Gaussian 09 GINC-KIMIK2072 CBGUSER 000090369 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,6,7,17,15,16,10,11,8,9,12,13,18,5,4,14,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s1s12s13;s10;s11;s15s16;s1s2;s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23866.inp" -scrdir="/scratch/" chk=000090369.chk nprocshared=4 mem=3GB #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 000090369 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 19 19 19 14 18 18 4 5 6 7 8 9 10 11 20 21 22 23 24 25 12 26 13 27 15 28 16 29 14 30 14 31 17 32 17 33 34 19 35 36 37 1.3611 1.4046 1.2238 1.565 1.4915 1.5753 1.5691 1.3593 1.3595 1.3949 1.395 1.097 1.0961 1.0977 1.0983 1.0969 1.0964 1.3948 1.0841 1.3949 1.0808 1.3949 1.0865 1.395 1.0844 1.3949 1.0867 1.395 1.0868 1.3947 1.0861 1.3949 1.0862 1.086 1.5 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 6 3 3 8 3 3 10 3 3 3 20 20 21 3 3 3 23 23 24 4 4 12 4 4 13 5 5 15 5 5 16 8 8 14 9 9 14 1 1 12 10 10 17 11 11 17 15 15 16 1 1 2 18 18 18 35 35 36 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 18 5 6 7 6 7 7 8 9 9 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 15 28 28 16 29 29 14 30 30 14 31 31 12 13 13 17 32 32 17 33 33 16 34 34 2 19 19 35 36 37 36 37 37 114.1195 112.418 104.5919 111.8217 115.6056 108.5215 103.5781 117.3062 117.2998 125.394 119.9965 120.0049 119.9986 111.2451 112.8035 111.0197 107.5851 107.0396 106.8576 110.0407 112.3702 112.9942 106.4564 106.0911 108.4965 117.3082 123.4399 119.2509 117.308 126.1374 116.5541 120.0051 121.3733 118.6212 119.988 123.0004 117.0116 119.9986 119.6252 120.3762 119.9883 119.6891 120.3225 119.9789 120.0183 120.0028 120.0009 120.0135 119.9855 120.0064 120.0401 119.9535 120.001 120.0052 119.9939 125.7579 110.0282 124.2138 109.7295 109.3766 109.7285 108.6328 110.6698 108.6742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 4 4 26 26 4 4 27 27 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 14 14 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 19 12 13 2 19 8 9 8 9 8 9 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 17 32 17 32 17 33 17 33 1 13 1 13 1 12 1 12 16 34 16 34 15 34 15 34 35 36 37 35 36 37 89.995 -90.0216 -0.1048 -179.997 -60.0032 120.0139 66.188 -113.7949 177.63 -2.3529 -60.0008 119.975 -179.9949 -0.0192 64.2127 -115.8115 174.044 -64.9523 54.9526 -61.7793 59.2244 179.1293 56.7841 177.7877 -62.3073 -178.4353 -59.997 63.1866 56.9971 175.4353 -61.381 -66.3561 52.0822 175.2658 -179.9835 0.391 -0.0022 -179.6277 179.9928 -0.2784 0.0114 179.7403 179.9916 0.2286 0.0158 -179.7471 -179.9873 0.0847 -0.0115 -179.9395 -0.008 -179.9467 179.6338 -0.3049 -0.0105 179.9739 -179.7657 0.2188 -0.0184 -179.935 179.751 -0.1656 0.0099 -179.9889 179.9421 -0.0567 179.992 0.0086 -0.0698 179.9468 -179.9824 0.001 0.0332 -179.9834 0.0168 -179.981 179.9334 -0.0644 -0.0125 179.9853 179.9863 -0.016 -60.5921 -179.666 61.2101 119.5136 0.4397 -118.6841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10058 LenP2D= 32664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.72D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00012 0.00235 0.00405 0.00512 0.00788 0.01611 0.01629 0.01874 0.02081 0.02133 0.02151 0.02156 0.02157 0.02157 0.02158 0.02158 0.02167 0.02171 0.02199 0.02225 0.02271 0.02378 0.02468 0.02778 0.04343 0.04540 0.05306 0.05369 0.05584 0.05600 0.05819 0.07346 0.07364 0.07743 0.13756 0.15416 0.15805 0.15900 0.15963 0.15987 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16040 0.16047 0.16175 0.16250 0.16541 0.17263 0.17693 0.21411 0.21975 0.21994 0.22080 0.22907 0.23842 0.24401 0.24572 0.25022 0.25125 0.25603 0.26160 0.27062 0.29578 0.32626 0.33166 0.33898 0.33971 0.34019 0.34033 0.34119 0.34172 0.34355 0.34516 0.34540 0.35052 0.35167 0.35188 0.35259 0.35266 0.35300 0.35464 0.35627 0.36307 0.41640 0.42448 0.42666 0.43463 0.44487 0.45156 0.45615 0.46014 0.46402 0.46601 0.46865 0.50431 0.51897 0.53767 0.91768 2.44132 RFO step: Lambda=-4.13920709D-08. 