Gaussian 09 GINC-KIMIK2022 CBGUSER 000100043 EM64L-G09RevD.01 26-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 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,7,5,6,8,12,13,9,10,11,4,14,15,3,1,2/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:36OONCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s8;s9s10;s10;s11;s1s12;s2s13s14;s1;s2;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7864.inp" -scrdir="/scratch/" chk=000100043.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 000100043 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 16 16 16 17 17 17 14 16 15 17 4 6 9 5 8 18 7 19 20 7 21 22 25 26 10 23 24 11 27 28 11 12 13 14 29 15 30 15 31 32 33 34 35 36 1.3625 1.426 1.3624 1.4263 1.4655 1.4596 1.4622 1.5211 1.5272 1.1004 1.5297 1.0947 1.0968 1.5273 1.0943 1.0973 1.0958 1.0951 1.5133 1.0976 1.0966 1.516 1.0978 1.0966 1.4112 1.4008 1.4013 1.3948 1.0877 1.3947 1.0875 1.3934 1.0946 1.0933 1.0946 1.0946 1.0933 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 15 4 4 6 3 3 3 5 5 8 4 4 4 7 7 19 3 3 3 7 7 21 5 5 5 6 6 25 4 4 4 10 10 23 3 3 3 11 11 27 8 8 11 9 9 10 10 10 14 11 11 15 1 1 12 2 2 13 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 6 9 9 5 8 18 8 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 25 26 25 26 26 10 23 24 23 24 24 11 27 28 27 28 28 11 12 12 10 13 13 14 29 29 15 30 30 12 15 15 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 117.0214 117.0238 105.3233 110.985 114.1997 101.828 109.7883 110.5681 114.9512 109.3612 110.0706 104.1594 111.9115 111.8122 111.6748 109.5226 107.7738 103.2311 112.0158 111.8891 111.6781 109.4902 108.485 105.6575 109.9686 111.247 111.2068 110.8695 107.9182 111.3538 110.7115 109.1468 107.8209 109.9601 107.7757 111.9809 111.2004 108.6107 107.8349 109.0008 108.1208 120.6258 119.74 119.5755 120.7779 119.667 119.492 120.3362 119.9219 119.7419 120.3568 119.9144 119.7288 119.3866 120.5073 120.106 119.384 120.5028 120.1132 110.5003 108.2605 110.6273 108.656 110.0897 108.6433 110.5037 108.258 110.6185 108.6577 110.0934 108.6457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 16 16 14 14 14 17 17 15 15 15 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 8 8 8 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 3 3 27 27 28 28 8 8 12 12 8 8 11 11 9 9 10 10 10 10 29 29 11 11 30 30 1 1 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 15 15 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 12 15 31 32 33 13 14 34 35 36 5 8 18 5 8 18 7 21 22 7 21 22 11 27 28 11 27 28 7 19 20 7 19 20 7 19 20 10 23 24 10 23 24 10 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 14 29 14 29 15 30 15 30 1 15 1 15 2 14 2 14 2 13 2 13 90.0258 -89.9912 -61.4978 179.6213 60.6818 89.9807 -89.9927 -61.5035 179.6131 60.6772 45.4101 167.6452 -70.7166 169.4881 -68.2769 53.3613 -39.5537 -159.8441 78.0813 -161.5755 78.1341 -43.9404 51.7908 -68.9279 172.2152 170.6518 49.9331 -68.9239 -32.3494 -153.1496 85.8275 -150.9653 88.2346 -32.7883 84.6542 -36.146 -157.1689 49.1871 -70.7552 170.77 163.2452 43.3029 -75.1718 -72.7484 167.3093 48.8345 9.0365 129.139 -111.3567 129.995 -109.9025 9.6017 -110.7014 9.4011 128.9053 17.7864 -101.5005 138.4262 138.3074 19.0205 -101.0527 -101.5195 139.1937 19.1204 -18.3749 164.4224 103.2632 -73.9395 -139.4836 43.3137 -19.8521 163.0519 102.7997 -74.2963 -140.0492 42.8548 3.9347 -178.9642 -178.858 -1.757 178.4685 -1.5854 1.2362 -178.8177 178.431 -1.6262 1.2974 -178.7598 179.746 -0.2371 -0.2001 179.8168 179.7266 -0.2999 -0.2163 179.7572 -0.2482 179.7787 179.7347 -0.2384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8894 LenP2D= 29167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.87D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00345 0.00666 0.00887 0.01025 0.01293 0.01314 0.01347 0.01570 0.01855 0.02113 0.02116 0.02119 0.02182 0.02201 0.02326 0.02490 0.03366 0.03397 0.03410 0.04137 0.04306 0.04705 0.04792 0.05206 0.05600 0.05808 0.06006 0.06572 0.06771 0.07088 0.07221 0.07430 0.08366 0.09098 0.09223 0.09942 0.10060 0.10184 0.10194 0.10530 0.10730 0.10764 0.11093 0.13778 0.15317 0.15923 0.16000 0.16000 0.16001 0.16022 0.16051 0.16373 0.17538 0.19020 0.20594 0.21541 0.23415 0.23835 0.24305 0.24984 0.24989 0.25519 0.26030 0.27910 0.28062 0.28650 0.29986 0.30149 0.31696 0.32218 0.33697 0.33931 0.33960 0.34019 0.34043 0.34056 0.34138 0.34174 0.34227 0.34254 0.34283 0.34292 0.34309 0.34343 0.34430 0.34430 0.34614 0.35089 0.35143 0.35583 0.36299 0.36964 0.40717 0.41619 0.41853 0.45817 0.46146 0.48533 0.49442 0.50752 0.52550 RFO step: Lambda=-8.70238767D-09. 