Gaussian 09 GINC-KIMIK2103 CBGUSER 000142566 EM64L-G09RevD.01 17-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 168.14979999999997 0 1 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,3,4,7,6,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:34CCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s6;s7;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23127.inp" -scrdir="/scratch/" chk=000142566.chk nprocshared=8 mem=21GB #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 000142566 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 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 1 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 2 3 4 15 8 9 10 5 16 17 6 18 19 7 20 21 7 11 12 22 23 24 25 26 27 28 29 30 13 31 14 32 14 33 34 1.5271 1.5314 1.5361 1.1001 1.5381 1.5382 1.5381 1.528 1.0959 1.0933 1.509 1.0963 1.0927 1.5074 1.0969 1.0974 1.4065 1.4034 1.4034 1.0948 1.0965 1.0957 1.0926 1.0986 1.0929 1.0957 1.0968 1.0945 1.3945 1.0874 1.3944 1.0874 1.3915 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 5 5 16 1 1 1 6 6 18 3 3 3 7 7 20 4 4 7 5 5 6 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 6 6 13 7 7 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 15 4 15 15 8 9 10 9 10 10 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 11 11 6 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 14 33 33 13 34 34 110.9724 110.6352 109.2125 109.7265 107.9467 108.2649 109.7617 109.7674 109.7573 109.182 109.1732 109.181 110.5362 111.3307 112.8092 107.3646 107.115 107.4267 113.4161 109.5526 112.7641 107.6047 105.2582 107.948 113.3361 108.7427 109.258 109.8194 108.0106 107.5121 121.5631 118.9953 119.3832 121.5188 119.0247 119.3992 112.611 110.7506 111.2871 106.2924 108.3058 107.3258 113.9569 109.1126 113.658 105.0819 108.9221 105.4151 111.4189 110.6431 112.8192 107.1905 108.5003 105.9689 120.6433 120.2426 119.1141 120.635 120.2144 119.1505 119.9581 119.9906 120.0512 119.9611 119.9873 120.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 2 3 3 3 15 15 15 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 16 16 16 17 17 17 1 1 18 18 19 19 3 3 20 20 21 21 4 4 11 11 4 4 7 7 5 5 6 6 6 6 31 31 7 7 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 9 10 8 9 10 8 9 10 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 20 21 7 20 21 7 20 21 7 11 7 11 7 11 6 12 6 12 6 12 5 12 5 12 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 34 178.8526 -61.1404 58.8627 -59.1011 60.9059 -179.0911 59.9689 179.9759 -60.021 -174.9316 65.8312 -55.0333 62.494 -56.7432 -177.6077 -55.2886 -174.5258 64.6097 -170.0728 69.6909 -50.5519 -47.2987 -167.535 72.2223 70.2856 -49.9507 -170.1934 68.7798 -172.3533 -53.052 -51.5831 67.2837 -173.4149 -170.8751 -52.0082 67.2931 -66.1423 176.7728 59.454 54.2172 -62.8678 179.8134 173.5043 56.4194 -60.8995 49.9659 169.1123 -72.3676 -70.3819 48.7645 167.2847 170.3255 -70.5281 47.9921 -47.4911 -169.9249 73.0013 74.1182 -48.3157 -165.3895 -170.7555 66.8106 -50.2632 18.7091 -164.0867 140.0445 -42.7514 -105.0158 72.1883 18.4082 -164.3609 140.2424 -42.5267 -102.7885 74.4424 -3.8487 178.9306 178.9578 1.737 -178.5155 1.4714 -1.2494 178.7375 -178.5573 1.4728 -1.2668 178.7633 0.2581 -179.7507 -179.7289 0.2623 0.2754 -179.739 -179.7544 0.2312 0.2355 -179.7501 -179.7557 0.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7317 LenP2D= 24820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.66D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00260 0.00311 0.00490 0.00555 0.00612 0.01059 0.01303 0.01585 0.02094 0.02100 0.02104 0.02169 0.02176 0.02183 0.02711 0.03064 0.03868 0.04105 0.04496 0.04892 0.05014 0.05160 0.05229 0.05341 0.05361 0.05508 0.05515 0.05527 0.05636 0.05799 0.05928 0.06208 0.07989 0.08187 0.09457 0.09627 0.10186 0.11565 0.14268 0.14808 0.15566 0.15825 0.15944 0.15981 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16033 0.16061 0.16192 0.17293 0.18582 0.21320 0.22000 0.22559 0.24065 0.24661 0.27156 0.28332 0.28695 0.28730 0.29199 0.29423 0.30843 0.31603 0.32407 0.33645 0.33778 0.33975 0.34011 0.34045 0.34064 0.34143 0.34154 0.34173 0.34225 0.34354 0.34389 0.34492 0.34551 0.34766 0.35088 0.35117 0.35277 0.35283 0.35661 0.40215 0.41563 0.44604 0.45913 0.46692 0.47547 RFO step: Lambda=-1.75087859D-08. 1 2 0.00067000 0.00000020 0.00000015 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 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 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 2.97831 2.93313 2.93071 2.10488 2.93813 2.93538 2.93850 2.91589 2.09421 2.08933 2.88968 2.08982 2.09887 2.88203 2.09276 2.09900 2.68839 2.68177 2.68048 2.08788 2.09077 2.09214 2.09007 2.09112 2.08826 2.09194 2.09079 2.08810 2.66538 2.07482 2.66539 2.07473 2.67393 2.07094 2.07102 1.99068 1.98553 1.85197 1.88710 1.86767 1.87361 1.92155 1.95401 1.90764 1.90066 1.87846 1.89986 1.93046 1.90821 1.93914 1.90915 1.90476 1.87101 1.99053 1.92527 1.90364 1.89351 1.89416 1.85138 1.96673 1.92527 1.90083 1.91297 1.90285 1.85142 2.12739 2.07995 2.07578 2.10816 2.09400 2.08095 1.95402 1.92407 1.93922 1.87593 1.88617 1.88172 1.95331 1.92205 1.94929 1.87547 1.88418 1.87628 