Gaussian 09 GINC-KIMIK2032 CBGUSER 000238644 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:8,9,14,15,12,13,6,7,10,16,11,17,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.2,10.3,11.3,12.3,14.1,17.1/rA:31OO1NN1CCCCCC2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s5;s3;s11;s11;s12;s13;s14s15;s1s2s16;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2042.inp" -scrdir="/scratch/" chk=000238644.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238644 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 31 17 5 11 26 10 6 7 10 8 18 19 9 20 21 9 22 23 24 25 12 13 14 27 15 28 16 29 16 30 17 1.3861 0.9932 1.2125 1.484 1.3972 1.0189 1.1533 1.5573 1.5566 1.4826 1.5336 1.1082 1.1028 1.5377 1.1063 1.1048 1.5384 1.1034 1.105 1.1036 1.1053 1.4157 1.4228 1.3883 1.0864 1.3857 1.0863 1.4082 1.0957 1.4086 1.0952 1.4632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 11 3 3 3 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 11 26 26 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 17 17 2 16 16 111.8233 125.6868 115.5896 117.8344 109.1559 112.5802 108.6998 106.2064 109.2086 110.9161 105.7173 110.1327 112.8563 110.4105 112.5115 105.2862 107.1426 111.0695 111.3863 110.846 110.8859 105.5724 106.0594 111.5143 110.8211 111.6083 110.66 106.2577 107.2699 111.2147 110.4371 111.227 110.5927 106.1448 122.9538 117.3057 119.7319 119.6309 121.1411 119.215 119.8008 120.4212 119.7766 120.7239 120.1772 119.0989 120.4962 120.4042 119.0994 119.6135 118.6895 121.6968 118.2949 111.871 129.8338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 4 4 10 10 5 5 1 1 -1 -2 181.1585 estimate D2E/DX2|estimate D2E/DX2 179.8231 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 31 31 11 11 11 26 26 26 5 5 26 26 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 13 13 3 3 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 15 15 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 2 16 6 7 10 6 7 10 12 13 12 13 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 17 15 17 14 17 14 17 1 2 1 2 0.3517 -179.8259 175.9707 58.2963 -64.9983 7.0554 -110.6189 126.0865 8.2782 -172.7913 176.9698 -4.0996 -98.9549 141.7681 24.4293 22.6641 -96.6129 146.0484 142.331 23.054 -94.2848 110.9265 -10.266 -127.6427 -8.477 -129.6695 112.9538 -127.0238 111.7837 -5.5929 -28.2656 -149.9602 91.8849 90.8276 -30.8669 -149.0218 -151.8677 86.4378 -31.7171 -8.903 -130.7328 111.6888 112.4306 -9.3992 -126.9776 -130.6483 107.5218 -10.0566 23.1635 144.9856 -97.3296 144.7979 -93.38 24.3048 -97.0918 24.7303 142.4151 178.727 0.0469 -0.1786 -178.8588 -178.8331 0.7341 0.1334 179.7006 0.4199 -179.612 179.1256 -0.9064 -0.3277 179.8243 -179.8977 0.2543 -0.6113 179.5526 179.4203 -0.4158 0.5636 -179.6054 -179.5864 0.2446 179.048 -1.1556 -0.7845 179.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7572 LenP2D= 25190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.46D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00283 0.00396 0.01132 0.01253 0.01738 0.01780 0.01876 0.01878 0.01989 0.02000 0.02018 0.02060 0.02093 0.02141 0.02153 0.02218 0.03243 0.04146 0.04304 0.04895 0.05078 0.05268 0.05434 0.05477 0.05768 0.06129 0.06196 0.06537 0.06797 0.06900 0.07213 0.07332 0.07927 0.08447 0.09352 0.09617 0.11245 0.14333 0.15872 0.15966 0.15995 0.16001 0.16032 0.16120 0.19692 0.20757 0.22000 0.22692 0.22918 0.24049 0.24657 0.25067 0.25324 0.25568 0.25924 0.27250 0.27508 0.28078 0.29600 0.32805 0.33027 0.33092 0.33142 0.33266 0.33280 0.33321 0.33433 0.33905 0.34167 0.34236 0.34743 0.35265 0.35309 0.37113 0.40003 0.41237 0.43565 0.43908 0.44492 0.45896 0.46397 0.48011 0.48542 0.49454 0.90832 1.24858 RFO step: Lambda=-4.27048027D-07. 1 2 0.00056285 0.00000038 0.00000180 0.00000178 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.66821 1.87883 2.37704 2.79093 2.63968 1.92917 2.25522 2.95860 2.99042 2.81843 2.91920 2.08746 2.08910 2.95175 2.08197 2.08614 2.93257 2.08549 2.09000 2.08497 2.08914 2.69966 2.70219 2.65185 2.06565 2.64643 2.07369 2.68264 2.06948 2.68766 2.06643 2.78870 1.88577 2.21472 2.02100 2.04115 1.88597 1.95452 1.93401 1.80494 1.92384 1.95526 1.81007 1.89859 1.95356 1.92005 2.00499 1.87471 1.85748 1.90366 1.92953 1.95262 1.94601 1.87487 1.79761 1.95608 1.93085 1.96832 1.93113 1.88016 1.84646 1.95259 1.91975 1.95852 1.91375 1.87311 2.14522 2.06771 2.07025 2.09584 2.10717 2.07971 2.10879 2.08361 2.09078 2.11484 2.10076 2.06754 2.10251 2.10200 2.07867 2.07406 2.07230 2.13681 2.10988 1.96696 2.20634 3.15970 3.12952 0.00318 -3.13987 3.07070 1.09405 -1.10304 -0.19588 -2.17253 1.91356 0.04959 -3.09331 -2.96575 0.17453 -1.44646 2.79356 0.72478 0.62793 -1.41523 2.79917 2.72096 0.67780 -1.39098 1.75059 -0.35883 -2.41661 -0.27577 -2.38519 1.84021 -2.34717 1.82660 -0.23118 -0.74310 -2.86349 1.32099 1.28499 -0.83539 -2.93410 -2.88063 1.28217 -0.81654 -0.17500 -2.31264 1.89053 1.90269 -0.23496 -2.31497 -2.28041 1.86513 -0.21488 0.56461 2.69847 -1.50491 2.67668 -1.47265 0.60715 -1.49929 0.63457 2.71438 -3.13287 0.04186 0.01003 -3.09843 3.13500 -0.00347 -0.00784 3.13687 -0.00223 -3.13394 3.10675 -0.02496 -0.00225 -3.14064 3.13621 -0.00217 -0.00787 3.13934 3.12402 -0.01196 0.01009 -3.13734 -3.13467 0.00109 3.12938 -0.01376 -0.00638 3.13366 0.00000 0.00003 0.00025 -0.00005 0.00007 -0.00001 0.00001 0.00007 0.00010 0.00003 0.00001 -0.00006 0.00004 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00006 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00013 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00007 0.00001 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00006 0.00005 0.00002 -0.00018 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00009 0.00000 0.00002 0.00004 -0.00008 0.00005 0.00006 0.00001 -0.00004 -0.00003 0.00004 -0.00009 0.00001 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00006 -0.00010 0.00001 -0.00007 -0.00003 -0.00004 -0.00006 0.00007 0.00007 -0.00004 0.00000 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0.00002 -0.00001 0.00006 -0.00008 0.00000 -0.00007 0.00012 -0.00015 0.00005 2.66826 1.87893 2.37736 2.79068 2.63983 1.92916 2.25530 2.95906 2.99087 2.81854 2.91919 2.08726 2.08925 2.95183 2.08196 2.08600 2.93265 2.08554 2.08981 2.08494 2.08904 2.69960 2.70217 2.65190 2.06564 2.64651 2.07366 2.68264 2.06943 2.68765 2.06636 2.78838 1.88540 2.21470 2.02105 2.04111 1.88583 1.95462 1.93460 1.80486 1.92358 1.95498 1.80986 1.89878 1.95313 1.92042 2.00494 1.87485 1.85736 1.90363 1.92958 1.95244 1.94604 1.87513 1.79756 1.95614 1.93085 1.96784 1.93134 1.88041 1.84646 1.95250 1.91971 1.95852 1.91365 1.87334 2.14523 2.06772 2.07023 2.09584 2.10713 2.07975 2.10887 2.08347 2.09084 2.11485 2.10082 2.06747 2.10242 2.10204 2.07872 2.07409 2.07245 2.13664 2.10954 1.96726 2.20638 3.15734 3.13008 0.00305 -3.13982 3.06980 1.09327 -1.10400 -0.19695 -2.17348 1.91244 0.05016 -3.09292 -2.96502 0.17509 -1.44622 2.79339 0.72458 0.62819 -1.41538 2.79899 2.72073 0.67716 -1.39166 1.75051 -0.35859 -2.41670 -0.27568 -2.38479 1.84028 -2.34659 1.82749 -0.23062 -0.74363 -2.86345 1.32067 1.28474 -0.83508 -2.93414 -2.88045 1.28291 -0.81615 -0.17539 -2.31298 1.88999 1.90207 -0.23551 -2.31573 -2.28081 1.86479 -0.21542 0.56525 2.69900 -1.50416 2.67711 -1.47233 0.60770 -1.49871 0.63503 2.71506 -3.13308 0.04147 0.01000 -3.09863 3.13523 -0.00319 -0.00778 3.13698 -0.00225 -3.13401 3.10691 -0.02486 -0.00228 -3.14061 3.13612 -0.00220 -0.00784 3.13930 3.12411 -0.01194 0.01008 -3.13728 -3.13474 0.00109 3.12931 -0.01364 -0.00653 3.13371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000034 0.002479 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.774297e-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 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 31 17 5 11 26 10 6 7 10 8 18 19 9 20 21 9 22 23 24 25 12 13 14 27 15 28 16 29 16 30 17 1.412 0.9942 1.2579 1.4769 1.3969 1.0209 1.1934 1.5656 1.5825 1.4914 1.5448 1.1046 1.1055 1.562 1.1017 1.1039 1.5519 1.1036 1.106 1.1033 1.1055 1.4286 1.4299 1.4033 1.0931 1.4004 1.0973 1.4196 1.0951 1.4222 1.0935 1.4757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001 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 17 5 5 11 3 3 3 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 2 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 11 26 26 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 17 17 2 16 16 108.0468 126.8938 115.795 116.9496 108.0581 111.9856 110.8104 103.4154 110.228 112.0281 103.7092 108.7811 111.9308 110.0105 114.8773 107.413 106.426 109.0714 110.5537 111.877 111.4982 107.4221 102.9953 112.0754 110.6298 112.7765 110.6456 107.7253 105.7944 111.8754 109.9937 112.2149 109.6497 107.3215 122.9122 118.4709 118.6168 120.0827 120.732 119.1585 120.825 119.3819 119.7929 121.1717 120.3647 118.4613 120.4647 120.4358 119.0992 118.8349 118.7339 122.4304 120.8873 112.6987 126.4139 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A56 4 10 5 1 -1 181.0377 -DE/DX|=|-0.0002 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 31 31 11 11 11 26 26 26 5 5 26 26 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 13 13 3 3 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 15 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 2 16 6 7 10 6 7 10 12 13 12 13 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 17 15 17 14 17 14 17 1 2 1 0.1819 -179.9013 175.9384 62.6847 -63.1997 -11.2229 -124.4765 109.639 2.8413 -177.2334 -169.9252 10.0001 -82.8763 160.0593 41.5266 35.9779 -81.0865 160.3809 155.8996 38.8353 -79.6974 100.3013 -20.5595 -138.4617 -15.8005 -136.6613 105.4365 -134.4827 104.6565 -13.2457 -42.5765 -164.0658 75.6872 73.6247 -47.8645 -168.1116 -165.0478 73.4629 -46.7841 -10.0267 -132.5046 108.3194 109.0159 -13.4619 -132.638 -130.6579 106.8642 -12.3118 32.3497 154.6107 -86.2251 153.3622 -84.3768 34.7873 -85.9029 36.3581 155.5223 -179.5001 2.3985 0.5748 -177.5267 179.6225 -0.199 -0.449 179.7295 -0.1278 -179.5613 178.0035 -1.43 -0.1289 -179.9452 179.6918 -0.1245 -0.4511 179.8709 178.9929 -0.6851 0.5781 -179.7564 -179.6032 0.0624 179.3003 -0.7884 -0.