1 2 0.00059032 0.00000034 0.00000048 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D94 D95 D96 D97 D98 D99 D100 2.67917 2.79922 2.67891 2.79894 2.81181 2.79545 2.77869 2.92734 2.90254 2.12292 2.96220 2.08625 2.08761 2.93642 2.08846 2.12013 2.08463 2.08615 2.88390 2.09511 2.09235 2.88459 2.12723 2.09234 2.68776 2.67629 2.67372 2.66054 2.07130 2.66013 2.07170 2.69220 2.09157 2.08043 2.08836 2.09175 2.08043 2.08824 1.99496 1.99589 1.85115 1.97583 2.01503 1.79745 1.89950 1.92458 2.02988 1.90900 1.90045 1.83462 1.94419 1.91513 1.96170 1.92748 1.88093 1.81057 1.93554 1.94238 1.97359 1.92289 1.87965 1.83010 1.92520 1.95930 1.93069 1.94036 1.87893 1.94222 1.88547 1.93017 1.90877 1.92344 1.87191 1.95262 1.93957 1.90425 1.89183 1.91533 1.85780 2.10600 2.10069 2.07608 2.11838 2.08046 2.08354 2.12239 2.10455 2.05620 2.11992 2.10864 2.05461 2.06912 2.13110 2.08212 2.06835 2.13250 2.08151 1.92143 1.84099 1.93702 1.91793 1.91539 1.93002 1.92162 1.84096 1.93693 1.91767 1.91550 1.93008 2.04449 -1.14164 -1.11347 3.10148 1.01065 2.04949 -1.13618 -1.11685 3.09832 1.00748 0.72223 2.88637 -1.31327 2.94914 -1.16991 0.91364 -0.69791 -2.82177 1.36932 -2.90123 1.25809 -0.83400 0.83137 -1.28595 2.95403 2.96961 0.85229 -1.19092 -0.44972 -2.57878 1.62300 -2.52522 1.62891 -0.45250 1.59683 -0.53223 -2.61364 0.88094 -1.21461 3.02488 2.90005 0.80451 -1.23919 -1.21759 2.97005 0.92636 0.04102 2.12007 -2.06773 2.15866 -2.04548 0.04992 -2.02340 0.05565 2.15105 0.38618 -1.68918 2.50738 2.48442 0.40907 -1.67755 -1.69445 2.51337 0.42675 -0.36117 2.81201 1.72054 -1.38947 -2.50898 0.66420 -0.26565 2.91929 1.87901 -1.21923 -2.38191 0.80303 0.04907 -3.13595 -3.12367 -0.02550 3.11601 -0.01535 0.00547 -3.12590 3.11105 -0.02432 0.01193 -3.12344 3.12659 0.02826 -0.02495 -3.12329 3.12070 0.02186 -0.02693 -3.12577 0.04771 -3.13827 -3.13874 -0.04154 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00005 -0.00010 -0.00001 -0.00005 -0.00004 0.00009 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00004 0.00011 0.00011 -0.00005 -0.00001 0.00004 -0.00003 -0.00005 0.00005 -0.00009 0.00009 -0.00005 0.00004 -0.00003 -0.00012 -0.00001 0.00004 0.00003 0.00006 0.00000 -0.00002 -0.00005 0.00006 -0.00011 0.00007 0.00004 -0.00005 0.00000 0.00003 0.00006 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0.00011 0.00003 -0.00001 0.00010 0.00008 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00006 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00003 0.00004 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00008 0.00003 0.00003 0.00004 0.00010 0.00012 -0.00001 -0.00001 0.00000 -0.00007 -0.00009 -0.00008 0.00005 0.00003 0.00005 0.00010 0.00012 0.00008 -0.00003 0.00000 -0.00004 -0.00010 -0.00012 -0.00011 0.00006 0.00004 0.00005 0.00002 0.00003 0.00005 0.00003 0.00005 0.00006 0.00004 0.00005 0.00007 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00012 -0.00014 -0.00012 -0.00009 -0.00012 -0.00009 -0.00015 -0.00018 -0.00015 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00011 0.00009 0.00014 0.00012 0.00013 0.00011 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00002 0.00008 0.00004 0.00004 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00010 -0.00008 -0.00006 -0.00005 0.00009 -0.00011 0.00008 -0.00011 -0.00005 -0.00006 -0.00008 0.00008 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00011 0.00007 0.00015 0.00009 -0.00005 0.00002 0.00003 -0.00003 -0.00006 0.00007 -0.00011 0.00010 -0.00007 0.00005 -0.00004 -0.00013 0.00003 0.00009 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00013 0.00007 0.00003 -0.00006 0.00000 0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 0.00002 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00007 0.00003 0.00006 -0.00003 -0.00010 -0.00002 0.00006 0.00003 0.00007 -0.00003 -0.00010 -0.00002 0.00005 0.00007 0.00039 0.00037 0.00035 0.00014 0.00012 0.00032 0.00031 0.00028 -0.00047 -0.00041 -0.00050 -0.00015 -0.00008 -0.00017 -0.00036 -0.00030 -0.00036 -0.00064 -0.00058 -0.00065 -0.00014 -0.00019 -0.00017 0.00019 0.00013 0.00016 0.00111 0.00121 0.00126 0.00110 0.00119 0.00124 0.00117 0.00127 0.00132 0.00008 0.00005 0.00004 0.00018 0.00015 0.00014 0.00012 0.00009 0.00008 -0.00129 -0.00146 -0.00139 -0.00142 -0.00158 -0.00152 -0.00148 -0.00164 -0.00158 0.00099 0.00109 0.00109 0.00095 0.00104 0.00104 0.00095 0.00105 0.00104 0.00004 -0.00008 0.00004 -0.00008 0.00006 -0.00007 0.00033 0.00024 0.00041 0.00032 0.00037 0.00028 -0.00027 -0.00017 -0.00014 -0.00005 0.00014 0.00013 0.00001 0.00001 0.00013 0.00012 0.00003 0.00002 0.00005 0.00003 0.00006 0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00007 -0.00002 -0.00005 2.67926 2.79911 2.67899 2.79884 2.81176 2.79539 2.77861 2.92741 2.90257 2.12292 2.96224 2.08625 2.08761 2.93632 2.08847 2.12014 2.08463 2.08615 2.88389 2.09511 2.09236 2.88459 2.12725 2.09235 2.68774 2.67632 2.67375 2.66051 2.07130 2.66010 2.07169 2.69220 2.09159 2.08044 2.08838 2.09177 2.08044 2.08825 1.99494 1.99591 1.85126 1.97590 2.01518 1.79754 1.89945 1.92460 2.02991 1.90897 1.90040 1.83470 1.94408 1.91524 1.96163 1.92753 1.88089 1.81044 1.93557 