Gaussian 09 GINC-KIMIK2103 CBGUSER 000158734 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:10,11,22,23,12,14,13,15,16,18,17,19,8,9,20,21,7,6,5,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s7;s7;s6;s6;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10577.inp" -scrdir="/scratch/" chk=000158734.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158734 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 5 5 20 22 21 23 6 7 10 11 8 9 24 12 14 13 15 25 26 27 28 29 30 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 41 42 43 44 1.2373 1.2374 1.3609 1.4269 1.361 1.4267 1.486 1.569 1.5374 1.5357 1.5318 1.533 1.1022 1.3748 1.3751 1.3743 1.3744 1.0966 1.0957 1.0973 1.1006 1.0908 1.0931 1.3949 1.0854 1.3948 1.0854 1.3949 1.0783 1.3949 1.0771 1.395 1.0866 1.3949 1.0866 1.395 1.0848 1.395 1.0847 1.095 1.0952 1.0952 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 21 1 1 2 5 5 5 7 7 10 6 6 6 8 8 9 7 7 12 7 7 13 6 6 6 25 25 26 6 6 6 28 28 29 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 3 3 16 4 4 17 3 3 3 39 39 40 4 4 4 42 42 43 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 2 6 6 7 10 11 10 11 11 8 9 24 9 24 24 12 14 14 13 15 15 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 16 18 18 17 19 19 39 40 41 40 41 41 42 43 44 43 44 44 117.0725 117.0819 125.8203 117.2003 116.9719 110.899 105.6501 106.4934 112.0518 112.4047 108.9742 115.7888 117.5154 102.8092 111.7597 103.7266 102.7503 118.5338 118.5246 122.9416 118.4836 118.4847 123.0317 111.8878 111.4505 111.6417 107.4779 107.1764 106.9335 110.1462 112.7009 115.156 103.9211 104.9968 109.0561 118.531 122.2998 119.1693 118.4852 122.3802 119.1346 118.5293 125.3315 116.1362 118.4882 125.2452 116.2442 120.0071 119.669 120.3239 120.009 119.6698 120.3212 120.0015 116.2324 123.7659 119.9932 116.2365 123.7692 119.9792 120.0312 119.9896 119.9895 120.0177 119.9927 107.1683 111.5523 111.555 106.9681 106.9672 112.2752 111.5631 111.5464 107.1734 112.266 106.9668 106.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 22 22 20 20 20 23 23 21 21 21 1 1 1 2 2 2 5 5 5 10 10 10 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 6 6 9 9 24 24 6 6 8 8 24 24 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 31 31 9 9 32 32 8 8 33 33 9 9 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 22 22 22 21 21 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 16 18 39 40 41 17 19 42 43 44 7 10 11 7 10 11 8 9 24 8 9 24 8 9 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 14 12 14 12 14 13 15 13 15 13 15 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 17 179.9952 -0.0198 -179.9607 63.2678 -63.1888 179.9996 -0.025 63.1551 -63.2911 179.934 -61.6325 59.9906 175.7822 117.4277 -120.9491 -5.1576 -62.2052 162.076 50.1358 -179.9949 44.2863 -67.6538 56.8814 -78.8374 169.2224 -68.4834 171.1448 51.6354 52.3923 -67.9795 172.5111 177.4312 57.0595 -62.4499 -62.3104 -177.8575 56.1662 176.0569 60.5098 -65.4666 51.2243 -64.3227 169.7009 110.8579 -69.1435 -110.956 69.0427 -0.9498 179.0489 -110.8854 69.1149 111.7144 -68.2852 1.0878 -178.9118 -179.9893 -0.0341 0.0121 179.9673 179.9956 0.6497 -0.0058 -179.3517 -179.9828 0.0611 0.0168 -179.9392 179.9939 -1.7974 -0.0058 178.2029 -0.0119 179.9756 -179.9686 0.0189 -0.0238 -179.9954 179.9337 -0.0379 -0.0006 -179.8607 179.405 -0.4551 0.0017 179.6466 -178.3673 1.2777 179.9909 0.0059 0.0035 -179.9815 179.9957 0.0203 -0.0329 179.9918 -179.9845 0.0004 -0.1355 179.8494 -179.9844 -0.0091 0.3987 -179.626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14126 LenP2D= 44612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00196 0.00292 0.00399 0.00546 0.00922 0.01326 0.01339 0.01616 0.01721 0.02146 0.02154 0.02156 0.02157 0.02158 0.02160 0.02165 0.02169 0.02185 0.02208 0.02212 0.02214 0.02272 0.02289 0.02335 0.02361 0.02370 0.02408 0.03932 0.05208 0.05476 0.05546 0.05656 0.05690 0.05730 0.06071 0.06249 0.06643 0.07948 0.09988 0.10029 0.10697 0.10705 0.14693 0.15009 0.15797 0.15918 0.15970 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16018 0.16040 0.16095 0.16107 0.16151 0.16466 0.17091 0.19482 0.21724 0.22015 0.22055 0.22486 0.22988 0.24052 0.24254 0.24573 0.24999 0.25028 0.25221 0.26271 0.26745 0.26793 0.28840 0.29402 0.29769 0.30810 0.32353 0.33534 0.33689 0.33989 0.34039 0.34088 0.34205 0.34210 0.34214 0.34243 0.34249 0.34333 0.34417 0.34972 0.35180 0.35207 0.35259 0.35335 0.35376 0.35426 0.35712 0.36547 0.37185 0.39447 0.40764 0.41455 0.42569 0.43032 0.43659 0.44690 0.46482 0.46508 0.46644 0.47291 0.48991 0.49703 0.49913 0.52766 0.54922 0.56889 0.80676 0.88144 RFO step: Lambda=-4.27821771D-08. 1 2 0.00116336 0.00000065 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.43735 2.42135 2.65230 2.76674 2.65062 2.76788 2.99417 3.01344 2.92217 2.89888 2.90975 2.89779 2.09151 2.69152 2.67426 2.68992 2.67889 2.08333 2.08243 2.08733 2.08331 2.08328 2.08088 2.65528 2.07191 2.65571 2.07226 2.67134 2.06729 2.67183 2.06807 2.67678 2.06746 2.67705 2.06754 2.67592 2.06790 2.67581 2.06779 2.07842 2.09318 2.09322 2.09289 2.09301 2.07819 2.05017 2.05143 2.16199 2.03852 2.08267 1.82436 1.82941 1.87533 1.93866 2.02393 1.95526 1.97213 1.97401 1.79397 2.00117 1.85645 1.84393 2.07530 2.15730 2.05054 2.05725 2.18223 2.04355 1.93693 1.90771 1.93047 1.89635 1.89794 1.89362 1.92839 1.90653 1.95303 1.88227 1.88517 1.90698 2.12234 2.08810 2.07273 2.12948 2.07901 2.07469 2.12561 2.09435 2.06291 2.12743 2.10241 2.05334 2.09257 2.11791 2.07270 2.09053 2.12008 2.07257 2.08644 2.08195 2.11475 2.08835 2.08082 2.11401 2.01590 2.17849 2.08875 2.01592 2.18025 2.08701 1.83520 1.94349 1.94388 1.91396 1.91385 1.91204 1.94301 1.94346 1.83495 1.91303 1.91401 1.91389 3.14141 0.00978 3.13448 1.06289 -1.07703 -3.13744 0.00656 1.06946 -1.07111 3.14072 -1.01048 1.03025 3.11294 2.13150 -2.11095 -0.02827 -1.15198 2.82112 0.84149 -3.11582 0.85728 -1.12235 0.90890 -1.40119 2.90237 -1.04840 -3.13961 1.05974 0.91224 -1.17897 3.02037 -3.07660 1.11538 -0.96846 -0.91376 -2.98166 1.18757 -2.94630 1.26898 -0.84497 1.08647 -0.98143 -3.09539 1.51132 -1.64081 -2.47514 0.65591 -0.44410 2.68695 -2.14643 1.01455 1.84094 -1.28126 -0.19728 2.96370 -3.13813 0.00869 0.01336 -3.12301 3.13779 -0.03067 -0.01421 3.10052 -3.12422 0.01281 -0.00046 3.13657 3.12780 -0.01900 0.00546 -3.14134 -0.00304 -3.14127 3.13337 -0.00485 -0.00332 3.13956 -3.14036 0.00252 0.00474 3.13641 -3.11046 0.02121 -0.00662 3.13875 3.14004 0.00222 -3.13909 -0.00691 -0.00077 3.13141 -3.13713 0.00220 0.00321 -3.14065 3.13733 0.00609 0.00585 -3.12539 -3.14145 0.00264 -0.00370 3.14039 