1 2 3 0.00162004 0.00000124 0.00000000 0.00000156 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.71677 2.68697 2.35037 2.92873 2.93035 2.94474 2.94445 2.68675 2.67797 2.68702 2.67856 2.08899 2.08731 2.08698 2.08668 2.08970 2.08721 2.66174 2.07087 2.67195 2.06688 2.66464 2.07245 2.67471 2.06881 2.66197 2.06844 2.65486 2.06860 2.67451 2.07110 2.66774 2.07167 2.07078 2.85816 2.08546 2.07723 2.08563 2.07246 1.91998 1.87161 1.95967 1.96110 1.87090 1.88162 2.07931 2.14428 2.05854 2.07962 2.14367 2.05880 1.94287 1.94975 1.91176 1.89485 1.88115 1.88116 1.91015 1.94580 1.94901 1.88038 1.87961 1.89646 2.12075 2.08200 2.08025 2.11683 2.09884 2.06749 2.11633 2.08224 2.08447 2.11181 2.09886 2.07252 2.07617 2.11526 2.09174 2.07912 2.11294 2.09113 2.08191 2.08476 2.11496 2.09756 2.09002 2.09559 2.10108 2.08770 2.09440 2.08078 2.10104 2.10135 2.15477 1.90448 2.22393 1.92101 1.91578 1.91991 1.91843 1.87085 1.91744 1.59534 -1.60539 0.00793 -3.13326 -0.86487 2.32716 1.27268 -1.81847 -2.94681 0.24522 -0.86897 2.32371 -2.95273 0.23995 1.26639 -1.82412 3.05163 -1.11003 0.97296 -1.11978 1.00174 3.08474 0.93794 3.05946 -1.14072 3.08263 -1.12205 1.00308 0.97219 3.05070 -1.10735 -1.14280 0.93571 3.06085 -3.09515 0.06747 -0.00151 -3.12208 3.09456 -0.05383 0.00284 3.13763 -3.09069 0.06933 0.00230 -3.12087 3.08999 -0.05508 -0.00109 3.13702 0.00023 -3.13712 3.12082 -0.01653 -0.00287 3.13723 -3.13778 0.00232 -0.00073 -3.13707 3.12242 -0.01393 -0.00169 3.13866 -3.13986 0.00049 3.08118 -0.00023 -0.06460 3.13718 -3.07979 0.00152 0.06328 -3.13860 -0.00209 -3.13913 3.13424 -0.00280 0.00328 3.14033 -3.13707 -0.00002 -1.01844 -3.13218 1.03920 2.12357 0.00984 -2.10197 -0.00008 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 0.00002 0.00002 0.00005 -0.00006 0.00001 -0.00002 -0.00003 0.00004 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00011 -0.00005 0.00001 -0.00001 -0.00003 -0.00003 -0.00006 0.00008 -0.00004 0.00012 -0.00010 -0.00005 0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00008 -0.00004 -0.00002 -0.00005 0.00007 -0.00002 0.00006 0.00004 0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00009 0.00007 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00187 0.00185 0.00023 0.00007 -0.00011 -0.00002 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-0.00008 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00005 -0.00001 0.00007 0.00001 -0.00007 0.00269 0.00262 0.00029 0.00029 -0.00157 -0.00180 -0.00153 -0.00176 -0.00157 -0.00180 0.00097 0.00164 0.00086 0.00154 0.00099 0.00167 -0.00062 -0.00069 -0.00060 -0.00049 -0.00056 -0.00048 -0.00062 -0.00069 -0.00060 0.00160 0.00168 0.00175 0.00152 0.00160 0.00167 0.00163 0.00171 0.00178 -0.00029 -0.00015 -0.00006 0.00007 0.00026 0.00034 0.00004 0.00012 0.00058 0.00061 -0.00007 -0.00003 -0.00050 -0.00062 0.00017 0.00004 0.00006 -0.00002 -0.00008 -0.00016 0.00000 0.00003 -0.00008 -0.00005 -0.00003 0.00005 -0.00006 0.00002 -0.00017 -0.00006 -0.00005 0.00007 -0.00009 -0.00002 -0.00001 0.00006 0.00007 -0.00001 0.00004 -0.00003 0.00003 0.00002 -0.00006 -0.00006 0.00007 0.00008 -0.00005 -0.00004 0.00095 0.00086 0.00099 0.00096 0.00087 0.00100 2.71655 2.68696 2.35038 2.92880 2.93020 2.94468 2.94443 2.68675 2.67792 2.68699 2.67858 2.08902 2.08732 2.08699 2.08671 2.08973 2.08724 2.66175 2.07087 2.67201 2.06688 2.66470 2.07247 2.67470 2.06885 2.66202 2.06847 2.65488 2.06864 2.67449 2.07112 2.66780 2.07168 2.07080 2.85817 2.08544 2.07726 2.08566 2.07259 1.92007 1.87166 1.95968 1.96106 1.87085 1.88156 2.07920 2.14439 2.05855 2.07972 2.14351 2.05884 1.94289 1.94978 1.91167 1.89477 1.88117 1.88126 1.91008 1.94576 1.94898 1.88051 1.87954 1.89655 2.12076 2.08202 2.08022 2.11680 2.09889 2.06747 2.11632 2.08220 2.08452 2.11178 2.09880 2.07260 2.07620 2.11526 2.09171 2.07917 2.11291 2.09110 2.08183 2.08491 2.11489 2.09755 2.09001 2.09562 2.10108 2.08772 2.09438 2.08080 2.10105 2.10134 2.15474 1.90449 2.22395 1.92106 1.91573 1.91990 1.91850 1.87086 1.91737 1.59803 -1.60277 0.00822 -3.13297 -0.86644 2.32536 1.27115 -1.82023 -2.94838 0.24342 -0.86801 2.32535 -2.95187 0.24148 1.26738 -1.82245 3.05101 -1.11072 0.97236 -1.12027 1.00118 3.08426 0.93733 3.05878 -1.14132 3.08423 -1.12037 1.00484 0.97371 3.05230 -1.10568 -1.14116 0.93742 3.06263 -3.09543 0.06732 -0.00158 -3.12201 3.09482 -0.05349 0.00288 3.13775 -3.09011 0.06994 0.00223 -3.12090 3.08949 -0.05570 -0.00093 3.13706 0.00029 -3.13714 3.12074 -0.01669 -0.00287 3.13726 -3.13786 0.00227 -0.00076 -3.13702 3.12235 -0.01391 -0.00186 3.13860 -3.13991 0.00056 3.08109 -0.00025 -0.06461 3.13724 -3.07972 0.00151 0.06332 -3.13864 -0.00206 -3.13911 3.13419 -0.00287 0.00335 3.14040 -3.13711 -0.00006 -1.01749 -3.13132 1.04019 2.12453 0.01071 -2.10097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.005179 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213006e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 19 19 19 14 18 18 4 5 6 7 8 9 10 11 20 21 22 23 24 25 12 26 13 27 15 28 16 29 14 30 14 31 17 32 17 33 34 19 35 36 37 1.4377 1.4219 