1.94246 1.97359 1.92292 1.87965 1.83008 1.92518 1.95935 1.93056 1.94043 1.87896 1.94216 1.88548 1.93020 1.90882 1.92342 1.87191 1.95260 1.93963 1.90423 1.89185 1.91533 1.85776 2.10603 2.10067 2.07607 2.11839 2.08045 2.08354 2.12239 2.10455 2.05620 2.11992 2.10863 2.05462 2.06910 2.13111 2.08213 2.06832 2.13253 2.08150 1.92150 1.84102 1.93708 1.91790 1.91529 1.92999 1.92168 1.84099 1.93700 1.91763 1.91541 1.93006 2.04454 -1.14157 -1.11308 3.10185 1.01100 2.04963 -1.13606 -1.11654 3.09863 1.00776 0.72175 2.88596 -1.31377 2.94899 -1.16999 0.91347 -0.69827 -2.82207 1.36896 -2.90187 1.25751 -0.83464 0.83123 -1.28614 2.95386 2.96980 0.85242 -1.19076 -0.44861 -2.57757 1.62426 -2.52412 1.63010 -0.45125 1.59800 -0.53096 -2.61232 0.88102 -1.21455 3.02493 2.90023 0.80465 -1.23905 -1.21747 2.97014 0.92643 0.03973 2.11861 -2.06912 2.15724 -2.04706 0.04840 -2.02487 0.05401 2.14947 0.38717 -1.68809 2.50847 2.48537 0.41011 -1.67652 -1.69350 2.51442 0.42780 -0.36112 2.81192 1.72058 -1.38956 -2.50892 0.66413 -0.26532 2.91953 1.87943 -1.21891 -2.38154 0.80331 0.04880 -3.13612 -3.12381 -0.02555 3.11615 -0.01522 0.00548 -3.12589 3.11117 -0.02421 0.01196 -3.12342 3.12665 0.02829 -0.02490 -3.12325 3.12069 0.02188 -0.02693 -3.12574 0.04767 -3.13834 -3.13876 -0.04159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.003427 0.000590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.433990e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 16 16 16 17 17 17 14 16 15 17 4 6 9 5 8 18 7 19 20 7 21 22 25 26 10 23 24 11 27 28 11 12 13 14 29 15 30 15 31 32 33 34 35 36 1.4178 1.4813 1.4176 1.4811 1.4879 1.4793 1.4704 1.5491 1.536 1.1234 1.5675 1.104 1.1047 1.5539 1.1052 1.1219 1.1031 1.1039 1.5261 1.1087 1.1072 1.5265 1.1257 1.1072 1.4223 1.4162 1.4149 1.4079 1.0961 1.4077 1.0963 1.4247 1.1068 1.1009 1.1051 1.1069 1.1009 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 14 15 4 4 6 3 3 3 5 5 8 4 4 4 7 7 19 3 3 3 7 7 21 5 5 5 6 6 25 4 4 4 10 10 23 3 3 3 11 11 27 8 8 11 9 9 10 10 10 14 11 11 15 1 1 12 2 2 13 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 6 9 9 5 8 18 8 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 25 26 25 26 26 10 23 24 23 24 24 11 27 28 27 28 28 11 12 12 10 13 13 14 29 29 15 30 30 12 15 15 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 114.3027 114.356 106.0629 113.2066 115.4526 102.9863 108.8331 110.2703 116.3035 109.3776 108.888 105.1161 111.3936 109.7291 112.3972 110.4366 107.7694 103.7379 110.8985 111.29 113.0783 110.1738 107.6963 104.8568 110.3057 112.2595 110.6202 111.1746 107.6545 111.2812 108.0297 110.5906 109.3643 110.2049 107.2526 111.8771 111.129 109.1053 108.3941 109.7404 106.4444 120.6649 120.3604 118.9505 121.3744 119.2013 119.3783 121.6042 120.582 117.8114 121.4624 120.8163 117.7204 118.5516 122.1032 119.2967 118.5078 122.1831 119.2616 110.0898 105.4808 110.9831 109.8891 109.7436 110.5819 110.1006 105.4793 110.9781 109.8742 109.7503 110.5852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 14 14 14 17 17 15 15 15 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 8 8 8 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 3 3 27 27 28 28 8 8 12 12 8 8 11 11 9 9 10 10 10 10 29 29 11 11 30 30 1 1 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 16 16 16 15 15 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 12 15 31 32 33 13 14 34 35 36 5 8 18 5 8 18 7 21 22 7 21 22 11 27 28 11 27 28 7 19 20 7 19 20 7 19 20 10 23 24 10 23 24 10 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 14 29 14 29 15 30 15 30 1 15 1 15 2 14 2 14 2 13 2 117.1408 -65.411 -63.7972 177.7017 57.9058 117.4269 -65.0982 -63.991 177.5207 57.7245 41.3805 165.3767 -75.2448 168.9731 -67.0306 52.3479 -39.9874 -161.6757 78.4564 -166.2282 72.0834 -47.7845 47.6341 -73.6792 169.2534 170.1459 48.8326 -68.2348 -25.7671 -147.7532 92.991 -144.6843 93.3296 -25.9262 91.4914 -30.4947 -149.7505 50.4741 -69.5918 173.3131 166.1607 46.0948 -71.0004 -69.7627 170.1714 53.0763 2.3501 121.4709 -118.472 123.6821 -117.1971 2.86 -115.9321 3.1887 123.2459 22.1263 -96.7829 143.6625 142.347 23.4379 -96.1168 -97.0851 144.0057 24.4511 -20.6935 161.1161 98.5795 -79.6109 -143.7537 38.0558 -15.2207 167.2632 107.6594 -69.8567 -136.4735 46.0103 2.8113 -179.6769 -178.973 -1.4612 178.5345 -0.8796 0.3133 -179.1008 178.2498 -1.3937 0.6835 -178.96 179.1406 1.6192 -1.4297 -178.9511 178.8029 1.2526 -1.5429 -179.0933 2.7337 -179.8098 -179.8365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.241999 6.774416 9.897293 9.808018 5.500809 5.971982 5.394667 3.528702 5.355584 4.944944 4.009750 0.000000 3.923583 2.067893 8.078880 8.306411 9.844552 9.278288 10.409735 7.601446 6.796008 6.094049 5.633143 5.417357 4.325734 4.069167 3.331529 3.989064 1.100918 8.140317 10.365380 10.160931 9.579139 9.245030 8.142155 7.921696 11.012971 11.146546 6.816504 6.889648 