Gaussian 09 GINC-KIMIK2023 CBGUSER 000046977 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 1 1 AuxInfo=1/0/N:13,16,17,6,7,8,12,10,11,9,14,5,15,4,3,2,1/E:(2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:38OO1N4NC3CCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s10;s9;s1s11s12;s1s2s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13574.inp" -scrdir="/scratch/" chk=000046977.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046977 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 16 16 16 17 17 17 14 15 15 5 6 7 8 15 16 17 9 10 18 19 20 21 22 23 24 25 26 11 13 12 27 14 28 14 29 30 31 32 33 34 35 36 37 38 1.3611 1.4138 1.2305 1.5306 1.5261 1.5261 1.5272 1.3993 1.456 1.4593 1.3547 1.3568 1.0956 1.0973 1.0957 1.0949 1.0964 1.0905 1.0906 1.0961 1.0946 1.395 1.4938 1.395 1.0799 1.3948 1.0874 1.3949 1.0869 1.1004 1.0893 1.0867 1.0929 1.0939 1.0939 1.0938 1.0916 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 7 15 15 16 3 3 9 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 11 5 5 12 9 9 14 10 10 14 9 9 9 30 30 31 1 1 11 1 1 2 4 4 4 33 33 34 4 4 4 36 36 37 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 6 7 8 7 8 8 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 12 27 27 14 28 28 14 29 29 30 31 32 31 32 32 11 12 12 2 4 4 33 34 35 34 35 35 36 37 38 37 38 38 115.5752 108.7509 108.7746 112.2159 110.8408 108.1536 108.119 120.1662 123.802 116.0315 117.8731 116.1221 126.0049 110.2028 107.3473 110.0536 107.361 114.8178 106.7048 110.0574 107.3785 112.3504 107.971 112.7913 105.9711 112.1661 108.278 109.3176 106.1595 112.2555 108.4835 117.0225 124.013 118.9645 116.973 128.6563 114.3705 119.9963 120.7401 119.2635 119.9959 119.7401 120.264 108.4459 113.4468 114.4277 102.6678 102.2285 114.0709 120.0154 119.9772 120.0074 121.9388 113.827 124.2342 111.7137 108.7714 108.7742 108.9874 108.9781 109.5944 108.6334 112.2753 108.626 108.8849 109.5112 108.8796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 3 3 10 10 3 3 9 9 5 5 13 13 5 5 5 11 11 11 5 5 27 27 9 9 28 28 10 10 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 15 15 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 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 11 12 2 4 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 33 34 35 33 34 35 36 37 38 36 37 38 11 13 11 13 12 27 12 27 14 28 14 28 30 31 32 30 31 32 14 29 14 29 1 12 1 12 1 11 1 11 89.9897 -90.0003 0.0047 -179.9973 179.9746 -0.0028 59.1624 -120.815 -60.4178 119.6048 64.2945 -179.0868 -63.327 -176.1735 -59.5548 56.205 -57.8133 58.8055 174.5652 29.4815 146.7675 -97.1023 -90.0363 27.2497 143.3799 151.5825 -91.1315 24.9987 97.0786 -146.1101 -28.1032 -142.9656 -26.1543 91.8526 -22.8839 93.9274 -148.0657 -179.9994 -0.0014 -0.1732 179.8248 -0.2205 -120.5671 120.1164 179.9402 59.5936 -59.723 120.6911 0.2109 -120.2576 -59.4761 -179.9562 59.5753 179.9955 -0.0023 -0.0295 179.9727 179.9958 -0.1568 0.0204 179.8679 0.0147 179.9176 -179.9873 -0.0845 175.4593 -71.1722 62.0852 -4.5385 108.83 -117.9126 0.0034 179.9907 -179.8659 0.1215 -179.9833 0.0066 0.1124 -179.8976 179.974 -0.016 -0.0133 179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9230 LenP2D= 29813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00116 0.00211 0.00310 0.00454 0.00512 0.00936 0.01084 0.01256 0.01529 0.01706 0.01859 0.02113 0.02171 0.02202 0.02314 0.02405 0.02494 0.02606 0.04774 0.05240 0.05433 0.05516 0.05704 0.05742 0.05926 0.05990 0.05998 0.06162 0.06355 0.06832 0.07439 0.07516 0.07567 0.07607 0.07636 0.14100 0.15339 0.15425 0.15700 0.15899 0.15950 0.15966 0.15976 0.15995 0.16002 0.16009 0.16009 0.16015 0.16044 0.16063 0.16082 0.16122 0.16178 0.16317 0.16456 0.16546 0.17354 0.21854 0.22345 0.23314 0.23687 0.24869 0.24992 0.25022 0.25117 0.26128 0.29405 0.29863 0.30729 0.32420 0.32749 0.33337 0.33772 0.34006 0.34034 0.34097 0.34150 0.34196 0.34244 0.34287 0.34341 0.34368 0.34376 0.34387 0.34484 0.34738 0.34852 0.34904 0.35128 0.35207 0.35399 0.35969 0.36438 0.37350 0.37915 0.40555 0.42615 0.44647 0.45283 0.47161 0.48111 0.50041 0.51230 0.52483 0.73910 0.89215 1.01804 RFO step: Lambda=-1.49358728D-08. 