Gaussian 09 GINC-KIMIK2032 CBGUSER 000053186 EM64L-G09RevD.01 17-May-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 310.1962999999998 0 1 AuxInfo=1/0/N:23,24,21,22,13,19,16,15,11,17,20,7,18,8,10,12,14,9,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s7s10;s1s10;s7;s2s8;s12s13;s8;s14;s3s17;s16s18;s5s6;s1;s2;s20;s3;s11;s13;s15;s16;s17;s19;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21677.inp" -scrdir="/scratch/" chk=000053186.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 000053186 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 16 16 16 16 16 14 12 12 12 12 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 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 12 13 13 14 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 12 21 14 22 18 24 9 20 10 20 31 9 11 13 9 14 16 11 12 25 15 15 26 17 27 19 28 18 29 19 30 23 32 33 34 35 36 37 38 39 40 41 42 43 1.3632 1.4258 1.3628 1.426 1.361 1.4267 1.24 1.2268 1.397 1.4001 1.0178 1.4543 1.3948 1.3949 1.4942 1.3758 1.3769 1.3949 1.3949 1.0803 1.3948 1.3948 1.0852 1.3948 1.0868 1.3949 1.086 1.3949 1.0849 1.3948 1.0847 1.5081 1.0946 1.0946 1.0935 1.0954 1.095 1.0954 1.0936 1.0936 1.0937 1.0953 1.095 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 12 14 18 10 10 20 9 9 11 9 9 14 4 4 7 6 6 11 7 7 10 1 1 10 7 7 15 2 2 8 12 12 13 8 8 19 14 14 18 3 3 17 16 16 18 5 5 6 1 1 1 32 32 33 2 2 2 35 35 36 20 20 20 38 38 39 3 3 3 41 41 42 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 24 20 31 31 11 13 13 14 16 16 7 8 8 11 12 12 10 25 25 10 15 15 15 26 26 8 17 17 13 27 27 19 28 28 18 29 29 17 19 19 18 30 30 6 23 23 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.9947 117.0077 117.0774 128.0713 115.1648 116.7633 120.034 119.9712 119.9948 119.5203 117.7583 122.7214 120.2712 117.3201 122.4087 119.3587 120.6431 119.9981 120.0047 116.6315 123.3621 120.9072 119.0959 119.9969 120.0029 122.2284 117.7682 122.2173 119.131 118.6517 120.0025 120.3886 119.609 118.6292 121.5923 119.7784 120.0006 123.8285 116.171 120.011 119.9875 120.0015 119.9956 116.1565 123.8479 127.4962 120.7955 111.708 110.9189 110.3803 108.2447 110.0048 108.6081 108.6167 111.654 107.0572 111.6805 106.7693 112.491 106.7859 109.7042 109.8201 109.872 109.0065 109.5438 108.8742 111.5632 107.1738 111.5515 106.96 112.2762 106.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 22 22 14 14 14 24 24 18 18 18 20 20 31 31 10 10 31 31 11 11 13 13 9 9 13 13 9 9 11 11 14 14 16 16 9 9 16 16 9 9 14 14 6 6 12 12 6 6 11 11 1 1 10 10 7 7 26 26 2 2 8 8 8 8 28 28 14 14 29 29 3 3 17 17 5 5 5 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 12 12 21 21 21 14 14 22 22 22 18 18 24 24 24 10 10 10 10 20 20 20 20 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 10 15 32 33 34 8 17 35 36 37 17 19 41 42 43 11 12 11 12 5 23 5 23 4 8 4 8 10 25 10 25 15 26 15 26 4 7 4 7 2 17 2 17 19 28 19 28 7 25 7 25 1 15 1 15 13 27 13 27 12 27 12 27 18 29 18 29 18 30 18 30 3 19 3 19 16 30 16 30 38 39 40 38 39 40 -90.0038 89.9739 58.5082 -63.6799 177.5664 179.9973 0.0289 -63.4938 179.9853 63.43 179.9798 -0.003 -63.2261 -179.9971 63.2377 0.0004 179.9873 179.7144 -0.2987 0.1899 179.9978 -179.5202 0.2878 29.9992 -149.9849 -150.0088 30.0071 179.9797 0.4371 -0.0123 -179.5549 -179.9788 0.2621 0.0132 -179.7459 89.9847 -90.0307 -89.9863 89.9982 0.0532 -179.9783 -179.9773 -0.0088 179.9741 -0.0074 0.0041 -179.9774 179.988 -0.5015 0.001 179.5114 0.0 -179.9774 179.9869 0.0094 -179.9864 0.0045 -0.0085 179.9823 -0.0028 -179.9937 179.7668 -0.2241 179.9729 -0.0032 0.0034 -179.9727 0.0059 179.9915 179.9878 -0.0267 -179.9764 0.0064 0.0014 179.9842 179.9717 -0.0127 -0.0111 -179.9955 117.1688 -2.6192 -122.3485 -62.6538 177.5582 57.8289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13528 LenP2D= 41905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.13D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00354 0.00437 0.00854 0.01213 0.01337 0.01340 0.01515 0.01646 0.01736 0.01880 0.02005 0.02059 0.02083 0.02106 0.02144 0.02154 0.02155 0.02157 0.02160 0.02167 0.02172 0.02196 0.02230 0.02264 0.02286 0.02318 0.02387 0.02575 0.02985 0.03744 0.04078 0.05703 0.07264 0.09478 0.10055 0.10121 0.10696 0.10711 0.10734 0.12762 0.14581 0.15014 0.15522 0.15655 0.15960 0.15990 0.15995 0.16000 0.16004 0.16016 0.16022 0.16042 0.16069 0.16102 0.16212 0.16337 0.16436 0.16551 0.19138 0.21309 0.22195 0.22563 0.22925 0.23063 0.23631 0.23946 0.24244 0.24700 0.24821 0.24986 0.25056 0.25219 0.25556 0.27621 0.27667 0.29679 0.31154 0.32510 0.33895 0.33927 0.34103 0.34191 0.34202 0.34215 0.34234 0.34237 0.34260 0.34335 0.34394 0.34544 0.34875 0.35015 0.35288 0.35450 0.35564 0.35668 0.35767 0.36620 0.38652 0.39326 0.40910 0.41643 0.42252 0.42838 0.43967 0.44209 0.44666 0.45086 0.45763 0.46184 0.46378 0.46823 0.47226 0.47775 0.48928 0.49554 0.50903 0.53690 0.54526 0.57125 0.84252 0.90765 RFO step: Lambda=-3.67672494D-09. 1 2 3 0.00144491 0.00000426 0.00000000 0.00000411 0.00000006 0.00000006 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 R39 R40 R41 R42 R43 R44 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 A72 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 2.66176 2.76709 2.64445 2.76786 2.64693 2.77138 2.40534 2.39201 2.68076 2.63584 1.93488 2.83138 2.68539 2.67419 2.84509 2.70791 2.67415 2.66341 2.70755 2.06311 2.66205 2.66553 2.06765 2.66600 2.06690 2.66216 2.06922 2.67594 2.06465 2.67673 2.06521 2.88864 2.09099 2.09087 2.07830 2.09278 2.07796 2.09191 2.08592 2.08559 2.08610 2.09188 2.07817 2.09154 2.05856 2.06170 2.05285 2.23920 1.98531 2.05866 2.06454 2.12150 2.09459 2.18197 2.04660 2.05170 2.09482 2.07404 2.11226 2.18551 2.02041 2.07724 2.09753 2.09321 2.09244 1.99215 2.18025 2.11078 2.10228 2.09198 2.08879 2.03149 2.14403 2.10666 2.08365 2.10736 2.09217 2.14229 2.04563 2.09526 2.09228 2.13470 2.05606 2.00040 2.17630 2.10642 2.06591 2.09283 2.12444 2.15993 2.12601 1.99724 1.93707 1.93671 1.83885 1.91637 1.91670 1.91683 1.94571 1.83002 1.93947 1.91683 1.91320 1.91713 1.90016 1.90074 1.98869 1.87057 1.89944 1.90070 1.94185 1.83356 1.94113 1.91566 1.91412 1.91607 3.13175 -0.00667 1.06999 -1.06591 -3.13954 -3.07170 0.02206 -1.09418 3.11590 1.04567 -3.11299 0.01631 -1.07663 3.13475 1.06285 -0.03245 3.11596 3.11730 -0.01747 -0.00175 3.13882 3.13139 -0.01122 -0.41166 2.79972 2.65306 -0.41874 3.08216 -0.05655 0.01622 -3.12249 -3.05909 0.06457 0.00433 3.12799 2.41334 -0.79724 -0.64406 2.42855 -0.00368 -3.09854 3.05350 -0.04137 3.11431 -0.02402 0.05048 -3.08785 3.12615 -0.01833 -0.02247 3.11625 0.00536 -3.13926 -3.12986 0.00870 -3.13346 0.00939 0.01150 -3.12883 -0.01800 3.12234 3.14149 -0.00136 -3.08504 0.03769 0.00672 3.12946 -0.02364 3.12161 3.11459 -0.02333 -3.13185 0.02149 0.02776 -3.10209 3.14116 -0.00416 -0.01342 3.12444 1.03294 -1.00119 -3.12674 -2.10765 2.14140 0.01586 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 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0.00009 0.00010 0.00014 0.00015 0.00006 0.00010 0.00001 0.00005 -0.00009 -0.00009 -0.00004 -0.00003 -0.00007 -0.00008 -0.00004 -0.00005 0.00014 0.00004 0.00012 0.00002 -0.00003 -0.00005 0.00000 -0.00003 0.00011 0.00007 0.00003 -0.00001 -0.00006 -0.00011 0.00002 -0.00003 -0.00005 0.00010 0.00000 0.00015 0.00004 -0.00011 0.00003 -0.00012 -0.00015 -0.00005 -0.00004 0.00006 0.00001 0.00006 0.00004 0.00008 -0.00002 0.00005 -0.00012 -0.00005 0.00004 -0.00001 -0.00003 -0.00008 -0.00576 -0.00573 -0.00577 -0.00615 -0.00612 -0.00615 2.66180 2.76714 2.64444 2.76786 2.64690 2.77138 2.40535 2.39204 2.68077 2.63577 1.93490 2.83137 2.68539 2.67419 2.84506 2.70789 2.67417 2.66341 2.70752 2.06310 2.66205 2.66552 2.06765 2.66601 2.06689 2.66214 2.06922 2.67592 2.06465 2.67674 2.06521 2.88861 2.09099 2.09085 2.07830 2.09277 2.07796 2.09190 2.08587 2.08565 2.08609 2.09187 2.07817 2.09153 2.05851 2.06172 2.05279 2.23918 1.98530 2.05868 2.06453 2.12151 2.09460 2.18199 2.04658 2.05170 2.09483 2.07399 2.11231 2.18548 2.02045 2.07724 2.09753 2.09318 2.09248 1.99215 2.18023 2.11080 2.10228 2.09197 2.08879 2.03151 2.14402 2.10666 2.08364 2.10736 2.09218 2.14229 2.04562 2.09527 2.09229 2.13469 2.05606 2.00044 2.17627 2.10641 2.06592 2.09282 2.12444 2.15995 2.12605 1.99718 1.93705 1.93670 1.83884 1.91639 1.91670 1.91684 1.94571 1.83001 1.93946 1.91682 1.91322 1.91714 1.90002 1.90083 1.98866 1.87057 1.89954 1.90069 1.94183 1.83355 1.94112 1.91567 1.91414 1.91607 3.13167 -0.00670 1.06988 -1.06603 -3.13967 -3.07143 0.02244 -1.09451 3.11559 1.04536 -3.11309 0.01614 -1.07648 3.13492 1.06301 -0.03276 3.11574 3.11728 -0.01741 -0.00156 3.13940 3.13128 -0.01094 -0.41157 2.79982 2.65320 -0.41859 3.08222 -0.05645 0.01622 -3.12245 -3.05919 0.06448 0.00429 3.12796 2.41327 -0.79731 -0.64410 2.42850 -0.00353 -3.09850 3.05361 -0.04135 3.11428 -0.02407 0.05048 -3.08787 3.12626 -0.01825 -0.02244 3.11623 0.00530 -3.13937 -3.12984 0.00867 -3.13352 0.00949 0.01150 -3.12868 -0.01797 3.12223 3.14152 -0.00148 -3.08519 0.03765 0.00669 3.12953 -0.02363 3.12167 3.11463 -0.02325 -3.13187 0.02154 0.02764 -3.10214 3.14121 -0.00417 -0.01345 3.12436 1.02718 -1.00692 -3.13251 -2.11380 2.13529 0.00970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.011357 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.807199e-08 Optimization completed on the basis of negligible forces. -- 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 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 12 13 13 14 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 12 21 14 22 18 24 9 20 10 20 31 9 11 13 9 14 16 11 12 25 15 15 26 17 27 19 28 18 29 19 30 23 32 33 34 35 36 37 38 39 40 41 42 43 1.4085 1.4643 1.3994 1.4647 1.4007 1.4666 1.2729 1.2658 1.4186 1.3948 1.0239 1.4983 1.421 1.4151 1.5056 1.433 1.4151 1.4094 1.4328 1.0917 1.4087 1.4105 1.0942 1.4108 1.0938 1.4088 1.095 1.416 1.0926 1.4165 1.0929 1.5286 1.1065 1.1064 1.0998 1.1074 1.0996 1.107 1.1038 1.1036 1.1039 1.107 1.0997 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 12 14 18 10 10 20 9 9 11 9 9 14 4 4 7 6 6 11 7 7 10 1 1 10 7 7 15 2 2 8 12 12 13 8 8 19 14 14 18 3 3 17 16 16 18 5 5 6 1 1 1 32 32 33 2 2 2 35 35 36 20 20 20 38 38 39 3 3 3 41 41 42 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 24 20 31 31 11 13 13 14 16 16 7 8 8 11 12 12 10 25 25 10 15 15 15 26 26 8 17 17 13 27 27 19 28 28 18 29 29 17 19 19 18 30 30 6 23 23 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.9471 118.1269 117.6199 128.2965 113.7496 117.9523 118.2893 121.5527 120.0112 125.0176 117.2618 117.5538 120.0241 118.8338 121.0239 125.2205 115.7611 119.0172 120.1799 119.9319 119.888 114.1416 124.9193 120.9389 120.4519 119.8614 119.6789 116.3959 122.844 120.7028 119.3846 120.743 119.8724 122.7444 117.206 120.0493 119.8788 122.3091 117.8037 114.6144 124.6929 120.689 118.368 119.9105 121.7212 123.7551 121.8114 114.4334 110.9862 110.965 105.3581 109.8 109.8186 109.8265 111.4808 104.8523 111.1234 109.8265 109.6181 109.8435 108.8714 108.9045 113.9434 107.1759 108.8302 108.9018 111.2596 105.0553 111.2183 109.7594 109.671 109.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 12 22 22 14 14 14 24 24 18 18 18 20 20 31 31 10 10 31 31 11 11 13 13 9 9 13 13 9 9 11 11 14 14 16 16 9 9 16 16 9 9 14 14 6 6 12 12 6 6 11 11 1 1 10 10 7 7 26 26 2 2 8 8 8 8 28 28 14 14 29 29 3 3 17 17 5 5 5 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 12 12 21 21 21 14 14 22 22 22 18 18 24 24 24 10 10 10 10 20 20 20 20 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 10 15 32 33 34 8 17 35 36 37 17 19 41 42 43 11 12 11 12 5 23 5 23 4 8 4 8 10 25 10 25 15 26 15 26 4 7 4 7 2 17 2 17 19 28 19 28 7 25 7 25 1 15 1 15 13 27 13 27 12 27 12 27 18 29 18 29 18 30 18 30 3 19 3 19 16 30 16 30 38 39 40 38 39 179.436 -0.3824 61.306 -61.0719 -179.8822 -175.9956 1.2642 -62.692 178.5281 59.9123 -178.3614 0.9346 -61.6864 179.6081 60.8966 -1.8591 178.5315 178.6082 -1.0012 -0.1002 179.8411 179.4157 -0.6431 -23.5865 160.4123 152.009 -23.9921 176.5949 -3.2401 0.9291 -178.9058 -175.2731 3.6997 0.2479 179.2207 138.2739 -45.6782 -36.902 139.1459 -0.2107 -177.5333 174.9524 -2.3702 178.4368 -1.3761 2.8923 -176.9206 179.115 -1.05 -1.2873 178.5477 0.3073 -179.8664 -179.3278 0.4986 -179.5342 0.5381 0.6591 -179.2686 -1.0315 178.8969 179.9939 -0.0778 -176.76 2.1597 0.3853 179.305 -1.3547 178.8553 178.453 -1.337 -179.4417 1.2313 1.5904 -177.7365 179.9754 -0.2386 -0.7688 179.0172 59.1831 -57.3642 -179.1488 -120.7595 122.6933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 310.1962999999998 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0.86612 1.35049 1.01765 1.00834 0.42660 0.27525 0.26075 1.13246 0.85922 0.97334 0.84559 1.24749 1.13681 1.01965 0.34912 0.31020 0.34056 1.15910 0.83113 0.82136 0.74141 0.99184 1.01146 1.13668 0.17298 0.16375 0.41577 1.17428 0.81376 0.75798 0.40346 0.92459 0.90768 0.81801 -0.16381 -0.23188 0.14182 1.17414 0.81382 0.74781 0.38503 0.90524 0.88885 0.89434 -0.08598 0.01044 0.02799 