1.2438 1.5498 1.5507 1.5583 1.5581 1.4218 1.4171 1.4219 1.4174 1.1054 1.1046 1.1044 1.1042 1.1058 1.1045 1.4085 1.0959 1.4139 1.0937 1.4101 1.0967 1.4154 1.0948 1.4087 1.0946 1.4049 1.0947 1.4153 1.096 1.4117 1.0963 1.0958 1.5125 1.1036 1.0992 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 4 5 5 6 3 3 8 3 3 10 3 3 3 20 20 21 3 3 3 23 23 24 4 4 12 4 4 13 5 5 15 5 5 16 8 8 14 9 9 14 1 1 12 10 10 17 11 11 17 15 15 16 1 1 2 18 18 18 35 35 36 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 18 5 6 7 6 7 7 8 9 9 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 15 28 28 16 29 29 14 30 30 14 31 31 12 13 13 17 32 32 17 33 33 16 34 34 2 19 19 35 36 37 36 37 37 118.7432 110.0065 107.2353 112.2811 112.363 107.1947 107.8091 119.1358 122.8583 117.9454 119.1537 122.8235 117.9607 111.3182 111.7125 109.5357 108.5671 107.782 107.7825 109.4437 111.4861 111.6698 107.7379 107.6935 108.6592 121.5099 119.29 119.1893 121.2854 120.255 118.4586 121.2568 119.3034 119.4314 120.9975 120.2556 118.7465 118.9559 121.1956 119.848 119.1246 121.0625 119.8128 119.2845 119.448 121.1785 120.1814 119.7494 120.0685 120.3832 119.6165 120.0003 119.2202 120.3806 120.3987 123.4594 109.1189 127.4217 110.0659 109.7659 110.0028 109.918 107.1916 109.8613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 4 4 26 26 4 4 27 27 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 14 14 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 12 13 2 19 8 9 8 9 8 9 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 17 32 17 32 17 33 17 33 1 13 1 13 1 12 1 12 16 34 16 34 15 34 15 34 35 36 37 35 36 91.406 -91.9821 0.4544 -179.5227 -49.5534 133.3365 72.9192 -104.1908 -168.84 14.05 -49.7884 133.1387 -169.1792 13.7479 72.5588 -104.5141 174.8456 -63.6003 55.7466 -64.1586 57.3954 176.7424 53.7403 175.2944 -65.3587 176.6216 -64.2889 57.4725 55.7025 174.792 -63.4465 -65.4774 53.6121 175.3736 -177.3389 3.866 -0.0868 -178.8819 177.3054 -3.0844 0.1629 179.7731 -177.0835 3.9722 0.1318 -178.8125 177.0433 -3.1559 -0.0627 179.7382 0.0134 -179.7435 178.8097 -0.9472 -0.1643 179.7502 -179.7814 0.1331 -0.0417 -179.741 178.9013 -0.798 -0.097 179.832 -179.9008 0.0281 176.5385 -0.013 -3.7012 179.7473 -176.4589 0.087 3.6255 -179.8286 -0.1195 -179.859 179.5789 -0.1606 0.188 179.9274 -179.7407 -0.0012 -58.3522 -179.4605 59.5419 121.6719 0.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,6,7,17,15,16,10,11,8,9,12,13,18,5,4,14,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s1s12s13;s10;s11;s15s16;s1s2;s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340882 0.000000 5.641944 6.071490 0.000000 4.076963 4.666485 1.564981 0.000000 6.362113 6.314303 1.491521 2.540501 0.000000 6.227988 7.093245 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3.437245 2.171908 5.902866 6.556965 6.601094 3.361512 4.429594 6.216542 4.678082 5.316334 6.899745 6.307979 6.147520 2.510058 5.010457 4.817447 6.161558 0.000000 2.673937 3.609504 4.793696 3.462147 5.850532 5.546194 4.974766 3.912652 2.189680 5.817890 7.166771 3.437682 1.094657 2.168215 7.083052 8.231985 8.204039 3.369908 4.447501 6.513770 5.893621 5.122552 6.075732 4.667657 4.772375 5.008313 2.500057 4.991715 7.513365 4.332201 0.000000 7.685288 6.815748 4.736873 5.011568 3.455619 6.020053 5.149672 5.065797 5.810957 2.173280 3.914460 5.888247 6.545637 6.567983 1.095981 3.434559 2.181415 7.701213 9.150028 6.296504 6.145134 6.891389 5.295812 6.198579 4.654005 4.808655 6.151098 2.492834 5.009034 6.275218 7.337131 0.000000 9.468337 9.580647 4.781828 5.839792 3.452716 4.960748 5.535702 5.806176 7.157405 3.909613 2.176884 7.067809 8.224827 8.170391 3.434958 1.096279 2.177703 10.037883 11.437816 4.650244 4.757023 6.061636 5.110202 6.502766 5.883566 4.979316 7.504861 5.006146 2.483693 7.343332 9.230105 4.345181 0.000000 9.353724 8.843120 5.504202 6.217079 3.955203 6.302479 6.098319 6.129943 7.351860 3.443508 3.447593 7.175774 8.253364 8.161843 2.184618 2.181583 1.095812 9.573377 10.992827 6.263348 6.223925 7.362534 5.874289 7.193083 5.985684 5.465753 7.718848 4.344199 4.338096 7.411174 9.182401 2.518618 2.514354 0.000000 2.640566 3.183020 8.352616 6.808371 9.078721 8.952662 8.961329 6.368504 6.035449 8.837716 10.251461 5.063104 4.626196 4.015388 9.796922 11.093411 10.893739 2.156575 1.103577 10.040994 8.868954 8.604026 10.055041 8.798090 8.748954 7.226745 6.681577 8.044736 10.644546 5.059392 4.257250 9.823045 12.032451 11.699909 0.000000 3.343118 2.640442 8.814690 7.290927 9.257428 9.595670 9.498152 6.688896 