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 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0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00000 0.00018 -0.00013 0.00001 -0.00015 -0.00014 0.00001 0.00030 -0.00003 -0.00001 -0.00004 0.00011 -0.00007 0.00005 0.00001 -0.00005 0.00005 0.00004 -0.00008 0.00000 -0.00002 0.00000 0.00001 -0.00009 -0.00001 0.00005 0.00000 0.00004 0.00003 0.00005 -0.00007 0.00004 -0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00008 0.00004 0.00004 0.00007 -0.00007 -0.00011 0.00033 0.00035 0.00032 0.00003 0.00020 0.00018 0.00006 0.00023 0.00021 -0.00018 -0.00035 -0.00027 -0.00018 -0.00034 -0.00027 -0.00025 -0.00041 -0.00034 -0.00071 -0.00078 -0.00075 -0.00066 -0.00072 -0.00070 -0.00068 -0.00074 -0.00072 0.00014 0.00013 0.00015 0.00021 0.00019 0.00021 0.00006 0.00004 0.00006 -0.00141 -0.00140 -0.00146 -0.00146 -0.00133 -0.00133 0.00099 0.00090 0.00105 0.00096 0.00092 0.00083 0.00005 0.00016 0.00005 0.00015 -0.00004 -0.00013 -0.00004 -0.00013 -0.00020 -0.00023 -0.00011 -0.00014 0.00016 0.00014 0.00006 0.00005 -0.00001 0.00000 -0.00012 -0.00010 0.00007 0.00004 0.00010 0.00007 0.00000 -0.00003 0.00009 0.00006 0.00003 0.00013 0.00004 0.00014 -0.00005 -0.00003 -0.00007 -0.00005 -0.00001 0.00002 0.00002 0.00005 0.00006 0.00004 0.00009 0.00006 -0.00003 -0.00007 -0.00014 -0.00017 2.43735 2.42136 2.65230 2.76675 2.65061 2.76790 2.99407 3.01352 2.92224 2.89890 2.90976 2.89777 2.09154 2.69160 2.67424 2.68991 2.67900 2.08334 2.08242 2.08735 2.08332 2.08328 2.08092 2.65528 2.07193 2.65573 2.07227 2.67139 2.06727 2.67185 2.06809 2.67682 2.06747 2.67705 2.06755 2.67591 2.06791 2.67584 2.06780 2.07844 2.09320 2.09323 2.09291 2.09302 2.07821 2.05018 2.05144 2.16199 2.03851 2.08268 1.82437 1.82933 1.87533 1.93884 2.02379 1.95528 1.97198 1.97387 1.79398 2.00147 1.85642 1.84391 2.07526 2.15740 2.05048 2.05730 2.18224 2.04349 1.93698 1.90775 1.93038 1.89635 1.89792 1.89362 1.92841 1.90644 1.95302 1.88231 1.88517 1.90702 2.12237 2.08815 2.07266 2.12952 2.07900 2.07466 2.12566 2.09436 2.06286 2.12745 2.10240 2.05333 2.09259 2.11785 2.07273 2.09054 2.12008 2.07256 2.08645 2.08192 2.11477 2.08835 2.08083 2.11400 2.01589 2.17854 2.08871 2.01589 2.18029 2.08701 1.83521 1.94348 1.94389 1.91397 1.91386 1.91201 1.94298 1.94348 1.83496 1.91302 1.91402 1.91391 3.14135 0.00970 3.13453 1.06292 -1.07696 -3.13751 0.00645 1.06979 -1.07076 3.14104 -1.01045 1.03045 3.11312 2.13156 -2.11072 -0.02806 -1.15216 2.82077 0.84122 -3.11600 0.85694 -1.12262 0.90865 -1.40160 2.90203 -1.04911 -3.14039 1.05898 0.91158 -1.17970 3.01967 -3.07727 1.11464 -0.96918 -0.91362 -2.98153 1.18772 -2.94609 1.26918 -0.84476 1.08653 -0.98139 -3.09532 1.50992 -1.64222 -2.47661 0.65444 -0.44543 2.68562 -2.14544 1.01545 1.84199 -1.28031 -0.19636 2.96453 -3.13808 0.00884 0.01341 -3.12285 3.13774 -0.03080 -0.01425 3.10039 -3.12442 0.01259 -0.00057 3.13643 3.12796 -0.01886 0.00552 -3.14129 -0.00305 -3.14126 3.13326 -0.00495 -0.00324 3.13960 -3.14026 0.00258 0.00474 3.13638 -3.11038 0.02127 -0.00659 3.13887 3.14008 0.00236 -3.13914 -0.00694 -0.00084 3.13136 -3.13714 0.00222 0.00323 -3.14059 3.13739 0.00612 0.00594 -3.12533 -3.14148 0.00257 -0.00383 3.14021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.004486 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.561708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 5 5 20 22 21 23 6 7 10 11 8 9 24 12 14 13 15 25 26 27 28 29 30 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 41 42 43 44 1.2898 1.2813 1.4035 1.4641 1.4026 1.4647 1.5844 1.5946 1.5463 1.534 1.5398 1.5334 1.1068 1.4243 1.4152 1.4234 1.4176 1.1025 1.102 1.1046 1.1024 1.1024 1.1012 1.4051 1.0964 1.4053 1.0966 1.4136 1.094 1.4139 1.0944 1.4165 1.0941 1.4166 1.0941 1.416 1.0943 1.416 1.0942 1.0999 1.1077 1.1077 1.1075 1.1076 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 21 1 1 2 5 5 5 7 7 10 6 6 6 8 8 9 7 7 12 7 7 13 6 6 6 25 25 26 6 6 6 28 28 29 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 3 3 16 4 4 17 3 3 3 39 39 40 4 4 4 42 42 43 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 2 6 6 7 10 11 10 11 11 8 9 24 9 24 24 12 14 14 13 15 15 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 16 18 18 17 19 19 39 40 41 40 41 41 42 43 44 43 44 44 117.4663 117.538 123.8731 116.7984 119.3285 104.5279 104.8176 107.4483 111.0768 115.9625 112.0283 112.9945 113.1023 102.7871 114.6586 106.3666 105.6492 118.9058 123.6041 117.4875 117.8719 125.0328 117.0866 110.978 109.3036 110.6076 108.6527 108.7439 108.4964 110.4886 109.236 111.9005 107.8459 108.0122 109.2619 121.6011 119.6396 118.7586 122.0103 119.1183 118.8709 121.7887 119.9977 118.1963 121.8925 120.4592 117.6477 119.8955 121.3471 118.7572 119.7786 121.4719 118.7494 119.5444 119.2871 121.166 119.6537 119.2221 121.1238 115.5026 124.8182 119.6768 115.5035 124.9193 119.577 105.1494 111.3535 111.3761 109.6621 109.6554 109.5515 111.326 111.3523 105.1352 109.6087 109.6649 109.6581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 22 22 20 20 20 23 23 21 21 21 1 1 1 2 2 2 5 5 5 10 10 10 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 6 6 9 9 24 24 6 6 8 8 24 24 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 31 31 9 9 32 32 8 8 33 33 9 9 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 19 19 19 20 20 22 22 22 21 21 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 16 18 39 40 41 17 19 42 43 44 7 10 11 7 10 11 8 9 24 8 9 24 8 9 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 14 12 14 12 14 13 15 13 15 13 15 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 179.9895 0.5604 179.5928 60.8988 -61.7095 -179.7619 0.3757 61.2753 -61.3701 179.9498 -57.8963 59.029 178.3582 122.1259 -120.9488 -1.6196 -66.0036 161.6383 48.2139 -178.5235 49.1184 -64.306 52.076 -80.2821 166.2935 -60.0688 -179.8863 60.7186 52.2674 -67.5501 173.0547 -176.276 63.9065 -55.4887 -52.3546 -170.8366 68.0425 -168.8105 72.7075 -48.4134 62.2503 -56.2317 -177.3526 86.5924 -94.0117 -141.8153 37.5806 -25.4451 153.9508 -122.9813 58.1294 105.4782 -73.4111 -11.3035 169.8072 -179.8016 0.4978 0.7656 -178.935 179.7819 -1.757 -0.8142 177.6469 -179.0049 0.734 -0.0264 179.7125 179.2098 -1.0886 0.3127 -179.9857 -0.174 -179.9813 179.5291 -0.2781 -0.19 179.8837 -179.9295 0.1442 0.2716 179.7029 -178.2163 1.215 -0.3792 179.8368 179.9112 0.1272 -179.8563 -0.3958 -0.0441 179.4164 -179.7443 0.1259 0.1839 -179.9458 179.7557 0.3488 0.3354 -179.0716 -179.9916 0.1512 -0.