1.17451 0.81359 0.78899 0.40364 0.94818 0.77586 0.78881 0.09489 0.17288 0.11166 1.17427 0.81388 0.76235 0.28818 0.85421 0.91505 0.85639 -0.06693 -0.06034 0.14468 1.17427 0.81384 0.74775 0.60211 0.90170 0.96058 0.79209 0.11277 0.22513 0.19851 1.17429 0.81386 0.76560 0.29527 0.86283 0.89370 0.83472 0.04075 0.02251 0.15224 1.17433 0.81392 0.75279 0.55353 0.94472 0.90918 0.78184 0.13969 0.11349 0.18486 1.17432 0.81381 0.77270 0.28299 0.93751 0.84926 0.80443 -0.02285 0.06044 0.07966 1.17433 0.81401 0.75063 0.53095 0.91426 0.92129 0.80830 0.00763 0.20556 0.23283 1.17433 0.81392 0.75064 0.54727 0.92149 0.86287 0.85430 0.14157 0.18385 0.13388 1.17418 0.81400 0.73841 0.54371 0.91574 0.89244 0.88207 0.17314 0.22598 0.18559 1.17437 0.81387 0.77642 0.27945 0.78440 0.89955 0.88616 -0.00060 0.02417 0.01663 1.17423 0.81406 0.74270 0.52968 0.91174 0.87479 0.88763 0.06001 0.20095 0.22215 1.17450 0.81417 0.79315 0.21696 0.91796 0.82506 0.76056 0.04520 0.10165 0.13802 1.17430 0.81432 0.74818 0.67365 0.90602 0.88122 0.87361 0.17111 0.14612 0.14721 1.17427 0.81429 0.74862 0.68383 0.87789 0.85168 0.93921 0.15474 0.13354 0.18825 1.17415 0.81425 0.72725 0.71478 0.87662 0.94940 0.93520 0.15413 0.25604 0.21383 1.17428 0.81430 0.74886 0.67830 0.95707 0.88668 0.82358 0.22131 0.14713 0.11105 0.50455 0.14563 0.51943 0.22936 0.51611 0.23326 0.51865 0.22686 0.51507 0.21415 0.51992 0.22625 0.49601 0.17607 0.51951 0.26613 0.51773 0.25094 0.51660 0.24355 0.51671 0.26171 0.51619 0.23012 0.51570 0.25275 0.50988 0.24985 0.50754 0.22333 0.51077 0.25872 0.51665 0.25983 0.51662 0.23423 0.51631 0.25733 1.0491 5.0738 -3.1303 6.0533 -94.1227 -135.3813 -141.4955 10.7933 3.5266 17.8778 29.5438 -11.7148 -17.8290 10.7933 3.5266 17.8778 127.1399 53.6638 3.3067 -16.9621 7.4988 -43.7638 -60.6598 4.5187 -10.1256 -23.5772 -9547.0193 -1977.2115 -1148.3216 278.2748 228.8570 131.1422 24.4816 19.5620 47.8735 -2020.8778 -1874.7044 -526.9414 230.2105 -51.2707 -31.5874 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 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:23,24,21,22,13,19,16,15,11,17,20,7,18,8,10,12,14,9,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s7s10;s1s10;s7;s2s8;s12s13;s8;s14;s3s17;s16s18;s5s6;s1;s2;s20;s3;s11;s13;s15;s16;s17;s19;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.045986 0.000000 10.237747 4.837930 0.000000 6.393558 4.021040 6.417747 0.000000 4.935827 6.484266 10.563650 4.619936 0.000000 2.625430 6.061875 10.415913 5.222201 2.347303 0.000000 4.223451 3.004211 6.690786 2.402825 4.313140 3.788671 0.000000 6.679868 2.407203 4.244678 2.394839 6.391373 6.347665 2.614737 0.000000 5.717965 2.919095 5.748493 1.272852 4.947205 5.017022 1.498302 1.505558 0.000000 2.384877 4.826853 9.065249 4.241346 2.977932 1.418597 2.453478 5.053563 3.807632 0.000000 3.686331 4.027643 8.025323 2.853291 2.939546 2.510988 1.421048 3.868017 2.506473 1.409415 0.000000 1.408545 4.815376 8.951639 5.043253 4.382830 2.414956 2.819043 5.282255 4.315172 1.432774 2.449158 0.000000 3.759601 3.006920 6.562530 3.644916 5.365798 4.252177 1.415120 3.060192 2.542928 2.837462 2.456334 2.433925 0.000000 6.850912 1.399382 3.679059 3.636951 7.065269 6.812708 3.245082 1.432966 2.606925 5.501707 4.498119 5.526731 3.314365 0.000000 2.498007 4.025690 7.797308 4.811810 5.400403 3.724543 2.452646 4.465451 3.833390 2.472371 2.840809 1.408696 1.410539 4.588662 0.000000 7.840484 3.690620 3.745681 2.870903 7.354076 7.473207 3.773000 1.415097 2.494192 6.203723 4.975169 6.446232 4.185140 2.435554 5.585616 0.000000 8.079638 2.467803 2.370525 4.794611 8.460321 8.205192 4.612481 2.471460 3.883815 6.878696 5.900849 6.795466 4.514063 1.410787 5.735276 2.808662 0.000000 9.033698 3.746853 1.400697 5.035857 9.190828 9.079234 5.334642 2.847879 4.350008 7.738459 6.658245 7.707689 5.317043 2.446614 6.617512 2.426350 1.416047 0.000000 8.942821 4.238587 2.495368 4.247596 8.709991 8.769311 5.007927 2.478641 3.818835 7.460692 6.280759 7.571274 5.197661 2.841910 6.569877 1.408756 2.461497 1.416464 0.000000 3.997727 6.749430 11.047227 5.371542 1.265795 1.394826 4.511827 6.886760 5.465400 2.531892 3.096593 3.759097 5.284283 7.455150 4.987440 7.940390 8.864941 9.684135 9.284099 0.000000 1.464283 6.593512 10.518979 7.439994 6.398615 4.087802 5.143002 7.361403 6.617685 3.735175 4.908140 2.461978 4.313868 7.378714 2.904472 8.482969 8.462028 9.423434 9.449116 5.451470 0.000000 6.723216 1.464686 5.030344 5.452706 7.535465 6.988394 4.348992 3.749684 4.381737 5.842166 5.248532 5.668308 4.129093 2.456847 4.874823 4.888082 2.857131 4.271439 5.128874 7.712014 7.089608 0.000000 4.659919 8.167204 12.556963 6.869427 2.445142 2.458863 6.002786 8.411485 6.993199 3.836865 4.599485 4.831720 6.665976 8.942707 6.177411 9.466115 10.349500 11.200285 10.812017 1.528600 6.006836 9.033017 0.000000 11.353154 6.160242 1.466552 7.102390 11.494657 11.460819 7.682808 5.157483 6.613062 10.112706 9.011972 10.044087 7.618422 4.897415 8.888150 4.296837 3.717682 2.453037 2.890030 12.043263 11.645565 6.469270 13.567864 0.000000 4.554288 4.535998 8.368711 2.570158 2.253765 2.779770 2.181634 4.159418 2.702520 2.170687 1.091749 3.442549 3.444301 4.920862 3.932408 5.145754 6.312969 6.984489 6.497546 2.837450 5.868038 5.779028 4.356393 9.287655 0.000000 4.660480 2.802605 5.680272 3.965759 6.383822 5.346055 2.177521 2.720924 2.764375 3.931596 3.447038 3.425218 1.094153 2.800563 2.171435 3.699576 3.779390 4.512024 4.497571 6.364858 4.974763 3.846072 7.758265 6.726744 4.347172 0.000000 2.782422 4.533036 7.979701 5.760946 6.433730 4.595324 3.441453 5.111647 4.712324 3.466722 3.934467 2.180819 2.173189 5.067697 1.093755 6.157457 6.038004 6.917306 6.987331 5.924133 2.596348 5.166763 7.004262 9.075941 5.025974 2.497063 0.000000 8.008281 4.550317 4.657566 2.569824 7.150951 7.440769 3.955349 2.149033 2.630861 6.254028 4.989825 6.626005 4.542593 3.417936 5.896967 1.094986 3.903127 3.425033 2.174501 7.803329 8.736442 5.845003 9.306685 4.971667 5.027265 4.213489 6.540804 0.000000 8.478285 2.765520 2.527967 5.758625 9.122823 8.763134 5.353766 3.475534 4.797557 7.459937 6.593871 7.275967 5.118949 2.198116 6.198621 3.900194 1.092566 2.154572 3.432982 9.465993 8.755690 2.555435 10.910313 3.991694 7.053336 4.376967 6.388268 4.994549 0.000000 9.840567 5.330613 2.797154 4.902248 9.479288 9.628013 5.903945 3.458639 4.665231 8.339681 7.139132 8.472990 6.116195 3.934604 7.475667 2.171253 3.460548 2.197396 1.092860 10.099068 10.338543 6.200509 