.95372 0.87606 -1.18615 3.10725 0.97570 -1.05922 -1.08207 3.06956 1.03464 0.99251 -1.13904 3.10923 3.11832 -1.04065 1.00428 -1.03469 1.08953 3.13446 1.01941 -3.13956 -1.09463 3.10381 -1.05139 0.98923 1.00067 3.12865 -1.11391 -1.03097 1.09701 3.13764 3.13168 -1.08321 0.93561 1.00290 3.07120 -1.19317 -1.01597 1.05233 3.07115 -3.11627 -1.05077 0.97102 1.04454 3.11004 -1.15136 -0.98357 1.08192 3.10371 0.16540 2.26100 -1.89951 -2.98539 -0.88979 1.23289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000025 0.008153 0.002133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.127862e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 11 5 7 11 10 31 32 12 33 34 6 14 15 8 16 17 9 18 19 10 20 21 12 22 23 24 25 13 26 27 28 29 30 1.2732 1.4824 1.4774 1.3921 1.4766 1.0251 1.0241 1.4749 1.0249 1.024 1.5461 1.1041 1.1075 1.5441 1.1102 1.1066 1.5478 1.1085 1.1045 1.5425 1.1119 1.1068 1.5429 1.1093 1.1059 1.1071 1.1195 1.5311 1.1079 1.12 1.1 1.1046 1.1063 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 7 10 10 31 12 12 33 2 2 2 6 6 14 5 5 5 8 8 16 2 2 2 9 9 18 6 6 6 10 10 20 7 7 7 12 12 22 3 3 3 8 8 24 1 1 2 4 4 4 9 9 26 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 11 11 31 32 32 33 34 34 6 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 2 13 13 9 26 27 26 27 27 28 29 30 29 30 30 117.4637 118.2039 124.332 113.9027 114.746 111.9809 114.0165 114.7632 112.051 112.8861 107.8956 108.2633 109.1306 110.2065 108.3359 111.9298 109.6855 108.1954 109.7981 109.9362 107.1677 113.3582 108.0374 109.6337 109.21 109.9492 106.398 112.7542 109.554 110.3597 109.1015 108.212 106.6636 112.4034 109.1263 110.2807 109.6954 108.4605 106.7125 110.7778 107.9841 113.9308 108.7423 108.6062 106.6098 121.2547 121.0698 117.6733 110.449 107.8851 114.0207 108.9978 108.7496 106.571 107.3142 112.749 111.2787 109.0074 108.2957 108.0904 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 31 31 31 32 32 32 33 33 33 34 34 34 2 2 2 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 6 14 15 6 14 15 9 18 19 9 18 19 1 13 1 13 8 24 25 8 24 25 9 26 27 9 26 27 8 16 17 8 16 17 8 16 17 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 28 29 30 28 29 -91.8279 147.5002 30.4559 88.4024 -32.2694 -149.3138 -84.2902 36.8788 152.435 95.464 -143.367 -27.8107 -0.5302 -179.9943 179.7172 0.2532 -61.3293 179.6922 61.4722 167.7446 48.7661 -69.4539 -59.5345 -178.5728 63.2683 169.3048 50.2665 -67.8923 178.0368 55.9077 -60.6813 -61.9985 175.8724 59.2834 56.8494 -65.2797 178.1313 178.6097 -59.685 57.4691 -59.3256 62.3797 179.5338 58.338 -179.9567 -62.8026 177.8366 -60.2394 56.6737 57.3295 179.2536 -63.8334 -59.0622 62.8618 179.7749 179.4216 -62.0587 53.5826 57.4607 175.9804 -68.3783 -58.2231 60.2966 175.9379 -178.5444 -60.1838 55.6272 59.8554 178.216 -65.973 -56.3446 62.016 177.827 9.3676 129.41 -108.9453 -171.1673 -51.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11579999999998 AuxInfo=1/0/N:13,8,6,9,10,12,5,7,11,3,4,2,1/CRV:9.3,13.1/rA:34O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s7;s3s8;s1s2;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325836 0.000000 6.850023 6.266750 0.000000 6.777898 4.943385 10.014025 0.000000 2.852935 1.437219 5.019422 5.637180 0.000000 3.524577 2.465358 3.846376 6.763585 1.526035 0.000000 3.657949 1.469353 6.991508 3.816279 2.465634 3.293572 0.000000 4.645575 3.823955 2.476927 7.748812 2.542637 1.533807 4.628763 0.000000 4.444175 2.492053 7.983460 2.451602 3.297027 4.462145 1.525969 5.593436 0.000000 5.672322 5.019669 1.457925 9.001382 3.912709 2.555356 5.737982 1.530238 6.864064 0.000000 1.233861 1.405458 7.030226 5.692848 2.485983 3.326317 2.514286 4.673653 3.353482 5.760208 0.000000 5.860881 3.849829 8.962098 1.458692 4.634266 5.595833 2.538693 6.698804 1.529622 7.853312 4.698272 0.000000 2.369079 2.489657 8.399495 5.497778 3.837251 4.622738 2.878226 6.063383 3.508126 7.065748 1.508248 4.551597 0.000000 2.518303 2.065130 5.126792 6.237946 1.096709 2.146298 3.331183 2.763697 3.940994 4.176367 2.598825 5.391931 4.069219 0.000000 3.813429 2.077684 5.163168 