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 294.1968999999998 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0.85475 0.91465 0.07412 0.09095 0.15648 1.17428 0.81382 0.75098 0.35143 0.86247 0.85104 0.92296 -0.03466 0.01702 -0.24103 1.17429 0.81385 0.75209 0.35388 0.87873 0.83225 0.92122 -0.11070 0.06063 -0.25628 1.17419 0.81423 0.72471 0.71628 0.88500 0.90094 0.94708 0.15548 0.18312 0.23639 1.17417 0.81418 0.72209 0.71730 0.94554 0.93561 0.85827 0.23305 0.26326 0.15018 1.17433 0.81398 0.75256 0.54127 0.86616 0.85060 0.92861 0.14437 0.20102 0.18298 1.17433 0.81399 0.75242 0.53786 0.89947 0.82111 0.92694 0.12144 0.22896 0.18568 1.17430 0.81383 0.75258 0.51577 0.87499 0.84905 0.93101 0.13796 0.10623 0.18804 1.17430 0.81383 0.75169 0.51860 0.90687 0.81786 0.92997 0.11942 0.16614 0.17180 1.17430 0.81406 0.74817 0.53326 0.88479 0.85141 0.91406 0.16465 0.13511 0.14309 1.17430 0.81406 0.74778 0.53557 0.91343 0.82506 0.91197 0.12422 0.17482 0.14332 1.17425 0.81398 0.74433 0.54280 0.88136 0.87034 0.91444 0.15700 0.22284 0.14144 1.17426 0.81399 0.74504 0.53879 0.90829 0.84263 0.91398 0.11219 0.25814 0.14540 1.17438 0.81398 0.77810 0.26928 0.80092 0.81238 0.95968 0.07435 0.05674 -0.08019 1.17438 0.81398 0.77797 0.26832 0.78908 0.82654 0.95738 0.03043 0.09970 -0.07504 1.17427 0.81430 0.74880 0.67912 0.97400 0.90473 0.78925 0.21560 0.16596 0.09806 1.17427 0.81430 0.74880 0.67938 0.96514 0.91412 0.78887 0.22256 0.15993 0.09701 0.51926 0.25510 0.51131 0.23945 0.51046 0.24960 0.51261 0.25614 0.51162 0.24291 0.51816 0.25866 0.51266 0.20473 0.51948 0.22827 0.51998 0.22879 0.52800 0.22669 0.52707 0.24771 0.51560 0.23150 0.51559 0.23063 0.52120 0.22975 0.52100 0.22884 0.51647 0.23171 0.51684 0.25875 0.51701 0.26087 0.51674 0.25883 0.51692 0.26107 0.51635 0.23080 3.2512 3.7204 -4.0033 6.3591 -135.5986 -137.8565 -125.2863 -11.0565 -2.3159 -8.7471 -2.6848 -4.9427 7.6275 -11.0565 -2.3159 -8.7471 27.8577 59.4537 29.2100 28.0256 82.9776 -58.5527 3.4030 9.3000 -41.3248 2.5849 -6441.5430 -3420.6807 -964.9418 67.1520 -117.6228 -165.2391 1.8525 5.9933 10.7286 -1536.1383 -1167.1939 -755.6402 -229.9812 45.1208 -12.8315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:10,11,22,23,12,14,13,15,16,18,17,19,8,9,20,21,7,6,5,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s7;s7;s6;s6;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268823 0.000000 6.871636 6.273946 0.000000 8.232685 9.080629 9.894213 0.000000 1.289789 1.281323 6.430394 8.045420 0.000000 2.452909 2.478125 6.577777 6.638387 1.584449 0.000000 2.898889 3.505388 5.794977 5.791611 2.514159 1.594646 0.000000 3.544775 3.631715 4.257879 6.594443 3.052891 2.613841 1.539775 0.000000 4.215788 4.908425 6.632484 4.262975 3.895653 2.610228 1.533443 2.586997 0.000000 2.889593 3.464029 8.080632 6.365345 2.480897 1.546343 2.589908 3.969246 2.997198 0.000000 3.705503 2.694626 6.508254 7.092794 2.514219 1.534021 2.652912 3.119624 3.385225 2.554173 0.000000 3.346369 3.555190 3.685022 7.789136 3.154969 3.408971 2.553364 1.424292 3.801820 4.752506 4.046637 0.000000 4.732858 5.923624 7.388674 3.683651 4.772135 3.704392 2.533477 3.543224 1.423443 3.732576 4.719736 4.489938 0.000000 4.888145 4.555599 3.764083 6.522614 4.206184 3.530535 2.604907 1.415157 3.083156 4.887387 3.485880 2.427323 4.141986 0.000000 5.325548 5.573398 7.052763 3.765082 4.747580 3.246392 2.618549 3.363918 1.417608 3.566505 3.422946 4.750326 2.423517 3.309079 0.000000 4.569392 4.410719 2.385020 8.746910 4.324681 4.662628 3.861827 2.469884 4.979526 6.085915 5.016764 1.405116 5.665413 2.814408 5.761455 0.000000 6.088420 7.238967 8.389715 2.384404 6.101083 4.907485 3.848704 4.771702 2.474249 4.736742 5.751437 5.789625 1.405341 5.106025 2.814746 6.873680 0.000000 5.809892 5.261779 2.498928 7.637561 5.154536 4.760190 3.904174 2.471564 4.458410 6.200381 4.578674 2.817956 5.399321 1.413611 4.642173 2.449035 6.311193 0.000000 6.569575 6.958691 8.101911 2.499243 6.087395 4.573071 3.911913 4.646866 2.475177 4.607607 4.739478 6.004140 2.813542 4.458746 1.413869 6.962848 2.447871 5.679323 0.000000 5.676806 5.196738 1.403537 8.685837 5.201906 5.226071 4.396396 2.857497 5.250991 6.711860 5.243137 2.442303 6.056612 2.444901 5.721997 1.416491 7.106666 1.416034 6.830140 0.000000 6.896518 7.692808 8.719263 1.402648 6.668023 5.266922 4.394816 5.230776 2.863533 5.112256 5.763724 6.447438 2.441180 5.242856 2.446433 7.453682 1.416636 6.438072 1.415978 7.455707 0.000000 8.083512 7.316171 1.464095 10.183369 7.510545 7.453929 6.680705 5.159675 7.311733 8.957609 7.162902 4.892401 8.121587 4.303246 7.480238 3.724618 8.971226 2.890588 8.398354 2.451337 9.102983 0.000000 9.234943 9.813926 10.510428 1.464700 8.884329 7.380342 6.686005 7.402792 5.166825 7.134106 7.560938 8.695697 4.892016 7.111970 4.306594 9.580190 3.725276 8.162992 2.893662 9.347914 2.452035 10.626118 0.000000 2.362068 3.674845 6.153103 6.117650 2.513104 2.132866 1.106782 2.134548 2.119442 2.763306 3.502235 2.596771 2.515223 3.421765 3.452309 3.986197 3.918379 4.578824 4.588191 4.803086 4.774087 7.193164 7.182404 0.000000 2.589042 3.870918 8.363762 6.408806 2.708741 2.197094 2.778785 4.225963 3.177857 1.102451 3.512188 4.817414 3.511990 5.328221 4.054394 6.209203 4.551248 6.624528 4.987477 6.999381 5.200481 9.348160 7.356047 2.508206 0.000000 3.917083 4.393607 8.471664 5.493529 3.460804 2.175349 2.878278 4.299047 2.707472 1.101976 2.825414 5.315114 3.419643 4.989895 2.932771 6.624363 4.160913 6.372053 3.766818 7.081237 4.311038 9.218920 6.162599 3.242421 1.790770 0.000000 3.204209 3.398752 8.715502 7.274386 2.709830 2.193988 3.553887 4.792765 4.062589 1.104565 2.779856 5.469847 4.828524 5.676334 4.477938 6.746652 5.780158 6.923792 5.489245 7.389783 6.072275 9.593987 7.945573 3.722732 1.793898 1.790731 0.000000 3.905538 2.513403 7.201839 7.984304 2.679628 2.180019 3.588995 4.073582 4.382377 2.827039 1.102440 4.800381 5.653597 4.491190 4.413398 5.720348 6.680429 5.466737 5.662905 6.014166 6.688464 7.873563 8.406083 4.281654 3.814365 3.232185 2.602755 0.000000 4.566859 3.786064 7.048349 6.387754 3.478877 2.163999 2.997922 3.599407 3.206656 2.759728 1.102426 4.758312 4.557129 3.698573 2.817594 5.720896 5.366534 4.873667 3.984078 5.771986 5.135669 7.544855 6.704397 3.953998 3.790137 2.580860 3.055235 1.782030 0.000000 4.047979 2.734125 5.546339 7.510531 2.833607 2.196792 2.852988 2.728909 3.721771 3.521203 1.101156 3.565792 5.099012 2.830597 3.746618 4.292758 6.164772 3.704389 5.097987 4.351913 6.168896 6.144166 7.950948 3.763351 4.368187 3.817497 3.813250 1.782884 1.796890 0.000000 2.607792 3.345027 4.543018 8.125340 2.809061 3.428446 2.739440 2.185241 