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:8,9,14,15,12,13,6,7,10,16,11,17,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.2,10.3,11.3,12.3,14.1,17.1/rA:31OO1NN1CCCCCC2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s5;s3;s11;s11;s12;s13;s14s15;s1s2s16;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232584 0.000000 6.325271 6.503469 0.000000 8.128442 7.514034 3.421824 0.000000 7.510517 7.344406 1.483974 2.635738 0.000000 8.795266 8.820729 2.478675 3.465357 1.557252 0.000000 7.733009 7.331253 2.529620 3.507795 1.556568 2.490179 0.000000 9.320467 9.360696 3.292203 4.709093 2.463930 1.533626 2.476981 0.000000 8.963569 8.711589 3.482673 4.608102 2.489626 2.454358 1.537656 1.538361 0.000000 7.741914 7.311347 2.410573 1.153322 1.482551 2.478339 2.503709 3.669518 3.601969 0.000000 4.977305 5.117769 1.397221 3.889377 2.563885 3.831277 3.167065 4.520484 4.384669 3.099989 0.000000 4.791118 4.317781 2.471529 3.662130 3.037963 4.549869 3.243323 5.212097 4.703316 3.129403 1.415713 0.000000 4.106789 4.844410 2.408421 5.165277 3.817770 4.846289 4.429623 5.447655 5.472465 4.425524 1.422797 2.454897 0.000000 3.661934 2.931756 3.721790 4.791602 4.424090 5.924825 4.507718 6.533916 5.947426 4.433160 2.423872 1.388316 2.807886 0.000000 2.721127 3.662657 3.680822 6.010120 4.987164 6.152683 5.416872 6.720652 6.566711 5.418908 2.429874 2.813721 1.385720 2.434647 0.000000 2.360741 2.425650 4.203673 5.866816 5.244236 6.620956 5.459488 7.200146 6.780446 5.435493 2.807774 2.430617 2.426039 1.408152 1.408637 0.000000 1.386065 1.212459 5.666792 7.107234 6.675377 8.076274 6.796099 8.625104 8.124098 6.783958 4.270572 3.753286 3.774479 2.470235 2.508206 1.463192 0.000000 9.607066 9.484463 3.350034 3.206853 2.200242 1.108180 3.050677 2.182997 2.968272 2.499925 4.640197 5.175807 5.744300 6.560455 7.013116 7.376312 8.813903 0.000000 8.768483 9.041322 2.552889 3.959946 2.230519 1.102775 3.412220 2.205259 3.398622 3.053325 3.940433 4.908667 4.701335 6.227870 6.066337 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 1.13229 0.85947 0.94633 0.88066 1.02103 1.18287 1.26605 0.24640 0.40806 0.51634 1.13243 0.85925 0.97019 0.83656 1.24354 1.13257 1.03895 0.38388 0.28848 0.35215 1.15909 0.83114 0.81121 0.76655 0.94190 0.97953 1.19553 0.11174 0.20811 0.47190 1.16035 0.82965 0.94632 0.73663 0.82688 1.01243 0.90947 0.20094 0.16647 0.18517 1.17440 0.81390 0.73971 0.50343 0.84922 0.81821 0.89679 -0.04804 -0.06698 -0.08166 1.17429 0.81413 0.72452 0.67339 0.85366 0.90725 0.90530 0.14572 0.24070 0.14572 1.17428 0.81415 0.72486 0.65836 0.91096 0.92933 0.82946 0.16201 0.23350 0.08339 1.17428 0.81425 0.72616 0.60418 0.92042 0.90668 0.83931 0.23738 0.15912 0.06250 1.17428 0.81425 0.72444 0.61470 0.87371 0.89233 0.90153 0.12651 0.16479 0.15760 1.17460 0.81356 0.78373 0.31290 0.79705 0.90886 0.84289 0.23682 0.17776 0.20602 1.17441 0.81407 0.77259 0.28714 0.84035 0.94104 0.79047 -0.05372 -0.18926 0.14972 1.17426 0.81408 0.74954 0.49507 0.93769 0.90264 0.82195 0.06705 0.11301 0.23844 1.17428 0.81409 0.74427 0.54232 0.92151 0.90674 0.82535 0.10560 0.15480 0.25992 1.17438 0.81393 0.75261 0.58979 0.92684 0.93433 0.75354 0.08877 0.15718 0.21801 1.17439 0.81398 0.75562 0.55160 0.94030 0.92314 0.75236 0.06013 0.13596 0.19893 1.17424 0.81400 0.75075 0.41845 0.88731 0.91986 0.84561 -0.04687 -0.20920 0.19369 1.17455 0.81383 0.80783 0.18380 0.91799 0.80703 0.76013 0.14252 0.12046 0.16555 0.51064 0.23645 0.51434 0.24664 0.51081 0.22505 0.51354 0.23786 0.51464 0.24601 0.51591 0.26051 0.51534 0.25193 0.51547 0.24987 0.49855 0.20350 0.51894 0.22318 0.51957 0.25245 0.51104 0.22172 0.51099 0.21233 0.47220 0.14871 4.8069 -5.0267 1.5080 7.1167 -89.7964 -103.8905 -105.2430 0.2294 6.9734 8.3878 9.8469 -4.2472 -5.5997 0.2294 6.9734 8.3878 -20.8401 -36.7897 11.2494 -13.4683 -66.0419 -3.5255 -11.2045 -18.4863 11.5771 27.6651 -4937.8664 -847.0908 -600.8910 206.2819 139.9203 -110.7701 108.4527 120.5170 57.4854 -1174.1558 -1072.0864 -269.0715 -9.2653 84.2438 -46.3433 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 0 216.15129999999988 AuxInfo=1/0/N:8,9,14,15,12,13,6,7,10,16,11,17,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.2,10.3,11.3,12.3,14.1,17.1/rA:31OO1NN1CCCCCC2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s5;s3;s11;s11;s12;s13;s14s15;s1s2s16;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323653 0.000000 6.422780 6.536992 0.000000 8.286612 7.609458 3.498463 0.000000 7.610436 7.370416 1.476896 2.684707 0.000000 8.880131 8.845836 2.462909 3.534108 1.565625 0.000000 7.883652 7.391996 2.536797 3.596094 1.582465 2.470831 0.000000 9.152827 9.196742 3.067762 4.859186 2.446196 1.544775 2.483475 0.000000 8.987487 8.697924 3.390487 4.778647 2.518329 2.423369 1.562001 1.551851 0.000000 7.869455 7.371139 2.443518 1.193413 1.491447 2.508050 2.549318 3.746327 3.705922 0.000000 5.070894 5.156248 1.396860 3.975858 2.570883 3.824326 3.217559 4.304988 4.326196 3.143760 0.000000 4.862931 4.316813 2.482074 3.791373 3.060348 4.571176 3.297970 5.084048 4.698438 3.207132 1.428598 0.000000 4.185600 4.889943 2.429057 5.233954 3.838391 4.846539 4.502645 5.187334 5.404090 4.462964 1.429935 2.458131 0.000000 3.714196 2.914197 3.749030 4.930915 4.461808 5.959095 4.581485 6.399431 5.951937 4.522726 2.453548 1.403298 