1 2 0.00072877 0.00000063 0.00000052 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.64442 2.74952 2.37298 2.91572 2.89841 2.90265 2.90397 2.58023 2.79387 2.78850 2.70173 2.67668 2.07585 2.07967 2.07715 2.07846 2.08096 2.06730 2.07034 2.08174 2.07816 2.68321 2.88859 2.65007 2.06063 2.67403 2.06199 2.67090 2.06515 2.08118 2.09169 2.08335 2.07703 2.08853 2.08844 2.08941 2.07126 2.08972 2.15204 1.96756 1.93922 1.91692 1.84652 1.85656 1.93467 2.06192 2.19227 2.02897 2.12865 2.05389 2.10025 1.92083 1.87686 1.91373 1.90458 1.93238 1.91460 1.88876 1.89527 1.92203 1.92640 1.91749 1.91365 1.91679 1.90246 1.88778 1.92028 1.90852 1.92772 2.05148 2.23341 1.99776 2.11399 2.13010 2.03909 2.12840 2.08174 2.07302 2.08568 2.10949 2.08801 1.90498 1.93964 2.01722 1.85597 1.85604 1.88165 2.20787 1.98870 2.08655 2.14709 1.91530 2.22079 1.91031 1.92038 1.91901 1.90733 1.90735 1.89932 1.91400 1.92936 1.91764 1.90474 1.89241 1.90522 0.10307 -3.05032 0.03302 -3.11238 3.03308 -0.13866 0.96372 -2.20801 -1.18320 1.92825 1.10789 -3.10257 -1.02177 -3.05254 -0.97981 1.10098 -0.99401 1.07872 -3.12367 0.97228 3.06370 -1.12394 -1.16862 0.92280 3.01835 3.10896 -1.08281 1.01274 1.03578 3.14073 -1.04588 -3.11313 -1.00818 1.08838 -1.11382 0.99113 3.08770 -3.12917 0.00841 0.00508 -3.14052 0.00650 -2.08965 2.10182 -3.12844 1.05860 -1.03312 2.13224 0.03133 -2.07253 -1.01656 -3.11747 1.06185 3.11274 -0.06612 0.00207 3.10640 -3.11729 0.02683 -0.00532 3.13879 0.00219 -3.13197 -3.10713 0.04190 2.78276 -1.45896 0.69249 -0.39513 1.64634 -2.48540 0.00421 -3.14007 -3.13978 -0.00088 3.12590 -0.00329 -0.02309 3.13090 -3.13063 0.00006 0.01362 -3.13888 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00007 0.00002 0.00008 0.00004 0.00007 0.00013 0.00009 0.00027 0.00030 0.00028 0.00029 0.00031 0.00030 0.00027 0.00029 0.00028 0.00015 0.00009 0.00011 0.00012 0.00006 0.00009 0.00019 0.00013 0.00015 -0.00057 -0.00053 0.00019 0.00022 0.00121 0.00118 0.00118 0.00052 0.00050 0.00050 -0.00177 -0.00181 -0.00178 -0.00103 -0.00107 -0.00104 0.00010 -0.00002 -0.00004 -0.00016 -0.00013 -0.00025 0.00000 -0.00011 0.00005 -0.00004 0.00015 0.00006 -0.00005 -0.00008 -0.00007 -0.00017 -0.00020 -0.00020 0.00003 0.00005 0.00014 0.00016 0.00000 -0.00002 0.00009 0.00007 -0.00003 -0.00002 -0.00006 -0.00005 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 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0.00014 0.00000 -0.00014 -0.00001 -0.00001 0.00002 0.00020 0.00014 -0.00117 -0.00120 -0.00002 0.00009 -0.00004 0.00008 -0.00002 0.00009 0.00014 0.00019 0.00016 0.00012 0.00017 0.00014 0.00013 0.00018 0.00015 0.00012 0.00014 0.00013 0.00012 0.00014 0.00013 0.00011 0.00013 0.00012 0.00020 0.00016 0.00018 0.00021 0.00017 0.00018 0.00024 0.00020 0.00021 -0.00068 -0.00071 0.00027 0.00024 0.00149 0.00147 0.00147 0.00063 0.00062 0.00061 -0.00276 -0.00284 -0.00277 -0.00183 -0.00191 -0.00184 0.00008 0.00000 -0.00003 -0.00011 -0.00008 -0.00018 0.00003 -0.00007 -0.00001 -0.00004 0.00005 0.00002 -0.00020 -0.00022 -0.00022 -0.00028 -0.00029 -0.00030 0.00001 0.00003 0.00011 0.00013 0.00000 0.00006 0.00003 0.00009 0.00000 -0.00006 -0.00002 -0.00007 2.64448 2.74933 2.37303 2.91577 2.89840 2.90259 2.90395 2.58024 2.79387 2.78850 2.70177 2.67664 2.07585 2.07967 2.07716 2.07846 2.08097 2.06731 2.07034 2.08175 2.07816 2.68320 2.88857 2.65010 2.06063 2.67405 2.06200 2.67087 2.06515 2.08118 2.09169 2.08335 2.07703 2.08855 2.08843 2.08943 2.07126 2.08970 2.15211 1.96756 1.93919 1.91693 1.84655 1.85656 1.93467 2.06193 2.19227 2.02897 2.12861 2.05391 2.10027 1.92082 1.87687 1.91374 1.90462 1.93237 1.91457 1.88877 1.89528 1.92202 1.92640 1.91748 1.91365 1.91680 1.90246 1.88778 1.92024 1.90853 1.92773 2.05145 2.23345 1.99775 2.11400 2.13010 2.03909 2.12840 2.08180 2.07296 2.08565 2.10948 2.08805 1.90497 1.93959 2.01726 1.85599 1.85604 1.88165 2.20786 1.98868 2.08659 2.14712 1.91533 2.22073 1.91030 1.92045 1.91895 1.90732 1.90737 1.89932 1.91414 1.92936 1.91751 1.90473 1.89240 1.90524 0.10327 -3.05018 0.03185 -3.11358 3.03305 -0.13857 0.96369 -2.20794 -1.18322 1.92834 1.10802 -3.10238 -1.02162 -3.05243 -0.97964 1.10112 -0.99388 1.07891 -3.12352 0.97241 3.06384 -1.12380 -1.16849 0.92294 3.01848 3.10907 -1.08268 1.01286 1.03599 3.14090 -1.04570 -3.11293 -1.00802 1.08857 -1.11358 0.99133 3.08792 -3.12985 0.00770 0.00535 -3.14028 0.00799 -2.08817 2.10329 -3.12781 1.05921 -1.03251 2.12948 0.02850 -2.07530 -1.01839 -3.11938 1.06001 3.11282 -0.06611 0.00204 3.10629 -3.11736 0.02665 -0.00529 3.13872 0.00218 -3.13201 -3.10708 0.04192 2.78256 -1.45918 0.69226 -0.39540 1.64604 -2.48570 0.00422 -3.14005 -3.13967 -0.00075 3.12590 -0.00324 -0.02306 3.13099 -3.13064 0.00000 0.01360 -3.13895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.005634 0.000729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.276219e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 16 16 16 17 17 17 14 15 15 5 6 7 8 15 16 17 9 10 18 19 20 21 22 23 24 25 26 11 13 12 27 14 28 14 29 30 31 32 33 34 35 36 37 38 1.3994 1.455 1.2557 1.5429 1.5338 1.536 1.5367 1.3654 1.4785 1.4756 1.4297 1.4164 1.0985 1.1005 1.0992 1.0999 1.1012 1.094 1.0956 1.1016 1.0997 1.4199 1.5286 1.4024 1.0904 1.415 1.0912 1.4134 1.0928 1.1013 1.1069 1.1025 1.0991 1.1052 1.1052 1.1057 1.0961 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 5 6 6 7 15 15 16 3 3 9 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 11 5 5 12 9 9 14 10 10 14 9 9 9 30 30 31 1 1 11 1 1 2 4 4 4 33 33 34 4 4 4 36 36 37 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 6 7 8 7 8 8 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 13 13 12 27 27 14 28 28 14 29 29 30 31 32 31 32 32 11 12 12 2 4 4 33 34 35 34 35 35 36 37 38 37 38 38 123.303 112.7329 111.1093 109.8317 105.7979 106.3733 110.8485 118.1395 125.6077 116.2515 121.9629 117.6792 120.3352 110.0552 107.5363 109.6488 109.1243 110.7175 109.6983 108.2179 108.5908 110.1243 110.3747 109.8639 109.6442 109.8238 109.0027 108.1621 110.0242 109.35 110.4502 117.5413 127.965 114.4632 121.1228 122.0457 116.8313 121.9484 119.2748 118.7754 119.5009 120.8647 119.6343 109.1476 111.1333 115.5781 106.3393 106.3434 107.8104 126.5017 113.9443 119.5506 123.0189 109.7385 127.2421 109.4529 110.0297 109.9509 109.282 109.2832 108.8233 109.6643 110.5444 109.873 109.1334 108.4269 109.1611 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 3 3 10 10 3 3 9 9 5 5 13 13 5 5 5 11 11 11 5 5 27 27 9 9 28 28 10 10 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 15 15 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 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 11 12 2 4 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 33 34 35 33 34 35 36 37 38 36 37 38 11 13 11 13 12 27 12 27 14 28 14 28 30 31 32 30 31 32 14 29 