4.091629 4.570237 4.363921 1.096408 4.587006 3.426243 5.233728 2.158442 5.954735 3.914228 6.478638 3.428524 6.785618 5.848155 9.142450 2.360077 4.428802 5.285399 5.235488 4.986322 5.166001 4.092190 0.000000 4.324728 5.859376 7.395146 4.543892 4.649123 3.911899 2.703371 3.660134 2.178959 3.931533 5.158292 4.283095 1.096595 4.523052 3.420849 5.486498 2.160022 5.685015 3.910082 6.098091 3.428795 8.281257 5.849580 2.220870 3.435293 3.882390 5.004856 6.029115 5.202348 5.515213 4.154741 0.000000 5.444179 5.087400 4.649274 5.791807 4.677594 3.659716 2.834362 2.178861 2.814032 4.834877 3.412751 3.427520 3.956983 1.093961 2.579432 3.907804 4.700967 2.157872 3.614302 3.425174 4.564066 4.940743 6.225805 3.807306 5.387847 4.700427 5.634115 4.464842 3.288030 2.909958 4.343984 4.584937 0.000000 5.443737 5.235418 6.805623 4.644888 4.630003 3.124575 2.869754 3.371056 2.186354 3.661178 2.802729 4.786194 3.428430 3.082915 1.094374 5.688835 3.908670 4.348053 2.152366 5.513479 3.422866 7.137995 4.936082 3.886924 4.390342 3.097638 4.397909 3.764655 2.047348 3.029878 5.376869 4.344213 2.236893 0.000000 4.914741 4.834455 2.565647 9.697652 4.850110 5.454850 4.737302 3.466003 5.924359 6.827096 5.883658 2.184201 6.501673 3.908338 6.795777 1.094051 7.735456 3.432747 7.995718 2.166685 8.414846 4.026301 10.588235 4.680140 6.854125 7.463938 7.427949 6.482268 6.672049 5.179815 2.501917 6.183100 5.001541 6.751505 0.000000 6.701561 8.071268 9.100267 2.565216 6.882064 5.807425 4.719144 5.620826 3.469736 5.530377 6.762985 6.495750 2.185752 6.023834 3.908746 7.558830 1.094098 7.161193 3.431940 7.861268 2.166768 9.715137 4.026588 4.591363 5.173563 5.003400 6.556439 7.666498 6.420809 7.188825 6.560468 2.506173 5.692554 5.002496 8.342964 0.000000 6.836893 6.149954 2.792099 7.829571 6.103915 5.578271 4.773732 3.451627 5.105717 6.979355 5.190139 3.912011 6.056864 2.170070 5.021213 3.449322 6.801081 1.094287 5.896603 2.192363 6.734108 2.590078 8.185071 5.535991 7.484039 7.032815 7.684847 6.062266 5.322422 4.283469 5.008305 6.465784 2.465915 4.630354 4.346219 7.664916 0.000000 7.437178 7.589277 8.599069 2.792648 6.830992 5.273442 4.786061 5.405545 3.454476 5.311013 5.156686 6.805159 3.907565 5.004632 2.169547 7.674599 3.448226 6.126421 1.094228 7.387085 2.191818 8.735587 2.593605 5.562572 5.824022 4.396940 6.073466 6.010603 4.249359 5.478665 7.361898 5.004146 4.023046 2.455937 8.739450 4.345606 6.172078 0.000000 8.885364 8.097725 2.048147 11.223323 8.364113 8.428395 7.674931 6.140069 8.359218 9.944698 8.151365 5.716137 9.128215 5.369612 8.570289 4.432957 9.988566 3.963108 9.485571 3.328157 10.159186 1.099854 11.675560 8.122085 10.306053 10.253668 10.555667 8.809638 8.581937 7.116699 6.591138 9.227342 6.037418 8.233782 4.494379 10.695153 3.683930 9.825155 0.000000 8.115012 7.076846 2.133426 10.213146 7.384969 7.260262 6.674287 5.206408 7.303423 8.772443 6.749402 5.119898 8.266371 4.226175 7.315773 4.091981 9.112921 2.875304 8.260478 2.772997 9.114863 1.107664 10.543248 7.317506 9.283276 9.001116 9.328630 7.389364 7.087992 5.686041 6.118477 8.531591 4.736696 6.822264 4.523499 9.943582 2.387638 8.495338 1.804557 0.000000 8.402596 7.828684 2.133720 9.578232 7.864514 7.625915 6.683697 5.214865 7.097827 9.068730 7.393509 5.125083 7.803272 4.231055 7.195933 4.096001 8.514361 2.879546 7.964658 2.779093 8.593265 1.107684 9.989176 7.212063 9.433530 9.220664 9.795588 8.210001 7.647322 6.436262 6.120393 8.017066 4.728764 6.942737 4.524044 9.213208 2.381343 8.274961 1.804499 1.809721 0.000000 9.400485 9.803549 9.946873 2.133498 8.957958 7.450933 6.685819 7.187920 5.218509 7.424656 7.488713 8.493688 5.121489 6.696926 4.233238 9.247033 4.093152 7.620090 2.882731 8.862328 2.776326 9.933158 1.107511 7.288881 7.737663 6.496992 8.256740 8.382561 6.626245 7.735960 9.059538 6.119120 5.761145 4.729463 10.275697 4.521360 7.515358 2.392015 10.966834 9.827718 9.249327 0.000000 9.122560 9.581418 10.828568 2.133872 8.695731 7.150133 6.690658 7.525123 5.217862 6.774424 7.221863 8.870592 5.122751 7.272839 4.232057 9.822254 4.096400 8.400838 2.879575 9.618484 2.777427 10.964094 1.107575 7.245164 7.089648 5.732658 7.473105 7.966870 6.289456 7.709662 9.292998 6.121849 6.342864 4.726929 10.851780 4.526726 8.441966 2.385682 12.038374 10.786214 10.409073 1.810144 0.000000 10.172384 10.852872 11.443772 2.048389 9.887816 8.404554 7.677080 8.403869 6.146425 8.087577 8.638687 9.660104 5.715122 8.129353 5.372436 10.535639 4.432555 9.145986 3.965670 10.308882 3.328077 11.538319 1.099732 8.100761 8.236408 7.111958 8.893539 9.474039 7.786686 9.042363 10.077643 6.592253 7.265037 6.032630 11.522621 4.493412 9.148215 3.687549 12.568381 11.495329 10.849266 1.804364 1.804340 0.000000 0.3132658 0.1596545 0.1197093 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13937 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.46D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.15389183298 -1052.00525322094 0.148638612036 -1050.78031246491 1.224940756033 -1052.54727561742 -1.766963152512 -1052.63479287199 -0.087517254572 -1052.61448695204 0.020305919954 -1052.64090316362 -0.026416211577 -1052.65866367074 -0.017760507119 -1052.65891836618 -0.000254695441 -1052.65895762141 -0.000039255231 -1052.65896367692 -0.000006055507 -1052.65886720401 0.000096472901 -1052.65886837652 -0.000001172507 -1052.65886799419 0.000000382330 -1052.65886840854 -0.000000414344 -1052.65886850826 -0.000000099729 -1052.65886851621 -0.000000007949 -1052.65886851652 -0.000000000302 -1052.65886851661 -0.000000000096 -1052.65886851658 0.000000000029 -1052.65886852 20 1.049470149416e+03 -6.356402026699e+03 2.304296727391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 2818572288 MDV= 2129065135 LenX= 2129065135 LenY= 2128990710 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27911658e+00 1.46370970e+00 -1.57501761e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000580822 -0.026429218 0.062759914 -0.054691645 -0.015340435 -0.033929533 -0.024834847 0.010777266 0.023690353 0.026838695 0.003768624 0.023562586 0.017847741 0.026335161 -0.006378128 0.031944873 0.023705532 -0.035123641 -0.004971344 -0.005398711 0.034734887 0.046432008 -0.043799661 -0.013272327 -0.057819858 -0.033762630 -0.016258170 0.008821434 -0.002772690 0.005539757 0.000750668 -0.010296337 -0.016407688 -0.018941030 0.010288583 0.013927207 0.021697360 0.005103537 0.013821764 -0.019930905 0.023034294 -0.011493171 0.025921374 0.014778554 -0.011950335 -0.009017845 0.000480448 0.018257066 0.009069237 -0.002128157 0.018262385 0.011946628 -0.002565611 -0.016370924 -0.012258477 0.000475941 -0.016621808 0.007897437 -0.001751578 -0.010822259 -0.008018860 0.001104936 -0.010930487 -0.013322365 0.013771398 -0.005512730 0.016058647 0.010535155 -0.005904996 -0.001349788 -0.005683389 0.004012673 -0.000455809 0.000174503 0.005059564 0.001751816 0.005064004 -0.002050042 -0.003646308 -0.003481969 -0.003226788 -0.001180474 -0.004914066 0.000378812 0.007828567 0.006352696 0.003146626 -0.002514531 0.002217757 0.004151038 0.002553620 -0.004528470 0.003581733 -0.003721391 -0.003553937 0.003652938 0.007076133 -0.003449431 -0.002455139 -0.008758784 -0.001698713 -0.003597203 -0.005095866 0.003032185 0.002749685 0.005674126 0.001880322 0.002726535 -0.004864045 0.005072506 -0.002106444 0.005942605 0.003959603 -0.002204379 -0.004267442 0.001539786 0.004645595 0.002461478 -0.004115112 -0.007976000 0.007474045 0.001682798 -0.005434022 -0.006879526 0.003356116 -0.005219053 -0.003454546 -0.003268018 -0.007999591 0.004588013 0.000446425 0.004583736 0.062759914 0.015974386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.70501986266 -1052.70505069019 -0.000030827525 -1052.70505054046 0.000000149731 -1052.70505055826 -0.000000017799 -1052.70505081503 -0.000000256771 -1052.70505085306 -0.000000038034 -1052.70505085362 -0.000000000557 -1052.70505085369 -0.000000000076 -1052.70505085367 0.000000000020 -1052.70505085 9 1.047622695303e+03 -6.272404401498e+03 2.263583625200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 2818572288 MDV= 2129065135 LenX= 2129065135 LenY= 2128990710 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800035 -18.799364 -18.796542 -18.791868 -14.195037 -9.976455 -9.971683 -9.963381 -9.957691 -9.951159 -9.928322 -9.920824 -9.916264 -9.915633 -9.912582 -9.912573 -9.909580 -9.907066 -9.906723 -9.903629 -9.900744 -9.899758 -9.895978 -1.104744 -0.975048 -0.967448 -0.951033 -0.798246 -0.777588 -0.767051 -0.711739 -0.690652 -0.685869 -0.678696 -0.654428 -0.638049 -0.634456 -0.623758 -0.602340 -0.561971 -0.553319 -0.535441 -0.526127 -0.499720 -0.485754 -0.480064 -0.465765 -0.460992 -0.444133 -0.438621 -0.429688 -0.426158 -0.419555 -0.415269 -0.412650 -0.406583 -0.396941 -0.394394 -0.386505 -0.378486 -0.375679 -0.369932 -0.364251 -0.359121 -0.353170 -0.343956 -0.337100 -0.334997 -0.324681 -0.322372 -0.312111 -0.308830 -0.304616 -0.285964 -0.279188 -0.277784 -0.270543 -0.264977 -0.245107 -0.235612 -0.233817 -0.226589 -0.199985 -0.189689 -0.120464 -0.049207 -0.039324 -0.036001 -0.024521 0.036115 0.037446 0.044524 0.065946 0.081797 0.084202 0.089056 0.091285 0.095890 0.103269 0.107450 0.115538 0.118076 0.132393 0.135491 0.138316 0.142057 0.146674 0.155178 0.157050 0.158417 0.161243 0.163766 0.167668 0.170568 0.174784 0.178854 0.180506 0.186878 0.189872 0.195317 0.198869 0.203331 0.213214 0.218808 0.222230 0.225355 0.230972 0.237468 0.243330 0.251670 0.261958 0.264580 0.270073 0.282687 0.287587 0.288450 0.296236 0.296865 0.304596 0.310522 0.316953 0.322742 0.329120 0.337715 0.344458 0.347884 0.350900 0.356388 0.361000 0.367319 0.372033 0.378831 0.383897 0.387997 0.393260 0.401130 0.404699 0.407995 0.413167 0.420175 0.424593 0.429527 0.432811 0.440625 0.453655 0.463576 0.474364 0.479318 0.485782 0.494639 0.499088 0.510429 0.517508 0.534489 0.540424 0.553129 0.564177 0.574949 0.581690 0.597853 0.607982 0.613744 0.622575 0.625488 0.638876 0.641059 0.657473 0.664023 0.692497 0.704864 0.708796 0.724289 0.729161 0.743384 0.755321 0.760198 0.782765 0.784529 0.793966 0.797478 0.826483 0.839231 0.850302 0.859997 0.870587 0.903546 0.907254 0.914956 0.923730 0.932860 0.951900 0.965343 0.981263 1.007761 1.017918 1.036553 1.041552 1.043146 1.048811 1.054869 1.059743 1.070582 1.077210 1.083482 1.111316 1.112942 1.134282 1.138356 1.146678 1.159682 1.174911 1.200466 1.216087 1.236129 1.245524 1.253049 1.295638 1.306395 1.330722 1.396567 1.406306 1.439643 1.464344 1.503874 1.525518 1.637892 1.750061 1.788251 1.793977 22.288549 22.380565 22.505110 22.508105 22.512059 22.551713 22.569079 22.572697 22.582808 22.625602 22.637513 22.661618 22.674193 22.719686 22.728135 22.733063 22.784001 22.803019 31.303905 41.468499 41.554035 41.556788 41.560685 29.116418 29.116440 29.116591 29.116460 22.047482 15.959734 15.956912 15.956939 15.958325 15.958336 15.956178 15.955023 15.954006 15.954056 15.954524 15.954850 15.954239 15.954426 15.953803 15.954405 15.954205 15.955255 15.954877 2.517471 2.540044 2.539834 2.838246 1.459869 1.542343 1.557444 1.630969 1.617489 1.647096 1.601265 1.610084 1.439864 1.627874 1.851552 1.820903 1.443648 1.476009 1.611906 1.635327 1.975145 1.505457 1.524617 1.517111 1.466835 1.692391 2.057830 1.505520 1.470085 1.161587 1.372021 1.158317 1.246474 1.268931 1.222152 1.237646 1.245410 1.353931 1.262423 1.437070 1.190144 1.196442 1.100467 1.147321 1.265900 1.340144 1.403248 1.478827 1.549346 1.502188 2.018423 1.655770 1.949253 1.576077 2.422824 2.313275 1.143642 2.576095 1.147646 1.726805 1.703842 2.773689 1.380673 1.460802 1.576815 1.645369 2.124925 2.357441 1.917291 1.267428 1.226247 1.300035 1.413635 1.494385 1.400370 1.316625 1.232506 1.338432 1.426771 1.357587 1.480358 1.475035 1.422251 1.477640 1.381683 1.578931 1.532319 1.215232 1.403672 1.206693 1.362817 1.427395 1.496988 1.924201 1.702424 1.844062 1.734939 1.370409 1.670391 1.186979 1.809509 1.374515 1.266730 1.133213 1.507720 1.515752 1.451803 1.627664 1.426612 2.109418 1.721706 1.578466 1.602552 2.065644 1.409806 1.462857 1.648193 1.727153 1.478279 1.538422 1.672469 1.453265 1.477500 1.775920 2.096678 1.927425 1.626855 2.398658 1.777461 1.862535 1.822400 2.019439 1.988649 2.042091 2.260272 1.793946 2.079078 1.953891 1.988049 1.994605 1.827728 1.757269 2.026692 2.092378 2.052989 2.037383 2.122366 1.939891 1.896796 2.246784 1.998868 2.131028 2.242447 2.024629 2.051305 2.246661 2.208292 2.458594 2.819348 2.482357 2.758854 2.523413 2.552901 2.390553 2.104832 2.175968 2.321671 2.395810 2.535365 2.269905 2.393999 2.447306 2.448600 2.594882 2.692602 2.443048 2.557074 2.552136 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212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13274 0.85884 0.98784 0.93835 1.30451 1.09264 0.89435 0.44320 0.37570 0.19934 1.13276 0.85881 0.99166 0.93619 1.00187 1.08665 1.19920 0.26146 0.36805 0.35238 1.13233 0.85936 0.94561 0.90147 1.13298 1.09230 1.20358 0.34577 0.26797 0.38160 1.13233 0.85936 0.94560 0.90164 1.07449 1.23675 1.11773 0.27964 0.41160 0.30365 1.15979 0.83042 0.90722 0.62558 0.97779 0.95204 0.94207 0.15316 0.27672 0.07571 1.17459 0.81377 