2.817193 0.000000 2.785171 3.715778 3.717908 6.106027 5.027109 6.173018 5.511173 6.483064 6.523007 5.482523 2.461338 2.832253 1.400433 2.446531 0.000000 2.404049 2.442090 4.250269 5.996017 5.297092 6.662216 5.559041 7.022193 6.773132 5.525473 2.854250 2.459010 2.450241 1.419590 1.422249 0.000000 1.411956 1.257876 5.725724 7.245218 6.739218 8.129871 6.906522 8.459722 8.131886 6.884381 4.329366 3.791658 3.816195 2.491425 2.540007 1.475716 0.000000 9.750816 9.539455 3.389138 3.368856 2.187464 1.104635 2.863758 2.185038 2.763988 2.590522 4.682858 5.223608 5.810747 6.626516 7.097006 7.465952 8.914305 0.000000 8.912093 9.104504 2.608243 3.850031 2.228494 1.105504 3.449202 2.246173 3.433165 2.952594 3.983188 4.946456 4.777257 6.283586 6.152700 6.817194 8.289579 1.781361 0.000000 7.017706 6.514860 2.552688 4.168092 2.203936 3.320589 1.101730 3.163165 2.221740 3.159654 2.775069 2.702912 3.957521 3.825369 4.794613 4.753583 6.040673 3.889207 4.164191 0.000000 8.386704 7.603706 3.380596 3.340006 2.224751 3.109644 1.103935 3.315204 2.218642 2.568222 3.919210 3.645219 5.293157 4.854905 6.185408 6.017187 7.283287 3.140052 4.128960 1.777860 0.000000 10.213814 10.297447 4.110692 5.614318 3.432568 2.210354 3.436421 1.103592 2.225351 4.586228 5.385211 6.181467 6.211376 7.502485 7.528166 8.113615 9.551236 2.482537 2.710445 4.177549 4.116077 0.000000 8.577692 8.860960 2.873710 5.418799 2.814557 2.193953 2.951346 1.105982 2.200395 4.252069 3.996223 4.976543 4.613449 6.190283 5.905929 6.605561 8.023263 3.098172 2.532424 3.293159 3.962271 1.784465 0.000000 8.920913 8.682770 3.923063 5.725131 3.363258 3.384146 2.222923 2.218161 1.103317 4.631401 4.652325 5.005586 5.571876 6.113950 6.586231 6.836137 8.119751 3.837426 4.295208 2.395645 2.892527 2.759881 2.444669 0.000000 9.959346 9.514495 4.299152 4.982656 3.174054 2.881083 2.200658 2.187289 1.105524 4.063789 5.265035 5.495870 6.425414 6.759605 7.533027 7.693736 9.032780 2.791076 3.936965 3.014707 2.355034 2.430167 3.077182 1.779271 0.000000 6.747005 7.166433 1.020873 4.118189 2.129690 2.483439 3.292875 3.042612 3.789286 3.107616 2.070256 3.370880 2.571540 4.520348 3.966040 4.778117 6.237096 3.511183 2.233714 3.394369 4.208771 3.957551 2.639589 4.296235 4.711458 0.000000 5.827968 4.963401 2.756407 3.121681 2.763737 4.328470 2.800281 4.920174 4.334033 2.637232 2.198128 1.093093 3.457608 2.158437 3.924752 3.440421 4.649445 4.779983 4.873861 2.396364 2.847070 5.979359 5.048429 4.760388 4.958896 3.754114 0.000000 4.824426 5.849786 2.648205 5.734031 4.123489 4.805104 4.927367 5.071492 5.573370 4.898377 2.188289 3.452728 1.097347 3.914539 2.166221 3.443274 4.703236 5.838925 4.540512 4.510993 5.833738 5.997005 4.351165 5.732418 6.621809 2.349222 4.368863 0.000000 4.059095 2.583353 4.648893 5.247559 5.134858 6.683944 5.075463 7.137173 6.510846 5.009581 3.449889 2.173067 3.912114 1.095119 3.432373 2.167090 2.671572 7.237506 7.100828 4.323777 5.133588 8.230413 7.031041 6.663042 7.211081 5.494100 2.489600 5.009450 0.000000 2.419676 4.018027 4.597322 7.102961 5.981091 7.010730 6.500379 7.259051 7.405755 6.483179 3.454369 3.925705 2.169903 3.434900 1.093506 2.175142 2.760719 7.980101 6.887256 5.777676 7.227829 8.260962 6.572828 7.405686 8.449349 4.667904 5.018077 2.499627 4.329558 0.000000 0.994236 2.369501 7.378502 9.090606 8.525942 9.830343 8.741805 10.098094 9.870777 8.730893 6.011183 5.687884 5.174332 4.441857 3.774318 3.250000 1.962630 10.680763 9.884310 7.848901 9.190059 11.164464 9.534568 9.776123 10.823732 7.730771 6.594392 5.815902 4.592041 3.386006 0.000000 1.0862728 0.2104845 0.1998854 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7567 LenP2D= 25127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.395336396699 -762.385138340492 0.010198056207 -762.604295615811 -0.219157275319 -762.615238691696 -0.010943075885 -762.726616897211 -0.111378205516 -762.729729277931 -0.003112380719 -762.730360684152 -0.000631406222 -762.730516588028 -0.000155903876 -762.730528413358 -0.000011825330 -762.730650863405 -0.000122450047 -762.730650516118 0.000000347287 -762.730651161968 -0.000000645850 -762.730651215548 -0.000000053580 -762.730651244438 -0.000000028890 -762.730651247049 -0.000000002611 -762.730651247173 -0.000000000124 -762.730651247213 -0.000000000040 -762.730651247185 0.000000000028 -762.730651247 18 7.596897892724e+02 -4.034430636251e+03 1.383717009116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89116267e+00 -1.97764099e+00 5.93299197e-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 8 8 7 7 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 -0.008404610 -0.029665366 -0.008809855 -0.019869625 0.065420949 0.025025960 0.004178978 0.001284627 0.004573809 -0.008449337 0.074882060 -0.049884858 -0.012396659 -0.002316458 -0.010544413 0.009039590 0.002828120 -0.004708510 -0.004824041 0.006937754 0.011319536 0.005571418 -0.010013194 0.002641444 0.008486835 0.000895892 0.010960482 0.008465111 -0.069075830 0.045527474 0.012712119 -0.009198236 -0.005551409 0.006633476 0.002914137 -0.000136884 0.002555783 0.003280051 0.000413941 -0.006510884 0.007399061 0.004006015 -0.008749425 -0.009969661 -0.001492029 -0.003332310 0.005578749 0.001852334 0.012434801 -0.041665565 -0.015906649 -0.002865372 0.000429909 0.002692778 -0.003412645 -0.000089067 -0.001869761 0.000023800 -0.000521609 -0.004950512 0.000427633 0.000006751 -0.001433862 0.000494462 -0.000501876 -0.000598471 -0.001654340 -0.000583394 0.000032223 0.000559600 -0.000146534 0.000542442 0.000280823 0.000122384 -0.001283122 -0.000838964 -0.000604171 -0.001539812 0.002855940 0.002833908 0.000143473 0.003636510 -0.005533998 -0.002394049 -0.000760678 -0.000681204 -0.000110862 0.000576966 0.001462072 0.000459969 0.003135044 0.004289743 0.001023179 0.074882060 0.016513059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.744458998600 -762.744738049199 -0.000279050600 -762.744737848284 0.000000200915 -762.744739425847 -0.000001577563 -762.744714141907 0.000025283940 -762.744713998773 0.000000143134 -762.744714333464 -0.000000334690 -762.744714406300 -0.000000072837 -762.744714440185 -0.000000033884 -762.744714443314 -0.000000003129 -762.744714443384 -0.000000000070 -762.744714443438 -0.000000000054 -762.744714443425 0.000000000013 -762.744714443 13 7.589545894693e+02 -4.016805988532e+03 1.375299184319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -18.798379 -18.751544 -14.042138 -14.024033 -10.025133 -10.007151 -9.969959 -9.953961 -9.933772 -9.922388 -9.920118 -9.918787 -9.918004 -9.916704 -9.916432 -9.916214 -9.912970 -1.001476 -0.920471 -0.893361 -0.843328 -0.796752 -0.771931 -0.706840 -0.691172 -0.676373 -0.671218 -0.601166 -0.579374 -0.559842 -0.544924 -0.537774 -0.507564 -0.490566 -0.471900 -0.464612 -0.436438 -0.410438 -0.407514 -0.394980 -0.391941 -0.387617 -0.384594 -0.377271 -0.363937 -0.358006 -0.348933 -0.338132 -0.330794 -0.327116 -0.322838 -0.313031 -0.309190 -0.305881 -0.301105 -0.291000 -0.278089 -0.262363 -0.237446 -0.222881 -0.194422 -0.076482 -0.047112 -0.027764 -0.023745 0.012483 0.038660 0.048187 0.049407 0.063055 0.080188 0.087159 0.091563 0.099620 0.109566 0.117459 0.130880 0.137897 0.146794 0.148899 0.150555 0.156448 0.161942 0.167792 0.176255 0.192953 0.194411 0.197602 0.212659 0.214575 0.222572 0.236159 0.239966 0.250552 0.262472 0.263729 0.274373 0.277723 0.284504 0.290821 0.302572 0.307397 0.310442 0.325035 0.333567 0.338511 0.350794 0.359118 0.362389 0.364388 0.378031 0.384983 0.393085 0.393286 0.394549 0.401649 0.415913 0.416291 0.424653 0.431315 0.436150 0.441210 0.453642 0.469556 0.474816 0.491552 0.502150 0.512778 0.519704 0.534246 0.552422 0.560977 0.604409 0.615536 0.624634 0.628041 0.642454 0.654724 0.658976 0.677807 0.696223 0.704647 0.712251 0.721158 0.799499 0.805498 0.814763 0.831097 0.832663 0.850629 0.865282 0.887649 0.922097 0.924291 0.936250 0.961503 0.965073 0.983463 1.006783 1.023838 1.037079 1.056426 1.058193 1.072399 1.091259 1.102576 1.137287 1.168631 1.173274 1.201147 1.227535 1.248418 1.277160 1.319229 1.371835 1.380188 1.432784 1.488953 1.561538 1.586863 1.733042 22.260260 22.435252 22.480609 22.549387 22.565523 22.572813 22.585766 22.620243 22.636738 22.647894 22.662762 22.724668 22.777183 31.482399 31.541226 41.470649 41.556313 29.116417 29.117336 22.045324 22.047748 15.956982 15.960392 15.957062 15.947438 15.956574 15.956981 15.957955 15.953823 15.954658 15.954376 15.958284 15.954547 15.954232 2.501030 2.845926 1.774220 2.222554 1.478883 1.528248 1.609728 1.571184 1.501384 1.569388 1.724870 1.420599 1.498412 1.492054 1.591506 1.300121 1.336248 1.148134 1.596378 1.098115 1.751565 1.370360 1.169473 1.772659 1.403846 1.379014 1.309393 1.342505 1.588243 1.264437 1.383737 1.650373 1.447989 1.462794 1.725164 1.486884 1.340214 1.535858 1.478913 1.513098 2.291273 1.172565 2.460407 1.617423 1.896302 1.405405 1.859890 1.837419 1.968322 1.204875 1.548196 1.394380 1.085184 1.266769 1.323155 1.217797 1.304855 1.715716 1.359217 1.341295 1.328536 1.745889 1.807826 1.456800 1.554515 1.605216 1.790788 1.204167 1.514135 1.363477 1.564769 1.460604 1.324385 1.220574 1.473244 1.790872 1.320119 1.316187 1.326728 1.601220 1.554559 1.616734 1.614922 1.638652 1.807841 1.453088 1.377474 1.695663 1.545996 1.741871 1.572410 1.895365 1.652495 1.790633 2.212641 1.720930 2.015153 1.861995 1.914311 2.416411 2.200236 1.975390 1.861507 1.813687 2.024812 1.779527 1.974604 1.993206 1.815500 1.924817 1.720238 2.464462 2.261924 2.095292 2.055030 2.527216 2.789268 2.570045 2.437154 2.182869 2.047971 2.361289 2.285263 2.425537 2.267720 2.354497 2.238568 2.831251 2.990035 3.048832 2.777762 3.162320 2.722831 2.722974 3.039729 2.857812 2.931803 2.981392 2.987376 2.836677 3.263953 3.039674 2.864772 2.973113 2.704225 2.889267 2.695464 2.725732 2.871628 2.670447 2.825229 3.004834 2.773992 2.770325 2.813258 2.842565 3.412363 2.829684 3.114766 3.054227 3.050508 3.993400 4.830655 5.185458 57.411839 57.420473 57.407391 57.417169 57.406897 57.403427 57.412137 57.401347 57.374229 57.389992 57.375215 57.399601 57.383118 80.060062 80.069969 105.853799 105.841310 7.589545894693D+02 PT2721.500S 2018-01-11T07:25:45.000+01:00 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 O O N N 