14 29 1 12 1 12 1 11 1 5.9055 -174.7705 1.892 -178.3263 173.7824 -7.9446 55.2172 -126.5098 -67.7924 110.4806 63.4773 -177.7639 -58.5431 -174.8979 -56.1391 63.0816 -56.9524 61.8063 -178.9729 55.7077 175.5369 -64.3969 -66.9569 52.8723 172.9385 178.1305 -62.0403 58.0259 59.3461 179.9508 -59.9246 -178.3694 -57.7647 62.3599 -63.817 56.7877 176.9123 -179.2882 0.4819 0.2913 -179.9385 0.3723 -119.7279 120.4253 -179.2466 60.6532 -59.1936 122.1686 1.7953 -118.7472 -58.2448 -178.6181 60.8394 178.3467 -3.7882 0.1187 177.9838 -178.6073 1.5372 -0.3049 179.8396 0.1255 -179.4485 -178.0255 2.4005 159.4405 -83.5922 39.6765 -22.6391 94.3282 -142.4031 0.2411 -179.913 -179.8961 -0.0502 179.1011 -0.1887 -1.3228 179.3874 -179.372 0.0033 0.7802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:13,16,17,6,7,8,12,10,11,9,14,5,15,4,3,2,1/E:(2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:38OO1N4NC3CCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s10;s9;s1s11s12;s1s2s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313793 0.000000 5.599344 6.011124 0.000000 2.357015 2.325817 7.707312 0.000000 4.068916 4.636159 1.530558 6.201466 0.000000 6.244679 6.612895 1.526123 8.302382 2.484628 0.000000 6.266937 7.052976 1.526120 8.508993 2.484994 2.513030 0.000000 6.343275 6.266577 1.527241 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7.663816 8.725427 9.133054 1.797690 1.797501 0.000000 3.503085 4.342709 9.107097 2.120841 7.594765 9.577921 9.766212 9.926656 7.201793 6.820649 5.876788 5.441941 8.274807 4.847524 3.245110 2.765349 1.105667 9.428719 10.668537 9.208268 9.340626 10.819027 9.790509 9.868463 10.979292 9.679696 7.408847 5.824438 5.037345 8.049574 8.549414 9.243359 3.759919 2.588187 3.128577 0.000000 2.232503 3.912413 7.641977 2.124605 6.156159 8.020094 8.470776 8.412324 5.960774 5.249436 4.733622 3.852023 7.209038 3.490083 2.656763 3.442933 1.096063 7.772288 9.119672 7.716778 8.126453 9.485228 8.595431 8.452434 9.454976 8.075386 5.775963 4.947517 3.348997 7.119386 7.612824 8.086015 4.235345 3.772695 3.775791 1.793959 0.000000 3.465282 4.332010 9.077423 2.123600 7.572309 9.544040 9.964728 9.663789 7.219487 6.753960 5.899163 5.361227 8.338638 4.818208 3.229289 2.788051 1.105831 9.217734 10.638495 9.345802 9.714181 10.991591 9.992583 9.599823 10.738003 9.244595 7.315412 5.882388 4.906214 8.053872 8.831132 9.187435 3.769861 3.180518 2.599707 1.793970 1.794401 0.000000 1.2361670 0.1948751 0.1755887 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= 206 206 206 206 207 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9151 LenP2D= 29403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.281730855468 -766.212864584785 0.068866270683 -766.518259567620 -0.305394982835 -766.419024671069 0.099234896551 -766.614616235981 -0.195591564912 -766.653604245829 -0.038988009847 -766.654091578662 -0.000487332834 -766.654351133714 -0.000259555052 -766.654364572828 -0.000013439113 -766.654652128414 -0.000287555586 -766.654652254780 -0.000000126366 -766.654652709187 -0.000000454407 -766.654653202076 -0.000000492889 -766.654653260357 -0.000000058281 -766.654653266713 -0.000000006355 -766.654653266920 -0.000000000207 -766.654653267037 -0.000000000118 -766.654653267003 0.000000000035 -766.654653267 18 7.639957233196e+02 -4.288243866814e+03 1.497965114963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36451587e+00 1.59417762e-01 3.98642751e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 1 1 1 1 1 1 1 0.030746673 -0.002481708 0.022823941 -0.019352272 0.002115555 -0.033100160 0.001700465 -0.005527714 0.000612063 -0.041181405 0.000913413 0.008133317 -0.060931793 