0.74769 0.50737 0.77600 0.83505 0.87085 -0.02582 0.03753 -0.03407 1.17428 0.81386 0.70999 0.77992 0.87108 0.85018 0.91539 0.06404 0.09187 0.19899 1.17436 0.81390 0.74704 0.41949 0.87124 0.86270 0.85531 -0.09342 -0.08086 -0.05024 1.17436 0.81393 0.74653 0.43787 0.86928 0.81003 0.90936 -0.08285 0.11559 -0.29744 1.17421 0.81425 0.72382 0.72358 0.87720 0.90001 0.94481 0.14845 0.18010 0.22750 1.17419 0.81425 0.72242 0.71960 0.93775 0.94281 0.85233 0.20728 0.23252 0.13600 1.17439 0.81399 0.75230 0.56480 0.88598 0.87302 0.85289 0.08061 0.20634 0.20843 1.17441 0.81400 0.75349 0.55696 0.88760 0.79337 0.92711 0.12746 0.22732 0.17263 1.17437 0.81391 0.74967 0.56916 0.90688 0.86012 0.84809 0.13440 0.10404 0.21455 1.17436 0.81392 0.74831 0.56284 0.89218 0.79780 0.92856 0.09132 0.20636 0.15345 1.17434 0.81408 0.74879 0.55438 0.91724 0.85606 0.85508 0.15937 0.10811 0.17426 1.17434 0.81408 0.74869 0.55484 0.90185 0.80870 0.91732 0.11790 0.19878 0.12004 1.17431 0.81408 0.74411 0.53813 0.88650 0.88893 0.86353 0.06753 0.20421 0.19909 1.17431 0.81407 0.74318 0.55012 0.89439 0.82837 0.91658 0.09649 0.25931 0.12510 1.17448 0.81401 0.77603 0.32910 0.79744 0.84036 0.88908 0.02492 -0.00067 0.03560 1.17447 0.81401 0.77585 0.32865 0.76893 0.79933 0.95943 0.01348 0.14262 -0.09279 1.17435 0.81432 0.74826 0.68672 0.97407 0.80162 0.85966 0.22547 0.11389 0.13939 1.17435 0.81432 0.74838 0.68747 0.92660 0.93186 0.77686 0.19876 0.17661 0.10182 0.51221 0.21636 0.50785 0.24394 0.50721 0.25243 0.50943 0.26418 0.50711 0.25086 0.51126 0.27867 0.50834 0.22675 0.51464 0.23141 0.51620 0.24630 0.51867 0.24651 0.51953 0.25242 0.51146 0.23655 0.51131 0.23641 0.51596 0.24677 0.51586 0.24372 0.51301 0.24101 0.51179 0.26790 0.51181 0.26810 0.51176 0.26681 0.51180 0.26777 0.51282 0.23933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.227500 -0.189046 -0.262982 -0.262782 0.099496 0.297030 -0.469600 0.480477 0.503346 -0.713929 -0.739136 -0.412747 -0.434338 -0.375205 -0.369100 -0.361712 -0.356548 -0.380422 -0.401934 0.319656 0.316016 -0.537735 -0.537034 0.271433 0.248216 0.240362 0.226385 0.242032 0.210068 0.264903 0.253948 0.237502 0.234815 0.228054 0.251982 0.252276 0.237272 0.240414 0.245979 0.220306 0.220084 0.221428 0.220423 0.247850 0.00000 1.45973703e+00 1.52922382e+00 -1.64696282e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7103 3.8869 -4.1862 6.8116 -132.0297 -134.7261 -128.6506 -11.8312 -4.8656 -6.4295 -0.2276 -2.9240 3.1516 -11.8312 -4.8656 -6.4295 67.0533 72.6218 25.6972 5.9360 97.2661 -59.8131 16.1044 9.1261 -40.1224 0.5325 -7002.8258 -3366.4814 -904.4811 67.9913 -138.2622 -272.9378 74.3887 106.1452 79.6248 -1607.5781 -1285.7617 -746.7315 -206.4261 72.8634 14.9569 0 -1052.7050509 4.622E-9 1.324E-5 -0.1692056,-2.1739018,2.3431075,-8.7961713,-3.617434,-4.7801978 C01 [X(C18H21N1O4)] 1.459737 1.5292238 -1.6469628 @ 0.000005527 0.000006901 -0.000004838 -0.000008237 0.000001057 -0.000015449 0.000002164 -0.000012621 0.000000244 -0.000014013 -0.000000948 0.000000546 0.000036503 0.000021723 0.000005638 -0.000010931 -0.000025872 0.000022543 -0.000021398 0.000037679 0.000003855 0.000042449 -0.000009805 -0.000028346 -0.000027441 -0.000044292 0.000041935 0.000019230 -0.000004237 -0.000000399 0.000000813 0.000004777 -0.000012575 -0.000022855 -0.000002972 0.000005858 -0.000002967 -0.000001519 -0.000017413 0.000007704 -0.000025110 0.000010257 0.000016598 0.000024580 -0.000029392 0.000000847 -0.000009400 0.000010981 0.000012636 0.000007958 -0.000000553 -0.000020513 0.000009854 -0.000000096 -0.000000106 -0.000007500 -0.000013705 -0.000013333 0.000034610 -0.000012488 0.000026863 0.000012683 0.000002100 -0.000006213 -0.000005643 0.000013019 0.000005874 -0.000003919 0.000003519 -0.000000227 0.000000855 0.000011202 0.000007587 -0.000002067 0.000003340 -0.000001406 -0.000005593 0.000001224 -0.000006396 -0.000009393 0.000000410 -0.000009294 -0.000011617 0.000002305 0.000000686 -0.000010305 0.000012458 -0.000016776 0.000003874 0.000003385 -0.000001208 -0.000003510 0.000011965 0.000000011 0.000006010 0.000005134 -0.000005571 0.000005566 0.000003034 0.000003729 0.000001174 -0.000006330 -0.000000454 -0.000005456 0.000008368 0.000003442 0.000001603 0.000001558 0.000002793 0.000002727 -0.000004844 -0.000000801 0.000008625 -0.000007211 -0.000007227 0.000001387 0.000001536 0.000000392 -0.000003133 -0.000006794 0.000004578 0.000003103 -0.000003552 -0.000006069 0.000005480 -0.000007556 -0.000002609 -0.000000672 -0.000010441 0.000005618 0.000003360 -0.000004433 294.1968999999998 AuxInfo=1/0/N:10,11,22,23,12,14,13,15,16,18,17,19,8,9,20,21,7,6,5,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s7;s7;s6;s6;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000158734 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:10,11,22,23,12,14,13,15,16,18,17,19,8,9,20,21,7,6,5,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s7;s7;s6;s6;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11620.inp" -scrdir="/scratch/" chk=000158734-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158734 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000048 0.026659 0.011025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.648292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.4930065128 272 636 272 84 84 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:10,11,22,23,12,14,13,15,16,18,17,19,8,9,20,21,7,6,5,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s7;s7;s6;s6;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268823 0.000000 6.871636 6.273946 0.000000 8.232685 9.080630 9.894213 0.000000 1.289789 1.281324 6.430395 8.045421 0.000000 2.452909 2.478126 6.577777 6.638387 1.584449 0.000000 2.898889 3.505389 5.794977 5.791611 2.514159 1.594646 0.000000 3.544776 3.631716 4.257878 6.594444 3.052892 2.613842 1.539775 0.000000 4.215788 4.908425 6.632483 4.262976 3.895653 2.610227 1.533443 2.586996 0.000000 2.889594 3.464030 8.080632 6.365345 2.480897 1.546343 2.589908 3.969246 2.997198 0.000000 3.705503 2.694626 6.508254 7.092795 2.514219 1.534021 2.652913 3.119624 3.385225 2.554173 0.000000 3.346369 3.555190 3.685022 7.789136 3.154969 3.408971 2.553363 1.424292 3.801819 4.752506 4.046636 0.000000 4.732859 5.923625 7.388674 3.683651 4.772136 3.704392 2.533478 3.543224 1.423444 3.732576 4.719736 4.489939 0.000000 4.888145 4.555599 3.764083 6.522614 4.206184 3.530535 2.604907 1.415157 3.083155 4.887387 3.485880 2.427323 4.141986 0.000000 5.325549 5.573399 7.052763 3.765082 4.747580 3.246392 2.618550 3.363919 1.417608 3.566505 3.422947 4.750326 2.423518 