5.089058 1.096161 2.171604 2.555334 2.786032 2.998200 4.227577 3.320657 4.214602 4.523300 1.759296 0.000000 4.205855 2.723115 4.139620 6.509357 2.160668 1.096835 3.066255 2.160178 4.347356 2.796591 3.740301 5.234751 4.799184 3.058004 2.533179 0.000000 3.075446 2.706665 4.127267 7.420677 2.155983 1.097316 3.730838 2.160872 5.026099 2.765748 3.110674 6.206441 4.367228 2.489098 3.072513 1.756704 0.000000 4.373776 2.092865 6.399099 4.133390 2.541934 2.986875 1.096788 4.191713 2.164166 5.179033 3.340697 2.788882 3.857056 3.587607 2.424012 2.466010 3.616612 0.000000 3.874239 2.108245 7.659138 4.099953 3.327585 3.922251 1.093750 5.371637 2.156538 6.318651 2.662927 2.753764 2.496578 4.152038 3.595471 3.571941 4.130371 1.748967 0.000000 5.310328 4.115070 2.713438 7.366923 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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0.81419 0.72928 0.58307 0.88097 0.90631 0.89347 0.10307 0.12335 0.14210 1.17429 0.81427 0.73287 0.60767 0.83293 0.92566 0.88773 0.07866 0.24155 0.14843 1.17451 0.81421 0.79207 0.21186 0.86838 0.84431 0.78761 0.09013 0.07741 0.14270 1.17428 0.81429 0.73207 0.60727 0.85947 0.91865 0.87131 0.12448 0.20726 0.11927 1.17415 0.81423 0.72814 0.70495 0.89496 0.94242 0.92122 0.17076 0.25683 0.19896 0.51332 0.23064 0.52021 0.26938 0.51960 0.29572 0.51592 0.24895 0.51947 0.25661 0.52174 0.25500 0.51922 0.30166 0.51484 0.25901 0.51886 0.28086 0.51455 0.25719 0.52102 0.25520 0.52467 0.29161 0.52104 0.26169 0.52402 0.28855 0.50822 0.22195 0.51470 0.25566 0.51150 0.25703 0.51131 0.24219 0.51203 0.22670 0.51069 0.23894 0.51187 0.22466 2.9566 -3.6630 -4.0378 6.2018 -70.3919 -90.6315 -84.1261 9.7983 2.5518 0.7594 11.3246 -8.9150 -2.4096 9.7983 2.5518 0.7594 91.7071 -20.0053 4.0139 -16.1239 -26.5038 -67.0827 -2.2878 9.3136 -24.7189 11.7998 -3959.3491 -1378.0382 -263.3089 60.1849 266.7255 87.8810 3.2334 -6.0506 10.5612 -819.8121 -825.7056 -277.9582 114.4059 -56.1292 13.6288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,8,6,9,10,12,5,7,11,3,4,2,1/CRV:9.3,13.1/rA:34O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s7;s3s8;s1s2;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323462 0.000000 6.760415 6.342413 0.000000 6.956879 5.006183 9.935919 0.000000 2.761997 1.482435 5.045811 5.657614 0.000000 3.406110 2.524002 3.867765 6.802877 1.546059 0.000000 3.695631 1.477381 7.087302 3.863114 2.529897 3.392905 0.000000 4.539799 3.887568 2.485100 7.710291 2.560809 1.544112 4.714499 0.000000 4.549589 2.528198 7.999556 2.479048 3.328171 4.523152 1.547847 5.615305 0.000000 5.575631 5.093659 1.476583 8.979059 3.943057 2.570255 5.840531 1.542540 6.906168 0.000000 1.273231 1.392138 7.049635 5.861158 2.467056 3.309545 2.537839 4.674222 3.453191 5.772250 0.000000 5.992211 3.892047 8.956874 1.474860 4.669767 5.659412 2.568394 6.709616 1.542873 7.883069 4.818655 0.000000 2.444937 2.502473 8.458198 5.802065 3.866540 4.653898 2.939623 6.105563 3.691341 7.117076 1.531143 4.779427 0.000000 2.396675 2.103008 5.184254 6.250833 1.104129 2.174460 3.378025 2.812478 3.959609 4.234436 2.564746 5.418575 4.062754 0.000000 3.755695 2.110238 5.165157 5.043467 1.107471 2.190800 2.598460 2.789280 2.987429 4.240801 3.319297 4.198374 4.573704 1.793026 0.000000 4.092335 2.755028 4.174308 6.555884 2.186109 1.110151 3.158097 2.185849 4.411292 2.816473 3.706451 5.301964 4.817848 3.092375 2.562396 0.000000 2.923139 2.766937 4.176119 7.508335 2.164095 1.106592 3.844385 2.184964 5.112687 2.809401 3.083434 6.310541 4.381641 2.480133 3.088847 1.783873 0.000000 4.374312 2.103695 6.501863 4.143440 2.625754 3.091728 1.108479 4.291186 2.180283 5.281335 3.341730 2.787722 3.892822 3.667166 2.500797 2.559802 3.728525 0.000000 3.937717 2.121122 7.825067 4.178191 3.413270 4.070905 1.104506 5.511183 2.186859 6.489658 2.687811 2.811337 2.529394 4.207832 3.657340 3.720071 4.303171 1.771984 0.000000 5.222076 4.171700 2.712079 7.269169 2.802874 2.184003 4.744563 1.111897 5.420527 2.176760 5.184293 6.382174 6.580584 3.176236 2.572630 2.535471 3.101683 4.198354 5.654587 