11.622325 2.598491 7.296324 5.409097 7.872571 2.502112 4.341925 0.000000 2.106849 6.666478 11.072139 6.149524 3.236625 1.023894 4.509395 7.107357 5.845275 2.056874 3.369165 2.479037 4.706455 7.483687 3.886478 8.255004 8.846332 9.765565 9.515746 2.081527 3.487423 7.481316 2.553988 12.148888 3.774812 5.777077 4.570500 8.258716 9.343647 10.387960 0.000000 2.128153 6.126707 10.065408 7.582612 6.851404 4.622454 5.198243 7.199603 6.632567 4.108030 5.145189 2.781195 4.236689 7.005176 2.888394 8.378750 7.998588 9.048922 9.236805 5.982995 1.106506 6.422249 6.622477 11.262349 6.147980 4.766259 2.391303 8.766977 8.167756 10.173621 4.122665 0.000000 2.127838 6.796608 10.331490 7.426687 6.856910 4.615667 5.194034 7.282996 6.602192 4.100936 5.133093 2.779185 4.240388 7.396964 2.889759 8.275458 8.419662 9.256517 9.207131 5.982821 1.106438 7.390186 6.619312 11.370585 6.127808 4.771145 2.391381 8.476432 8.774979 10.026805 4.111670 1.810520 0.000000 2.051024 7.599039 11.608591 8.365492 6.812705 4.466081 6.118420 8.415377 7.608106 4.434969 5.724009 3.338807 5.378584 8.436881 3.975808 9.546915 9.532787 10.514003 10.536376 5.735982 1.099790 8.039470 6.015035 12.743644 6.604886 6.070497 3.690842 9.769949 9.802228 11.424404 3.664280 1.805291 1.805323 0.000000 6.916470 2.135349 4.803398 6.099301 8.330158 7.549945 4.827551 4.147991 4.935881 6.338725 5.852048 5.929553 4.298146 2.796183 4.949383 5.160857 2.859465 4.222881 5.222375 8.408776 7.062522 1.107450 9.718272 6.256667 6.509950 3.800116 5.012299 6.168141 2.344644 6.256164 7.951563 6.313641 7.268043 8.029507 0.000000 6.236298 2.044535 6.129528 5.805264 7.155342 6.507146 4.457090 4.449891 4.767498 5.497180 5.102937 5.321964 4.249671 3.326465 4.733690 5.712719 3.928000 5.337994 6.109094 7.228572 6.624157 1.099610 8.449337 7.566076 5.644937 4.208438 5.042213 6.589822 3.649351 7.193708 6.927723 5.913744 7.075156 7.492097 1.806004 0.000000 7.740287 2.130579 4.756790 5.794912 8.077917 7.790119 5.097718 4.089806 4.864971 6.691162 5.970664 6.657439 5.066826 2.771059 5.912946 5.062526 2.833651 4.160588 5.127048 8.382074 8.167847 1.106992 9.708227 6.179996 6.350069 4.757608 6.252910 6.049386 2.358851 6.148301 8.348726 7.506620 8.483211 9.105550 1.809721 1.805816 0.000000 5.387012 8.899460 13.098907 7.136058 2.759337 3.181925 6.530035 8.886905 7.415813 4.487897 5.126007 5.525807 7.266060 9.557394 6.840834 9.829655 10.967834 11.718779 11.210495 2.155584 6.717422 9.863264 1.103824 14.028572 4.766122 8.346920 7.682703 9.550870 11.602567 11.950396 3.322653 7.433085 7.209841 6.707870 10.552956 9.349789 10.522145 0.000000 5.390207 8.418458 12.905306 7.304614 2.748766 3.194087 6.542257 8.830334 7.452097 4.500165 5.145720 5.532456 7.272588 9.273613 6.847470 9.925753 10.664845 11.569657 11.245405 2.155881 6.720427 9.183646 1.103646 13.954113 4.799232 8.353385 7.689554 9.815176 11.169697 12.082604 3.336036 7.217317 7.433258 6.708891 9.941578 8.530205 9.776637 1.776503 0.000000 4.189214 8.475055 12.948120 7.515544 3.366768 2.566922 6.341786 8.863607 7.491255 3.976555 5.006324 4.676856 6.786984 9.314602 6.078976 9.965324 10.708696 11.611614 11.286571 2.219213 5.401509 9.262835 1.103919 14.000051 4.985975 7.876396 6.774288 9.857928 11.219349 12.124373 2.206664 6.066320 6.061722 5.242861 9.857691 8.625047 10.019452 1.795455 1.796114 0.000000 11.199279 6.455654 2.133886 7.093813 11.542679 11.410730 7.626041 5.211580 6.606607 10.043121 8.981857 9.910653 7.479197 5.138990 8.716371 4.227716 4.099356 2.779721 2.876042 12.044948 11.437462 6.903209 13.566287 1.106975 9.307713 6.547642 8.852212 4.774953 4.510838 2.387166 12.068900 11.116695 11.063017 12.535996 6.621889 7.988105 6.775154 13.980713 14.033836 13.964196 0.000000 12.185379 6.885207 2.048906 8.148287 12.476304 12.392575 8.630692 6.133430 7.613873 11.035669 9.971253 10.906570 8.490890 5.713359 9.714085 5.360657 4.418736 3.327393 3.961638 13.004096 12.405765 6.997387 14.523245 1.099722 10.274913 7.563246 9.831039 6.066871 4.448993 3.692573 13.055092 11.956153 12.138906 13.499033 6.693372 8.093642 6.631793 15.019533 14.886580 14.933277 1.804964 0.000000 11.695084 6.413844 2.133235 6.897048 11.365224 11.556576 7.810125 5.210915 6.592587 10.258398 9.063986 10.341585 7.942363 5.122442 9.278571 4.223653 4.078739 2.773430 2.876643 12.018393 12.111928 6.827420 13.545127 1.106794 9.210337 7.146792 9.582735 4.764601 4.473982 2.397286 12.311784 11.781856 11.870520 13.207377 6.783931 7.902656 6.447246 13.956965 13.894529 14.057176 1.809760 1.805071 0.000000 0.4701258 0.1033092 0.0935141 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= 263 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13429 LenP2D= 41545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.82D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1126.26811862985 -1126.18409801796 0.084020611891 -1126.52076052237 -0.336662504404 -1126.63583715631 -0.115076633946 -1126.69423627434 -0.058399118031 -1126.69794375990 -0.003707485554 -1126.69878692593 -0.000843166032 -1126.69889009025 -0.000103164324 -1126.69891186307 -0.000021772821 -1126.69901977493 -0.000107911857 -1126.69901992015 -0.000000145219 -1126.69902008509 -0.000000164944 -1126.69902022373 -0.000000138637 -1126.69902026240 -0.000000038669 -1126.69902026407 -0.000000001674 -1126.69902026419 -0.000000000112 -1126.69902026414 0.000000000045 -1126.69902026 17 1.123258811292e+03 -6.604396521179e+03 2.368630748657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.12732652e-01 1.99619545e+00 -1.23153792e+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 35 36 37 38 39 40 41 42 43 8 8 8 8 8 7 6 6 6 6 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 0.024078904 -0.001861075 -0.035615079 0.032810257 -0.000177919 0.013441869 -0.026209389 0.022358330 0.009971044 0.009798467 -0.031852217 0.029450269 -0.037226184 -0.028608605 0.020027216 0.008191757 0.001355856 -0.001044363 -0.000668488 0.010227244 -0.010782935 0.048584363 0.001057068 0.004303317 -0.012892369 0.002284639 0.005185368 0.002651262 -0.024481165 0.009904277 -0.012795393 -0.005936924 0.004943262 -0.021443972 0.007248128 0.006320482 -0.006390544 0.015235269 -0.009498881 -0.040386907 0.010704123 -0.006558963 -0.006783123 0.004596860 0.001032234 -0.011366742 -0.002741060 -0.009074614 -0.022161266 0.005153397 -0.004396803 0.015288579 -0.013061070 -0.006158988 0.010094744 -0.018645119 -0.012521117 0.031820870 0.023531432 -0.017039239 0.009686586 0.012682877 0.009149467 