6.699385 8.782379 10.402021 5.372737 5.378481 4.587815 9.526042 11.041078 10.645454 2.149494 1.099221 10.676133 9.450647 9.439532 10.561771 9.530530 9.160274 7.418725 7.424026 7.985127 10.936494 5.176545 5.188435 9.382267 11.982502 11.324044 1.803524 0.000000 2.649011 3.176380 8.336408 6.804576 8.865106 8.856349 9.216118 6.016444 6.380372 8.638113 9.888081 4.612028 5.073964 4.017001 9.459125 10.616300 10.426365 2.155843 1.103670 9.959627 8.564486 8.650897 10.263710 9.203367 9.086126 6.668445 7.233218 7.990732 10.276002 4.231428 5.081639 9.503659 11.478144 11.160993 1.776504 1.802974 0.000000 0.7451451 0.1829007 0.1635707 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9935 LenP2D= 32220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.20D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.552254425167 -807.550968465553 0.001285959614 -807.784822182260 -0.233853716707 -807.219827740369 0.564994441891 -807.916678361435 -0.696850621066 -807.958488208602 -0.041809847166 -807.962150949255 -0.003662740653 -807.962252173754 -0.000101224498 -807.962274163885 -0.000021990131 -807.962277460687 -0.000003296802 -807.962256397989 0.000021062698 -807.962256865981 -0.000000467992 -807.962256738555 0.000000127427 -807.962256941425 -0.000000202870 -807.962256952377 -0.000000010952 -807.962256952829 -0.000000000452 -807.962256952894 -0.000000000065 -807.962256952894 0.000000000001 -807.962256953 18 8.051041435100e+02 -4.602636225522e+03 1.629023835801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80172706e-01 4.99432346e-01 -1.84881483e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 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 -0.039360797 -0.008334936 -0.003846773 0.026490546 -0.014903109 0.011455744 -0.016877950 0.045741988 0.003662079 0.088814501 0.014457179 0.020970970 -0.002549656 0.010195890 -0.010556094 0.004440076 -0.008290337 0.001355226 0.003342079 -0.004497704 -0.001293055 -0.026154944 -0.016002427 -0.027274756 -0.041316548 0.003392135 0.019251708 -0.002520288 -0.008181101 0.008702078 0.009306948 -0.003425766 -0.008234670 -0.003163293 -0.006320325 -0.015832696 -0.012649768 0.003891781 0.009066082 0.042472088 0.015633799 0.003345181 -0.002859349 -0.005960369 0.007871429 0.007631752 -0.003759355 -0.005449478 0.009099788 -0.011290118 -0.002234902 -0.034255649 -0.000015528 -0.006627863 -0.001376585 -0.003824365 0.001708215 0.006381611 0.001214475 0.000766559 -0.001078051 -0.003061116 -0.005183737 -0.004392549 0.001096027 0.003377675 0.005161098 -0.000707286 -0.002454171 -0.004462511 0.003591896 -0.001029466 -0.002241683 -0.003846814 0.003832422 0.006590009 -0.001232527 -0.002194900 0.008136224 0.002307517 0.002761915 -0.005822450 0.002565228 0.002991978 -0.002541194 0.007226025 -0.002013448 -0.005123608 -0.002975331 -0.004097734 -0.006527240 0.000140981 0.003101541 -0.001082246 -0.004993835 0.004379902 0.004836664 -0.000840628 -0.004852684 0.003796529 -0.005887200 -0.000345617 -0.005358410 0.006520136 -0.000876538 -0.000343776 -0.003959475 0.001577351 -0.004441368 0.004334597 -0.005779474 0.088814501 0.014454086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.990121179749 -807.990263241123 -0.000142061374 -807.990263872304 -0.000000631181 -807.990329621304 -0.000065749000 -807.990327188496 0.000002432808 -807.990330473685 -0.000003285189 -807.990330373366 0.000000100318 -807.990330515363 -0.000000141997 -807.990330517612 -0.000000002249 -807.990330517891 -0.000000000278 -807.990330517914 -0.000000000023 -807.990330517949 -0.000000000035 -807.990330518 12 8.038311895838e+02 -4.545699733026e+03 1.601325205791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.809260 -18.766191 -10.036596 -9.965825 -9.928889 -9.916810 -9.912252 -9.912098 -9.911876 -9.911659 -9.909297 -9.907429 -9.903568 -9.902483 -9.902182 -9.901058 -9.898573 -9.888034 -9.887684 -1.011219 -0.940702 -0.791666 -0.773488 -0.738335 -0.699996 -0.683221 -0.671221 -0.666103 -0.654167 -0.621230 -0.581324 -0.560626 -0.547366 -0.538674 -0.516887 -0.499443 -0.463251 -0.443234 -0.433221 -0.432142 -0.412907 -0.408417 -0.403090 -0.402237 -0.394354 -0.389910 -0.380703 -0.375090 -0.369433 -0.363303 -0.353151 -0.344685 -0.338157 -0.337764 -0.327389 -0.320110 -0.316410 -0.311325 -0.304545 -0.296540 -0.285709 -0.280160 -0.263579 -0.234872 -0.231754 -0.222795 -0.221567 -0.208634 -0.050465 -0.043530 -0.040615 -0.034977 -0.030505 0.061806 0.078587 0.085615 0.092865 0.095450 0.101065 0.112324 0.116815 0.125540 0.130823 0.132226 