0.016759615 -0.014022609 -0.021740314 -0.005294881 0.000585028 -0.019460910 0.015594197 0.011262214 -0.006595579 0.010638026 -0.013734690 0.016242950 -0.040648424 0.001060805 0.037884535 0.030581184 0.008682487 0.008500536 -0.006134139 0.002795974 0.008213098 0.010795845 0.003215717 0.021816445 -0.027053957 0.001799143 -0.020985994 0.002543660 -0.003334994 0.053747604 -0.001968062 0.004796419 -0.001136278 0.000182442 -0.002607488 -0.000898724 0.000042789 -0.000062767 0.003761302 0.001489841 0.001898538 -0.004145149 -0.001329403 -0.001015222 0.004426406 0.002407773 -0.000599453 0.002354014 -0.002196776 0.000878587 -0.004449303 0.003043735 0.001631982 0.004848972 -0.001925870 -0.000183192 0.003730179 -0.002749442 0.000937131 -0.002577229 0.003603504 -0.001585025 0.002407331 -0.002036140 -0.001781687 -0.006398528 0.001361566 -0.001314252 0.001947880 -0.003996828 -0.000540292 0.004314910 0.002779571 0.000308227 0.004621082 -0.001414560 0.000657708 -0.009072613 -0.000346771 0.001009576 -0.009616353 0.000955129 -0.003539092 -0.004367582 0.000258657 -0.002194524 0.006708568 -0.005522491 -0.001766463 0.007047421 0.005248301 -0.001330387 0.006134831 -0.005665958 0.004005649 -0.004726241 0.000124492 0.001098504 0.006481066 0.004853829 0.004519284 0.060931793 0.013466141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.692067254928 -766.692077133260 -0.000009878332 -766.692077163614 -0.000000030354 -766.692077164903 -0.000000001289 -766.692077179501 -0.000000014598 -766.692077179849 -0.000000000348 -766.692077179873 -0.000000000024 -766.692077179878 -0.000000000005 -766.692077180 8 7.628900315437e+02 -4.231957662877e+03 1.470602627169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.916815 -18.842363 -14.283879 -14.137234 -10.144446 -10.096637 -10.095101 -10.093392 -10.092050 -10.090975 -10.062848 -10.048402 -10.032737 -10.024453 -10.023920 -10.015157 -10.009632 -1.114110 -1.077129 -1.038800 -0.961049 -0.915010 -0.844426 -0.828103 -0.824321 -0.818155 -0.769204 -0.754910 -0.745862 -0.728412 -0.689433 -0.672837 -0.634319 -0.621470 -0.613094 -0.609824 -0.574218 -0.555366 -0.546462 -0.541940 -0.533719 -0.526988 -0.518315 -0.516721 -0.514590 -0.507695 -0.504463 -0.497174 -0.496869 -0.489663 -0.483598 -0.478087 -0.455495 -0.448131 -0.445999 -0.443026 -0.442122 -0.430969 -0.412362 -0.402928 -0.353432 -0.332135 -0.324419 -0.302128 -0.172594 -0.168314 -0.128056 -0.101362 -0.086645 -0.075129 -0.073745 -0.071775 -0.051835 -0.033365 -0.028804 -0.022397 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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|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 1.13230 0.85939 0.94284 0.89609 0.99184 1.19993 1.25260 0.20796 0.38422 0.46277 1.13251 0.85920 0.97171 0.85974 1.26167 1.05122 1.07581 0.42025 0.27296 0.37803 1.15948 0.83077 0.82345 0.84635 0.99332 0.99450 0.98962 0.23829 0.17534 0.17933 1.15914 0.83119 0.81955 0.68293 0.94465 1.00368 1.13896 0.06525 0.13487 0.35625 1.17438 0.81391 0.74857 0.41088 0.71287 0.94444 0.90261 -0.15853 -0.08096 0.21290 1.17430 0.81417 0.73856 0.72179 0.93891 0.78354 0.94574 0.21440 0.08434 0.18573 1.17430 0.81418 0.73812 0.72706 0.92533 0.84328 0.90205 0.17048 0.11534 0.17027 1.17431 0.81417 0.73871 0.71841 0.95237 0.99307 0.72098 0.18503 0.21294 0.05184 1.17440 0.81390 0.75362 0.41149 0.91672 0.87910 0.77748 -0.11350 -0.14202 0.16705 1.17433 0.81404 0.75042 0.54852 0.93245 0.91249 0.78973 0.00645 0.11822 0.24200 1.17433 0.81392 0.74971 0.59822 0.90998 0.93359 0.78760 0.02463 0.23336 0.23609 1.17433 0.81402 0.74893 0.59297 0.91689 0.92091 0.79256 0.12815 0.15643 0.21780 1.17417 