0.000000 4.380317 4.191219 2.702138 8.145421 2.795715 2.190531 5.236505 1.106786 6.013983 2.161379 4.772233 7.249532 6.281859 2.594660 3.103538 3.106331 2.547954 5.005551 6.065061 1.779624 0.000000 4.342428 2.786066 8.699062 2.732324 3.772461 5.105123 2.179822 6.247491 1.109322 7.589734 3.287399 2.182819 3.268840 4.160800 3.616154 5.148562 5.537443 3.093309 2.533651 6.161004 6.499537 0.000000 4.740764 2.775719 7.528801 2.683926 3.075993 4.365401 2.192165 5.200866 1.105925 6.586222 3.842493 2.164286 4.414477 3.606896 2.435397 4.388815 5.105258 2.546628 3.104038 4.855797 5.518944 1.777431 0.000000 5.306625 5.246819 2.101261 9.556553 4.237142 2.820485 6.152979 2.168506 7.336919 1.107062 5.671321 8.401111 6.976833 4.395747 4.777823 3.186884 2.607259 5.721238 6.684908 3.085074 2.479587 7.914838 7.119834 0.000000 5.966728 5.173423 2.185123 8.792432 4.210371 2.755791 5.675768 2.175959 6.817901 1.119540 5.957957 7.619826 7.169593 4.749205 4.440294 2.538294 3.071326 4.962217 6.232920 2.555786 3.082117 7.598653 6.598888 1.785365 0.000000 6.428871 4.167608 8.484565 2.099126 4.708453 5.475762 2.805672 6.403133 2.172748 7.466829 5.287286 1.107913 5.429389 5.585324 4.117303 4.967319 6.236572 2.567614 3.157582 5.966559 7.064461 3.092232 2.499167 8.081856 7.098153 0.000000 6.139860 4.164966 9.527665 2.185026 5.188555 6.067149 2.770004 7.271085 2.178452 8.349146 4.891440 1.119973 4.532181 5.966041 4.913072 5.623328 6.577478 3.074503 2.551109 7.065239 7.854804 2.548936 3.086245 8.772331 8.011334 1.785943 0.000000 2.521996 3.384815 9.026527 6.698266 4.598245 5.351147 4.010935 6.737145 4.664662 7.712740 2.134695 5.780571 1.100004 4.572641 5.389318 5.645502 4.917197 4.963961 3.624629 7.308821 6.776139 4.096455 5.321720 7.447800 7.860514 6.487818 5.518496 0.000000 3.236967 2.786838 9.066663 4.947402 4.207528 5.218023 2.806494 6.636633 3.115234 7.763603 2.207411 4.075501 1.104625 4.449536 4.685024 5.319900 5.143973 3.871617 2.384186 6.954096 6.833481 2.480917 3.937383 7.748525 7.785497 4.882468 3.797811 1.794906 0.000000 3.112640 2.896045 8.538223 6.099391 4.272634 4.764757 3.053338 6.289923 4.063914 7.123408 2.190348 4.917999 1.106261 4.667885 4.991516 4.710897 4.434086 3.820684 2.328149 6.794894 6.619355 3.845855 4.904048 6.951360 7.024139 5.447569 4.486354 1.788250 1.789669 0.000000 7.255980 6.566746 1.025114 9.684909 5.224503 4.195839 7.164708 2.758772 7.936921 2.111346 7.429278 8.792502 8.837927 5.435979 5.123852 4.400964 4.727575 6.501177 7.975124 2.552620 3.067726 8.705854 7.376603 2.991720 2.552149 8.241335 9.441335 9.484239 9.343674 8.941504 0.000000 7.478539 7.181213 1.024145 10.875130 5.947366 4.668082 7.928944 3.403158 8.918465 2.120189 7.816009 9.850751 9.188035 6.083709 6.133650 4.899507 4.826641 7.319749 8.598965 3.708283 3.600099 9.620772 8.495345 2.394201 2.609783 9.352985 10.371928 9.719501 9.857946 9.199925 1.698722 0.000000 6.898214 5.190924 10.505957 1.024867 5.958834 7.226689 4.192889 8.191618 2.739303 9.523110 5.839146 2.110913 5.635137 6.417637 5.447125 7.088840 7.842583 4.699815 4.421367 7.829784 8.526054 2.560987 3.018946 10.028146 9.413870 2.990718 2.563958 6.417239 4.672467 6.042961 10.311007 11.458352 0.000000 7.922172 5.903129 10.576939 1.024005 6.526802 7.576892 4.663957 8.444927 3.400534 9.649181 6.797097 2.118727 6.682173 7.179628 5.863540 7.230262 8.318824 4.796286 4.896898 7.937007 8.946079 3.722999 3.595620 10.276775 9.382033 2.399713 2.600625 7.595824 5.821644 6.883337 10.265958 11.499312 1.699102 0.000000 0.8958639 0.3008728 0.2374876 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6512 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.86D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -593.837389717306 -593.829459429868 0.007930287439 -594.090503307188 -0.261043877320 -593.876589304014 0.213914003173 -594.187965672302 -0.311376368287 -594.222676683526 -0.034711011224 -594.223729154220 -0.001052470694 -594.223822964860 -0.000093810640 -594.223843750374 -0.000020785514 -594.223942960777 -0.000099210402 -594.223943047201 -0.000000086424 -594.223943142256 -0.000000095056 -594.223943190677 -0.000000048421 -594.223943211702 -0.000000021025 -594.223943211829 -0.000000000126 -594.223943211841 -0.000000000013 -594.223943212 16 5.920272660044e+02 -3.034990236621e+03 1.023432730455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16321978e+00 -1.44112366e+00 -1.58858511e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038313556 0.025428489 0.026311711 0.021742981 0.013190132 -0.011838691 -0.010887382 -0.003254931 0.008067729 0.008131458 -0.007713582 0.007518955 -0.014359802 0.004896128 0.011924017 -0.008290620 -0.002317459 -0.002277655 0.000670278 0.005522307 -0.001612161 0.000354804 0.003492609 -0.001968736 -0.000457806 -0.006710267 -0.000373374 0.007773360 0.002911057 -0.001179492 0.018604118 -0.029276300 -0.013088766 -0.005342943 0.004349609 0.001933456 0.005691501 0.002015216 -0.003034985 -0.002129488 0.004080359 0.004887546 0.001653172 -0.007243161 0.001650805 0.002772249 -0.004671363 -0.007246699 0.000260064 0.006513151 -0.000551287 -0.003554863 -0.005666115 -0.001668033 0.003059532 0.003014546 -0.006127409 0.000699069 -0.008711424 0.003317656 -0.003576128 0.002794821 0.004983778 0.004046389 0.006404432 0.001891260 -0.000795039 -0.004459390 0.004389563 -0.000641727 0.007041471 -0.001107376 0.011069529 -0.001979794 -0.013981241 -0.004256618 -0.005554912 -0.002177654 -0.002391612 0.008926127 -0.015284275 -0.002914443 0.003035644 0.001769980 0.008533645 -0.004942751 -0.001612638 0.003841299 -0.001537522 -0.008471770 0.002304174 -0.009038488 0.008825604 -0.012429883 0.003515976 -0.002581510 0.003177277 0.007995266 0.009278292 0.005957013 -0.012049878 -0.000566599 0.038313556 0.008998075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.238283078564 -594.238306101399 -0.000023022836 -594.238306095200 0.000000006200 -594.238306253899 -0.000000158700 -594.238306270937 -0.000000017038 -594.238306281938 -0.000000011001 -594.238306282147 -0.000000000210 -594.238306282167 -0.000000000020 -594.238306282180 -0.000000000013 -594.238306282 9 5.912016489278e+02 -3.016215052179e+03 1.014738094787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.714641 -14.021084 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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|34 H 1S|2S 1.13251 0.85921 0.96998 0.86674 1.12148 1.21009 1.04632 0.33671 0.38157 0.36779 1.15921 0.83110 0.82129 0.68961 1.00708 0.95581 1.11174 0.18056 0.01928 0.32405 1.15930 0.83122 0.83154 0.76423 0.92258 1.00664 1.14767 0.16991 0.25845 0.47920 1.15929 0.83123 0.83103 0.76447 1.02525 0.98280 1.07103 0.30877 0.21443 0.38031 1.17432 0.81420 0.73288 0.64533 0.80961 0.92453 0.89874 0.04755 0.18449 0.15630 1.17430 0.81423 0.72540 0.61185 0.85714 0.92214 0.87904 0.05103 0.18425 0.13877 1.17431 0.81422 0.73059 0.65760 0.86723 0.88167 0.88699 0.10790 0.12149 0.14460 1.17431 0.81424 0.72587 0.60459 0.86159 0.90334 0.89055 0.03825 0.17610 0.14961 1.17431 0.81421 0.72867 0.59227 0.87519 0.89720 0.88472 0.11681 0.11708 0.13971 1.17436 0.81430 0.73105 0.61736 0.82872 0.90513 0.87951 0.08219 0.21126 0.15653 1.17457 0.81423 0.79172 0.23610 0.85676 0.84055 0.77634 0.07736 0.07066 0.14620 1.17435 0.81434 0.73022 0.61428 0.85384 0.90276 0.86017 0.12599 0.17202 0.12447 1.17420 0.81427 0.72554 0.71804 0.88639 0.93329 0.91421 0.17157 0.25381 0.20500 0.50860 0.23499 0.51578 0.28494 0.51373 0.30690 0.51154 0.25451 0.51431 0.27312 0.51672 0.26022 0.51356 0.31137 0.51113 0.26230 0.51313 0.29150 0.51107 0.26406 0.51614 0.26938 0.51477 0.30831 0.51590 0.27914 0.51418 0.30925 0.50579 0.22796 0.50899 0.26312 0.50592 0.26133 0.50323 0.23923 0.50346 0.22326 0.50235 0.23490 0.50305 0.22044 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 34 O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.292400 -0.099728 -0.570742 -0.568604 -0.387935 -0.358143 -0.386603 -0.338454 -0.340175 -0.400413 0.215519 -0.372438 -0.796329 0.256417 0.199274 0.179369 0.233951 0.212567 0.223066 0.175075 0.226569 0.195372 0.224872 0.214484 0.176922 0.204961 0.176567 0.266258 