0.136150 0.138304 0.140184 0.142134 0.150025 0.158666 0.163151 0.166817 0.170817 0.173832 0.178230 0.187834 0.191148 0.195951 0.198735 0.208017 0.219203 0.224873 0.232341 0.242605 0.245595 0.251233 0.258628 0.261956 0.266419 0.273886 0.281443 0.284805 0.291204 0.293698 0.302003 0.313417 0.322246 0.337403 0.343440 0.346818 0.349678 0.356548 0.362668 0.364973 0.370567 0.372597 0.375194 0.386791 0.390894 0.398214 0.402311 0.409684 0.415016 0.421411 0.428125 0.433879 0.437266 0.446263 0.451741 0.455719 0.469271 0.486324 0.491509 0.492909 0.507211 0.513925 0.523599 0.538851 0.555134 0.568510 0.583641 0.599561 0.618982 0.627202 0.631978 0.634624 0.640910 0.649783 0.656077 0.664007 0.687343 0.696685 0.705929 0.724333 0.741347 0.781394 0.788524 0.829167 0.858834 0.874600 0.892240 0.899872 0.912629 0.921146 0.932092 0.939898 0.948939 0.963803 0.973497 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85931 0.94629 0.90957 1.05027 1.13801 1.24034 0.25776 0.32867 0.44647 1.13255 0.85913 0.98003 0.85244 1.23820 1.11123 1.02279 0.36116 0.32740 0.32384 1.17436 0.81381 0.72152 0.57709 0.85046 0.85918 0.86733 0.05368 0.03028 0.01089 1.17443 0.81387 0.75247 0.44407 0.89530 0.81032 0.86474 -0.13771 0.05483 -0.12128 1.17444 0.81388 0.75304 0.43181 0.85617 0.88090 0.83116 -0.04157 -0.12587 -0.00031 1.17426 0.81422 0.72396 0.71918 0.92160 0.89136 0.88957 0.22163 0.21429 0.18423 1.17426 0.81422 0.72389 0.71864 0.92246 0.91022 0.87009 0.25533 0.20640 0.15825 1.17437 0.81399 0.75153 0.55014 0.92401 0.81604 0.87588 0.09487 0.17909 0.18482 1.17437 0.81400 0.74855 0.57544 0.90918 0.82228 0.88690 0.02524 0.24024 0.20883 1.17438 0.81401 0.75169 0.54577 0.88337 0.89650 0.83589 0.19454 0.04722 0.23693 1.17437 0.81402 0.74892 0.56829 0.86304 0.91213 0.84248 0.11667 0.15147 0.22835 1.17436 0.81404 0.75105 0.55595 0.91698 0.82515 0.88157 0.06100 0.21565 0.17565 1.17436 0.81404 0.75037 0.55372 0.93147 0.81859 0.87294 0.13772 0.18588 0.13726 1.17444 0.81400 0.77082 0.34468 0.73913 0.87059 0.92023 -0.09092 0.09166 -0.04439 1.17441 0.81412 0.75449 0.53425 0.86021 0.91129 0.83347 0.05846 0.13596 0.16658 1.17441 0.81411 0.75360 0.53379 0.87353 0.89325 0.83715 0.18295 0.00331 0.17580 1.17442 0.81416 0.75430 0.54037 0.86677 0.90887 0.82807 0.11859 0.12205 0.12020 1.17473 0.81405 0.81432 0.24189 0.89961 0.76208 0.74929 0.07658 0.10348 0.13091 1.17417 0.81433 0.72775 0.71085 0.85357 0.95190 0.93976 0.13729 0.21834 0.21239 0.51219 0.27682 0.51197 0.25721 0.51107 0.25512 0.51095 0.25262 0.51237 0.27945 0.51178 0.25519 0.51508 0.23181 0.51778 0.23537 0.51571 0.23314 0.51856 0.23854 0.51231 0.24473 0.51238 0.24608 0.51621 0.25731 0.51653 0.26109 0.51603 0.25638 0.50277 0.24649 0.50538 0.24734 0.50269 0.24636 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 O O 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 -0.309053 -0.208766 0.041400 0.448968 0.426361 -0.754313 -0.753772 -0.364743 -0.405029 -0.380288 -0.419756 -0.371406 -0.376357 0.409763 -0.243235 -0.241903 -0.247795 0.233058 -0.740342 0.210992 0.230812 0.233811 0.236433 0.208181 0.233026 0.253113 0.246856 0.251151 0.242896 0.242968 0.241545 0.226479 0.222381 0.227587 0.250738 0.247284 0.250957 0.00000 -5.01202501e-02 5.88464754e-01 -3.31150996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1274 1.4957 -0.8417 1.7210 -95.5950 -111.5697 -109.7336 -1.1411 -0.7246 5.5461 10.0378 -5.9369 -4.1008 -1.1411 -0.7246 5.5461 -115.3983 -8.7396 -9.8610 26.8712 -23.9702 -34.0088 -3.0034 0.4602 2.2870 -24.0426 -5919.7945 -1487.7337 -625.5557 -22.3563 -42.3245 -167.5591 -19.5220 71.8991 -9.2228 -1344.8434 -1244.3132 -354.5793 71.6169 51.1700 -33.9933 0 -807.9903305 4.213E-9 2.223E-5 7.4628537,-4.4139754,-3.0488783,-0.8483709,-0.5387155,4.1233653 C01 [X(C17H18O2)] -0.0501203 0.5884648 -0.331151 @ 0.000070464 0.000016744 0.000022327 -0.000005639 0.000017298 -0.000017367 -0.000059918 0.000029268 -0.000007237 -0.000010300 0.000018838 0.000049265 0.000064296 -0.000061330 -0.000033452 0.000014647 -0.000043000 0.000016386 0.000014303 -0.000021548 -0.000009138 -0.000035901 -0.000029328 -0.000049018 0.000042048 0.000001862 -0.000017532 -0.000012856 0.000044779 0.000008368 -0.000024317 0.000021964 0.000009686 0.000046809 0.000011257 0.000011498 0.000003491 -0.000012343 -0.000024890 -0.000106647 -0.000009737 0.000001483 0.000021469 -0.000011748 -0.000001577 -0.000008797 -0.000007421 0.000003600 -0.000010330 -0.000010428 0.000015412 0.000006850 0.000002962 0.000015925 0.000000625 0.000010030 0.000030333 