0.001164798 0.014923604 0.016167238 0.006251490 -0.000683626 -0.000398561 -0.017212469 -0.002547304 -0.010634756 0.006936541 -0.006193377 0.002560834 -0.007277516 -0.001127138 0.001356130 0.002814077 0.005082383 -0.002998226 0.005099523 -0.002606888 -0.000830153 -0.001785085 0.003194818 0.002800180 -0.005664436 -0.000935259 -0.003346637 0.003714840 0.001006254 -0.004177234 0.003083867 -0.002413200 0.009817245 -0.003750495 0.006036925 0.005961067 0.002912709 0.001308655 -0.004785385 -0.006837908 0.002940517 -0.005866018 0.006069210 -0.000174509 0.003021992 -0.008515364 -0.002148441 -0.001082088 0.005225306 0.000394684 -0.007012315 -0.000137026 -0.002960559 0.001256715 0.007418205 0.004693908 0.001547128 0.006444136 -0.003052221 -0.005748755 -0.004727516 0.004209176 0.002057268 0.004091702 -0.008018470 -0.000703494 0.048584363 0.012949887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.74927139610 -1126.74928486309 -0.000013466988 -1126.74928468598 0.000000177113 -1126.74928488977 -0.000000203792 -1126.74928489255 -0.000000002781 -1126.74928489369 -0.000000001145 -1126.74928489378 -0.000000000084 -1126.74928489378 -0.000000000002 -1126.74928489380 -0.000000000016 -1126.74928489 9 1.121416139621e+03 -6.548904678264e+03 2.342318755218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 -18.812850 -18.799732 -18.795766 -18.732294 -18.727530 -14.034491 -10.000402 -9.974399 -9.974319 -9.973728 -9.972064 -9.967007 -9.955738 -9.953298 -9.952103 -9.912243 -9.910564 -9.908630 -9.907523 -9.906461 -9.905639 -9.905318 -9.899483 -9.896444 -0.987025 -0.975654 -0.973395 -0.942133 -0.926246 -0.856136 -0.780208 -0.775099 -0.709367 -0.697797 -0.688567 -0.687173 -0.661214 -0.650999 -0.641656 -0.636497 -0.582694 -0.570158 -0.548660 -0.542765 -0.518998 -0.511562 -0.494085 -0.484366 -0.464701 -0.452439 -0.441899 -0.435388 -0.429132 -0.421872 -0.419819 -0.416588 -0.411549 -0.398866 -0.398098 -0.393877 -0.390864 -0.383154 -0.375135 -0.367256 -0.361270 -0.357271 -0.351731 -0.345230 -0.342291 -0.337000 -0.333393 -0.320406 -0.316429 -0.312826 -0.304473 -0.296010 -0.288229 -0.285778 -0.274655 -0.261878 -0.260601 -0.213163 -0.208748 -0.196491 -0.195154 -0.185503 -0.181767 -0.081335 -0.045765 -0.035955 -0.026240 -0.002407 0.021250 0.025734 0.037314 0.042498 0.075620 0.081727 0.082761 0.089349 0.095233 0.101207 0.104542 0.112669 0.123540 0.138430 0.141395 0.145724 0.151800 0.154384 0.155433 0.158965 0.159908 0.164020 0.165582 0.169657 0.173047 0.175063 0.180957 0.186889 0.190630 0.198437 0.202539 0.210045 0.216746 0.222031 0.226453 0.229192 0.238784 0.242926 0.250153 0.253678 0.256951 0.267894 0.270961 0.276309 0.280229 0.281780 0.284220 0.293201 0.297544 0.301187 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2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13228 0.85944 0.93767 0.90437 1.12874 1.02432 1.28741 0.35474 0.21616 0.46577 1.13233 0.85934 0.94473 0.90794 1.17274 1.16061 1.09743 0.37737 0.33162 0.27948 1.13233 0.85936 0.94540 0.90171 0.98619 1.22651 1.21650 0.18476 0.41892 0.39635 1.13255 0.85914 0.97511 0.87924 1.34057 1.05795 0.96104 0.44192 0.22058 0.35404 1.13252 0.85920 0.97338 0.86309 1.21449 1.10630 1.05754 0.35566 0.29879 0.38719 1.15914 0.83111 0.82546 0.73646 0.98466 1.01209 1.12631 0.19001 0.15345 0.42744 1.17434 0.81384 0.75164 0.46313 0.90247 0.90330 0.80630 -0.15746 -0.24086 0.15446 1.17427 0.81387 0.74358 0.46910 0.90157 0.86367 0.86537 -0.05710 0.01650 0.04367 1.17458 0.81367 0.78405 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0.22586 0.06875 0.17552 1.17435 0.81430 0.74867 0.69000 0.95489 0.83959 0.84055 0.20958 0.12889 0.13745 1.17420 0.81431 0.72655 0.71667 0.86499 0.93479 0.93607 0.15356 0.22349 0.23929 1.17435 0.81431 0.74878 0.68790 0.83880 0.92246 0.87329 0.15296 0.17716 0.14524 0.49986 0.15518 0.51541 0.23917 0.51560 0.24548 0.51154 0.22096 0.51052 0.22551 0.51488 0.24010 0.48688 0.17508 0.51140 0.26093 0.51119 0.25930 0.51281 0.24356 0.51190 0.27060 0.51265 0.23797 0.51109 0.26003 0.50386 0.23989 0.50401 0.24068 0.51135 0.27395 0.51161 0.26463 0.51297 0.24177 0.51140 0.26195 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 37 38 39 40 41 42 43 O O O O O N C C C C 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 -0.310908 -0.263592 -0.268034 -0.222148 -0.248158 -0.446126 0.428841 0.165489 -0.005720 0.296711 -0.480484 0.147965 -0.372814 0.247038 -0.347895 -0.343405 -0.511824 0.340386 -0.392431 0.209998 -0.527787 -0.538273 -0.783925 -0.535250 0.344959 0.245417 0.238917 0.267501 0.263970 0.245026 0.338040 0.227670 0.229510 0.243637 0.217506 0.249387 0.228872 0.256254 0.255311 0.214703 0.223757 0.245260 0.226650 0.00000 -3.27471421e-01 3.25953390e+00 -4.56194549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8323 8.2849 -1.1595 8.4070 -91.1318 -142.0911 -133.0487 20.0707 5.2592 4.1605 30.9587 -20.0006 -10.9581 20.0707 5.2592 4.1605 -34.3941 143.5816 57.9140 1.9719 17.9256 -45.6034 -37.0360 21.7065 -3.5767 -31.6957 -9250.3240 -2150.5942 -954.3764 283.3263 115.1274 203.4976 28.5152 -472.9212 66.6668 -2207.1773 -1972.1808 -491.4278 70.9021 -257.8678 -1.3750 0 -1126.7492849 3.773E-9 4.524E-6 23.017062,-14.8699517,-8.1471104,14.9220628,3.9100754,3.0932588 C01 [X(C18H19N1O5)] -0.3274714 3.2595339 -0.4561945 @ 0.000006201 -0.000000051 0.000000545 -0.000003926 0.000011712 -0.000012276 0.000002117 -0.000006887 0.000002974 -0.000003208 -0.000005901 -0.000000234 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-0.000001525 -0.000000005 -0.000002083 -0.000001714 0.000000987 -0.000001839 -0.000000266 -0.000001037 -0.000001139 -0.000000851 0.000002782 0.000002510 0.000000399 -0.000000667 0.000001246 -0.000000921 0.000000075 0.000002071 -0.000002485 -0.000001973 0.000003040 0.000003187 -0.000000629 0.000002430 0.000000130 -0.000005926 0.000000896 -0.000003384 0.000000445 -0.000000570 0.000001450 0.000001497 0.000001044 0.000000298 -0.000000800 0.000001002 0.000001931 310.1962999999998 AuxInfo=1/0/N:23,24,21,22,13,19,16,15,11,17,20,7,18,8,10,12,14,9,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s7s10;s1s10;s7;s2s8;s12s13;s8;s14;s3s17;s16s18;s5s6;s1;s2;s20;s3;s11;s13;s15;s16;s17;s19;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000053186 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:23,24,21,22,13,19,16,15,11,17,20,7,18,8,10,12,14,9,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s7s10;s1s10;s7;s2s8;s12s13;s8;s14;s3s17;s16s18;s5s6;s1;s2;s20;s3;s11;s13;s15;s16;s17;s19;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23436.inp" -scrdir="/scratch/" chk=000053186-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 