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 -0.459509 -0.238003 -0.476700 0.025711 0.401032 -0.584685 -0.520298 -0.444281 -0.444131 -0.254186 0.473201 -0.313727 -0.448896 -0.409398 -0.306414 0.252144 0.106307 0.252914 0.239024 0.264144 0.248593 0.239352 0.223583 0.232729 0.234658 0.297950 0.257884 0.227983 0.267241 0.276684 0.379093 0.00000 -10.00715 -9.96996 -9.95396 -9.93377 -9.92239 -9.92012 -9.91879 -9.91800 -9.91670 -9.91643 -9.91621 -9.91297 -1.00148 -0.92047 -0.89336 -0.84333 -0.79675 -0.77193 -0.70684 -0.69117 -0.67637 -0.67122 -0.60117 -0.57937 -0.55984 -0.54492 -0.53777 -0.50756 -0.49057 -0.47190 -0.46461 -0.43644 -0.41044 -0.40751 -0.39498 -0.39194 -0.38762 -0.38459 -0.37727 -0.36394 -0.35801 -0.34893 -0.33813 -0.33079 -0.32712 -0.32284 -0.31303 -0.30919 -0.30588 -0.30110 -0.29100 -0.27809 -0.26236 -0.23745 -0.22288 -0.19442 -0.07648 -0.04711 -0.02776 -0.02375 0.01248 0.03866 0.04819 0.04941 0.06306 0.08019 0.08716 0.09156 0.09962 0.10957 0.11746 0.13088 0.13790 0.14679 0.14890 0.15056 0.15645 0.16194 0.16779 0.17625 0.19295 0.19441 0.19760 0.21266 0.21457 0.22257 0.23616 0.23997 0.25055 0.26247 0.26373 0.27437 0.27772 0.28450 0.29082 0.30257 0.30740 0.31044 0.32503 0.33357 0.33851 0.35079 0.35912 0.36239 0.36439 0.37803 0.38498 0.39309 0.39329 0.39455 0.40165 0.41591 0.41629 0.42465 0.43132 0.43615 0.44121 0.45364 0.46956 0.47482 0.49155 0.50215 0.51278 0.51970 0.53425 0.55242 0.56098 0.60441 0.61554 0.62463 0.62804 0.64245 0.65472 0.65898 0.67781 0.69622 0.70465 0.71225 0.72116 0.79950 0.80550 0.81476 0.83110 0.83266 0.85063 0.86528 0.88765 0.92210 0.92429 0.93625 0.96150 0.96507 0.98346 1.00678 1.02384 1.03708 1.05643 1.05819 1.07240 1.09126 1.10258 1.13729 1.16863 1.17327 1.20115 1.22754 1.24842 1.27716 1.31923 1.37184 1.38019 1.43278 1.48895 1.56154 1.58686 1.73304 22.26026 22.43525 22.48061 22.54939 22.56552 22.57281 22.58577 22.62024 22.63674 22.64789 22.66276 22.72467 22.77718 31.48240 31.54123 41.47065 41.55631 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 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0.51187 0.21594 0.47370 0.14641 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 O O N N 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 -0.450413 -0.263755 -0.471513 -0.004525 0.377473 -0.557924 -0.500095 -0.439599 -0.421473 -0.239257 0.469302 -0.328609 -0.433066 -0.385718 -0.307443 0.257971 0.102369 0.244646 0.239255 0.256668 0.244745 0.237865 0.219721 0.227227 0.226655 0.301926 0.255643 0.220652 0.269195 0.272186 0.379890 0.00000 1.92029837e+00 -1.91150273e+00 5.33312820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8809 -4.8586 1.3555 7.0190 -90.3039 -104.7657 -106.0499 0.5745 7.0002 9.1915 10.0693 -4.3925 -5.6767 0.5745 7.0002 9.1915 -19.7771 -33.4962 13.1309 -14.0934 -64.5198 -0.3064 -12.7360 -21.5672 13.1772 29.6339 -4938.9560 -896.9693 -636.8535 172.4190 164.5652 -141.5692 129.9422 147.8794 84.3820 -1182.5559 -1083.8607 -289.3561 -2.1915 94.0193 -64.3368 0 -762.7447144 4.597E-9 8.06E-5 7.4862462,-3.2657519,-4.2204943,0.4271297,5.2044949,6.8336267 C01 [X(C13H14N2O2)] 1.9202984 -1.9115027 0.5333128 @ 0.000003639 -0.000025179 -0.000024129 -0.000139280 0.000194850 0.000065209 0.000155251 -0.000037274 -0.000017003 -0.000082327 0.000005460 0.000008086 -0.000344345 -0.000090043 -0.000074602 0.000207399 0.000063023 -0.000009615 -0.000010643 0.000153146 0.000105342 -0.000099633 -0.000093676 -0.000019039 0.000058839 0.000010656 0.000055360 0.000237043 0.000052370 -0.000019142 -0.000053695 0.000013090 0.000036758 0.000018656 -0.000017089 -0.000023561 0.000022121 -0.000002496 0.000004096 -0.000010979 0.000013268 -0.000003624 -0.000079414 -0.000019763 -0.000003299 -0.000096004 0.000067984 0.000023634 0.000277677 -0.000276633 -0.000082775 -0.000049910 -0.000036827 -0.000003627 -0.000038799 -0.000024206 -0.000031455 0.000006065 -0.000023459 -0.000000702 0.000003945 -0.000042377 -0.000003332 0.000025927 0.000030314 0.000035771 0.000027233 0.000056579 -0.000014604 -0.000009436 0.000002080 -0.000011476 -0.000020880 -0.000014598 -0.000029174 -0.000008411 0.000009223 -0.000000076 0.000000438 -0.000015480 0.000013463 0.000009788 0.000018128 0.000011341 -0.000005705 -0.000019059 -0.000005146 0.000013956 0.000014468 0.000004070 -0.000018517 0.000033517 0.000013252 216.15129999999988 AuxInfo=1/0/N:8,9,14,15,12,13,6,7,10,16,11,17,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.2,10.3,11.3,12.3,14.1,17.1/rA:31OO1NN1CCCCCC2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s5;s3;s11;s11;s12;s13;s14s15;s1s2s16;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000238644 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:8,9,14,15,12,13,6,7,10,16,11,17,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.2,10.3,11.3,12.3,14.1,17.1/rA:31OO1NN1CCCCCC2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s5;s3;s11;s11;s12;s13;s14s15;s1s2s16;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2769.inp" -scrdir="/scratch/" chk=000238644-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238644 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000356 