0.81427 0.72079 0.75638 0.93852 0.87125 0.92762 0.25777 0.16101 0.21064 1.17446 0.81396 0.77813 0.30437 0.75925 0.95377 0.81562 -0.06649 -0.08505 0.15841 1.17452 0.81435 0.79778 0.13858 0.83580 0.81727 0.81219 0.05090 0.09497 0.14268 1.17425 0.81435 0.73410 0.70944 0.84234 0.89735 0.95042 0.12015 0.15906 0.20127 1.17424 0.81440 0.73478 0.70735 0.96794 0.80238 0.92142 0.19750 0.10502 0.18593 0.50906 0.21825 0.50862 0.22877 0.50735 0.21029 0.50657 0.21308 0.50858 0.23772 0.51175 0.18797 0.51086 0.21985 0.50819 0.23574 0.50670 0.21527 0.51729 0.22421 0.50041 0.17261 0.50882 0.21372 0.50776 0.20861 0.50592 0.23572 0.51434 0.27678 0.50488 0.21553 0.50909 0.24828 0.50907 0.24853 0.50918 0.24902 0.50863 0.22213 0.50913 0.24808 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 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 H H H H H H H -0.329930 -0.283097 -0.230444 -0.136466 0.318945 -0.601482 -0.580419 -0.561827 0.361757 -0.288646 -0.461430 -0.463011 -0.832424 0.393558 0.320968 -0.602731 -0.610964 0.272694 0.262606 0.282364 0.280349 0.253696 0.300275 0.269293 0.256073 0.278031 0.258505 0.326982 0.277455 0.283631 0.258361 0.208881 0.279595 0.242627 0.242399 0.241801 0.269235 0.242793 1.00000 -4.06017703e+00 9.69210985e-01 3.52405737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.3199 2.4635 0.8957 10.6476 0.6464 -88.7912 -97.0821 -0.8112 3.7996 2.1639 62.3887 -27.0489 -35.3398 -0.8112 3.7996 2.1639 -64.5292 39.6468 7.4293 -28.6507 36.1818 13.6810 -15.9307 10.9662 8.9828 -3.1970 -4175.5425 -917.7336 -364.6574 24.6301 -11.9152 171.3995 -104.5227 -23.1712 -126.3144 -1137.6549 -1067.0858 -216.6025 -35.9423 -9.9628 58.5061 0 -766.6920772 6.336E-9 9.614E-6 46.3844567,-20.1101877,-26.274269,-0.6031085,2.8249257,1.6088106 C01 [X(C13H21N2O2)] -4.0433656 1.1443432 0.4111172 @ 0.000031052 -0.000032948 0.000004190 0.000007770 -0.000026999 -0.000016181 -0.000000041 0.000001241 0.000002747 0.000001558 0.000001972 -0.000016696 -0.000007824 0.000014574 0.000002385 -0.000000095 -0.000003011 -0.000004188 0.000000338 0.000004802 -0.000000529 0.000003056 0.000000798 0.000002838 0.000002834 -0.000003304 -0.000001336 -0.000000912 -0.000006272 -0.000002590 -0.000013353 -0.000014260 0.000010466 0.000011028 0.000005718 0.000001268 0.000003381 -0.000004604 0.000011331 -0.000008686 0.000000351 -0.000023581 -0.000021198 0.000055811 0.000037461 0.000000469 -0.000000318 -0.000003542 -0.000000762 -0.000002715 0.000001397 -0.000000462 0.000000484 0.000000093 0.000000428 0.000001633 0.000000693 0.000001537 0.000002386 -0.000000201 0.000000270 0.000001569 0.000000912 -0.000001086 0.000002470 0.000001586 0.000000689 -0.000000163 -0.000001238 -0.000000453 -0.000003967 0.000000071 -0.000002944 -0.000001629 -0.000000083 0.000000541 -0.000001464 0.000000839 0.000001551 0.000001351 -0.000000576 -0.000003674 0.000004457 -0.000002517 -0.000000717 0.000000853 -0.000001661 -0.000000341 0.000000356 0.000000325 -0.000001572 0.000003688 0.000001734 -0.000003862 -0.000000001 -0.000001874 -0.000001200 -0.000001114 0.000000812 0.000000728 -0.000000177 0.000000800 -0.000000377 -0.000001613 -0.000001362 -0.000002612 0.000003090 0.000003684 0.000000318 0.000002217 -0.000006392 0.000004620 -0.000005261 -0.000001085 216.15129999999988 AuxInfo=1/0/N:13,16,17,6,7,8,12,10,11,9,14,5,15,4,3,2,1/E:(2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:38OO1N4NC3CCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s10;s9;s1s11s12;s1s2s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000046977 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 1 1 