000053186 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 16 16 16 16 16 14 12 12 12 12 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 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000132 0.000037 0.074464 0.026330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.193478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.4205263129 278 652 278 87 87 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 43 43 43 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 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:23,24,21,22,13,19,16,15,11,17,20,7,18,8,10,12,14,9,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s7s10;s1s10;s7;s2s8;s12s13;s8;s14;s3s17;s16s18;s5s6;s1;s2;s20;s3;s11;s13;s15;s16;s17;s19;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.045986 0.000000 10.237747 4.837930 0.000000 6.393558 4.021040 6.417747 0.000000 4.935828 6.484266 10.563650 4.619936 0.000000 2.625430 6.061875 10.415912 5.222201 2.347302 0.000000 4.223451 3.004212 6.690786 2.402825 4.313139 3.788670 0.000000 6.679868 2.407202 4.244678 2.394839 6.391373 6.347664 2.614737 0.000000 5.717965 2.919095 5.748493 1.272852 4.947205 5.017021 1.498302 1.505558 0.000000 2.384878 4.826853 9.065250 4.241347 2.977932 1.418596 2.453478 5.053563 3.807632 0.000000 3.686332 4.027643 8.025322 2.853291 2.939546 2.510988 1.421048 3.868016 2.506472 1.409415 0.000000 1.408545 4.815376 8.951639 5.043254 4.382830 2.414956 2.819043 5.282255 4.315172 1.432775 2.449159 0.000000 3.759601 3.006920 6.562530 3.644916 5.365799 4.252177 1.415120 3.060192 2.542928 2.837463 2.456335 2.433925 0.000000 6.850912 1.399382 3.679059 3.636950 7.065269 6.812708 3.245082 1.432966 2.606926 5.501707 4.498119 5.526732 3.314366 0.000000 2.498007 4.025689 7.797308 4.811810 5.400402 3.724542 2.452646 4.465450 3.833389 2.472371 2.840809 1.408696 1.410539 4.588662 0.000000 7.840484 3.690620 3.745680 2.870903 7.354077 7.473207 3.773000 1.415098 2.494193 6.203723 4.975169 6.446233 4.185140 2.435554 5.585616 0.000000 8.079638 2.467802 2.370525 4.794611 8.460321 8.205191 4.612481 2.471460 3.883815 6.878696 5.900849 6.795466 4.514063 1.410787 5.735276 2.808662 0.000000 9.033698 3.746853 1.400697 5.035856 9.190828 9.079233 5.334641 2.847879 4.350009 7.738459 6.658244 7.707689 5.317043 2.446614 6.617512 2.426349 1.416046 0.000000 8.942821 4.238587 2.495368 4.247595 8.709991 8.769310 5.007927 2.478642 3.818836 7.460693 6.280759 7.571275 5.197661 2.841911 6.569877 1.408756 2.461498 1.416465 0.000000 3.997727 6.749431 11.047226 5.371542 1.265795 1.394826 4.511826 6.886760 5.465399 2.531892 3.096593 3.759097 5.284283 7.455150 4.987440 7.940391 8.864940 9.684135 9.284099 0.000000 1.464283 6.593512 10.518979 7.439995 6.398615 4.087802 5.143002 7.361403 6.617685 3.735176 4.908141 2.461978 4.313868 7.378714 2.904472 8.482969 8.462028 9.423434 9.449116 5.451471 0.000000 6.723216 1.464686 5.030344 5.452706 7.535465 6.988393 4.348992 3.749684 4.381737 5.842166 5.248532 5.668308 4.129093 2.456846 4.874823 4.888082 2.857131 4.271438 5.128874 7.712014 7.089608 0.000000 4.659919 8.167203 12.556962 6.869427 2.445142 2.458863 6.002785 8.411485 6.993198 3.836865 4.599485 4.831719 6.665976 8.942707 6.177410 9.466115 10.349500 11.200284 10.812017 1.528600 6.006835 9.033016 0.000000 11.353154 6.160241 1.466552 7.102389 11.494657 11.460818 7.682808 5.157483 6.613062 10.112706 9.011971 10.044087 7.618421 4.897415 8.888150 4.296836 3.717682 2.453038 2.890030 12.043262 11.645565 6.469270 13.567864 0.000000 4.554289 4.535998 8.368711 2.570159 2.253764 2.779770 2.181634 4.159418 2.702520 2.170687 1.091750 3.442550 3.444302 4.920863 3.932408 5.145755 6.312969 6.984489 6.497546 2.837449 5.868039 5.779028 4.356392 9.287655 0.000000 4.660480 2.802605 5.680273 3.965759 6.383822 5.346055 2.177521 2.720924 2.764374 3.931596 3.447038 3.425218 1.094152 2.800563 2.171435 3.699575 3.779390 4.512024 4.497571 6.364858 4.974764 3.846071 7.758265 6.726744 4.347172 0.000000 2.782422 4.533036 7.979702 5.760947 6.433730 4.595324 3.441454 5.111647 4.712325 3.466723 3.934468 2.180819 2.173189 5.067697 1.093756 6.157457 6.038004 6.917306 6.987332 5.924133 2.596348 5.166763 7.004262 9.075941 5.025975 2.497064 0.000000 8.008281 4.550317 4.657565 2.569824 7.150951 7.440769 3.955349 2.149033 2.630861 6.254029 4.989825 6.626006 4.542594 3.417936 5.896967 1.094986 3.903127 3.425033 2.174501 7.803329 8.736443 5.845002 9.306685 4.971667 5.027266 4.213489 6.540805 0.000000 8.478285 2.765520 2.527967 5.758625 9.122823 8.763134 5.353767 3.475534 4.797557 7.459937 6.593871 7.275967 5.118949 2.198116 6.198620 3.900194 1.092567 2.154572 3.432982 9.465993 8.755690 2.555435 10.910313 3.991694 7.053336 4.376967 6.388268 4.994549 0.000000 9.840567 5.330613 2.797154 4.902248 9.479288 9.628012 5.903946 3.458639 4.665232 8.339681 7.139131 8.472991 6.116195 3.934604 7.475667 2.171253 3.460548 2.197396 1.092860 10.099068 10.338544 6.200509 11.622325 2.598491 7.296324 5.409097 7.872571 2.502112 4.341925 0.000000 2.106849 6.666478 11.072139 6.149524 3.236626 1.023895 4.509395 7.107357 5.845274 2.056874 3.369166 2.479037 4.706455 7.483687 3.886478 8.255004 8.846332 9.765565 9.515747 2.081527 3.487423 7.481316 2.553988 12.148888 3.774812 5.777077 4.570500 8.258716 9.343647 10.387961 0.000000 2.128152 6.126707 10.065408 7.582611 6.851404 4.622454 5.198243 7.199603 6.632566 4.108030 5.145189 2.781194 4.236688 7.005176 2.888394 8.378750 7.998588 9.048921 9.236805 5.982995 1.106506 6.422249 6.622476 11.262348 6.147980 4.766259 2.391302 8.766976 8.167756 10.173621 4.122665 0.000000 2.127839 6.796607 10.331490 7.426688 6.856911 4.615668 5.194035 7.282996 6.602192 4.100937 5.133093 2.779185 4.240388 7.396964 2.889760 8.275458 8.419662 9.256517 9.207131 5.982821 1.106439 7.390185 6.619312 11.370584 6.127809 4.771145 2.391380 8.476432 8.774978 10.026805 4.111670 1.810519 0.000000 2.051024 7.599039 11.608591 8.365492 6.812705 4.466082 6.118420 8.415377 7.608105 4.434969 5.724010 3.338806 5.378584 8.436881 3.975808 9.546915 9.532787 10.514003 10.536376 5.735982 1.099790 8.039469 6.015036 12.743644 6.604886 6.070497 3.690842 9.769950 9.802227 11.424404 3.664280 1.805291 1.805323 0.000000 6.916470 2.135349 4.803398 6.099300 8.330158 7.549945 4.827552 4.147990 4.935881 