1.93603 1.92658 1.95772 1.88155 1.88424 1.87487 2.12095 2.07535 2.08689 2.11914 2.07616 2.08788 2.08516 2.09780 2.10022 2.08437 2.09841 2.10040 -3.04763 -0.93069 1.17570 -0.87185 1.24509 -2.93170 1.18406 -2.98218 -0.87579 -2.93031 1.24953 -0.81207 1.12549 -0.97787 -3.03946 -0.88787 -2.99122 1.23037 -3.04007 1.10725 -0.91956 -0.80972 -2.94559 1.31079 1.19973 -0.93613 -2.96294 1.19871 -2.99712 -0.91207 -0.94979 1.13756 -3.06057 -3.00670 -0.91934 1.16571 -1.00268 -3.08764 1.11216 1.12626 -0.95870 -3.04208 -3.11359 1.08464 -0.99875 1.02764 3.11205 -1.08098 -1.05901 1.02541 3.11556 -3.11643 -1.03202 1.05813 -0.88363 -3.02782 1.23013 1.21916 -0.92504 -2.95027 -3.02207 1.11692 -0.90831 0.28572 -2.86876 2.43889 -0.71559 -1.84003 1.28868 0.33134 -2.82283 2.48240 -0.67176 -1.78127 1.34775 -0.03121 3.12286 3.12324 -0.00588 -3.12425 0.01726 0.00484 -3.13684 -3.12566 0.01788 0.00356 -3.13609 -0.00131 3.14102 3.14038 -0.00048 -0.00001 -3.13989 3.13963 -0.00025 -0.00114 3.13874 3.13971 -0.00359 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00008 0.00007 -0.00064 -0.00066 -0.00071 -0.00068 -0.00071 -0.00076 -0.00060 -0.00062 -0.00067 -0.00041 -0.00041 -0.00042 -0.00030 -0.00030 -0.00031 -0.00044 -0.00044 -0.00045 0.00024 0.00030 0.00035 0.00024 0.00031 0.00035 0.00014 0.00021 0.00025 -0.00043 -0.00024 -0.00046 -0.00027 -0.00051 -0.00032 -0.00032 -0.00014 -0.00039 -0.00021 -0.00042 -0.00024 0.00042 0.00024 0.00023 0.00005 -0.00023 -0.00024 -0.00005 -0.00005 -0.00019 -0.00024 -0.00001 -0.00007 -0.00001 -0.00004 -0.00001 -0.00004 -0.00005 -0.00008 0.00001 -0.00002 0.00006 0.00009 0.00009 0.00012 0.00012 -0.00015 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 -0.00013 0.00011 0.00014 0.00000 0.00005 -0.00011 -0.00006 0.00011 -0.00002 0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00005 -0.00006 0.00008 -0.00004 -0.00005 -0.00005 0.00006 -0.00004 0.00011 -0.00002 0.00003 -0.00004 0.00001 0.00005 -0.00002 -0.00002 0.00003 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00007 -0.00009 0.00007 -0.00008 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 0.00100 0.00094 0.00097 0.00107 0.00101 0.00089 0.00098 0.00092 0.00003 0.00006 0.00008 0.00001 0.00004 0.00006 -0.00011 -0.00008 -0.00006 0.00031 0.00042 0.00043 0.00026 0.00037 0.00038 0.00047 0.00058 0.00059 0.00051 0.00051 0.00048 0.00054 0.00054 0.00051 0.00045 0.00044 0.00042 0.00005 -0.00008 -0.00014 0.00011 -0.00002 -0.00008 0.00016 0.00004 -0.00002 0.00010 0.00009 0.00011 0.00010 0.00008 0.00010 -0.00004 -0.00006 -0.00004 0.00007 0.00020 0.00022 0.00004 0.00018 0.00019 0.00000 0.00013 0.00014 -0.00058 -0.00030 -0.00065 -0.00038 -0.00068 -0.00041 -0.00033 -0.00011 -0.00047 -0.00024 -0.00046 -0.00023 0.00058 0.00036 0.00031 0.00009 -0.00031 -0.00030 -0.00005 -0.00004 -0.00026 -0.00027 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 0.00009 0.00009 0.00008 0.00009 2.97843 2.93298 2.93069 2.10488 2.93811 2.93537 2.93844 2.91589 2.09422 2.08933 2.88967 2.08982 2.09888 2.88202 2.09277 2.09899 2.68837 2.68178 2.68049 2.08787 2.09077 2.09214 2.09007 2.09108 2.08829 2.09194 2.09079 2.08810 2.66535 2.07482 2.66536 2.07473 2.67394 2.07094 2.07102 1.99057 1.98554 1.85184 1.88721 1.86780 1.87361 1.92160 1.95390 1.90758 1.90077 1.87843 1.89990 1.93048 1.90819 1.93919 1.90913 1.90476 1.87098 1.99050 1.92527 1.90370 1.89345 1.89424 1.85135 1.96668 1.92522 1.90090 1.91293 1.90296 1.85140 2.12742 2.07991 2.07579 2.10821 2.09398 2.08093 1.95404 1.92400 1.93923 1.87595 1.88617 1.88173 1.95329 1.92212 1.94920 1.87554 1.88410 1.87634 1.93602 1.92657 1.95773 1.88154 1.88423 1.87488 2.12095 2.07533 2.08690 2.11915 2.07613 2.08790 2.08516 2.09780 2.10023 2.08437 2.09841 2.10040 -3.04673 -0.92969 1.17664 -0.87088 1.24616 -2.93069 1.18495 -2.98119 -0.87486 -2.93028 1.24959 -0.81199 1.12550 -0.97783 -3.03940 -0.88798 -2.99130 1.23031 -3.03976 1.10767 -0.91913 -0.80946 -2.94522 1.31117 1.20021 -0.93555 -2.96235 1.19922 -2.99661 -0.91159 -0.94925 1.13810 -3.06006 -3.00625 -0.91890 1.16612 -1.00264 -3.08772 1.11201 1.12637 -0.95871 -3.04216 -3.11342 1.08468 -0.99877 1.02774 3.11214 -1.08087 -1.05891 1.02549 3.11566 -3.11648 -1.03208 1.05809 -0.88356 -3.02762 1.23035 1.21920 -0.92486 -2.95008 -3.02207 1.11705 -0.90816 0.28514 -2.86907 2.43824 -0.71597 -1.84071 1.28827 0.33100 -2.82293 2.48193 -0.67201 -1.78173 1.34752 -0.03063 3.12322 3.12355 -0.00579 -3.12456 0.01695 0.00479 -3.13688 -3.12592 0.01761 0.00352 -3.13613 -0.00134 3.14098 3.14033 -0.00053 -0.00006 -3.13994 3.13959 -0.00030 -0.00106 3.13883 3.13980 -0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002594 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.885780e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 2 3 4 15 8 9 10 5 16 17 6 18 19 7 20 21 7 11 12 22 23 24 25 26 27 28 29 30 13 31 14 32 14 33 34 1.5761 1.5521 1.5509 1.1139 1.5548 1.5533 1.555 1.543 1.1082 1.1056 1.5292 1.1059 1.1107 1.5251 1.1074 1.1107 1.4226 1.4191 1.4184 1.1049 1.1064 1.1071 1.106 1.1066 1.1051 1.107 1.1064 1.105 1.4105 1.0979 1.4105 1.0979 1.415 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 5 5 16 1 1 1 6 6 18 3 3 3 7 7 20 