3.309080 0.000000 4.569392 4.410718 2.385021 8.746910 4.324680 4.662627 3.861826 2.469883 4.979525 6.085915 5.016763 1.405116 5.665413 2.814408 5.761455 0.000000 6.088421 7.238968 8.389714 2.384404 6.101083 4.907485 3.848704 4.771702 2.474250 4.736741 5.751437 5.789625 1.405341 5.106025 2.814746 6.873680 0.000000 5.809892 5.261779 2.498929 7.637561 5.154536 4.760190 3.904174 2.471563 4.458409 6.200381 4.578674 2.817956 5.399322 1.413611 4.642173 2.449035 6.311192 0.000000 6.569575 6.958691 8.101911 2.499244 6.087394 4.573070 3.911913 4.646866 2.475177 4.607607 4.739478 6.004140 2.813542 4.458746 1.413868 6.962847 2.447871 5.679323 0.000000 5.676806 5.196739 1.403537 8.685837 5.201907 5.226071 4.396396 2.857497 5.250991 6.711861 5.243137 2.442303 6.056612 2.444901 5.721997 1.416491 7.106666 1.416035 6.830140 0.000000 6.896518 7.692808 8.719263 1.402649 6.668022 5.266921 4.394815 5.230776 2.863533 5.112256 5.763724 6.447438 2.441180 5.242856 2.446433 7.453681 1.416636 6.438072 1.415978 7.455707 0.000000 8.083512 7.316170 1.464095 10.183370 7.510546 7.453929 6.680705 5.159675 7.311732 8.957609 7.162902 4.892401 8.121588 4.303246 7.480238 3.724618 8.971226 2.890588 8.398354 2.451336 9.102983 0.000000 9.234943 9.813926 10.510427 1.464700 8.884329 7.380341 6.686004 7.402792 5.166825 7.134105 7.560937 8.695696 4.892015 7.111970 4.306593 9.580189 3.725276 8.162992 2.893662 9.347914 2.452034 10.626118 0.000000 2.362069 3.674846 6.153103 6.117650 2.513105 2.132866 1.106782 2.134549 2.119442 2.763306 3.502235 2.596771 2.515223 3.421766 3.452309 3.986197 3.918379 4.578824 4.588190 4.803087 4.774087 7.193165 7.182403 0.000000 2.589043 3.870919 8.363763 6.408807 2.708740 2.197094 2.778785 4.225964 3.177858 1.102451 3.512188 4.817414 3.511991 5.328221 4.054395 6.209203 4.551248 6.624528 4.987477 6.999382 5.200482 9.348161 7.356047 2.508207 0.000000 3.917082 4.393607 8.471663 5.493530 3.460803 2.175349 2.878278 4.299047 2.707472 1.101975 2.825414 5.315113 3.419644 4.989895 2.932771 6.624362 4.160914 6.372052 3.766818 7.081237 4.311039 9.218920 6.162599 3.242421 1.790770 0.000000 3.204208 3.398752 8.715502 7.274386 2.709829 2.193988 3.553887 4.792766 4.062589 1.104566 2.779856 5.469846 4.828525 5.676334 4.477939 6.746651 5.780159 6.923792 5.489245 7.389783 6.072276 9.593987 7.945574 3.722733 1.793897 1.790731 0.000000 3.905538 2.513403 7.201839 7.984305 2.679628 2.180019 3.588995 4.073583 4.382377 2.827039 1.102440 4.800381 5.653598 4.491190 4.413399 5.720348 6.680429 5.466737 5.662905 6.014166 6.688464 7.873563 8.406083 4.281654 3.814365 3.232184 2.602755 0.000000 4.566858 3.786064 7.048350 6.387754 3.478877 2.163999 2.997923 3.599408 3.206656 2.759728 1.102427 4.758312 4.557129 3.698573 2.817595 5.720896 5.366534 4.873666 3.984078 5.771987 5.135669 7.544856 6.704397 3.953998 3.790137 2.580859 3.055235 1.782030 0.000000 4.047979 2.734125 5.546339 7.510531 2.833607 2.196791 2.852988 2.728909 3.721770 3.521203 1.101156 3.565791 5.099012 2.830597 3.746618 4.292757 6.164771 3.704388 5.097987 4.351914 6.168896 6.144166 7.950947 3.763352 4.368187 3.817496 3.813250 1.782885 1.796890 0.000000 2.607792 3.345028 4.543018 8.125340 2.809061 3.428446 2.739440 2.185241 4.091629 4.570237 4.363920 1.096408 4.587007 3.426243 5.233729 2.158442 5.954735 3.914228 6.478638 3.428524 6.785618 5.848155 9.142450 2.360078 4.428802 5.285399 5.235488 4.986322 5.166001 4.092190 0.000000 4.324728 5.859377 7.395146 4.543892 4.649123 3.911898 2.703371 3.660135 2.178960 3.931533 5.158293 4.283095 1.096595 4.523053 3.420849 5.486498 2.160023 5.685015 3.910082 6.098092 3.428795 8.281257 5.849580 2.220869 3.435293 3.882390 5.004856 6.029115 5.202348 5.515213 4.154741 0.000000 5.444179 5.087400 4.649274 5.791807 4.677595 3.659716 2.834362 2.178862 2.814032 4.834877 3.412751 3.427520 3.956984 1.093961 2.579432 3.907804 4.700967 2.157872 3.614301 3.425175 4.564066 4.940743 6.225804 3.807306 5.387848 4.700427 5.634116 4.464843 3.288031 2.909957 4.343984 4.584937 0.000000 5.443737 5.235418 6.805623 4.644888 4.630003 3.124574 2.869754 3.371056 2.186354 3.661177 2.802729 4.786193 3.428430 3.082915 1.094375 5.688834 3.908670 4.348052 2.152366 5.513479 3.422866 7.137995 4.936082 3.886924 4.390342 3.097637 4.397909 3.764655 2.047348 3.029877 5.376868 4.344213 2.236893 0.000000 4.914741 4.834455 2.565647 9.697652 4.850110 5.454850 4.737302 3.466003 5.924359 6.827096 5.883658 2.184202 6.501673 3.908338 6.795777 1.094051 7.735456 3.432747 7.995717 2.166685 8.414846 4.026301 10.588234 4.680140 6.854125 7.463937 7.427949 6.482267 6.672049 5.179815 2.501916 6.183100 5.001541 6.751505 0.000000 6.701561 8.071269 9.100266 2.565216 6.882063 5.807425 4.719144 5.620826 3.469736 5.530376 6.762985 6.495750 2.185752 6.023834 3.908746 7.558830 1.094098 7.161193 3.431941 7.861269 2.166769 9.715137 4.026589 4.591363 5.173563 5.003400 6.556440 7.666498 6.420808 7.188825 6.560467 2.506172 5.692555 5.002497 8.342963 0.000000 6.836893 6.149954 2.792099 7.829570 6.103915 5.578270 4.773732 3.451626 5.105716 6.979354 5.190139 3.912010 6.056864 2.170069 5.021213 3.449322 6.801080 1.094287 5.896602 2.192363 6.734108 2.590078 8.185070 5.535991 7.484039 7.032814 7.684847 6.062266 5.322422 4.283469 5.008304 6.465784 2.465914 4.630354 4.346219 7.664916 0.000000 7.437178 7.589278 8.599068 2.792649 6.830992 5.273442 4.786061 5.405545 3.454476 5.311013 5.156687 6.805159 3.907565 5.004632 2.169546 7.674599 3.448226 6.126421 1.094228 7.387085 2.191818 8.735587 2.593604 5.562572 5.824022 4.396940 6.073466 6.010603 4.249359 5.478665 7.361898 5.004147 4.023046 2.455937 8.739450 4.345607 6.172078 0.000000 8.885365 8.097725 2.048148 11.223324 8.364114 8.428396 7.674932 6.140069 8.359218 9.944699 8.151365 5.716138 9.128216 5.369613 8.570290 4.432958 9.988566 3.963108 9.485571 3.328157 10.159186 1.099854 11.675560 8.122086 10.306054 10.253668 10.555667 8.809639 8.581938 7.116700 6.591138 9.227342 6.037418 8.233782 4.494380 10.695154 3.683931 9.825155 0.000000 8.115012 7.076845 2.133426 10.213146 7.384970 7.260262 6.674288 5.206408 7.303423 8.772443 6.749402 5.119898 8.266372 4.226175 7.315773 4.091981 9.112921 2.875304 8.260478 2.772997 9.114863 1.107664 10.543248 7.317507 9.283277 9.001116 9.328630 7.389364 7.087993 5.686042 6.118477 8.531591 4.736696 6.822264 4.523500 9.943582 2.387638 8.495338 1.804557 0.000000 8.402596 7.828684 2.133719 9.578233 7.864514 7.625915 6.683697 5.214864 7.097826 9.068729 7.393509 5.125083 7.803272 4.231055 7.195933 4.096001 8.514361 2.879546 7.964658 2.779092 