6.338726 5.852048 5.929553 4.298146 2.796183 4.949384 5.160857 2.859464 4.222880 5.222375 8.408776 7.062522 1.107450 9.718271 6.256666 6.509950 3.800116 5.012300 6.168141 2.344643 6.256164 7.951563 6.313641 7.268043 8.029507 0.000000 6.236298 2.044536 6.129528 5.805265 7.155342 6.507146 4.457091 4.449891 4.767498 5.497180 5.102937 5.321965 4.249671 3.326465 4.733690 5.712720 3.928000 5.337994 6.109095 7.228572 6.624157 1.099610 8.449336 7.566076 5.644937 4.208438 5.042213 6.589822 3.649351 7.193709 6.927723 5.913743 7.075156 7.492097 1.806004 0.000000 7.740286 2.130579 4.756790 5.794911 8.077917 7.790119 5.097718 4.089806 4.864970 6.691162 5.970664 6.657439 5.066826 2.771059 5.912945 5.062527 2.833650 4.160588 5.127048 8.382074 8.167847 1.106992 9.708226 6.179996 6.350069 4.757608 6.252910 6.049386 2.358851 6.148301 8.348726 7.506620 8.483211 9.105549 1.809721 1.805816 0.000000 5.387012 8.899459 13.098906 7.136058 2.759336 3.181925 6.530034 8.886904 7.415812 4.487897 5.126007 5.525807 7.266061 9.557393 6.840833 9.829655 10.967833 11.718778 11.210495 2.155584 6.717422 9.863263 1.103824 14.028571 4.766121 8.346920 7.682703 9.550870 11.602566 11.950396 3.322653 7.433085 7.209842 6.707871 10.552956 9.349789 10.522145 0.000000 5.390208 8.418458 12.905306 7.304615 2.748766 3.194088 6.542258 8.830334 7.452097 4.500165 5.145721 5.532457 7.272589 9.273614 6.847470 9.925753 10.664845 11.569657 11.245406 2.155882 6.720427 9.183646 1.103646 13.954113 4.799232 8.353385 7.689555 9.815177 11.169698 12.082605 3.336036 7.217317 7.433259 6.708892 9.941578 8.530206 9.776637 1.776503 0.000000 4.189214 8.475054 12.948120 7.515544 3.366768 2.566922 6.341786 8.863606 7.491254 3.976554 5.006324 4.676856 6.786983 9.314602 6.078976 9.965323 10.708695 11.611613 11.286571 2.219213 5.401509 9.262835 1.103918 14.000050 4.985975 7.876395 6.774288 9.857928 11.219349 12.124372 2.206664 6.066320 6.061723 5.242861 9.857691 8.625046 10.019452 1.795455 1.796114 0.000000 11.199279 6.455654 2.133886 7.093812 11.542678 11.410729 7.626041 5.211580 6.606607 10.043121 8.981856 9.910653 7.479196 5.138990 8.716370 4.227716 4.099356 2.779721 2.876042 12.044948 11.437462 6.903209 13.566286 1.106975 9.307713 6.547642 8.852212 4.774953 4.510838 2.387166 12.068900 11.116695 11.063016 12.535995 6.621889 7.988105 6.775154 13.980712 14.033836 13.964195 0.000000 12.185379 6.885207 2.048906 8.148287 12.476304 12.392575 8.630693 6.133431 7.613873 11.035669 9.971253 10.906570 8.490890 5.713359 9.714085 5.360656 4.418736 3.327394 3.961638 13.004096 12.405765 6.997387 14.523244 1.099722 10.274913 7.563246 9.831039 6.066871 4.448993 3.692573 13.055092 11.956153 12.138905 13.499033 6.693371 8.093642 6.631794 15.019532 14.886581 14.933276 1.804963 0.000000 11.695083 6.413844 2.133235 6.897048 11.365225 11.556575 7.810125 5.210916 6.592587 10.258398 9.063985 10.341586 7.942363 5.122442 9.278571 4.223653 4.078739 2.773430 2.876643 12.018392 12.111928 6.827420 13.545127 1.106793 9.210338 7.146791 9.582735 4.764601 4.473981 2.397286 12.311784 11.781855 11.870520 13.207377 6.783930 7.902656 6.447246 13.956965 13.894529 14.057176 1.809760 1.805071 0.000000 C18H19NO5 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 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:23,24,21,22,13,19,16,15,11,17,20,7,18,8,10,12,14,9,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7s8;s6;s7s10;s1s10;s7;s2s8;s12s13;s8;s14;s3s17;s16s18;s5s6;s1;s2;s20;s3;s11;s13;s15;s16;s17;s19;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4701258 0.1033092 0.0935141 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= 16653 NPrTT= 85639 LenC2= 13429 LenP2D= 41545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.82D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1126.32681669828 -1126.05278833707 0.274028361214 -1126.53369124313 -0.480902906063 -1126.68127040280 -0.147579159669 -1126.73344428963 -0.052173886827 -1126.74645014973 -0.013005860109 -1126.74890551274 -0.002455363005 -1126.74914825161 -0.000242738866 -1126.74919831286 -0.000050061259 -1126.74920362336 -0.000005310495 -1126.74924248030 -0.000038856943 -1126.74924263096 -0.000000150661 -1126.74924291418 -0.000000283218 -1126.74924310160 -0.000000187423 -1126.74924313151 -0.000000029905 -1126.74924313324 -0.000000001730 -1126.74924313333 -0.000000000093 -1126.74924313340 -0.000000000070 -1126.74924313342 -0.000000000014 -1126.74924313 19 1.121416252128e+03 -6.548904976543e+03 2.342318954969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873912. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 7.64D+02 1.18D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.78D+02 3.72D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 7.52D-01 8.23D-02. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.83D-04 1.60D-03. 100 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.52D-08 2.10D-05. 13 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.46D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.23D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.793 2.498 222.093 18.249 6.767 147.436 597.840 0.486 485.385 34.464 23.286 253.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4383.900S 2017-05-18T01:05:25.000+02:00 -18.81285 -18.79973 -18.79577 -18.73229 -18.72753 -14.03449 -10.00040 -9.97440 -9.97432 -9.97372 -9.97206 -9.96701 -9.95574 -9.95330 -9.95211 -9.91223 -9.91057 -9.90863 -9.90752 -9.90646 -9.90563 -9.90532 -9.89949 -9.89644 -0.98702 -0.97565 -0.97339 -0.94213 -0.92624 -0.85614 -0.78021 -0.77510 -0.70937 -0.69780 -0.68857 -0.68717 -0.66121 -0.65100 -0.64166 -0.63650 -0.58269 -0.57016 -0.54866 -0.54276 -0.51900 -0.51156 -0.49408 -0.48437 -0.46470 -0.45244 -0.44190 -0.43539 -0.42913 -0.42187 -0.41982 -0.41659 -0.41155 -0.39887 -0.39810 -0.39388 -0.39086 -0.38315 -0.37513 -0.36726 -0.36127 -0.35727 -0.35173 -0.34523 -0.34229 -0.33700 -0.33339 -0.32040 -0.31643 -0.31282 -0.30447 -0.29601 -0.28823 -0.28578 -0.27465 -0.26188 -0.26060 -0.21316 -0.20875 -0.19649 -0.19516 -0.18550 -0.18176 -0.08133 -0.04576 -0.03596 -0.02624 -0.00241 0.02125 0.02574 0.03733 0.04250 0.07562 0.08173 0.08278 0.08936 0.09524 0.10120 0.10454 0.11267 0.12354 0.13844 0.14140 0.14572 0.15181 0.15438 0.15543 0.15897 0.15991 0.16403 0.16559 0.16967 0.17302 0.17507 0.18097 0.18690 0.19064 0.19844 0.20255 0.21006 0.21675 0.22204 0.22648 0.22923 0.23882 0.24293 0.25018 0.25365 0.25698 0.26789 0.27096 0.27636 0.28023 0.28180 0.28423 