4 4 7 5 5 6 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 6 6 13 7 7 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 15 4 15 15 8 9 10 9 10 10 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 11 11 6 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 14 33 33 13 34 34 114.0576 113.7624 106.1101 108.1231 107.0094 107.3501 110.0967 111.9567 109.2999 108.9 107.6276 108.8537 110.6072 109.3323 111.1046 109.3864 109.1346 107.2009 114.0492 110.3099 109.0705 108.4902 108.5274 106.0764 112.6855 110.3101 108.9098 109.6051 109.0253 106.0787 121.8902 119.1723 118.9335 120.7889 119.9775 119.2297 111.957 110.2411 111.1088 107.4827 108.0696 107.8148 111.9166 110.1253 111.686 107.4562 107.9556 107.5031 110.9264 110.385 112.1691 107.8046 107.9588 107.4219 121.5213 118.9086 119.5701 121.4179 118.955 119.627 119.4709 120.1951 120.334 119.4258 120.2301 120.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 2 3 3 3 15 15 15 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 16 16 16 17 17 17 1 1 18 18 19 19 3 3 20 20 21 21 4 4 11 11 4 4 7 7 5 5 6 6 6 6 31 31 7 7 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 9 10 8 9 10 8 9 10 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 20 21 7 20 21 7 20 21 7 11 7 11 7 11 6 12 6 12 6 12 5 12 5 12 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 -174.6166 -53.3247 67.3626 -49.9532 71.3386 -167.9741 67.8418 -170.8663 -50.179 -167.8941 71.5927 -46.5281 64.4856 -56.0276 -174.1484 -50.8711 -171.3843 70.4949 -174.1832 63.4407 -52.6869 -46.3936 -168.7698 75.1026 68.7397 -53.6365 -169.764 68.6811 -171.7221 -52.2576 -54.4192 65.1776 -175.3579 -172.2711 -52.6743 66.7902 -57.4495 -176.9089 63.7219 64.5302 -54.9292 -174.2985 -178.3955 62.1451 -57.2241 58.8794 178.3075 -61.9357 -60.6768 58.7514 178.5082 -178.5586 -59.1304 60.6264 -50.6282 -173.4816 70.4813 69.8527 -53.0007 -169.0378 -173.1516 63.995 -52.0422 16.3704 -164.3681 139.7383 -41.0002 -105.4258 73.8357 18.9842 -161.736 142.231 -38.4891 -102.0594 77.2205 -1.7882 178.9266 178.9485 -0.3366 -179.0061 0.9887 0.2774 -179.7277 -179.0869 1.0243 0.2042 -179.6846 -0.0748 179.9673 179.9304 -0.0275 -0.0005 -179.9026 179.8876 -0.0145 -0.0656 179.8365 179.8923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17429 0.81403 0.72140 0.58136 0.87454 0.86244 0.89983 -0.00332 -0.02053 0.14624 1.17434 0.81398 0.72639 0.47086 0.87050 0.85999 0.85525 0.01655 -0.10788 -0.09085 1.17422 0.81414 0.71935 0.64755 0.88303 0.89484 0.91074 0.13099 0.14994 0.18981 1.17418 0.81401 0.72031 0.67437 0.87454 0.90517 0.92758 0.11224 0.18888 0.24350 1.17420 0.81411 0.72133 0.64885 0.88073 0.89735 0.92210 0.12038 0.17810 0.23358 1.17435 0.81378 0.75308 0.40711 0.91554 0.92332 0.76421 -0.07861 -0.14996 0.20268 1.17435 0.81379 0.75400 0.39912 0.92464 0.91307 0.76684 -0.11118 -0.11519 0.20494 1.17423 0.81421 0.72509 0.71219 0.92009 0.89055 0.91087 0.23678 0.17634 0.22808 1.17422 0.81422 0.72407 0.71090 0.92093 0.92640 0.87738 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2.447712 5.331756 5.675469 6.398934 0.000000 4.355411 5.910821 3.855075 3.869923 2.549461 2.450847 1.418449 6.674180 6.466628 6.699470 2.801861 0.000000 5.040543 6.429441 5.181456 3.854823 4.369991 2.469068 2.845132 6.697429 6.941220 7.578969 1.410457 2.439804 0.000000 5.233103 6.750405 5.002850 4.377138 3.856867 2.848636 2.467229 7.280135 7.282477 7.709404 2.440357 1.410466 1.414985 0.000000 1.113852 2.167685 2.159006 2.162433 2.672152 2.878300 3.091287 2.819896 3.513652 2.653879 4.099499 4.395116 5.158244 5.280259 0.000000 2.185439 2.962353 1.108208 2.703751 2.178133 3.086076 2.881809 4.313323 2.835017 3.723427 4.378505 4.090824 5.257961 5.139744 3.077318 0.000000 2.206218 2.795494 1.105625 3.489839 2.172958 3.959654 3.493967 4.277497 3.224344 2.763565 5.376502 4.695174 6.225650 5.941113 2.577853 1.781912 0.000000 2.195167 2.902109 3.478125 1.105885 3.930304 2.152652 3.378901 2.674158 3.715653 4.228198 2.699443 4.544507 4.074839 4.832988 2.457064 3.766501 4.355579 0.000000 2.182742 2.800598 2.867975 1.110672 3.596822 2.156678 3.190749 3.200008 2.859361 4.283714 2.922746 4.405968 4.225256 4.831536 3.077809 2.618714 3.826845 1.771112 0.000000 3.508118 4.798377 2.189429 3.956352 1.107440 3.389357 2.164665 6.062559 5.168840 5.157887 4.559438 2.716557 4.851786 4.095122 3.726700 2.476484 2.541995 4.943175 4.359543 0.000000 2.862472 4.227688 2.173834 3.555538 1.110746 3.157976 2.159662 5.277667 5.110316 4.400125 4.384765 2.963177 4.836547 4.256912 2.543790 3.083926 2.444805 4.278877 4.344355 1.772439 0.000000 2.904356 2.218722 4.309852 2.744861 5.364575 4.220246 5.284032 1.104860 2.750177 3.493376 4.858945 6.596085 6.264558 7.021275 3.339002 4.457960 4.830855 2.258176 2.716192 6.314422 5.690452 0.000000 3.529181 2.198128 4.806334 4.063724 6.051042 5.556685 6.362910 1.106389 2.813106 2.684949 6.412183 7.747436 7.788533 8.379465 3.767993 5.089210 4.934791 3.747468 4.139477 6.956409 6.194059 1.783053 0.000000 2.758850 2.209736 4.256835 3.179678 5.144911 4.471636 5.278498 1.107114 3.505328 2.816784 5.269901 6.578151 6.573627 7.144731 2.568842 4.817385 4.561856 2.644746 3.702607 6.182173 