0.227893 0.232754 0.257531 0.273283 0.262747 0.276510 0.00000 1.14859658e+00 -1.50238014e+00 -1.33485680e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9194 -3.8187 -3.3929 5.8836 -65.3094 -88.7679 -84.3701 6.6922 2.9888 -0.8223 14.1730 -9.2855 -4.8876 6.6922 2.9888 -0.8223 46.4810 -28.3207 7.2423 1.7680 -34.3311 -38.5718 3.5362 9.9569 -19.7556 7.8529 -3640.3056 -1432.8937 -270.4157 -11.2320 264.0658 48.4151 10.2693 -1.1808 24.6820 -784.6743 -828.0605 -297.1266 59.0464 -44.2705 8.1280 0 -594.2383063 3.832E-9 5.724E-5 10.5373141,-6.9035107,-3.6338033,4.9754855,2.2221345,-0.6113368 C01 [X(C9H21N3O1)] 1.1485966 -1.5023801 -1.3348568 @ -0.000095208 0.000133849 0.000064114 0.000123998 0.000076662 -0.000096374 -0.000082720 -0.000026846 0.000143420 0.000011081 -0.000063098 0.000169319 -0.000099269 -0.000039395 0.000149013 -0.000034399 0.000004399 -0.000067114 -0.000027267 0.000012682 0.000020601 0.000040821 0.000015424 0.000039147 0.000021899 -0.000021364 0.000055999 0.000105857 0.000056413 -0.000133077 0.000111474 -0.000209554 -0.000131536 -0.000085792 0.000075383 -0.000136661 -0.000027814 0.000044313 0.000057009 0.000020880 0.000009979 -0.000036273 0.000002483 -0.000003521 -0.000038103 0.000012799 0.000005715 0.000018848 0.000012711 -0.000005228 0.000017350 -0.000001361 -0.000000582 0.000005778 -0.000001536 0.000009415 0.000010107 -0.000006951 0.000006054 0.000003209 -0.000022012 -0.000001506 -0.000021698 0.000002504 0.000004256 -0.000012775 0.000007362 0.000001211 -0.000018713 -0.000014276 -0.000006912 0.000002330 -0.000022768 -0.000006736 0.000047449 0.000011595 -0.000013815 0.000010359 0.000005812 -0.000022676 0.000039052 -0.000005514 -0.000012894 -0.000010940 -0.000000308 -0.000024439 -0.000026738 -0.000001697 -0.000021643 -0.000014812 0.000014872 -0.000020310 -0.000028183 -0.000002669 0.000020094 -0.000029938 0.000023134 0.000033964 -0.000016740 0.000002279 -0.000009292 -0.000033428 166.11579999999998 AuxInfo=1/0/N:13,8,6,9,10,12,5,7,11,3,4,2,1/CRV:9.3,13.1/rA:34O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s7;s3s8;s1s2;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000128317 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:13,8,6,9,10,12,5,7,11,3,4,2,1/CRV:9.3,13.1/rA:34O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s7;s3s8;s1s2;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30607.inp" -scrdir="/scratch/" chk=000128317-Freq.chk nprocshared=4 mem=3GB #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 000128317 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000217 0.000063 0.027296 0.011115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.852371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.0369879020 172 396 172 52 52 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 34 34 34 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 0 166.11579999999998 AuxInfo=1/0/N:13,8,6,9,10,12,5,7,11,3,4,2,1/CRV:9.3,13.1/rA:34O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s7;s3s8;s1s2;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323462 0.000000 6.760415 6.342412 0.000000 6.956880 5.006183 9.935919 0.000000 2.761997 1.482435 5.045811 5.657615 0.000000 3.406111 2.524002 3.867765 6.802877 1.546060 0.000000 3.695631 1.477381 7.087302 3.863115 2.529897 3.392906 0.000000 4.539798 3.887568 2.485101 7.710291 2.560809 1.544111 4.714499 0.000000 4.549590 2.528199 7.999556 2.479048 3.328171 4.523153 1.547848 5.615305 0.000000 5.575631 5.093659 1.476582 8.979059 3.943057 2.570255 5.840532 1.542541 6.906169 0.000000 1.273230 1.392137 7.049635 5.861159 2.467056 3.309545 2.537839 4.674221 3.453191 5.772249 0.000000 5.992212 3.892047 8.956873 1.474860 4.669767 5.659412 2.568394 6.709616 1.542873 7.883069 4.818656 0.000000 2.444936 2.502473 8.458198 5.802065 3.866540 4.653898 2.939623 6.105563 3.691342 7.117076 1.531144 4.779427 0.000000 2.396676 2.103008 5.184254 6.250833 1.104129 2.174460 3.378026 2.812477 3.959609 4.234436 2.564746 5.418575 4.062754 0.000000 3.755695 2.110238 5.165157 5.043467 1.107471 2.190800 