0.000104 0.079405 0.021838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.368210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.8075272059 198 464 198 61 61 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 31 31 31 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 0 216.15129999999988 AuxInfo=1/0/N:8,9,14,15,12,13,6,7,10,16,11,17,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.2,10.3,11.3,12.3,14.1,17.1/rA:31OO1NN1CCCCCC2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s5;s3;s11;s11;s12;s13;s14s15;s1s2s16;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323653 0.000000 6.422781 6.536991 0.000000 8.286612 7.609458 3.498462 0.000000 7.610437 7.370416 1.476895 2.684707 0.000000 8.880132 8.845836 2.462909 3.534108 1.565625 0.000000 7.883652 7.391996 2.536797 3.596094 1.582464 2.470830 0.000000 9.152828 9.196742 3.067763 4.859185 2.446196 1.544775 2.483474 0.000000 8.987488 8.697925 3.390487 4.778647 2.518329 2.423369 1.562002 1.551850 0.000000 7.869455 7.371139 2.443517 1.193413 1.491448 2.508050 2.549318 3.746327 3.705922 0.000000 5.070895 5.156248 1.396860 3.975857 2.570882 3.824326 3.217559 4.304988 4.326196 3.143760 0.000000 4.862931 4.316813 2.482074 3.791372 3.060348 4.571176 3.297970 5.084048 4.698438 3.207132 1.428598 0.000000 4.185601 4.889943 2.429057 5.233954 3.838391 4.846539 4.502645 5.187335 5.404090 4.462964 1.429935 2.458130 0.000000 3.714196 2.914197 3.749030 4.930915 4.461808 5.959095 4.581486 6.399432 5.951937 4.522726 2.453548 1.403298 2.817192 0.000000 2.785171 3.715778 3.717908 6.106026 5.027109 6.173017 5.511172 6.483064 6.523007 5.482523 2.461338 2.832252 1.400433 2.446531 0.000000 2.404049 2.442089 4.250269 5.996018 5.297092 6.662216 5.559041 7.022194 6.773132 5.525473 2.854250 2.459010 2.450242 1.419590 1.422249 0.000000 1.411956 1.257876 5.725723 7.245218 6.739218 8.129871 6.906521 8.459722 8.131886 6.884381 4.329366 3.791658 3.816195 2.491425 2.540007 1.475715 0.000000 9.750816 9.539455 3.389138 3.368856 2.187464 1.104634 2.863757 2.185037 2.763988 2.590522 4.682858 5.223607 5.810747 6.626516 7.097005 7.465952 8.914304 0.000000 8.912094 9.104504 2.608243 3.850031 2.228494 1.105504 3.449202 2.246174 3.433166 2.952594 3.983188 4.946456 4.777257 6.283586 6.152700 6.817194 8.289579 1.781361 0.000000 7.017706 6.514859 2.552688 4.168092 2.203936 3.320589 1.101730 3.163166 2.221740 3.159655 2.775069 2.702912 3.957521 3.825370 4.794612 4.753583 6.040672 3.889207 4.164192 0.000000 8.386705 7.603705 3.380596 3.340006 2.224751 3.109644 1.103936 3.315204 2.218642 2.568222 3.919210 3.645219 5.293157 4.854905 6.185408 6.017187 7.283287 3.140051 4.128960 1.777861 0.000000 10.213815 10.297447 4.110692 5.614317 3.432568 2.210353 3.436420 1.103592 2.225350 4.586228 5.385211 6.181466 6.211376 7.502486 7.528165 8.113615 9.551236 2.482537 2.710445 4.177549 4.116077 0.000000 8.577692 8.860960 2.873709 5.418798 2.814556 2.193952 2.951345 1.105982 2.200395 4.252068 3.996222 4.976542 4.613449 6.190283 5.905928 6.605560 8.023262 3.098171 2.532424 3.293159 3.962271 1.784465 0.000000 8.920913 8.682770 3.923063 5.725130 3.363258 3.384146 2.222923 2.218161 1.103317 4.631402 4.652324 5.005586 5.571875 6.113950 6.586231 6.836136 8.119750 3.837426 4.295208 2.395644 2.892527 2.759882 2.444669 0.000000 9.959347 9.514495 4.299153 4.982656 3.174054 2.881082 2.200659 2.187289 1.105524 4.063790 5.265035 5.495870 6.425414 6.759606 7.533027 7.693737 9.032780 2.791075 3.936965 3.014708 2.355034 2.430167 3.077182 1.779272 0.000000 6.747006 7.166433 1.020873 4.118188 2.129690 2.483440 3.292874 3.042612 3.789286 3.107616 2.070255 3.370879 2.571540 4.520348 3.966039 4.778117 6.237096 3.511184 2.233714 3.394369 4.208771 3.957551 2.639588 4.296235 4.711458 0.000000 5.827968 4.963400 2.756407 3.121682 2.763737 4.328471 2.800281 4.920174 4.334033 2.637233 2.198127 1.093093 3.457608 2.158437 3.924751 3.440421 4.649445 4.779983 4.873861 2.396364 2.847071 5.979359 5.048429 4.760388 4.958897 3.754114 0.000000 4.824426 5.849786 2.648205 5.734031 4.123489 4.805104 4.927366 5.071492 5.573370 4.898377 2.188289 3.452727 1.097347 3.914539 2.166220 3.443274 4.703236 5.838925 4.540513 4.510993 5.833738 5.997005 4.351165 5.732417 6.621810 2.349222 4.368862 0.000000 4.059095 2.583352 4.648893 5.247559 5.134858 6.683944 5.075463 7.137173 6.510847 5.009582 3.449890 2.173068 3.912114 1.095120 3.432373 2.167090 2.671572 7.237506 7.100828 4.323777 5.133588 8.230413 7.031040 6.663042 7.211082 5.494100 2.489600 5.009450 0.000000 2.419676 4.018027 4.597322 7.102961 5.981092 7.010731 6.500379 7.259052 7.405755 6.483179 3.454370 3.925704 2.169904 3.434899 1.093506 2.175142 2.760718 7.980102 6.887257 5.777676 7.227830 8.260963 6.572828 7.405686 8.449349 4.667904 5.018077 2.499627 4.329558 0.000000 0.994236 2.369501 7.378502 9.090607 8.525943 9.830344 8.741805 10.098095 9.870778 8.730893 6.011184 5.687884 5.174333 4.441857 3.774319 3.250000 1.962630 10.680764 9.884311 7.848901 9.190060 11.164464 9.534568 9.776123 10.823733 7.730772 6.594392 5.815902 4.592041 3.386005 0.000000 