5.111318 1.790315 1.788656 0.000000 2.847091 2.217805 3.364722 2.930815 4.712422 4.224042 4.926272 2.831665 1.106018 3.511598 5.135317 6.243202 6.412465 6.891107 3.878418 2.897971 3.816451 3.392108 2.213859 5.309593 5.411788 2.602361 3.255826 3.824668 0.000000 3.552007 2.195498 4.111005 4.203629 5.626079 5.611653 6.174611 2.725685 1.106574 2.784452 6.647487 7.563090 7.953894 8.356932 4.343186 3.902005 4.109844 4.496805 3.794564 6.219779 6.099303 2.998411 2.554453 3.775146 1.783833 0.000000 2.893012 2.214183 2.776032 3.715311 4.291713 4.817850 5.039453 3.507402 1.105061 2.766953 6.020035 6.362861 7.165173 7.313381 3.829897 2.369602 2.716709 4.415424 3.339823 4.683492 4.897007 3.805590 3.797555 4.381976 1.788296 1.783596 0.000000 2.792688 2.207506 3.534825 4.174571 4.517441 5.227459 5.374734 2.761589 3.504703 1.107006 6.448649 6.682449 7.572393 7.674574 2.425007 4.330060 3.168789 4.295784 4.747836 5.332721 4.229457 3.815198 3.013106 2.613152 4.383984 3.794680 3.801387 0.000000 3.525638 2.200147 4.164055 4.790059 5.505499 6.088858 6.377800 2.736935 2.763524 1.106400 7.297243 7.766109 8.535622 8.742434 3.681784 4.579676 3.729243 4.956147 4.979006 6.194443 5.502253 3.728272 2.442470 3.171951 3.796782 2.559904 3.087405 1.788462 0.000000 2.835804 2.221632 2.851074 4.336663 4.110038 5.328508 5.252330 3.498788 2.802240 1.104973 6.688190 6.566105 7.761376 7.708911 3.015645 3.384374 2.118865 4.842551 4.625394 4.639534 4.096990 4.384738 3.720158 3.838427 3.821245 3.170557 2.584560 1.789062 1.782459 0.000000 4.218144 5.248870 4.914270 2.721165 4.734229 2.173909 3.439065 5.135105 5.719219 6.607259 1.097950 3.899808 2.173321 3.434594 4.481403 4.939377 5.988209 2.513721 2.925212 5.506032 5.252245 4.480377 6.161199 5.094418 5.069492 6.584050 6.232268 6.680670 7.398006 7.044076 0.000000 4.975646 6.516251 4.207156 4.751127 2.735920 3.441460 2.173763 7.423554 7.058082 7.117956 3.899755 1.097899 3.434542 2.173902 4.956050 4.475218 4.858179 5.491516 5.284782 2.527097 2.992334 7.453681 8.466004 7.321366 6.939412 8.156388 6.810334 7.078471 8.204420 6.834924 4.997700 0.000000 6.010680 7.330260 6.242855 4.721291 5.465867 3.458572 3.941001 7.451085 7.811788 8.537236 2.178349 3.436713 1.095896 2.183913 6.119556 6.276481 7.299486 4.781260 5.007659 5.927741 5.909767 6.915948 8.523017 7.304269 7.201339 8.785094 8.099105 8.517622 9.459596 8.779524 2.503472 4.344771 0.000000 6.297345 7.827749 5.977279 5.473038 4.727725 3.944547 3.457341 8.369100 8.346643 8.743233 3.437212 2.178764 2.184054 1.095937 6.303066 6.098585 6.863650 5.907818 5.903951 4.802825 5.053450 8.108784 9.469798 8.205470 7.949603 9.427900 8.331108 8.679832 9.790700 8.696868 4.344525 2.505000 2.522115 0.000000 1.5615849 0.3834865 0.3352599 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 7290 LenP2D= 24622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.14D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.373447065818 -544.489690903391 -0.116243837573 -544.717441577402 -0.227750674011 -544.718465732472 -0.001024155071 -544.721406826019 -0.002941093547 -544.721655973095 -0.000249147075 -544.721674924378 -0.000018951283 -544.721662143950 0.000012780428 -544.721662377692 -0.000000233741 -544.721662454630 -0.000000076939 -544.721662510673 -0.000000056042 -544.721662512897 -0.000000002224 -544.721662513246 -0.000000000350 -544.721662513284 -0.000000000038 -544.721662513273 0.000000000011 -544.721662513 15 5.425065106849e+02 -3.074318552314e+03 1.081626160350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65910423e-01 -8.17032163e-02 -3.85585571e-04 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 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 1 0.004550860 -0.000605545 -0.012095439 -0.007398220 0.002792280 -0.003079482 0.013371399 -0.005615726 0.002728589 0.011289072 -0.003752674 0.010132998 -0.000702731 0.000000460 -0.001231657 -0.002950046 0.001353866 -0.001039547 -0.000211482 -0.006188337 0.002559784 -0.006206439 0.002236019 -0.000000776 -0.017477861 0.003235983 -0.004731428 -0.007489284 0.001480630 0.000096404 0.000606072 0.003453317 0.000593642 0.002306732 -0.003021578 -0.000778816 0.005650278 0.013292016 -0.000997599 0.011925534 -0.008340282 0.000872668 0.000260260 -0.000663336 0.007236040 -0.002346754 0.003056177 -0.006287231 -0.007189564 -0.002581482 0.001534048 -0.002190503 0.006175040 0.001043993 -0.008133454 0.002460901 -0.006878718 0.003971731 -0.006320526 -0.001152773 -0.000389284 -0.004926757 0.006891428 0.004604491 0.004090386 -0.001881924 -0.006853619 0.000612892 -0.000682623 0.001983089 -0.000426559 0.007149086 0.006062904 0.004358087 -0.001035655 -0.007185092 0.001350785 -0.000661154 0.003831503 -0.005612637 -0.001959138 0.002034760 -0.002307832 0.006659045 -0.006158713 0.003132049 -0.000053571 0.002143373 -0.005165630 -0.002993786 -0.003624534 0.006179076 0.000151018 0.000200910 -0.007038818 -0.000075188 0.004869264 0.005039437 -0.000208609 0.006845347 -0.001731682 0.000176373 0.017477861 0.005199309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.732885992915 -544.732906721360 -0.000020728445 -544.732906713442 0.000000007918 -544.732906747310 -0.000000033868 -544.732906753801 -0.000000006490 -544.732906754673 -0.000000000872 -544.732906754702 -0.000000000029 -544.732906754713 -0.000000000010 -544.732906755 8 5.416552508015e+02 -3.043812320767e+03 1.066861634761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 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 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 -9.909290 -9.902793 -9.902162 -9.895562 -9.895536 -9.895253 -9.893071 -9.892870 -9.892698 -9.889852 -9.886178 -9.877101 -9.877080 -9.876885 -0.777787 -0.747593 -0.710658 -0.686394 -0.654667 -0.636456 -0.610934 -0.609343 -0.563073 -0.543504 -0.530734 -0.493394 -0.464726 -0.442538 -0.416956 -0.411749 -0.389920 -0.385486 -0.383325 -0.378136 -0.372053 -0.352656 -0.351632 -0.345435 -0.333365 -0.322609 -0.319949 -0.312131 -0.304921 -0.295325 -0.293541 -0.290531 -0.281674 -0.266624 -0.254478 -0.252860 -0.210173 -0.202794 -0.029690 -0.023051 0.074754 0.095439 0.096600 0.104519 0.108523 0.111511 0.114600 0.120177 0.128855 0.129941 0.132846 0.141936 0.147284 0.156393 0.158262 0.164615 0.165572 0.174757 0.179546 0.184553 0.197787 0.199738 0.206690 0.209928 0.214882 0.219716 0.230258 0.239084 0.241982 0.249813 0.262717 0.266162 0.280922 0.284235 0.289506 0.301815 0.307197 0.311232 0.325781 0.332668 0.339389 0.348312 0.354347 0.358713 0.368575 0.369942 0.377283 0.386148 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2.968990 3.001922 2.708061 2.837214 2.819276 2.784840 2.707690 2.642122 2.683158 2.607670 2.589212 2.715916 2.616854 2.737414 2.703130 2.926542 2.757357 2.848354 2.743953 2.813203 2.736292 2.857667 2.909233 2.973063 3.048007 57.410393 57.414385 57.410522 57.403903 57.407434 57.399174 57.398795 57.410611 57.391179 57.396338 57.388625 57.382711 57.390897 57.384031 5.416552508015D+02 PT1588.300S 2017-07-17T19:57:40.000+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 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 H -0.050283 0.410863 -0.514605 -0.634788 -0.590743 0.274503 0.275623 -0.788437 -0.800360 -0.790154 -0.406884 -0.406187 -0.257372 -0.255046 0.236555 0.222287 0.227860 0.236222 0.241820 0.223153 0.226141 0.231498 0.213204 0.217135 0.221308 0.215585 0.234383 0.216718 0.214736 0.222913 0.238107 0.237084 0.228534 0.228629 0.00000 -9.89525 -9.89307 -9.89287 -9.89270 -9.88985 -9.88618 -9.87710 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176 177 178 179 180 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 -9.90929 -9.90279 -9.90216 -9.89556 -9.89554 -9.89525 -9.89307 -9.89287 -9.89270 -9.88985 -9.88618 -9.87710 -9.87708 -9.87689 -0.77779 -0.74759 -0.71066 -0.68639 -0.65467 -0.63646 -0.61093 -0.60934 -0.56307 -0.54350 -0.53073 -0.49339 -0.46473 -0.44254 -0.41696 -0.41175 -0.38992 -0.38549 -0.38332 -0.37814 -0.37205 -0.35266 -0.35163 -0.34544 -0.33337 -0.32261 -0.31995 -0.31213 -0.30492 -0.29533 -0.29354 -0.29053 -0.28167 -0.26662 -0.25448 -0.25286 -0.21017 -0.20279 -0.02969 -0.02305 0.07475 0.09544 0.09660 0.10452 0.10852 0.11151 0.11460 0.12018 0.12885 0.12994 0.13285 0.14194 0.14728 0.15639 0.15826 0.16461 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6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17436 0.81405 0.71933 0.60008 0.85535 0.85337 0.89261 -0.00916 -0.01393 0.11307 1.17442 0.81400 0.72415 0.50375 0.85010 0.84993 0.84820 0.03541 -0.06378 -0.05934 1.17427 0.81418 0.71903 0.65977 0.87596 0.88726 0.89962 0.13274 0.14472 0.18130 1.17424 0.81405 0.71813 0.69452 0.86291 0.89892 0.91795 0.10663 0.19146 0.24631 1.17425 0.81413 0.72015 0.67009 0.87222 0.89019 0.91418 0.12543 0.17793 0.21768 1.17439 0.81383 0.75190 0.43854 0.90300 0.91508 0.76142 -0.07985 -0.16404 0.20170 1.17439 0.81383 0.75293 0.43006 0.91488 0.90414 0.76187 -0.11137 -0.13183 0.21061 1.17427 0.81425 0.72394 0.71778 0.91386 0.88078 0.90523 0.22966 0.16753 0.23051 1.17426 0.81425 0.72316 0.71437 0.91191 0.91916 0.87162 0.23492 0.24548 0.14666 1.17428 0.81423 0.72412 0.71149 0.89624 0.89629 0.90554 0.21069 0.19095 0.22014 1.17438 0.81403 0.75064 0.55128 0.92014 0.93080 0.76554 0.02820 0.20042 0.26024 1.17438 0.81403 0.75074 0.55049 0.91854 0.93225 0.76535 0.04362 0.19299 0.25876 1.17441 0.81415 0.75347 0.52724 0.92424 0.92284 0.75956 0.06979 0.05830 0.25056 1.17441 0.81415 0.75358 0.52864 0.93422 0.91284 0.75959 0.14420 -0.02189 0.24996 0.51534 0.28675 0.51441 0.26666 0.51672 0.27626 0.51523 0.24712 0.51151 0.26875 0.51339 0.26567 0.51114 0.27001 0.51398 0.25974 0.51108 0.28009 0.51134 0.27548 0.51246 0.27452 0.51070 0.28014 0.51335 0.25902 0.51117 0.27827 0.51106 0.27881 0.51328 0.27521 0.51719 0.25203 0.51696 0.25318 0.51663 0.25930 0.51663 0.25909 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 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 H 0.000864 0.323148 -0.488864 -0.625112 -0.576258 0.284026 0.280461 -0.757808 -0.755781 -0.743951 -0.395676 -0.401138 -0.254551 -0.249699 0.197910 0.218933 0.207030 0.237654 0.219735 0.220938 0.218853 0.226285 0.208833 0.213183 0.213021 0.209160 0.227622 0.210565 0.210124 0.211512 0.230780 0.229858 0.224064 0.224279 0.00000 -3.42738304e-01 -7.83607431e-02 