2.598460 2.789279 2.987428 4.240801 3.319297 4.198374 4.573704 1.793026 0.000000 4.092336 2.755028 4.174308 6.555884 2.186110 1.110152 3.158098 2.185849 4.411292 2.816473 3.706451 5.301964 4.817848 3.092375 2.562396 0.000000 2.923139 2.766937 4.176118 7.508335 2.164094 1.106592 3.844385 2.184964 5.112687 2.809401 3.083433 6.310541 4.381641 2.480133 3.088847 1.783873 0.000000 4.374313 2.103695 6.501862 4.143441 2.625754 3.091728 1.108480 4.291185 2.180284 5.281335 3.341731 2.787722 3.892823 3.667167 2.500797 2.559802 3.728525 0.000000 3.937717 2.121122 7.825067 4.178191 3.413270 4.070905 1.104505 5.511183 2.186859 6.489659 2.687810 2.811337 2.529393 4.207833 3.657340 3.720071 4.303171 1.771985 0.000000 5.222077 4.171700 2.712079 7.269169 2.802875 2.184003 4.744564 1.111898 5.420527 2.176761 5.184293 6.382174 6.580584 3.176236 2.572631 2.535471 3.101683 4.198353 5.654587 0.000000 4.380317 4.191219 2.702138 8.145422 2.795715 2.190530 5.236505 1.106785 6.013983 2.161379 4.772233 7.249532 6.281859 2.594660 3.103538 3.106330 2.547954 5.005550 6.065061 1.779624 0.000000 4.342429 2.786066 8.699061 2.732324 3.772461 5.105123 2.179822 6.247490 1.109322 7.589734 3.287399 2.182819 3.268841 4.160800 3.616153 5.148562 5.537442 3.093309 2.533651 6.161004 6.499537 0.000000 4.740764 2.775718 7.528801 2.683926 3.075993 4.365401 2.192166 5.200865 1.105925 6.586222 3.842493 2.164286 4.414477 3.606896 2.435396 4.388815 5.105257 2.546628 3.104038 4.855797 5.518944 1.777431 0.000000 5.306626 5.246819 2.101261 9.556553 4.237142 2.820484 6.152979 2.168506 7.336919 1.107061 5.671321 8.401111 6.976833 4.395747 4.777823 3.186884 2.607260 5.721238 6.684909 3.085075 2.479586 7.914838 7.119833 0.000000 5.966728 5.173424 2.185124 8.792432 4.210372 2.755791 5.675768 2.175960 6.817901 1.119541 5.957956 7.619825 7.169593 4.749205 4.440294 2.538294 3.071326 4.962216 6.232920 2.555786 3.082117 7.598653 6.598888 1.785366 0.000000 6.428871 4.167609 8.484565 2.099125 4.708454 5.475763 2.805673 6.403134 2.172748 7.466829 5.287286 1.107913 5.429389 5.585324 4.117303 4.967319 6.236572 2.567614 3.157583 5.966559 7.064462 3.092232 2.499167 8.081856 7.098153 0.000000 6.139860 4.164965 9.527664 2.185025 5.188555 6.067149 2.770004 7.271085 2.178452 8.349146 4.891440 1.119972 4.532181 5.966041 4.913071 5.623328 6.577477 3.074503 2.551109 7.065239 7.854804 2.548936 3.086245 8.772331 8.011334 1.785942 0.000000 2.521995 3.384815 9.026526 6.698267 4.598244 5.351148 4.010935 6.737145 4.664663 7.712740 2.134695 5.780572 1.100004 4.572642 5.389318 5.645503 4.917197 4.963962 3.624629 7.308821 6.776139 4.096455 5.321720 7.447800 7.860514 6.487819 5.518496 0.000000 3.236967 2.786839 9.066663 4.947402 4.207528 5.218024 2.806494 6.636632 3.115235 7.763603 2.207411 4.075501 1.104625 4.449536 4.685024 5.319900 5.143973 3.871617 2.384186 6.954097 6.833481 2.480917 3.937383 7.748525 7.785497 4.882469 3.797811 1.794907 0.000000 3.112639 2.896045 8.538222 6.099391 4.272633 4.764757 3.053337 6.289922 4.063915 7.123408 2.190348 4.917999 1.106261 4.667885 4.991515 4.710897 4.434085 3.820684 2.328148 6.794894 6.619354 3.845855 4.904047 6.951360 7.024138 5.447569 4.486354 1.788250 1.789668 0.000000 7.255981 6.566747 1.025114 9.684910 5.224504 4.195839 7.164709 2.758773 7.936921 2.111347 7.429278 8.792502 8.837928 5.435979 5.123853 4.400965 4.727575 6.501177 7.975124 2.552620 3.067726 8.705854 7.376603 2.991720 2.552150 8.241336 9.441335 9.484239 9.343674 8.941504 0.000000 7.478540 7.181214 1.024146 10.875131 5.947366 4.668081 7.928945 3.403159 8.918465 2.120190 7.816009 9.850751 9.188035 6.083709 6.133650 4.899507 4.826641 7.319749 8.598966 3.708284 3.600099 9.620772 8.495346 2.394201 2.609784 9.352986 10.371928 9.719501 9.857947 9.199925 1.698722 0.000000 6.898213 5.190923 10.505956 1.024867 5.958833 7.226689 4.192888 8.191617 2.739302 9.523110 5.839146 2.110913 5.635137 6.417637 5.447124 7.088840 7.842582 4.699815 4.421366 7.829784 8.526053 2.560986 3.018946 10.028145 9.413869 2.990717 2.563957 6.417239 4.672467 6.042961 10.311007 