AuxInfo=1/0/N:13,16,17,6,7,8,12,10,11,9,14,5,15,4,3,2,1/E:(2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:38OO1N4NC3CCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s10;s9;s1s11s12;s1s2s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14915.inp" -scrdir="/scratch/" chk=000046977-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 000046977 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 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 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 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 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 (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| 0.000300 0.000058 0.143656 0.028132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.843648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.7729329522 212 492 212 64 64 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 38 38 38 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 0 216.15129999999988 AuxInfo=1/0/N:13,16,17,6,7,8,12,10,11,9,14,5,15,4,3,2,1/E:(2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:38OO1N4NC3CCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s10;s9;s1s11s12;s1s2s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384328 0.000000 5.763213 6.693148 0.000000 2.307200 2.348705 7.993137 0.000000 4.224853 5.235455 1.542932 6.451077 0.000000 6.432157 7.760102 1.533773 8.733829 2.561661 0.000000 6.538159 7.203529 1.536016 8.669162 2.539107 2.448381 0.000000 6.460633 7.132780 1.536714 8.600220 2.520103 2.458206 2.530013 0.000000 3.797344 4.178180 2.600028 5.784049 1.429691 3.905162 3.111415 3.192825 0.000000 3.658705 5.270970 2.533246 5.965731 1.416438 2.804277 3.653832 3.513196 2.468981 0.000000 2.513230 2.824658 3.875661 4.373889 2.436683 4.989242 4.446493 4.466818 1.419896 2.801855 0.000000 2.358232 4.299865 3.841357 4.646159 2.454850 4.199591 4.842384 4.706042 2.863560 1.402356 2.443915 0.000000 4.991430 4.704696 3.189597 6.686674 2.658830 4.696197 3.159737 3.421780 1.528575 3.925727 2.479964 4.384302 0.000000 1.399365 2.910163 4.371752 3.637410 2.830535 5.122502 5.168527 5.099933 2.478870 2.432348 1.415037 1.413378 3.816549 0.000000 1.454983 1.255727 6.767053 1.365397 5.235824 7.626271 7.410876 7.338935 4.461427 4.934159 3.043406 3.736195 5.325498 2.512181 0.000000 3.697148 2.838955 9.203277 1.478453 7.674837 10.054866 9.796870 9.727980 6.837605 7.328188 5.421426 6.054053 7.519782 4.932556 2.440129 0.000000 2.721244 3.707344 8.418509 1.475608 6.896306 8.921597 9.191969 9.124529 6.508067 6.125187 5.174645 4.726920 7.618285 4.106225 2.527426 2.508617 0.000000 6.317418 7.798528 2.171335 8.610360 2.839379 1.098494 3.421990 2.659329 4.223409 2.714853 5.146850 4.025220 5.182246 5.084731 7.569036 9.963935 8.703093 0.000000 7.501961 8.723853 2.140275 9.796959 3.488586 1.100515 2.602285 2.663914 4.718673 3.895442 5.918859 5.294510 5.255922 6.170339 8.659771 11.095792 10.015923 1.791632 0.000000 6.281655 7.768060 2.166665 8.567425 2.794155 1.099183 2.694503 3.428848 4.129289 2.753539 5.065266 4.042762 5.036885 5.046752 7.532100 9.923140 8.654962 1.808088 1.798559 0.000000 6.323539 7.131866 2.150673 8.429942 2.720431 2.709379 1.099871 3.470191 3.312595 3.577614 4.454105 4.658165 3.568517 5.026910 7.239495 9.585873 8.870197 3.730372 3.012898 2.489101 0.000000 7.588805 8.282663 2.156497 9.747525 3.481947 2.592172 1.101198 2.769582 4.152804 4.498544 5.515595 5.778492 4.082893 6.209983 8.491720 10.886704 10.238196 3.597823 2.261012 2.943892 1.807129 0.000000 6.531066 6.825139 2.170803 8.522605 2.817902 3.416262 1.093967 2.757435 2.863569 4.136176 4.209981 5.157065 2.406792 5.189953 