6.127412 4.308758 4.945571 4.309546 3.241668 1.807157 0.000000 2.430414 2.141689 7.442311 7.370287 8.877452 8.746991 9.674375 6.477808 6.353827 5.054619 4.990772 4.125671 3.967712 2.843723 2.714369 2.974419 1.105047 7.188546 9.293633 9.136742 9.219817 8.765141 7.054220 6.602799 10.311814 10.411902 6.437461 6.706098 4.647300 4.392028 4.006408 3.239160 2.724403 1.809158 1.813461 0.000000 1.2528204 0.2249372 0.1995147 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8842 LenP2D= 28920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.766863661028 -748.855950503667 -0.089086842639 -749.019524143047 -0.163573639379 -749.028389230620 -0.008865087573 -749.038479595544 -0.010090364925 -749.039368837254 -0.000889241709 -749.039399724753 -0.000030887500 -749.039404210264 -0.000004485511 -749.039532040712 -0.000127830448 -749.039532741399 -0.000000700687 -749.039532634224 0.000000107175 -749.039532937737 -0.000000303512 -749.039532949233 -0.000000011496 -749.039532949524 -0.000000000291 -749.039532949602 -0.000000000078 -749.039532949596 0.000000000006 -749.039532950 16 7.465291219394e+02 -4.207283856634e+03 1.481192722872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06566131e-01 -7.56526961e-02 -3.47279957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 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 1 1 1 1 1 0.028013047 0.009143821 -0.029430455 0.027242499 -0.009810966 0.030138605 0.012020614 -0.006665422 0.003398867 0.003119472 0.017741120 0.011798385 -0.005490542 0.011116549 -0.005296225 -0.005375115 -0.000822055 0.009338873 -0.018458675 -0.000735104 0.002217632 0.002046000 -0.004944918 -0.005044348 0.005787144 0.004769953 0.013635031 -0.005597062 0.002685097 -0.000008214 -0.005513825 -0.000857306 -0.000851847 -0.005922385 0.000376649 0.000247830 -0.008656519 -0.001359590 -0.000729247 -0.016293238 0.008278400 0.003515430 -0.016434479 -0.007832723 -0.004169427 0.007591341 0.004126028 0.012601552 0.007780880 -0.004098711 -0.012133280 0.002232140 -0.004204166 -0.013165233 -0.001358378 0.004455025 -0.004959374 0.004575629 0.003812989 0.002349193 0.001053215 -0.005609879 0.004854387 0.000930879 -0.009980369 -0.010774985 -0.005471393 0.002838158 0.004730919 0.001097650 0.006115672 -0.004064873 -0.003785398 -0.000313286 0.003459197 -0.005666984 -0.001950437 -0.002481491 -0.003438423 -0.009727983 -0.012452244 0.000232601 -0.006249245 0.003078101 0.001975937 0.005472501 -0.001492939 0.002222075 -0.005747819 0.001755747 -0.005620592 0.005977624 0.006210227 0.004237696 0.001909278 -0.003780570 0.001047848 -0.005253515 0.007503126 -0.005548909 -0.005984230 -0.006379528 0.004094598 -0.001964457 0.003884223 0.001330653 0.005293318 -0.007503044 0.030138605 0.008609657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.057748748024 -749.057762063252 -0.000013315228 -749.057761993800 0.000000069452 -749.057762099100 -0.000000105300 -749.057762101044 -0.000000001944 -749.057762102249 -0.000000001205 -749.057762102296 -0.000000000048 -749.057762102294 0.000000000002 -749.057762102 8 7.453246917620e+02 -4.172859637891e+03 1.464771529603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 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 V V V -18.774485 -18.774182 -13.982521 -9.951547 -9.951149 -9.935052 -9.934706 -9.920963 -9.920618 -9.913731 -9.908245 -9.907757 -9.898016 -9.896838 -9.892849 -9.892314 -9.890272 -0.955891 -0.936262 -0.851731 -0.773792 -0.714173 -0.706645 -0.677660 -0.660859 -0.634566 -0.615036 -0.603194 -0.572069 -0.545890 -0.523634 -0.516754 -0.483518 -0.459630 -0.449926 -0.439603 -0.414864 -0.410038 -0.405998 -0.403004 -0.391811 -0.388563 -0.386233 -0.378881 -0.372499 -0.369558 -0.349450 -0.343238 -0.334775 -0.329254 -0.312646 -0.307918 -0.297832 -0.293874 -0.285394 -0.283301 -0.273725 -0.270863 -0.239650 -0.219702 -0.201121 -0.188761 -0.160957 -0.032220 -0.024243 0.037937 0.061813 0.075012 0.086215 0.090041 0.098028 0.106154 0.110126 0.115614 0.122709 0.124243 0.133928 0.137905 0.147142 0.148634 0.153164 0.160394 0.165684 0.170182 0.171116 0.176190 0.181735 0.183212 0.185792 0.194299 0.209254 0.211515 0.221766 0.224109 0.231165 0.234093 0.238803 0.247629 0.257887 0.259300 0.263614 0.272888 0.281879 0.286917 0.291568 0.297586 0.304164 0.308608 0.314009 0.317737 0.329391 0.329590 0.345684 0.353104 0.356062 0.370644 0.373369 0.377739 0.386833 0.393170 0.412060 0.416421 0.429362 0.430500 0.439881 0.444771 0.453222 0.460604 0.467159 0.481964 0.484420 0.500405 0.503952 0.513193 0.545263 0.556196 0.572784 0.585098 0.601356 0.613497 0.618222 0.645888 0.664319 0.691340 0.715794 0.732045 0.773420 0.791771 0.815638 0.838519 0.854483 0.859603 0.868517 0.887089 0.900217 0.923074 0.941826 0.950727 0.953771 0.962376 0.968840 0.983322 1.006056 1.020406 1.026337 1.039820 1.049294 1.073805 1.082324 1.092125 1.096919 1.106332 