0.000006085 0.000002285 -0.000001445 0.000001985 -0.000007341 -0.000004456 0.000000564 0.000002524 -0.000004615 0.000001798 0.000006208 -0.000003758 -0.000003601 0.000012068 0.000003011 0.000007583 -0.000001477 -0.000001882 0.000006620 0.000003434 0.000012061 0.000004241 0.000005268 -0.000004027 -0.000015180 0.000005164 -0.000004120 -0.000001452 -0.000002467 -0.000005496 -0.000006035 -0.000000758 -0.000002313 -0.000001059 0.000003365 0.000002071 -0.000006120 0.000000440 0.000007558 0.000000322 -0.000006244 0.000002221 -0.000004686 -0.000002654 0.000003769 0.000004627 0.000008658 -0.000014091 -0.000001197 0.000008034 -0.000001067 -0.000004795 -0.000004625 -0.000007492 236.1806999999999 AuxInfo=1/0/N:19,6,7,17,15,16,10,11,8,9,12,13,18,5,4,14,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s1s12s13;s10;s11;s15s16;s1s2;s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000090369 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,6,7,17,15,16,10,11,8,9,12,13,18,5,4,14,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s1s12s13;s10;s11;s15s16;s1s2;s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24680.inp" -scrdir="/scratch/" chk=000090369-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090369 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000162 0.000051 0.051870 0.015512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.803114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.5529979584 226 528 226 68 68 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 37 37 37 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 0 236.1806999999999 AuxInfo=1/0/N:19,6,7,17,15,16,10,11,8,9,12,13,18,5,4,14,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s1s12s13;s10;s11;s15s16;s1s2;s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349215 0.000000 5.817224 6.476150 0.000000 4.270002 5.033532 1.549816 0.000000 6.532170 6.784529 1.550673 2.539873 0.000000 6.387713 7.473761 1.558289 2.502267 2.582943 0.000000 6.610314 7.124599 1.558134 2.580867 2.502178 2.518184 0.000000 3.739217 4.554532 2.563009 1.421766 3.000787 3.159413 3.893479 0.000000 3.744177 4.561555 2.606414 1.417120 3.746864 3.497353 2.937831 2.432704 0.000000 6.443921 6.197042 2.564112 3.003428 1.421906 3.895951 3.156119 3.340838 3.960321 0.000000 7.655801 7.985395 2.607016 3.745644 1.417432 2.939369 3.499905 3.955997 5.042656 2.433287 0.000000 2.456083 3.486292 3.873625 2.469553 4.352570 4.416578 5.045252 1.408532 2.822498 4.450915 5.323951 0.000000 2.454895 3.487909 3.905279 2.467488 4.903013 4.669229 4.347830 2.818064 1.413933 4.937695 6.183089 2.450943 0.000000 1.437652 2.807849 4.382086 2.833669 5.130198 5.026715 5.210182 2.426820 2.430340 5.127208 6.283234 1.408655 1.404891 0.000000 7.481684 6.951938 3.874218 4.357296 2.467951 5.046229 4.412687 4.453833 5.331511 1.410067 2.818526 5.467970 6.210241 6.255434 0.000000 8.551514 8.588364 3.905061 4.901686 2.465539 4.351484 4.668077 4.934230 6.182408 2.813369 1.415397 6.202017 7.244396 7.237077 2.438579 0.000000 8.482224 8.133838 4.408525 5.157414 2.859392 5.237691 5.048000 5.150984 6.311183 2.449066 2.453059 6.272858 7.264585 7.233501 1.415291 1.411709 0.000000 1.421886 1.243764 6.673604 5.144103 7.182528 7.455363 7.395334 4.592986 4.601842 6.820141 8.348172 3.322284 3.326310 2.460615 7.697944 9.083366 8.799110 0.000000 2.391249 2.474024 8.087619 6.542883 8.645240 8.754110 8.815027 5.936929 5.949806 8.318774 9.774231 4.586042 4.595180 3.746788 9.170437 10.512554 10.244307 1.512472 0.000000 7.484166 8.500017 2.214221 3.484438 2.886677 1.105448 2.718768 4.188587 4.431031 4.269877 2.849270 5.491312 5.683437 6.111874 5.268268 4.200266 5.247551 8.531507 9.847586 0.000000 6.262100 7.431895 2.218523 2.789163 2.839267 1.104558 3.501240 2.915243 3.961554 4.136086 2.934447 4.121901 4.925976 4.974879 5.152915 4.249176 5.206762 7.350444 8.592786 1.794340 0.000000 6.146004 7.483260 2.190632 2.690134 3.529629 1.104382 2.788607 3.463058 3.291858 4.725694 4.034504 4.499521 4.371156 4.863800 5.976503 5.448482 6.285607 7.322816 8.536236 1.785315 1.784603 0.000000 7.672157 8.149102 2.189190 3.526889 2.687812 2.788194 1.104224 4.722372 4.032669 3.456325 3.293604 5.974201 5.444789 6.257372 4.490142 4.368490 4.879431 8.455320 9.886908 2.534466 3.778063 3.219034 0.000000 6.556351 7.318846 2.216488 2.888174 3.486154 2.720487 1.105822 4.272233 2.849579 4.187398 4.434491 5.273707 4.198817 5.226517 5.489241 5.683738 6.134650 7.447780 8.786351 2.960141 3.775564 2.536607 1.784989 0.000000 