6.13999082e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8712 -0.1992 0.0156 0.8938 -84.2423 -82.0110 -89.9240 -0.4644 0.2284 -0.1212 1.1501 3.3814 -4.5316 -0.4644 0.2284 -0.1212 60.3957 0.0716 3.1837 24.9521 1.9306 1.7491 2.9446 -1.8796 -0.6869 0.0754 -3434.7650 -823.3216 -319.6417 4.3546 -8.4780 25.7872 -11.9163 -38.6917 -14.4682 -722.0544 -709.8550 -200.4901 -2.3054 -4.0407 2.5751 0 -544.7329068 3.637E-9 1.153E-5 0.8550901,2.5140078,-3.3690978,-0.345302,0.1697737,-0.0901266 C01 [X(C14H20)] -0.3427383 -0.0783607 0.00614 @ 0.000063187 -0.000038051 -0.000028056 -0.000041747 0.000007050 -0.000001342 -0.000015753 0.000025236 0.000017173 0.000006805 -0.000003708 0.000014703 -0.000000969 0.000004808 0.000010106 -0.000004073 -0.000010617 -0.000014408 -0.000017517 0.000005858 0.000010220 0.000005005 0.000001626 0.000000769 -0.000022385 0.000010728 0.000000338 0.000004523 0.000012054 0.000000811 0.000014514 -0.000002158 -0.000000041 0.000014664 0.000011594 0.000000336 -0.000010435 0.000003049 0.000000290 -0.000008574 -0.000014809 -0.000002478 -0.000013692 0.000005813 0.000006167 -0.000001425 0.000000734 -0.000007247 0.000005164 0.000004253 -0.000003671 0.000007606 -0.000002336 0.000000008 -0.000002664 0.000008138 0.000000183 -0.000002420 -0.000000690 -0.000002171 -0.000001060 -0.000007454 -0.000005244 -0.000004958 -0.000001904 0.000002629 0.000001377 -0.000003265 -0.000001164 0.000005747 0.000000214 -0.000003380 0.000003344 -0.000005539 0.000000408 0.000014213 -0.000004506 0.000003198 0.000010800 -0.000007579 -0.000000086 0.000001585 0.000002497 0.000001544 0.000001253 0.000007115 0.000000869 -0.000005181 0.000005772 0.000002152 -0.000000336 -0.000003164 -0.000002714 -0.000004188 -0.000003366 0.000001678 -0.000000108 -0.000004558 -0.000003541 -0.000002304 -0.000002834 0.000001961 168.14979999999997 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,3,4,7,6,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:34CCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s6;s7;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000142566 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,3,4,7,6,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:34CCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s6;s7;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30350.inp" -scrdir="/scratch/" chk=000142566-Freq.chk nprocshared=8 mem=21GB #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 000142566 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 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 1 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000044 0.022230 0.006882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.5625051406 180 416 180 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,3,4,7,6,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:34CCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s6;s7;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.576056 0.000000 1.552145 2.624418 0.000000 1.550863 2.618954 2.512344 0.000000 2.544789 3.964452 1.543023 3.011437 0.000000 2.583867 3.991162 2.888486 1.529154 2.563400 0.000000 2.943826 4.493289 2.553828 2.580838 1.525103 1.422633 0.000000 2.566185 1.554794 3.973118 2.993499 5.106896 4.467085 5.305114 0.000000 2.593754 1.553337 3.070344 3.243427 4.566031 4.578515 5.085730 2.528803 0.000000 2.553807 1.554985 3.158277 3.951453 4.430193 5.134811 5.326962 2.509910 2.528227 0.000000 3.880749 5.154634 4.297567 2.543186 3.855420 1.419133 2.447713 5.331756 5.675469 6.398934 0.000000 4.355411 5.910822 3.855075 3.869923 2.549461 2.450847 1.418450 6.674180 6.466628 6.699470 2.801862 0.000000 5.040543 6.429442 5.181457 3.854823 4.369991 2.469068 2.845132 6.697428 6.941221 7.578970 1.410458 2.439804 0.000000 5.233103 6.750406 5.002851 4.377138 3.856867 2.848636 2.467230 7.280135 7.282478 7.709405 2.440358 1.410466 1.414985 0.000000 1.113853 2.167686 2.159006 2.162433 2.672151 2.878300 3.091287 2.819896 3.513653 2.653880 4.099499 4.395116 5.158244 5.280259 0.000000 2.185439 2.962353 1.108207 2.703752 2.178133 3.086076 2.881809 4.313322 2.835017 3.723427 4.378506 4.090824 5.257962 5.139745 3.077318 0.000000 2.206217 2.795494 1.105625 3.489839 2.172958 3.959654 3.493967 4.277497 3.224344 2.763565 5.376502 4.695174 6.225650 5.941114 2.577853 1.781911 0.000000 2.195168 2.902110 3.478126 1.105885 3.930304 2.152652 3.378900 2.674158 3.715654 4.228198 2.699442 4.544507 4.074839 4.832988 2.457064 3.766502 4.355579 0.000000 2.182742 2.800598 2.867975 1.110673 3.596822 2.156678 3.190748 3.200008 2.859361 4.283714 2.922745 4.405968 4.225256 4.831537 3.077809 2.618714 3.826844 1.771113 0.000000 3.508118 4.798377 2.189429 3.956352 1.107440 3.389357 2.164665 6.062559 5.168840 5.157887 4.559438 2.716557 4.851786 4.095122 3.726699 2.476483 2.541995 4.943176 4.359542 0.000000 2.862472 4.227689 2.173835 3.555539 1.110746 3.157976 2.159662 5.277667 5.110316 4.400126 4.384766 2.963177 4.836548 4.256912 2.543789 3.083927 2.444805 4.278878 4.344355 1.772439 0.000000 2.904356 2.218722 4.309851 2.744861 5.364574 4.220246 5.284032 1.104860 2.750177 3.493376 4.858944 6.596085 6.264558 7.021275 3.339002 