8.593265 1.107684 9.989176 7.212063 9.433530 9.220664 9.795588 8.210001 7.647323 6.436261 6.120393 8.017067 4.728764 6.942737 4.524044 9.213208 2.381343 8.274961 1.804499 1.809720 0.000000 9.400484 9.803548 9.946873 2.133498 8.957957 7.450932 6.685818 7.187919 5.218508 7.424655 7.488712 8.493687 5.121489 6.696926 4.233236 9.247033 4.093151 7.620089 2.882731 8.862328 2.776325 9.933158 1.107511 7.288880 7.737662 6.496991 8.256740 8.382560 6.626244 7.735959 9.059537 6.119120 5.761145 4.729462 10.275696 4.521360 7.515358 2.392014 10.966834 9.827718 9.249327 0.000000 9.122560 9.581418 10.828568 2.133872 8.695730 7.150132 6.690657 7.525123 5.217862 6.774423 7.221863 8.870591 5.122751 7.272839 4.232056 9.822253 4.096399 8.400838 2.879575 9.618484 2.777427 10.964094 1.107576 7.245163 7.089648 5.732658 7.473106 7.966870 6.289456 7.709662 9.292998 6.121848 6.342864 4.726929 10.851780 4.526727 8.441966 2.385681 12.038375 10.786214 10.409073 1.810144 0.000000 10.172384 10.852872 11.443772 2.048388 9.887815 8.404553 7.677080 8.403869 6.146425 8.087576 8.638687 9.660104 5.715122 8.129353 5.372436 10.535639 4.432555 9.145986 3.965670 10.308883 3.328077 11.538320 1.099733 8.100761 8.236408 7.111958 8.893540 9.474039 7.786686 9.042362 10.077643 6.592253 7.265037 6.032631 11.522621 4.493412 9.148215 3.687549 12.568382 11.495329 10.849267 1.804364 1.804341 0.000000 C18H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:10,11,22,23,12,14,13,15,16,18,17,19,8,9,20,21,7,6,5,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s6;s7;s7;s6;s6;s8;s9;s8;s9;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3132658 0.1596545 0.1197093 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= 16290 NPrTT= 83167 LenC2= 13937 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.46D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.20911069596 -1051.99703249478 0.212078201176 -1052.46436732109 -0.467334826313 -1052.67716103819 -0.212793717095 -1052.66241983100 0.014741207188 -1052.65165868940 0.010761141597 -1052.70469951280 -0.053040823395 -1052.70498424555 -0.000284732751 -1052.70504597981 -0.000061734260 -1052.70505236861 -0.000006388802 -1052.70501871334 0.000033655268 -1052.70501885658 -0.000000143237 -1052.70501827603 0.000000580548 -1052.70501892978 -0.000000653745 -1052.70501971127 -0.000000781489 -1052.70501978509 -0.000000073823 -1052.70501978622 -0.000000001127 -1052.70501978637 -0.000000000156 -1052.70501978637 -0.000000000001 -1052.70501979 19 1.047622911272e+03 -6.272404732812e+03 2.263583795241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680678. IVT= 244850 IEndB= 244850 NGot= 2818572288 MDV= 2129064683 LenX= 2129064683 LenY= 2128990258 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448828. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.09D+02 8.88D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.74D+02 5.05D+00. 132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 7.94D-01 7.42D-02. 132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 5.33D-04 1.46D-03. 92 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 7.07D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.46D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.06D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 631 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.634 -5.865 201.740 3.300 -19.774 178.009 484.528 -26.047 335.457 -9.133 -70.810 411.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3581S Fri Sep 1 23:59:17 2017 -18.80003 -18.79937 -18.79654 -18.79187 -14.19503 -9.97644 -9.97168 -9.96338 -9.95769 -9.95116 -9.92832 -9.92082 -9.91626 -9.91563 -9.91258 -9.91257 -9.90958 -9.90707 -9.90673 -9.90364 -9.90074 -9.89975 -9.89597 -1.10474 -0.97505 -0.96745 -0.95103 -0.79824 -0.77759 -0.76705 -0.71174 -0.69065 -0.68587 -0.67870 -0.65443 -0.63804 -0.63445 -0.62375 -0.60234 -0.56197 -0.55332 -0.53544 -0.52613 -0.49972 -0.48575 -0.48007 -0.46576 -0.46099 -0.44413 -0.43862 -0.42969 -0.42616 -0.41955 -0.41527 -0.41265 -0.40658 -0.39694 -0.39439 -0.38650 -0.37849 -0.37568 -0.36993 -0.36425 -0.35912 -0.35316 -0.34395 -0.33710 -0.33500 -0.32468 -0.32237 -0.31211 -0.30883 -0.30462 -0.28596 -0.27919 -0.27779 -0.27055 -0.26498 -0.24510 -0.23561 -0.23381 -0.22659 -0.19999 -0.18969 -0.12046 -0.04920 -0.03933 -0.03600 -0.02452 0.03612 0.03745 0.04452 0.06596 0.08180 0.08420 0.08905 0.09128 0.09589 0.10327 0.10745 0.11554 0.11808 0.13240 0.13549 0.13832 0.14206 0.14668 0.15519 0.15705 0.15842 0.16124 0.16377 0.16766 0.17058 0.17478 0.17886 0.18051 0.18688 0.18988 0.19533 0.19888 0.20334 0.21322 0.21881 0.22223 0.22535 0.23095 0.23748 0.24333 0.25168 0.26196 0.26462 0.27007 0.28270 0.28759 0.28845 0.29623 0.29687 0.30461 0.31051 0.31695 0.32274 0.32911 0.33773 0.34448 0.34789 0.35091 0.35639 0.36100 0.36733 0.37203 0.37884 0.38390 0.38802 0.39326 0.40113 0.40471 0.40801 0.41316 0.42018 0.42460 0.42954 0.43279 0.44063 0.45364 0.46357 0.47437 0.47932 0.48579 0.49464 0.49909 0.51044 0.51752 0.53448 0.54043 0.55315 0.56418 0.57496 0.58169 0.59786 0.60800 0.61374 0.62258 0.62547 0.63889 0.64108 0.65747 0.66407 0.69251 0.70489 0.70881 0.72429 0.72917 0.74339 0.75532 0.76023 0.78276 0.78452 0.79397 0.79748 0.82649 0.83924 0.85030 0.86000 0.87059 0.90356 0.90725 0.91494 0.92373 0.93287 0.95190 0.96535 0.98127 1.00777 1.01794 1.03656 1.04156 1.04315 1.04882 1.05488 1.05976 1.07059 1.07721 1.08349 1.11132 1.11295 1.13429 1.13836 1.14669 1.15970 1.17491 1.20048 1.21610 1.23613 1.24553 1.25305 1.29565 1.30641 1.33073 1.39657 1.40632 1.43964 1.46435 1.50388 1.52552 1.63790 1.75007 1.78824 1.79397 22.28855 22.38056 22.50511 22.50811 22.51206 22.55172 22.56908 22.57270 22.58280 22.62561 22.63753 22.66162 22.67419 22.71969 22.72813 22.73306 22.78401 22.80301 31.30391 41.46850 41.55403 41.55679 41.56068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.227524 -0.189038 -0.263000 -0.262775 0.099453 0.297373 -0.469808 0.480533 0.503276 -0.713962 -0.739197 -0.412796 -0.434267 -0.375286 -0.369017 -0.361820 -0.356563 -0.380351 -0.401867 0.319741 0.315983 -0.537712 -0.537044 0.271454 0.248190 0.240342 0.226368 0.242015 0.210066 0.264907 0.253954 0.237461 0.234812 0.228084 0.252020 0.252273 0.237260 0.240404 0.245980 0.220302 0.220074 0.221431 0.220422 0.247848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.227524 -0.189038 -0.263000 -0.262775 0.099453 0.297373 -0.198354 0.480533 0.503276 0.000939 -0.022209 -0.158843 -0.196806 -0.140474 -0.140933 -0.109801 -0.104290 -0.143090 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