1.124821 1.134439 1.135952 1.141408 1.148327 1.175042 1.186632 1.195270 1.203288 1.236736 1.245821 1.338517 1.404045 1.423714 1.469459 1.557295 1.622372 1.730967 1.762604 22.323221 22.516265 22.521671 22.538071 22.554875 22.590205 22.611197 22.614978 22.645900 22.693066 22.704071 22.719309 22.738503 22.813162 31.562047 41.558296 41.570913 29.117619 29.117628 22.048159 15.955631 15.955378 15.958557 15.958554 15.958647 15.957040 15.958257 15.954316 15.954440 15.953150 15.953161 15.955629 15.958177 15.957338 2.435350 2.617625 1.653123 1.549329 1.470709 1.534761 1.638628 1.607736 1.573706 1.608887 1.609946 1.643976 1.370809 1.607247 1.394100 1.437727 1.572539 1.248240 1.362101 1.269617 1.182819 1.219457 1.317580 1.277988 1.075527 1.114623 1.309598 1.191540 1.324411 1.234316 1.088946 1.153995 1.423907 1.320051 1.465919 1.404000 1.764712 1.533531 1.476081 1.299519 1.700145 1.962682 1.692228 1.926902 1.686057 1.637979 1.435090 1.659623 1.950837 1.924496 1.172035 1.118623 1.551941 1.176705 1.246671 1.346873 1.433777 1.289754 1.290822 1.218484 1.248445 1.234601 1.259709 1.335621 1.537005 1.181243 1.179247 1.126446 1.591559 1.733056 1.112149 1.234646 1.263447 1.466563 1.835838 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57.393888 57.394610 57.386342 80.073353 105.842684 105.840237 7.453246917620D+02 PT3958.900S 2017-07-26T10:29:32.000+02:00 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 35 36 O O N 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 H H H H H -0.274518 -0.273339 -0.108756 -0.011164 -0.514134 -0.403558 -0.448701 -0.604852 -0.521627 0.330386 0.325110 -0.559445 -0.565885 0.201058 0.193891 -0.530852 -0.530924 0.236604 0.208009 0.237020 0.229738 0.183314 0.240056 0.213337 0.228891 0.216956 0.199441 0.238672 0.257988 0.256982 0.212021 0.228793 0.234642 0.211091 0.229371 0.234386 0.00000 -9.93505 -9.93471 -9.92096 -9.92062 -9.91373 -9.90825 -9.90776 -9.89802 -9.89684 -9.89285 -9.89231 -9.89027 -0.95589 -0.93626 -0.85173 -0.77379 -0.71417 -0.70664 -0.67766 -0.66086 -0.63457 -0.61504 -0.60319 -0.57207 -0.54589 -0.52363 -0.51675 -0.48352 -0.45963 -0.44993 -0.43960 -0.41486 -0.41004 -0.40600 -0.40300 -0.39181 -0.38856 -0.38623 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0.25836 0.51204 0.31310 0.50924 0.25904 0.51234 0.27519 0.51598 0.25893 0.51522 0.27611 0.50734 0.30413 0.51447 0.24932 0.51219 0.23228 0.51213 0.23413 0.51279 0.26598 0.51434 0.25889 0.50967 0.23757 0.51287 0.26716 0.51432 0.25864 0.50959 0.23709 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 35 36 O O N 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 H H H H H -0.303435 -0.302330 -0.130041 -0.004161 -0.488319 -0.381465 -0.432982 -0.602942 -0.499202 0.338575 0.311526 -0.563066 -0.542231 0.204901 0.194206 -0.530146 -0.530229 0.218327 0.205956 0.224527 0.224642 0.174854 0.231721 0.212469 0.225085 0.208667 0.188533 0.236208 0.255528 0.253737 0.221227 0.226771 0.252764 0.219978 0.227037 0.253311 0.00000 -2.51611947e-01 -9.19375400e-02 -2.94706726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6395 -0.2337 -0.7491 1.0123 -87.7684 -97.4029 -103.2532 0.5126 2.1932 3.5736 8.3731 -1.2614 -7.1117 0.5126 2.1932 3.5736 62.1078 -0.3417 1.2165 4.8162 -2.7218 -2.9898 7.3192 -0.4164 3.0292 22.1474 -5397.9087 -1026.8263 -294.2123 10.7592 3.0416 1.0016 29.7589 -7.9404 28.7091 -1124.9481 -1014.6210 -213.0627 84.0576 -10.8515 1.4465 0 -749.0577621 5.971E-9 1.241E-5 6.2252021,-0.9378372,-5.2873649,0.3811057,1.6305759,2.6569114 C01 [X(C14H19N1O2)] -0.2516119 -0.0919375 -0.2947067 @ 0.000046642 0.000024529 0.000014695 0.000040826 -0.000024798 -0.000015373 0.000003309 -0.000008762 -0.000024132 0.000001837 -0.000007720 0.000008777 0.000000741 0.000000243 0.000003603 0.000000793 0.000002174 0.000001577 0.000004132 -0.000005603 0.000002716 0.000006233 0.000005045 0.000003481 -0.000012091 0.000019053 0.000003094 -0.000017581 -0.000015543 0.000008629 -0.000005753 0.000010688 -0.000006802 0.000020930 0.000007364 0.000002383 0.000019598 -0.000004962 -0.000002435 -0.000043015 -0.000025843 0.000009016 -0.000034264 0.000027302 -0.000009044 -0.000021584 -0.000003592 -0.000026961 -0.000018508 0.000006930 0.000028581 0.000001000 0.000008110 -0.000000230 0.000001197 0.000000210 0.000003695 0.000001597 -0.000000257 0.000002216 -0.000001554 -0.000004942 -0.000003845 -0.000003133 0.000000877 -0.000002460 -0.000000606 -0.000000862 0.000002889 0.000001324 0.000003791 0.000004858 -0.000000206 -0.000006219 -0.000000428 0.000001445 -0.000000429 -0.000001995 0.000001232 -0.000004375 -0.000005246 -0.000001952 -0.000004542 -0.000004625 -0.000002119 0.000000022 0.000006182 -0.000001990 0.000000242 -0.000006119 0.000001601 -0.000003916 0.000010614 0.000001189 -0.000000165 0.000008344 0.000001995 -0.000002365 0.000006417 0.000002688 0.000004371 -0.000009381 0.000001909 