6.530341 6.705699 2.217808 2.836908 2.786798 3.500955 1.104506 4.131209 2.935257 2.908557 3.962007 5.149400 4.245191 5.178377 4.115760 4.920950 4.991348 7.128060 8.578453 3.773060 4.386375 3.779057 1.783422 1.795637 0.000000 4.618496 5.313984 2.742582 2.178721 2.728491 3.126426 4.247181 1.095861 3.427547 3.201290 3.342594 2.165744 3.913776 3.418009 4.091555 4.203571 4.531446 5.403109 6.703274 4.026756 2.598951 3.693656 4.877837 4.781426 4.581546 0.000000 4.612676 5.319213 2.832311 2.183212 4.072559 3.723224 2.552262 3.432753 1.093747 4.301054 5.367850 3.916044 2.160871 3.413161 5.683348 6.532715 6.673230 5.406192 6.710411 4.478187 4.433143 3.407394 3.631141 2.206745 2.459801 4.343932 0.000000 5.778014 5.363976 2.744225 2.732695 2.179679 4.250124 3.121809 3.203075 3.348644 1.096694 3.428947 4.091285 4.207561 4.509838 2.170434 3.909913 3.438605 6.052447 7.563684 4.779494 4.587804 4.881805 3.685995 4.024469 2.590012 3.402665 3.665206 0.000000 8.013155 8.620400 2.832894 4.070140 2.184345 2.552657 3.728312 4.295683 5.366242 3.434229 1.094767 5.675112 6.532217 6.644616 3.913072 2.166175 3.434558 8.850019 10.227422 2.208310 2.454216 3.631650 3.413647 4.483836 4.436490 3.658473 5.658468 4.346113 0.000000 2.674974 3.605160 4.748547 3.465009 5.022546 5.168336 6.027620 2.186133 3.917004 5.076202 5.821770 1.094572 3.437245 2.171908 5.902866 6.556965 6.601093 3.361513 4.429595 6.216542 4.678081 5.316334 6.899744 6.307978 6.147520 2.510058 5.010457 4.817446 6.161557 0.000000 2.673937 3.609504 4.793695 3.462147 5.850531 5.546194 4.974766 3.912651 2.189680 5.817890 7.166771 3.437683 1.094657 2.168215 7.083052 8.231985 8.204038 3.369908 4.447501 6.513770 5.893621 5.122553 6.075731 4.667657 4.772375 5.008313 2.500057 4.991715 7.513364 4.332201 0.000000 7.685288 6.815749 4.736873 5.011568 3.455618 6.020053 5.149671 5.065797 5.810957 2.173280 3.914459 5.888247 6.545638 6.567983 1.095980 3.434559 2.181413 7.701213 9.150029 6.296504 6.145133 6.891388 5.295812 6.198578 4.654005 4.808655 6.151098 2.492834 5.009033 6.275217 7.337131 0.000000 9.468337 9.580647 4.781829 5.839792 3.452716 4.960748 5.535702 5.806177 7.157406 3.909613 2.176884 7.067809 8.224828 8.170391 3.434958 1.096279 2.177703 10.037883 11.437817 4.650244 4.757023 6.061636 5.110203 6.502766 5.883566 4.979316 7.504861 5.006146 2.483693 7.343332 9.230106 4.345180 0.000000 9.353725 8.843121 5.504203 6.217080 3.955203 6.302480 6.098319 6.129944 7.351861 3.443508 3.447593 7.175775 8.253365 8.161844 2.184619 2.181583 1.095813 9.573377 10.992828 6.263349 6.223925 7.362534 5.874290 7.193083 5.985685 5.465754 7.718848 4.344200 4.338096 7.411174 9.182401 2.518618 2.514354 0.000000 2.640566 3.183020 8.352616 6.808371 9.078722 8.952662 8.961329 6.368504 6.035449 8.837716 10.251461 5.063105 4.626196 4.015389 9.796922 11.093411 10.893739 2.156575 1.103577 10.040994 8.868955 8.604026 10.055041 8.798090 8.748954 7.226745 6.681578 8.044736 10.644546 5.059393 4.257250 9.823045 12.032452 11.699909 0.000000 3.343119 2.640442 8.814690 7.290927 9.257428 9.595671 9.498153 6.688896 6.699385 8.782380 10.402022 5.372737 5.378481 4.587815 9.526043 11.041079 10.645454 2.149495 1.099222 10.676133 9.450648 9.439533 10.561771 9.530531 9.160274 7.418726 7.424026 7.985127 10.936494 5.176546 5.188436 9.382268 11.982503 11.324044 1.803524 0.000000 2.649011 3.176379 8.336407 6.804576 8.865106 8.856349 9.216118 6.016444 6.380371 8.638113 9.888081 4.612027 5.073963 4.017001 9.459125 10.616300 10.426365 2.155843 1.103669 9.959626 8.564486 8.650896 10.263709 9.203366 9.086126 6.668445 7.233218 7.990732 10.276001 4.231428 5.081639 9.503659 11.478144 11.160993 1.776503 1.802974 0.000000 C17H18O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,6,7,17,15,16,10,11,8,9,12,13,18,5,4,14,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OO1CC3C3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s5;s5;s8;s9;s1s12s13;s10;s11;s15s16;s1s2;s18;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7451451 0.1829007 0.1635707 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= 11325 NPrTT= 57744 LenC2= 9935 LenP2D= 32220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.20D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.609116323684 -807.583582510225 0.025533813459 -807.803375677099 -0.219793166873 -807.324752964654 0.478622712445 -807.956187624173 -0.631434659520 -807.986845320530 -0.030657696357 -807.990119132440 -0.003273811910 -807.990234827578 -0.000115695139 -807.990256452729 -0.000021625151 -807.990260266394 -0.000003813665 -807.990339241073 -0.000078974679 -807.990339505549 -0.000000264477 -807.990339500181 0.000000005368 -807.990339767692 -0.000000267511 -807.990339807169 -0.000000039477 -807.990339807472 -0.000000000303 -807.990339807643 -0.000000000171 -807.990339807656 -0.000000000013 -807.990339808 18 8.038310852002e+02 -4.545699404210e+03 1.601324981244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859095. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.53D+02 8.90D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.00D+02 2.81D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.57D-01 5.89D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.30D-04 8.80D-04. 68 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.41D-08 1.14D-05. 8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.49D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.29D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 522 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.770 -6.557 172.356 15.309 -2.172 142.874 379.636 -19.374 323.244 44.562 -2.461 286.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2769.500S 2017-06-16T21:20:15.000+02:00 -18.80926 -18.76619 -10.03660 -9.96583 -9.92890 -9.91682 -9.91226 -9.91209 -9.91188 -9.91167 -9.90931 -9.90744 -9.90356 -9.90248 -9.90218 -9.90105 -9.89857 -9.88804 -9.88768 -1.01122 -0.94071 -0.79167 -0.77348 -0.73834 -0.70000 -0.68322 -0.67122 -0.66610 -0.65417 -0.62124 -0.58133 -0.56063 -0.54737 -0.53867 -0.51689 -0.49945 -0.46324 -0.44324 -0.43322 -0.43214 -0.41291 -0.40842 -0.40309 -0.40224 -0.39435 -0.38991 -0.38070 -0.37509 -0.36943 -0.36330 -0.35315 -0.34468 -0.33816 -0.33777 -0.32739 -0.32011 -0.31641 -0.31133 -0.30455 -0.29654 -0.28571 -0.28016 -0.26358 -0.23487 -0.23176 -0.22280 -0.22157 -0.20863 -0.05047 -0.04353 -0.04062 -0.03497 -0.03051 0.06180 0.07858 0.08561 0.09287 0.09544 0.10107 0.11232 0.11681 0.12553 0.13082 0.13222 0.13615 0.13830 0.14018 0.14213 0.15002 0.15866 0.16315 0.16681 0.17081 0.17383 0.17823 0.18782 0.19114 0.19595 0.19874 0.20800 0.21920 0.22487 0.23233 0.24259 0.24559 0.25123 0.25863 0.26195 0.26641 0.27387 0.28144 0.28478 0.29118 0.29369 0.30200 0.31342 0.32223 0.33739 0.34342 0.34681 0.34966 0.35654 0.36267 0.36498 0.37056 0.37259 0.37520 0.38676 0.39088 0.39820 0.40233 0.40967 0.41501 0.42141 0.42815 0.43387 0.43727 0.44625 0.45174 0.45571 0.46927 0.48631 0.49149 0.49291 0.50721 0.51392 0.52360 0.53885 0.55513 0.56851 0.58365 0.59956 0.61899 0.62721 0.63198 0.63464 0.64090 0.64978 0.65606 0.66400 0.68736 0.69670 0.70593 0.72435 0.74135 0.78138 0.78853 0.82917 0.85883 0.87460 0.89222 0.89986 0.91263 0.92115 0.93209 0.93990 0.94894 0.96380 0.97349 0.99914 1.00669 1.01643 1.04484 1.05565 1.05983 1.06641 1.08476 1.09218 1.10053 1.11349 1.12700 1.13906 1.15393 1.17823 1.18873 1.20949 1.23043 1.28770 1.29780 1.33774 1.36645 1.44339 1.47730 1.50659 1.51929 1.63594 1.74934 22.29868 22.35762 22.38282 22.53649 22.56356 22.56494 22.57879 22.60314 22.60694 22.62553 22.65590 22.67886 22.69179 22.71289 22.75182 22.78365 22.78808 41.51641 41.54346 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 O O 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 -0.309066 -0.208759 0.041315 0.448902 0.426392 -0.754381 -0.753708 -0.364705 -0.405022 -0.380336 -0.419701 -0.371449 -0.376405 0.409887 -0.243231 -0.241875 -0.247784 0.233034 -0.740355 0.211010 0.230837 0.233829 0.236410 0.208161 0.233020 0.253113 0.246836 0.251193 0.242892 0.242993 0.241542 0.226469 0.222362 0.227581 0.250743 0.247288 0.250966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.309066 -0.208759 0.041315 0.448902 0.426392 -0.078705 -0.076116 -0.111592 -0.158186 -0.129143 -0.176809 -0.128456 -0.134863 0.409887 -0.016762 -0.019513 -0.020203 0.233034 0.008642 0.00000 1.63353919e-02 -5.72643571e-01 -3.61234428e-01 2.39770216e+02 -6.55702587e+00 1.72355671e+02 1.53086609e+01 -2.17167828e+00 1.42874371e+02 -36.2327 -0.0003 0.0002 0.0005 2.7955 3.5914 11.8213 31.3625 38.4294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.0495 31.2916 38.3066 47.7499 50.1549 77.8988 88.1279 128.3312 176.5102 207.6783 237.0699 255.6968 274.1176 302.7444 306.1964 321.8380 347.6611 356.6581 398.9781 402.9848 411.0708 440.5705 472.8387 529.2785 549.8250 556.4533 570.3086 615.9682 620.8575 633.9163 672.7770 707.4571 732.3849 752.5184 775.1510 791.7802 832.4702 843.0154 855.6561 872.8969 912.1107 927.6186 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