0.29322 0.29755 0.30122 0.30453 0.30682 0.31506 0.32198 0.32891 0.33421 0.33945 0.35023 0.35250 0.35700 0.36096 0.37186 0.37859 0.38175 0.38471 0.38674 0.39318 0.40104 0.41002 0.41067 0.41522 0.41972 0.42644 0.42747 0.43257 0.43864 0.44044 0.45666 0.46888 0.47695 0.48495 0.48793 0.51217 0.51623 0.52155 0.53058 0.53535 0.55315 0.56288 0.56985 0.59691 0.60709 0.61145 0.61593 0.62033 0.63627 0.64412 0.66811 0.67565 0.67658 0.69960 0.71041 0.73194 0.75500 0.76165 0.77084 0.77998 0.78750 0.79426 0.80960 0.80998 0.81866 0.83553 0.84605 0.85430 0.86700 0.87343 0.89463 0.90525 0.92530 0.94150 0.94746 0.95358 0.95856 0.98147 0.99498 1.01114 1.01781 1.03696 1.03902 1.04861 1.05722 1.05840 1.06185 1.06580 1.07297 1.07816 1.09316 1.10194 1.12716 1.13498 1.14130 1.14548 1.16629 1.18311 1.18883 1.21655 1.22040 1.24277 1.26584 1.29954 1.32047 1.35789 1.39585 1.45387 1.45785 1.50759 1.68358 1.68799 1.75789 1.78224 1.82981 22.26159 22.40251 22.42790 22.50047 22.50698 22.51199 22.53682 22.56646 22.58342 22.59705 22.61531 22.65482 22.68799 22.68963 22.71998 22.74394 22.78947 22.79971 31.50473 41.54035 41.54355 41.55273 41.56795 41.57669 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 37 38 39 40 41 42 43 O O O O O N C C C C 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 -0.310874 -0.263615 -0.268081 -0.222224 -0.248171 -0.446100 0.428762 0.165394 -0.005504 0.296761 -0.480609 0.147925 -0.372725 0.247178 -0.347853 -0.343389 -0.511911 0.340481 -0.392354 0.209993 -0.527805 -0.538278 -0.783984 -0.535171 0.344919 0.245385 0.238912 0.267467 0.263965 0.244966 0.338028 0.227664 0.229518 0.243639 0.217484 0.249392 0.228893 0.256282 0.255333 0.214717 0.223710 0.245255 0.226622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N C C C C C C C C C C C C C C C C C C -0.310874 -0.263615 -0.268081 -0.222224 -0.248171 -0.108072 0.428762 0.165394 -0.005504 0.296761 -0.135690 0.147925 -0.127340 0.247178 -0.108941 -0.075922 -0.247946 0.340481 -0.147388 0.209993 0.173017 0.157491 -0.057652 0.160417 0.00000 -3.23549122e-01 3.28550670e+00 -2.02842479e-01 3.70793008e+02 2.49817537e+00 2.22093325e+02 1.82494893e+01 6.76653921e+00 1.47435615e+02 -8.2979 -4.9683 -0.0008 -0.0006 -0.0005 3.6840 18.9120 24.2959 39.1551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8337 24.2566 39.0656 59.9085 65.7949 74.7655 83.7130 93.2868 96.2742 101.2561 122.2196 139.8314 146.8428 165.8870 191.3551 199.5460 211.5702 221.3768 235.4219 247.5475 269.2322 282.2144 293.2832 306.5401 335.8560 343.4240 364.0052 415.0066 449.3137 456.7262 469.3459 491.3303 526.4306 536.9113 563.3411 573.5824 592.4139 614.6601 623.9619 649.3905 652.9051 700.6995 709.4237 721.0590 747.4442 767.2897 770.2551 802.3317 815.5125 835.9005 845.1325 881.2778 932.8024 939.9082 950.6135 960.6137 976.5165 984.8530 993.8814 1007.5623 1018.6744 1040.4363 1102.2911 1109.6972 1111.9856 1116.5008 1124.7810 1142.0092 1147.5800 1156.2047 1160.0536 1178.1533 1202.2545 1219.8693 1244.0109 1255.9881 1264.8334 1277.4051 1295.9949 1375.8181 1387.0951 1391.7591 1412.4819 1426.6312 1433.6661 1438.9766 1446.8654 1450.6973 1465.7219 1465.8494 1467.0013 1467.7364 1468.6188 1469.7448 1472.9802 1481.7013 1490.8883 1518.4720 1532.9029 1570.7200 1596.5526 1608.8333 1616.3443 1625.1881 2962.2468 2965.2855 2969.1799 2994.7672 3051.5688 3055.6587 3061.0442 3096.6838 3098.0499 3127.3170 3128.2311 3128.6318 3147.1560 3150.1898 3168.0366 3175.0354 3178.9157 3192.1763 3515.5682 5.8317 4.6893 4.4622 2.4906 1.7069 3.5878 3.3021 3.2738 4.2838 3.3262 4.5454 4.5342 4.5339 3.5780 3.3830 1.6831 1.5144 1.4103 5.6262 2.3404 1.6650 3.3579 5.2361 5.8388 4.0095 4.9276 6.1992 4.3182 4.5089 3.2677 3.9366 4.6970 5.5056 6.0804 4.4860 4.7714 4.2271 4.4337 4.4911 4.9301 4.9148 3.3436 3.2918 1.4486 3.0572 4.1637 3.2333 1.5073 2.1113 4.2672 1.7946 6.2053 5.6620 1.4034 1.4059 1.4871 2.3572 7.9009 8.4254 2.2576 2.7043 1.6338 2.7728 1.2604 1.2590 1.2580 1.9415 1.4963 1.4905 1.3745 1.5816 1.7786 2.0286 2.5361 2.7143 2.1483 2.6909 1.6851 2.1487 6.0494 1.2470 6.0487 2.6580 2.0769 1.2160 1.6548 1.5655 1.0454 1.0510 1.0502 1.4756 1.0714 1.1709 1.1200 1.0617 1.3933 2.1949 2.8226 7.4934 7.8876 7.5728 6.4672 6.4704 5.2835 1.0327 1.0326 1.0322 1.0359 1.1039 1.1042 1.1045 1.0991 1.0997 1.1000 1.1004 1.0997 1.0872 1.0885 1.0961 1.0945 1.0913 1.0926 1.0764 0.0012 0.0016 0.0040 0.0053 0.0044 0.0118 0.0136 0.0168 0.0234 0.0201 0.0400 0.0522 0.0576 0.0580 0.0730 0.0395 0.0399 0.0407 0.1837 0.0845 0.0711 0.1576 0.2654 0.3233 0.2665 0.3424 0.4840 0.4382 0.5363 0.4016 0.5109 0.6681 0.8990 1.0327 0.8388 0.9249 0.8741 0.9869 1.0302 1.2249 1.2344 0.9672 0.9761 0.4438 1.0063 1.4443 1.1302 0.5717 0.8273 1.7567 0.7552 2.8395 2.9027 0.7305 0.7485 0.8085 1.3244 4.5151 4.9036 1.3503 1.6534 1.0420 1.9850 0.9145 0.9172 0.9239 1.4472 1.1498 1.1565 1.0826 1.2540 1.4546 1.7276 2.2235 2.4749 1.9967 2.5364 1.6201 2.1263 6.7466 1.4136 6.9031 3.1245 2.4905 1.4726 2.0188 1.9309 1.2962 1.3303 1.3295 1.8710 1.3599 1.4879 1.4254 1.3573 1.8023 2.8744 3.8345 10.3742 11.4655 11.3730 9.8625 9.9598 8.2221 5.3391 5.3494 5.3616 5.4739 6.0567 6.0745 6.0973 6.2097 6.2185 6.3384 6.3446 6.3421 6.3447 6.3642 6.4817 6.5008 6.4975 6.5600 7.8381 1.0730 1.1969 2.9406 5.9126 0.0421 1.8924 0.7219 8.1306 5.8399 2.5346 4.8071 4.4595 2.7586 1.8558 1.5535 1.2916 2.8375 0.8912 11.0899 1.5584 0.9151 3.5861 1.8729 3.0715 0.1580 0.0824 2.9804 2.3339 6.9196 6.0066 7.1294 3.2013 45.9242 18.7384 25.6912 5.2448 15.7364 3.4132 6.7526 1.5270 1.4380 7.3519 3.8477 73.5086 17.8556 8.4934 25.0471 15.7326 29.2677 32.5638 49.5566 27.1377 5.0191 0.2981 2.7132 22.6812 48.7246 20.9315 56.7207 9.8710 65.9044 14.7913 36.9096 0.0792 0.1366 0.5549 286.8867 24.1995 27.4864 10.4352 29.3178 77.7656 52.2913 69.9011 119.0257 320.3909 73.5474 12.1615 297.4989 49.2168 79.5205 14.9504 39.5957 229.9772 1.9493 106.1491 21.9372 14.1407 16.0402 13.0928 129.2108 29.0065 71.4515 32.5390 39.0687 27.8745 10.3296 196.8033 304.4190 126.4327 52.6726 159.4715 256.4082 123.8109 58.4502 79.0269 68.7098 15.5272 37.0285 45.2263 39.2693 13.0330 15.3927 26.4348 23.4984 15.7996 7.2192 1.1097 11.4468 12.3193 3.2782 11.6306 44.7448 8 8 8 8 8 7 6 6 6 6 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 0.00 -0.01 -0.01 -0.09 0.06 0.07 -0.02 0.01 -0.15 0.02 -0.02 0.24 0.07 -0.04 -0.14 0.03 -0.02 -0.07 0.01 0.00 0.12 0.00 0.00 0.09 0.01 0.00 0.16 0.02 -0.01 0.01 0.02 0.00 0.06 0.00 0.00 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