0.000001423 -0.000007005 0.000002138 0.000002517 -0.000005688 214.1552999999999 AuxInfo=1/0/N:16,17,7,5,6,8,12,13,9,10,11,4,14,15,3,1,2/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:36OONCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s8;s9s10;s10;s11;s1s12;s2s13s14;s1;s2;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000100043 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,7,5,6,8,12,13,9,10,11,4,14,15,3,1,2/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:36OONCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s8;s9s10;s10;s11;s1s12;s2s13s14;s1;s2;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8740.inp" -scrdir="/scratch/" chk=000100043-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 000100043 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000270 0.000047 0.021953 0.006934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.885552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.7056363628 208 484 208 63 63 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 36 36 36 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 0 0 214.1552999999999 AuxInfo=1/0/N:16,17,7,5,6,8,12,13,9,10,11,4,14,15,3,1,2/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:36OONCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s8;s9s10;s10;s11;s1s12;s2s13s14;s1;s2;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933734 0.000000 6.496051 6.186494 0.000000 6.226345 6.508553 1.487943 0.000000 7.581070 8.016549 2.376878 1.549080 0.000000 7.944192 7.448399 1.479287 2.370722 2.474024 0.000000 8.588633 8.551245 2.386342 2.474519 1.567529 1.553887 0.000000 4.980045 5.790467 2.459406 1.535960 2.620593 3.722913 3.814189 0.000000 5.786019 4.962751 1.470421 2.469896 3.734160 2.494004 3.753094 2.996051 0.000000 3.742383 4.264494 2.839400 2.527772 3.936145 4.283914 4.848349 1.526092 2.571705 0.000000 4.259920 3.739324 2.482925 2.856459 4.337755 3.830712 4.819073 2.562409 1.526459 1.422301 0.000000 2.429035 3.757987 4.249816 3.832482 5.153362 5.699700 6.201826 2.553326 3.858588 1.416232 2.445143 0.000000 3.757012 2.428184 3.783941 4.257010 5.748996 5.020473 6.153089 3.854810 2.537585 2.449335 1.414874 2.802117 0.000000 1.417753 2.488109 5.125210 4.973498 6.390721 6.562553 7.288860 3.858310 4.368838 2.465296 2.842879 1.407895 2.443711 0.000000 2.487268 1.417619 4.937911 5.143920 6.643480 6.274723 7.268516 4.373643 3.846124 2.847638 2.462216 2.444335 1.407679 1.424654 0.000000 1.481284 3.126295 7.298393 7.221035 8.529918 8.759271 9.451092 5.947220 6.561331 4.704521 5.073041 3.488079 4.405437 2.435743 3.110724 0.000000 3.122246 1.481138 7.162310 7.290565 8.829080 8.392184 9.459874 6.569185 5.934288 5.080294 4.705708 4.405894 3.490001 3.110178 2.436239 3.526833 0.000000 6.323052 6.513897 2.152724 1.123400 2.194646 2.756103 2.988022 2.176775 2.689178 2.850613 3.061268 4.052913 4.331202 5.094705 5.202255 7.466611 7.103367 0.000000 8.032240 8.642156 3.302473 2.205928 1.103998 3.270167 2.234889 3.169632 4.530619 4.533350 5.053576 5.638512 6.442591 6.917027 7.261703 9.095537 9.314850 2.388681 0.000000 7.587958 8.266076 2.903800 2.185274 1.104716 3.196513 2.210621 2.678708 4.284088 4.100469 4.693703 5.184037 6.095518 6.480899 6.875105 8.423151 9.155821 3.061727 1.784271 0.000000 8.469476 7.717369 2.139168 3.336989 3.387624 1.105167 2.232104 4.525704 2.874482 4.932969 4.293525 6.326609 5.330257 7.072193 6.645151 9.142141 8.772601 3.812233 4.253549 3.910839 0.000000 8.226758 7.560478 2.156899 2.796684 3.047392 1.121927 2.208107 4.241408 2.708074 4.669901 4.093842 6.062506 5.167934 6.841284 6.453718 9.145040 8.363803 2.720253 3.557992 3.976322 1.798307 0.000000 5.312541 6.236705 2.761559 2.154644 2.755255 3.969154 3.884751 1.108687 3.502882 2.163368 3.135645 2.989309 4.375108 4.273520 4.848425 6.064301 7.159276 3.078878 3.464023 2.377393 4.606834 4.719611 0.000000 5.021714 6.267789 3.427008 2.186622 2.981113 4.543412 4.405379 1.107223 3.950721 2.173037 3.400636 2.731373 4.571116 4.110074 4.867460 6.121393 6.851346 2.473868 3.163792 3.009418 5.446153 4.941272 1.784177 0.000000 9.085268 9.075819 2.956738 3.234979 2.207765 2.199734 1.103138 4.341060 4.352745 5.398241 5.390767 6.714202 6.703338 7.805538 7.804775 9.821351 10.093538 3.951646 2.949439 2.336794 2.411829 3.059416 4.130300 4.989041 0.000000 9.439821 9.365187 3.288751 3.232270 2.233123 2.207374 1.103942 4.659653 4.522194 5.710262 5.655162 7.056217 6.961012 8.143594 8.100150 10.380554 10.187359 3.434644 2.406896 2.983084 2.829975 2.380873 4.846007 5.103052 1.781646 0.000000 6.215515 5.197519 2.150026 2.868737 4.106517 2.711096 4.032492 3.624594 1.125682 3.205978 2.163715 4.412988 2.893562 4.827565 4.196467 7.118066 5.958818 2.638733 4.707758 4.867544 3.188990 2.437488 4.336483 4.401641 4.811242 4.567317 0.000000 6.250777 5.033723 2.110410 3.410046 4.486485 