4.457960 4.830855 2.258176 2.716191 6.314422 5.690452 0.000000 3.529182 2.198128 4.806334 4.063724 6.051041 5.556686 6.362910 1.106390 2.813106 2.684949 6.412183 7.747437 7.788534 8.379466 3.767994 5.089210 4.934791 3.747469 4.139477 6.956409 6.194060 1.783053 0.000000 2.758850 2.209736 4.256834 3.179679 5.144911 4.471637 5.278498 1.107114 3.505328 2.816785 5.269900 6.578151 6.573628 7.144731 2.568843 4.817385 4.561856 2.644746 3.702608 6.182173 5.111318 1.790316 1.788657 0.000000 2.847091 2.217804 3.364721 2.930815 4.712421 4.224042 4.926272 2.831665 1.106018 3.511597 5.135317 6.243203 6.412466 6.891108 3.878418 2.897970 3.816451 3.392108 2.213859 5.309593 5.411789 2.602360 3.255826 3.824668 0.000000 3.552007 2.195497 4.111004 4.203629 5.626078 5.611653 6.174610 2.725685 1.106574 2.784452 6.647487 7.563090 7.953894 8.356932 4.343186 3.902004 4.109843 4.496805 3.794564 6.219779 6.099303 2.998411 2.554453 3.775146 1.783832 0.000000 2.893011 2.214183 2.776031 3.715311 4.291713 4.817850 5.039453 3.507402 1.105061 2.766952 6.020035 6.362861 7.165173 7.313382 3.829897 2.369602 2.716709 4.415425 3.339823 4.683492 4.897008 3.805590 3.797556 4.381977 1.788296 1.783597 0.000000 2.792688 2.207506 3.534825 4.174571 4.517441 5.227460 5.374733 2.761590 3.504702 1.107007 6.448648 6.682449 7.572393 7.674574 2.425008 4.330060 3.168789 4.295785 4.747836 5.332721 4.229458 3.815198 3.013106 2.613152 4.383984 3.794681 3.801387 0.000000 3.525638 2.200147 4.164055 4.790060 5.505499 6.088859 6.377800 2.736935 2.763524 1.106400 7.297243 7.766110 8.535623 8.742435 3.681784 4.579676 3.729243 4.956148 4.979006 6.194443 5.502253 3.728272 2.442470 3.171951 3.796782 2.559904 3.087405 1.788462 0.000000 2.835803 2.221632 2.851073 4.336663 4.110037 5.328508 5.252329 3.498788 2.802239 1.104973 6.688190 6.566105 7.761376 7.708911 3.015645 3.384373 2.118865 4.842551 4.625393 4.639534 4.096989 4.384738 3.720158 3.838426 3.821244 3.170557 2.584561 1.789062 1.782460 0.000000 4.218145 5.248871 4.914270 2.721166 4.734229 2.173909 3.439065 5.135105 5.719220 6.607259 1.097949 3.899808 2.173321 3.434594 4.481404 4.939378 5.988209 2.513721 2.925212 5.506032 5.252246 4.480378 6.161200 5.094419 5.069492 6.584051 6.232268 6.680671 7.398006 7.044076 0.000000 4.975646 6.516251 4.207156 4.751127 2.735920 3.441459 2.173764 7.423554 7.058082 7.117956 3.899755 1.097900 3.434543 2.173903 4.956050 4.475218 4.858179 5.491516 5.284782 2.527097 2.992334 7.453680 8.466004 7.321366 6.939412 8.156388 6.810334 7.078471 8.204420 6.834923 4.997700 0.000000 6.010681 7.330261 6.242856 4.721291 5.465868 3.458573 3.941002 7.451085 7.811788 8.537237 2.178349 3.436713 1.095896 2.183913 6.119556 6.276481 7.299487 4.781260 5.007660 5.927741 5.909767 6.915948 8.523018 7.304269 7.201340 8.785094 8.099105 8.517623 9.459597 8.779524 2.503472 4.344771 0.000000 6.297345 7.827750 5.977280 5.473038 4.727726 3.944548 3.457342 8.369100 8.346644 8.743234 3.437213 2.178764 2.184054 1.095937 6.303066 6.098586 6.863651 5.907818 5.903952 4.802825 5.053450 8.108784 9.469798 8.205470 7.949604 9.427900 8.331108 8.679833 9.790701 8.696868 4.344525 2.505001 2.522115 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:8,9,10,14,13,12,11,5,3,4,7,6,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:34CCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s5s6;s2;s2;s2;s6;s7;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5615850 0.3834864 0.3352599 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= 7750 NPrTT= 38580 LenC2= 7290 LenP2D= 24622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.14D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.410312579868 -544.518592909468 -0.108280329599 -544.729911264519 -0.211318355051 -544.729956680355 -0.000045415837 -544.732627853403 -0.002671173047 -544.732799828021 -0.000171974618 -544.732819004921 -0.000019176900 -544.732908908984 -0.000089904064 -544.732909253356 -0.000000344372 -544.732909291681 -0.000000038325 -544.732909372626 -0.000000080945 -544.732909373977 -0.000000001351 -544.732909374478 -0.000000000501 -544.732909374505 -0.000000000027 -544.732909374519 -0.000000000014 -544.732909375 15 5.416552886724e+02 -3.043812374729e+03 1.066861671542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773617. IVT= 118642 IEndB= 118642 NGot= 2818572288 MDV= 2685763452 LenX= 2685763452 LenY= 2685730611 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664853. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.66D-15 1.00D-09 XBig12= 2.43D+02 8.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.66D-15 1.00D-09 XBig12= 5.70D+01 1.88D+00. 102 vectors produced by pass 2 Test12= 6.66D-15 1.00D-09 XBig12= 2.25D-01 4.91D-02. 102 vectors produced by pass 3 Test12= 6.66D-15 1.00D-09 XBig12= 3.02D-05 6.48D-04. 44 vectors produced by pass 4 Test12= 6.66D-15 1.00D-09 XBig12= 5.47D-09 7.80D-06. 3 vectors produced by pass 5 Test12= 6.66D-15 1.00D-09 XBig12= 9.00D-13 9.03D-08. 2 vectors produced by pass 6 Test12= 6.66D-15 1.00D-09 XBig12= 7.25D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.588 -1.640 147.344 -0.827 -2.096 98.128 292.466 -0.726 280.577 -3.359 -7.492 165.