11.458352 0.000000 7.922172 5.903128 10.576938 1.024004 6.526802 7.576892 4.663957 8.444926 3.400534 9.649181 6.797097 2.118726 6.682174 7.179628 5.863540 7.230262 8.318824 4.796285 4.896898 7.937007 8.946078 3.722999 3.595620 10.276774 9.382032 2.399712 2.600625 7.595825 5.821644 6.883337 10.265958 11.499312 1.699103 0.000000 C9H21N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:13,8,6,9,10,12,5,7,11,3,4,2,1/CRV:9.3,13.1/rA:34O1NNNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s7;s3s8;s1s2;s4s9;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8958638 0.3008728 0.2374876 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= 7260 NPrTT= 35847 LenC2= 6512 LenP2D= 21167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.86D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 168 168 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -593.865139624825 -593.810385985611 0.054753639214 -594.088532067115 -0.278146081504 -593.926551453956 0.161980613159 -594.206675414835 -0.280123960879 -594.237075194214 -0.030399779379 -594.237919403921 -0.000844209707 -594.238098932080 -0.000179528160 -594.238135864633 -0.000036932553 -594.238286934790 -0.000151070157 -594.238286276870 0.000000657920 -594.238287183496 -0.000000906627 -594.238287210917 -0.000000027421 -594.238287222436 -0.000000011518 -594.238287222765 -0.000000000329 -594.238287222786 -0.000000000021 -594.238287222793 -0.000000000007 -594.238287223 17 5.912017285991e+02 -3.016215124724e+03 1.014738121000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283522. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.45D+02 6.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 2.70D+01 1.22D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 4.56D-02 1.99D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 6.88D-06 2.23D-04. 41 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 2.55D-10 1.30D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 7.76D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.660 1.720 128.422 -3.593 -0.559 98.188 189.390 13.941 215.045 -12.539 -11.240 166.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1423.900S Mon Jul 3 00:36:37 2017 -18.71464 -14.02109 -13.97656 -13.96429 -9.98583 -9.93936 -9.92903 -9.92109 -9.91290 -9.89981 -9.89506 -9.88736 -9.88442 -0.92914 -0.84416 -0.80274 -0.78953 -0.71343 -0.69531 -0.66846 -0.62880 -0.60752 -0.56167 -0.54306 -0.51781 -0.48103 -0.45020 -0.44314 -0.43672 -0.42914 -0.41351 -0.40592 -0.39963 -0.38737 -0.38326 -0.36275 -0.35742 -0.34975 -0.34441 -0.33318 -0.32502 -0.31865 -0.30525 -0.30282 -0.29932 -0.29497 -0.28604 -0.27558 -0.19426 -0.18592 -0.17782 -0.16631 -0.00960 0.05585 0.06690 0.07125 0.08424 0.08768 0.09582 0.10134 0.10477 0.11991 0.12756 0.13016 0.13487 0.13890 0.14583 0.15679 0.16518 0.16901 0.17016 0.17593 0.17878 0.18395 0.19095 0.19819 0.19838 0.21042 0.21577 0.21980 0.22692 0.23263 0.24012 0.24529 0.25624 0.26736 0.27956 0.28936 0.29972 0.30218 0.31053 0.31286 0.32909 0.33054 0.34668 0.35757 0.37012 0.37550 0.38793 0.40006 0.40957 0.41973 0.43076 0.44162 0.45296 0.46472 0.47431 0.48943 0.49117 0.50252 0.51170 0.52247 0.53864 0.57242 0.59997 0.61019 0.63222 0.68403 0.69776 0.72086 0.75482 0.76360 0.79792 0.84752 0.86052 0.86428 0.87149 0.88046 0.92706 0.93589 0.94228 0.95079 0.96222 0.97051 0.98267 0.98692 0.99206 1.01227 1.03503 1.04982 1.06311 1.09559 1.09927 1.11874 1.14588 1.14822 1.16470 1.18193 1.19933 1.20946 1.24088 1.24619 1.28980 1.32857 1.40056 1.43304 1.50810 1.53676 1.70307 22.41588 22.48641 22.51024 22.58004 22.60072 22.62492 22.64682 22.66459 22.68755 31.46116 31.47396 31.50924 41.57425 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 34 O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.292393 -0.099676 -0.570740 -0.568597 -0.387915 -0.358102 -0.386705 -0.338476 -0.340102 -0.400406 0.215458 -0.372428 -0.796320 0.256415 0.199259 0.179355 0.233947 0.212590 0.223082 0.175077 0.226573 0.195365 0.224857 0.214485 0.176923 0.204956 0.176554 0.266259 0.227889 0.232754 0.257527 0.273280 0.262744 