2.817120 4.219576 3.891298 1.107220 3.371990 2.167423 4.543684 2.745070 4.851795 4.112739 6.819473 6.154344 3.744920 5.381684 4.938177 2.757265 3.114788 4.183831 4.918340 4.624397 5.009761 1.788507 0.000000 2.611655 4.633795 4.899605 4.222826 5.346481 6.316028 6.581267 2.770535 4.754942 2.187844 3.446163 1.096085 3.897931 2.150242 3.426044 3.662372 5.131350 4.472214 5.708617 5.235898 7.009507 6.726758 3.060950 2.573594 7.054954 7.414728 5.314518 5.493711 0.000000 4.632024 2.608960 4.165451 4.894406 6.337852 5.189445 6.500607 4.748294 2.749294 3.450722 2.189283 3.898110 1.096293 3.425130 2.149211 5.131250 3.662864 4.913617 7.063857 6.764720 5.335002 5.229136 5.251808 5.528363 7.039011 7.253160 2.906953 2.614638 4.993707 0.000000 2.132028 3.783268 7.080900 7.027691 8.220418 8.547799 9.143227 5.688998 6.508524 4.598262 5.078055 3.460421 4.616613 2.746223 3.521114 1.106810 4.460847 7.431801 8.845205 7.982744 8.883466 9.060310 5.607077 5.915779 9.402022 10.126361 7.213664 6.722558 3.525072 5.394104 0.000000 2.068037 3.927571 8.311504 8.134319 9.422364 9.777481 10.419306 6.811226 7.594452 5.632653 6.087601 4.324162 5.417199 3.331357 4.069854 1.100918 3.989005 8.331342 9.921639 9.296174 10.199657 10.140522 6.939560 6.856571 10.805855 11.330271 8.104790 7.893306 4.308383 6.127361 1.807242 0.000000 2.141929 2.436620 7.373072 7.495881 8.868654 8.789682 9.638919 6.364237 6.467103 4.991323 5.048780 3.967075 4.126585 2.715065 2.845705 1.105111 2.977283 7.722256 9.502616 8.832481 9.075272 9.134215 6.514275 6.683626 10.008508 10.569684 6.984492 6.578141 4.392533 4.648532 1.809057 1.813476 0.000000 3.779158 2.132109 6.949939 7.051674 8.598564 8.072371 9.174495 6.516552 5.679436 5.089019 4.604796 4.618583 3.465570 3.521548 2.748603 4.460883 1.106907 6.710281 9.012435 9.050543 8.501429 7.903141 7.241999 6.774417 9.897293 9.808019 5.500809 5.971982 5.394667 3.528702 5.355584 4.944944 4.009749 0.000000 3.923583 2.067893 8.078881 8.306411 9.844552 9.278288 10.409735 7.601447 6.796008 6.094049 5.633144 5.417358 4.325734 4.069167 3.331529 3.989064 1.100918 8.140317 10.365380 10.160931 9.579140 9.245030 8.142155 7.921697 11.012971 11.146546 6.816505 6.889648 6.127412 4.308759 4.945571 4.309545 3.241668 1.807156 0.000000 2.430414 2.141689 7.442311 7.370287 8.877453 8.746992 9.674376 6.477809 6.353828 5.054619 4.990773 4.125672 3.967713 2.843723 2.714369 2.974420 1.105047 7.188546 9.293633 9.136742 9.219817 8.765142 7.054220 6.602800 10.311814 10.411902 6.437461 6.706098 4.647300 4.392029 4.006408 3.239160 2.724402 1.809158 1.813460 0.000000 C14H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,17,7,5,6,8,12,13,9,10,11,4,14,15,3,1,2/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:36OONCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s8;s9s10;s10;s11;s1s12;s2s13s14;s1;s2;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2528203 0.2249372 0.1995147 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= 9870 NPrTT= 49869 LenC2= 8842 LenP2D= 28920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.811387624842 -748.884767888873 -0.073380264031 -749.027301806381 -0.142533917508 -749.043168989054 -0.015867182673 -749.056638985588 -0.013469996534 -749.057500540163 -0.000861554575 -749.057534860893 -0.000034320730 -749.057542159404 -0.000007298511 -749.057790231271 -0.000248071867 -749.057790883607 -0.000000652336 -749.057790927084 -0.000000043477 -749.057791118888 -0.000000191804 -749.057791133216 -0.000000014329 -749.057791133849 -0.000000000633 -749.057791133907 -0.000000000058 -749.057791133948 -0.000000000041 -749.057791134 16 7.453245119861e+02 -4.172859276106e+03 1.464771336623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812841. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.07D+02 1.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.04D+02 2.42D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.91D-01 4.70D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.73D-04 1.25D-03. 59 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.58D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.00D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 7.55D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 496 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.304 -0.022 157.523 -0.307 2.801 104.803 338.817 -0.309 298.735 -1.280 16.891 182.