C13H14N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:8,9,14,15,12,13,6,7,10,16,11,17,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.2,10.3,11.3,12.3,14.1,17.1/rA:31OO1NN1CCCCCC2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s4s5;s3;s11;s11;s12;s13;s14s15;s1s2s16;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0862730 0.2104844 0.1998854 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= 8515 NPrTT= 43764 LenC2= 7567 LenP2D= 25127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.417419681330 -762.357469720657 0.059949960673 -762.595819062615 -0.238349341958 -762.551219957637 0.044599104978 -762.703438833486 -0.152218875849 -762.741542496354 -0.038103662868 -762.744113380464 -0.002570884110 -762.744593994689 -0.000480614225 -762.744637859364 -0.000043864675 -762.744643681266 -0.000005821903 -762.744739793640 -0.000096112374 -762.744739120947 0.000000672693 -762.744740223714 -0.000001102766 -762.744740263764 -0.000000040050 -762.744740306938 -0.000000043174 -762.744740310973 -0.000000004035 -762.744740311388 -0.000000000415 -762.744740311387 0.000000000001 -762.744740311400 -0.000000000013 -762.744740311 19 7.589545904910e+02 -4.016805990153e+03 1.375299132144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 5.70D+02 2.03D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 1.53D+02 2.32D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 7.50D-01 1.68D-01. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 5.70D-04 2.46D-03. 65 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 7.53D-08 4.15D-05. 8 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 6.95D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.75D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.899 -2.381 141.834 -9.251 14.087 110.302 420.168 -17.868 295.140 -35.759 51.386 197.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1917.300S 2018-01-11T07:33:57.000+01:00 -18.79838 -18.75155 -14.04214 -14.02402 -10.02514 -10.00716 -9.96997 -9.95394 -9.93377 -9.92239 -9.92012 -9.91879 -9.91801 -9.91670 -9.91643 -9.91622 -9.91297 -1.00148 -0.92047 -0.89336 -0.84332 -0.79675 -0.77193 -0.70684 -0.69117 -0.67637 -0.67122 -0.60117 -0.57937 -0.55984 -0.54492 -0.53778 -0.50757 -0.49057 -0.47190 -0.46461 -0.43644 -0.41044 -0.40752 -0.39498 -0.39194 -0.38762 -0.38460 -0.37727 -0.36393 -0.35801 -0.34893 -0.33813 -0.33080 -0.32712 -0.32284 -0.31302 -0.30919 -0.30588 -0.30110 -0.29100 -0.27809 -0.26236 -0.23745 -0.22288 -0.19443 -0.07649 -0.04711 -0.02775 -0.02374 0.01248 0.03866 0.04818 0.04941 0.06306 0.08020 0.08718 0.09157 0.09962 0.10957 0.11747 0.13088 0.13789 0.14680 0.14890 0.15056 0.15645 0.16193 0.16779 0.17626 0.19296 0.19440 0.19760 0.21266 0.21458 0.22258 0.23615 0.23996 0.25057 0.26249 0.26374 0.27438 0.27772 0.28451 0.29082 0.30260 0.30740 0.31046 0.32505 0.33358 0.33852 0.35079 0.35911 0.36239 0.36439 0.37803 0.38502 0.39307 0.39330 0.39453 0.40164 0.41590 0.41630 0.42465 0.43136 0.43616 0.44120 0.45362 0.46957 0.47481 0.49154 0.50214 0.51276 0.51969 0.53423 0.55244 0.56099 0.60440 0.61554 0.62465 0.62802 0.64241 0.65472 0.65897 0.67779 0.69621 0.70464 0.71225 0.72114 0.79950 0.80549 0.81476 0.83109 0.83266 0.85063 0.86527 0.88765 0.92210 0.92431 0.93624 0.96151 0.96506 0.98348 1.00677 1.02383 1.03705 1.05643 1.05820 1.07239 1.09126 1.10257 1.13729 1.16863 1.17325 1.20114 1.22753 1.24841 1.27717 1.31923 1.37184 1.38021 1.43276 1.48896 1.56152 1.58685 1.73304 22.26026 22.43526 22.48060 22.54939 22.56552 22.57281 22.58577 22.62025 22.63674 22.64789 22.66276 22.72467 22.77718 31.48241 31.54122 41.47065 41.55631 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 O O N N 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 -0.450407 -0.263746 -0.471416 -0.004602 0.377307 -0.558052 -0.500101 -0.439314 -0.421581 -0.239132 0.469266 -0.328537 -0.433027 -0.385651 -0.307468 0.257897 0.102374 0.244652 0.239279 0.256693 0.244757 0.237825 0.219646 0.227231 0.226671 0.301952 0.255575 0.220652 0.269178 0.272192 0.379887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.070520 -0.263746 -0.169464 -0.004602 0.377307 -0.074121 0.001349 0.018156 0.032322 -0.239132 0.469266 -0.072962 -0.212375 -0.116473 -0.035276 0.257897 0.102374 0.00000 1.82403592e+00 -2.07087342e+00 1.00344700e-01 2.43898673e+02 -2.38126139e+00 1.41833688e+02 -9.25101328e+00 1.40872941e+01 1.10302290e+02 -7.8404 -0.0005 0.0005 0.0006 4.7296 8.1810 27.8192 43.7802 56.9848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1716 43.5248 56.9636 84.1160 92.0001 114.0358 147.3241 159.5499 186.6708 214.5109 270.8796 282.1441 342.0775 383.0280 390.4600 417.1528 426.9290 481.5132 496.2229 507.7362 529.0586 558.3284 578.7652 591.2334 619.3673 647.3291 684.2352 718.1176 742.7463 755.2693 806.4969 824.9961 828.1140 844.4859 852.2842 900.6153 918.7859 953.4091 975.3212 985.7385 990.4534 1014.0523 1017.2328 1029.6823 1048.7724 1082.6018 1096.8743 1133.2903 1152.4529 1174.0069 1202.6447 1208.8662 1226.8612 1258.0530 1291.0730 1292.4565 1308.1038 1316.6654 1321.2257 1322.6989 1323.8735 1371.0460 1438.9768 1463.9277 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