0.276510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.292393 -0.099676 -0.039932 -0.029344 0.067759 0.055200 0.048967 0.063175 0.080120 -0.008998 0.215458 0.009083 -0.069419 0.00000 -1.14875066e+00 -1.45689157e+00 1.38428358e+00 1.42659798e+02 1.71956453e+00 1.28421685e+02 -3.59290165e+00 -5.59018556e-01 9.81878536e+01 -15.5564 -5.8957 -0.0006 -0.0004 -0.0002 5.7813 24.0109 42.6948 54.5857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6150 42.4202 54.4792 60.8534 68.4567 84.0020 94.4078 122.9082 135.9910 143.7691 147.9791 190.9152 228.0254 241.0533 250.0533 284.5246 347.1107 377.9276 386.6375 441.4776 459.8084 516.5861 572.7154 586.0861 589.3152 624.4114 742.9249 749.7645 760.1664 790.7609 854.7411 906.0983 940.1794 965.5475 976.4030 1017.8877 1023.6656 1028.9635 1036.4686 1060.4200 1076.1230 1092.8171 1106.9996 1114.8235 1125.1506 1179.7761 1207.8824 1222.1084 1233.2907 1263.2522 1275.9503 1283.5665 1288.5993 1290.6311 1297.1239 1310.5368 1339.6846 1355.4012 1369.6125 1373.6620 1388.9212 1389.9748 1416.0723 1442.7742 1453.4529 1466.2452 1467.4758 1475.5479 1477.4981 1485.1414 1492.6798 1494.4494 1592.7394 1638.3072 1639.8061 2853.6793 2856.2650 2955.4375 2968.3225 2976.4834 2985.9521 2987.1026 2994.6509 3005.2886 3013.4689 3029.0271 3041.2510 3049.5951 3065.6166 3073.2997 3074.8137 3127.2812 3456.2021 3459.2696 3584.4597 3587.2835 4.4734 2.9881 1.8550 3.6452 2.1457 3.9572 2.4707 2.0949 1.7972 1.9513 1.6401 2.4636 1.2692 1.2580 2.7381 2.8084 3.1932 3.9371 2.3673 3.1755 2.9164 3.1378 3.2413 1.3373 1.2914 3.7710 1.3338 2.1721 1.1223 1.2144 1.2584 1.3454 2.5044 1.8262 1.8265 2.3354 3.0256 1.6656 2.6095 2.5910 2.1647 2.5750 2.5151 2.1577 1.6306 1.9528 1.9117 1.4222 1.6305 1.4132 1.3626 1.0728 1.1290 1.1527 1.3013 1.2713 1.3477 1.3586 1.3571 1.2394 1.4521 1.4350 2.4353 1.1369 1.0697 1.0713 1.1060 1.0578 1.0934 1.1183 1.0908 1.1031 5.7154 1.0948 1.0942 1.0716 1.0719 1.0653 1.0635 1.0646 1.0457 1.0577 1.0637 1.0834 1.0848 1.0926 1.0963 1.0997 1.1015 1.0980 1.1030 1.0980 1.0448 1.0449 1.0976 1.0979 0.0015 0.0032 0.0032 0.0080 0.0059 0.0165 0.0130 0.0186 0.0196 0.0238 0.0212 0.0529 0.0389 0.0431 0.1009 0.1340 0.2267 0.3313 0.2085 0.3647 0.3633 0.4934 0.6264 0.2706 0.2643 0.8663 0.4337 0.7194 0.3821 0.4474 0.5417 0.6508 1.3043 1.0031 1.0259 1.4256 1.8680 1.0390 1.6516 1.7166 1.4769 1.8119 1.8159 1.5800 1.2162 1.6014 1.6433 1.2515 1.4611 1.3287 1.3071 1.0414 1.1045 1.1313 1.2901 1.2865 1.4251 1.4705 1.4999 1.3779 1.6504 1.6334 2.8772 1.3944 1.3314 1.3570 1.4033 1.3570 1.4063 1.4533 1.4319 1.4515 8.5425 1.7313 1.7335 5.1414 5.1521 5.4822 5.5207 5.5572 5.4931 5.5605 5.6203 5.7649 5.8040 5.9061 5.9744 6.0258 6.0990 6.1102 6.1444 6.3267 7.3531 7.3672 8.3092 8.3240 0.6031 3.5112 3.5434 0.2641 4.0826 1.9072 2.8954 0.9332 1.4374 1.4906 0.8957 2.7715 72.5577 29.8409 11.6084 9.1335 3.4810 3.7743 3.2278 23.4700 29.6509 9.0227 13.5800 189.3243 237.2940 20.0105 9.5654 3.4911 8.1146 0.9317 3.4663 1.1283 1.6363 4.2851 9.0011 6.7809 4.0236 4.0198 4.6058 3.4361 13.4977 3.5690 8.7274 16.4823 41.8433 19.3269 3.6410 33.4036 10.7000 23.5120 17.3239 2.3871 0.8119 14.1801 13.3317 18.1525 0.1678 17.0896 9.3638 21.2574 18.9651 21.8524 110.9839 37.8064 17.8373 0.2744 4.3926 19.4925 15.6237 4.9521 6.4480 3.9888 261.4132 40.8691 41.2903 110.5979 123.7248 28.7295 27.4530 0.6762 13.6218 48.3572 26.7685 51.1557 33.3576 6.5227 4.2820 50.5464 63.9433 24.1952 34.0242 11.2735 1.6947 0.9501 0.1828 0.4344 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.14 0.01 0.00 -0.11 0.02 0.12 0.21 -0.03 -0.20 0.16 -0.02 0.00 -0.14 0.04 0.02 -0.04 0.01 -0.04 -0.07 0.01 0.05 0.01 0.01 -0.07 -0.01 -0.01 0.08 0.15 -0.02 0.05 -0.10 0.01 -0.15 0.07 -0.02 0.06 -0.06 -0.01 -0.03 -0.21 -0.02 0.01 -0.17 0.13 0.07 -0.01 0.04 -0.03 -0.01 -0.04 -0.08 -0.10 0.00 -0.02 -0.06 0.01 0.12 -0.02 0.08 -0.01 -0.02 -0.02 0.00 0.03 -0.02 -0.09 -0.05 0.01 0.00 0.18 -0.08 0.15 0.17 0.01 -0.23 0.02 -0.01 -0.11 0.11 -0.02 0.10 -0.06 -0.02 0.05 -0.03 -0.02 0.05 -0.05 -0.01 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