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378S 2017-07-26T10:39:51.000+02:00 -18.77449 -18.77419 -13.98251 -9.95155 -9.95115 -9.93506 -9.93471 -9.92096 -9.92062 -9.91373 -9.90826 -9.90776 -9.89802 -9.89684 -9.89285 -9.89232 -9.89027 -0.95589 -0.93627 -0.85173 -0.77379 -0.71417 -0.70665 -0.67766 -0.66086 -0.63457 -0.61504 -0.60320 -0.57207 -0.54589 -0.52363 -0.51675 -0.48352 -0.45963 -0.44993 -0.43960 -0.41486 -0.41004 -0.40600 -0.40301 -0.39181 -0.38857 -0.38623 -0.37888 -0.37250 -0.36956 -0.34945 -0.34324 -0.33478 -0.32926 -0.31265 -0.30792 -0.29783 -0.29388 -0.28539 -0.28330 -0.27373 -0.27087 -0.23965 -0.21970 -0.20112 -0.18876 -0.16096 -0.03222 -0.02424 0.03793 0.06181 0.07500 0.08621 0.09004 0.09803 0.10615 0.11011 0.11561 0.12271 0.12424 0.13392 0.13790 0.14713 0.14863 0.15316 0.16039 0.16568 0.17019 0.17112 0.17618 0.18174 0.18322 0.18579 0.19430 0.20924 0.21151 0.22176 0.22411 0.23116 0.23409 0.23880 0.24763 0.25788 0.25930 0.26361 0.27287 0.28187 0.28691 0.29159 0.29758 0.30414 0.30860 0.31400 0.31773 0.32937 0.32958 0.34567 0.35310 0.35606 0.37064 0.37336 0.37774 0.38683 0.39317 0.41201 0.41639 0.42935 0.43050 0.43988 0.44474 0.45321 0.46058 0.46715 0.48196 0.48441 0.50038 0.50395 0.51317 0.54526 0.55618 0.57276 0.58509 0.60135 0.61350 0.61822 0.64590 0.66433 0.69134 0.71581 0.73202 0.77341 0.79179 0.81565 0.83852 0.85448 0.85962 0.86851 0.88708 0.90022 0.92308 0.94183 0.95072 0.95376 0.96237 0.96883 0.98333 1.00605 1.02041 1.02633 1.03980 1.04928 1.07380 1.08232 1.09210 1.09692 1.10634 1.12483 1.13444 1.13595 1.14141 1.14833 1.17504 1.18662 1.19526 1.20328 1.23674 1.24582 1.33852 1.40403 1.42371 1.46946 1.55730 1.62237 1.73096 1.76258 22.32322 22.51626 22.52167 22.53806 22.55487 22.59021 22.61119 22.61498 22.64590 22.69307 22.70407 22.71930 22.73850 22.81316 31.56206 41.55829 41.57091 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 35 36 O O N 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 H H H H H -0.303427 -0.302313 -0.129887 -0.004133 -0.488448 -0.381588 -0.432927 -0.602997 -0.499370 0.338730 0.311475 -0.563072 -0.542232 0.204874 0.194117 -0.530151 -0.530227 0.218333 0.205991 0.224558 0.224668 0.174891 0.231709 0.212475 0.225084 0.208669 0.188559 0.236227 0.255549 0.253751 0.221236 0.226768 0.252771 0.219988 0.227033 0.253317 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 O O N C C C C C C C C C C C C C C -0.303427 -0.302313 -0.129887 0.214200 -0.057899 0.017971 0.000826 -0.158813 -0.074585 0.338730 0.311475 -0.307523 -0.288481 0.204874 0.194117 0.170624 0.170110 0.00000 2.52511690e-01 -7.17397590e-02 2.99382353e-01 2.29304472e+02 -2.24624545e-02 1.57523235e+02 -3.07266018e-01 2.80092792e+00 1.04802564e+02 -4.6160 -0.0005 -0.0002 0.0004 7.3691 13.8299 41.4353 57.4848 73.1512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3391 57.4279 73.1315 86.5517 103.3971 147.2011 153.2511 157.6897 162.1360 202.0171 208.1118 249.9579 257.7850 277.2242 282.4388 309.4364 382.7520 412.3343 432.1135 478.3054 491.5102 544.8684 560.0176 630.8898 649.9360 655.9720 713.9258 723.3401 739.1503 739.4122 789.4458 813.2577 872.1473 880.8939 894.2965 919.7683 921.7634 955.9947 961.4495 986.9797 1016.0129 1022.9930 1069.8623 1088.3251 1104.1480 1113.6717 1115.3657 1135.6724 1145.4506 1149.3875 1157.0116 1161.8565 1173.3817 1183.5553 1204.5336 1218.6033 1226.0794 1229.1085 1253.2158 1260.9495 1278.2428 1290.1027 1298.9221 1310.0663 1328.7169 1354.0147 1360.0979 1375.4176 1397.9722 1423.6886 1441.8103 1444.3405 1457.0892 1458.2649 1463.1535 1467.2745 1478.1999 1480.4273 1487.7270 1489.2148 1492.8477 1570.5915 1620.0489 2787.8907 2811.6067 2837.0219 2968.6984 2970.4207 2971.3045 2999.9054 3005.8814 3019.9441 3029.4726 3032.5322 3062.0633 3064.7063 3066.3754 3087.8653 3117.7517 3117.9003 3134.2304 3138.4376 2.8050 2.3446 2.8509 3.0342 2.6928 3.1215 2.0591 1.1813 1.2414 2.8198 2.6750 3.3078 2.5985 5.6842 4.5777 4.8763 4.3709 3.6035 4.2216 2.4891 3.6181 5.5735 4.5413 3.5841 4.2244 3.9369 4.7907 3.2258 3.4382 3.4209 2.5881 1.8144 1.5228 1.4820 1.5333 5.5666 2.6644 6.2227 1.5909 2.5258 1.8971 3.4466 4.1938 2.1276 2.3453 1.2414 1.2437 2.4941 1.6095 1.4762 1.3762 1.4184 1.9180 2.1849 1.3681 1.2745 1.2932 1.8073 1.4057 1.3918 2.4023 1.3807 1.4779 1.6643 1.4081 1.8479 2.7309 2.6103 2.3721 1.1763 1.1082 1.3843 1.0563 1.0652 1.1041 1.0955 1.0557 1.0906 1.0693 2.3550 1.2187 7.9154 7.2888 1.0718 1.0793 1.0719 1.0309 1.0341 1.0575 1.0850 1.0593 1.0691 1.0996 1.0817 1.1036 1.1035 1.1037 1.1051 1.1027 1.1026 1.0911 1.0918 0.0028 0.0046 0.0090 0.0134 0.0170 0.0399 0.0285 0.0173 0.0192 0.0678 0.0683 0.1218 0.1017 0.2574 0.2152 0.2751 0.3773 0.3610 0.4644 0.3355 0.5150 0.9749 0.8391 0.8405 1.0514 0.9981 1.4387 0.9944 1.1068 1.1020 0.9503 0.7071 0.6825 0.6775 0.7225 2.7746 1.3338 3.3508 0.8664 1.4496 1.1538 2.1252 2.8282 1.4847 1.6846 0.9072 0.9116 1.8953 1.2442 1.1490 1.0854 1.1281 1.5559 1.8033 1.1695 1.1151 1.1454 1.6087 1.3008 1.3039 2.3126 1.3539 1.4691 1.6829 1.4647 1.9961 2.9765 2.9094 2.7314 1.4047 1.3573 1.7015 1.3213 1.3346 1.3926 1.3895 1.3591 1.4083 1.3945 3.0772 1.6002 11.5040 11.2709 4.9081 5.0269 5.0832 5.3531 5.3757 5.5010 5.7530 5.6392 5.7445 5.9462 5.8610 6.0969 6.1067 6.1144 6.2083 6.3150 6.3150 6.3152 6.3361 0.5246 0.8495 0.5908 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