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1466S 2017-07-17T20:00:55.000+02:00 -9.90930 -9.90279 -9.90215 -9.89556 -9.89554 -9.89525 -9.89307 -9.89287 -9.89270 -9.88985 -9.88618 -9.87710 -9.87709 -9.87688 -0.77779 -0.74759 -0.71066 -0.68639 -0.65467 -0.63646 -0.61093 -0.60935 -0.56307 -0.54350 -0.53073 -0.49339 -0.46473 -0.44253 -0.41696 -0.41175 -0.38992 -0.38548 -0.38333 -0.37814 -0.37205 -0.35266 -0.35163 -0.34543 -0.33337 -0.32261 -0.31995 -0.31213 -0.30492 -0.29532 -0.29354 -0.29053 -0.28167 -0.26662 -0.25448 -0.25286 -0.21017 -0.20279 -0.02969 -0.02305 0.07476 0.09544 0.09660 0.10452 0.10853 0.11152 0.11460 0.12017 0.12886 0.12994 0.13285 0.14194 0.14729 0.15639 0.15826 0.16460 0.16558 0.17476 0.17955 0.18455 0.19779 0.19974 0.20669 0.20993 0.21488 0.21972 0.23026 0.23908 0.24198 0.24982 0.26272 0.26617 0.28093 0.28425 0.28954 0.30182 0.30720 0.31123 0.32579 0.33268 0.33940 0.34831 0.35434 0.35871 0.36858 0.36994 0.37729 0.38615 0.39304 0.40195 0.40498 0.41444 0.41805 0.42374 0.42976 0.43644 0.44208 0.44824 0.45881 0.47451 0.49036 0.50691 0.52468 0.53770 0.54303 0.55690 0.58156 0.58448 0.59657 0.60291 0.63345 0.64623 0.67679 0.71169 0.75257 0.77517 0.78300 0.79175 0.84624 0.88805 0.91310 0.93829 0.94098 0.95370 0.97081 0.97999 0.99228 1.01155 1.03186 1.05101 1.06508 1.08910 1.09311 1.10050 1.11875 1.12803 1.15077 1.15789 1.16640 1.18745 1.21624 1.23059 1.23785 1.26234 1.30506 1.31211 1.32702 1.33459 1.38753 1.47024 1.50727 1.54745 22.34334 22.51478 22.55904 22.59066 22.60773 22.64943 22.65681 22.66188 22.68605 22.69546 22.71136 22.72465 22.74833 22.80350 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 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 H 0.000693 0.323047 -0.488744 -0.625028 -0.576298 0.283956 0.280565 -0.757833 -0.755682 -0.743922 -0.395632 -0.401161 -0.254544 -0.249733 0.197940 0.218920 0.207032 0.237650 0.219736 0.220932 0.218840 0.226300 0.208859 0.213189 0.213015 0.209163 0.227591 0.210552 0.210112 0.211501 0.230785 0.229850 0.224061 0.224287 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 C C C C C C C C C C C C C C 0.198633 0.323047 -0.062791 -0.167641 -0.136527 0.283956 0.280565 -0.109485 -0.105914 -0.111757 -0.164847 -0.171311 -0.030482 -0.025446 0.00000 -3.41629199e-01 8.17350174e-02 -1.59261140e-02 1.87587835e+02 -1.64030663e+00 1.47343914e+02 -8.27454803e-01 -2.09579014e+00 9.81276806e+01 -13.4076 -0.0003 -0.0003 0.0005 6.7443 16.4348 49.8996 63.5111 127.3473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.1804 63.4313 127.3355 152.0459 191.9307 208.7126 245.7578 253.5387 256.6203 273.7189 298.3165 320.7144 358.3419 378.2073 429.2041 438.4579 447.9149 478.1289 493.3627 521.5498 577.5510 600.0201 706.4077 728.3783 746.7313 755.8760 816.6657 835.9135 871.9600 892.8385 910.8278 921.2907 924.4216 937.6700 952.7851 955.4216 984.2388 1001.9544 1011.2693 1029.6840 1039.9113 1073.8310 1111.1542 1113.3021 1144.9023 1172.3501 1178.1881 1197.1345 1207.0979 1216.8977 1228.1649 1246.7628 1250.9738 1263.3133 1303.5287 1314.8554 1334.6019 1343.5915 1360.2813 1374.9459 1375.8234 1383.6850 1402.4656 1439.7817 1449.7642 1456.1625 1460.7818 1464.4056 1467.6698 1475.3214 1484.1123 1488.5168 1492.3744 1498.9036 1593.0595 1613.5765 2933.7146 2953.4458 2954.1707 2966.9696 2969.1857 2974.3742 2981.8762 3017.9356 3027.7802 3048.5528 3057.3930 3060.1707 3066.3861 3067.4185 3072.8958 3074.6721 3106.0084 3110.3240 3132.6379 3155.6629 3.2138 2.7784 2.6685 2.6193 2.3946 1.1858 1.3554 2.1702 2.3015 1.1752 2.4830 1.9580 2.5657 2.2316 2.4856 2.7403 3.0404 2.9084 2.5990 3.0942 3.4182 5.1122 3.0227 4.2052 1.5697 1.9425 2.0484 3.2337 1.3894 1.6241 2.1403 1.7168 1.6950 1.2331 1.8318 1.5017 1.3196 1.7010 1.5388 2.1082 2.0077 2.0713 2.0475 2.1038 1.2109 1.0647 1.5423 2.4693 1.7355 2.2613 2.0630 1.7529 1.7724 1.6048 1.3697 1.4149 1.3883 1.5148 1.7093 1.2039 1.2121 4.7199 1.2120 2.3644 1.1303 1.0971 1.0747 1.0642 1.0498 1.0785 1.0625 1.2994 1.5927 1.0631 6.5243 6.4086 1.0808 1.0663 1.0646 1.0353 1.0352 1.0375 1.0620 1.0936 1.0940 1.1004 1.0996 1.0993 1.0980 1.0996 1.0982 1.0976 1.0864 1.0891 1.0924 1.1004 0.0046 0.0066 0.0255 0.0357 0.0520 0.0304 0.0482 0.0822 0.0893 0.0519 0.1302 0.1187 0.1941 0.1881 0.2698 0.3104 0.3594 0.3917 0.3727 0.4959 0.6718 1.0844 0.8887 1.3145 0.5157 0.6539 0.8049 1.3313 0.6224 0.7628 1.0462 0.8586 0.8534 0.6388 0.9797 0.8076 0.7532 1.0061 0.9272 1.3170 1.2792 1.4072 1.4894 1.5363 0.9352 0.8622 1.2614 2.0850 1.4899 1.9729 1.8334 1.6054 1.6342 1.5090 1.3713 1.4412 1.4570 1.6112 1.8635 1.3410 1.3518 5.3243 1.4045 2.8878 1.3997 1.3706 1.3512 1.3447 1.3323 1.3831 1.3788 1.6963 2.0899 1.4073 9.7555 9.8308 5.4809 5.4801 5.4741 5.3697 5.3774 5.4081 5.5637 5.8685 5.9088 6.0256 6.0562 6.0652 6.0828 6.0959 6.1097 6.1138 6.1751 6.2077 6.3162 6.4564 0.0410 0.0132 0.1051 0.0118 0.3595 0.0135 0.1733 0.1310 6.1995 0.1287 0.2599 0.0900 0.1353 0.1768 6.5469 0.3845 1.1750 0.0923 0.0782 1.2050 0.5511 2.2511 0.4072 0.5182 45.4771 31.7137 2.6520 3.7147 0.4003 5.2863 2.5552 3.3089 2.2493 0.4197 5.5236 5.1417 0.0202 0.4226 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