7.211273 9.530802 9.210055 4.284077 3.584352 3.727091 1.795594 1.794262 0.000000 6.369672 6.670880 2.168796 8.366446 2.748943 3.426131 2.800677 1.095575 2.892619 3.951032 4.158712 4.954269 2.713642 5.041886 7.053375 9.374890 9.055644 3.683426 3.660229 4.289349 3.779390 3.180404 2.580756 0.000000 7.531487 8.205801 2.162745 9.689537 3.473608 2.652130 2.733356 1.101609 4.193933 4.415335 5.519519 5.690576 4.238541 6.160339 8.426724 10.820602 10.193249 2.949260 2.382182 3.673966 3.743943 2.514474 3.049844 1.800097 0.000000 6.249337 7.090054 2.150441 8.378661 2.729946 2.678692 3.469030 1.099716 3.506927 3.356031 4.559798 4.455861 4.024127 4.967692 7.186539 9.541108 8.810792 2.408688 3.038970 3.680565 4.281032 3.744361 3.770422 1.791108 1.808167 0.000000 4.487991 6.289094 2.747710 6.771142 2.198728 2.386874 3.927276 3.731198 3.469951 1.090439 3.891572 2.129812 4.846083 3.400716 5.847611 8.183534 6.742062 2.081352 3.463920 2.227851 3.818829 4.574694 4.633419 4.417649 4.455824 3.468289 0.000000 2.777921 2.107332 4.765758 4.100658 3.429546 5.988181 5.164487 5.220719 2.173009 3.892862 1.091158 3.425477 2.623991 2.163210 2.744285 4.898961 5.162555 6.183080 6.865667 6.085233 5.194149 6.230611 4.730160 4.721940 6.253907 5.366605 4.982324 0.000000 2.543093 4.810743 4.708683 4.616162 3.448016 4.788544 5.750795 5.574294 3.956371 2.175616 3.433258 1.092832 5.476022 2.172417 3.994435 6.084841 4.354810 4.467663 5.884705 4.522994 5.491766 6.628511 6.162190 5.922011 6.512152 5.205798 2.455428 4.324288 0.000000 4.901314 4.113111 4.206898 6.289700 3.495424 5.704475 4.259632 4.272462 2.157260 4.608657 2.531842 4.794341 1.101311 3.939256 4.940121 6.947497 7.378794 6.091268 6.299150 6.054028 4.638204 5.162797 3.463397 3.438369 5.121081 4.735980 5.608020 2.226813 5.855414 0.000000 5.457191 5.136491 3.533270 7.087052 3.155440 4.966132 3.021449 4.038047 2.186718 4.401564 3.044030 4.881016 1.106874 4.329526 5.761102 7.885201 8.013721 5.634458 5.449662 5.139438 3.213915 3.930034 2.154302 3.436692 4.703406 4.796651 5.273728 3.115421 5.951059 1.767465 0.000000 5.870058 5.627197 3.021350 7.619162 2.975204 4.547359 2.991427 2.817356 2.237655 4.344128 3.378924 5.024394 1.102462 4.637785 6.254710 8.453483 8.529662 5.025269 4.922805 5.090576 3.703943 3.697478 2.170114 1.915899 3.492167 3.528305 5.130395 3.588325 6.107236 1.763977 1.785240 0.000000 3.927990 2.361565 9.022356 2.115709 7.534259 10.013984 9.532493 9.460685 6.534098 7.390701 5.158707 6.227923 7.012264 4.960687 2.494093 1.099115 3.435729 9.987076 11.012198 9.953067 9.388865 10.619777 9.151500 8.994771 10.542438 9.344776 8.331234 4.450771 6.443763 6.322177 7.368650 7.927051 0.000000 4.317240 3.590582 9.837540 2.127581 8.309103 10.653055 10.329828 10.481199 7.488306 7.933654 6.081875 6.646938 8.157226 5.570076 3.165821 1.105201 2.789465 10.621187 11.697746 10.423906 10.017399 11.428107 10.076073 10.150853 11.561293 10.352320 8.763733 5.563816 6.623107 7.620318 8.398415 9.147523 1.797716 0.000000 4.311515 3.601416 9.852100 2.126551 8.328507 10.663612 10.560600 10.275368 7.545078 7.913025 6.140032 6.613559 8.262710 5.577197 3.169083 1.105153 2.777341 10.473991 11.712693 10.585224 10.408066 11.635467 10.315593 9.932752 11.376161 9.987986 8.720786 5.659406 6.551780 7.663816 8.725428 9.133054 1.797690 1.797502 0.000000 3.503085 4.342708 9.107096 2.120840 7.594765 9.577920 9.766212 9.926656 7.201793 6.820648 5.876786 5.441941 8.274806 4.847524 3.245109 2.765348 1.105666 9.428718 10.668537 9.208268 9.340626 10.819026 9.790508 9.868462 10.979291 9.679696 7.408846 5.824438 5.037345 8.049573 8.549413 9.243359 3.759918 2.588187 3.128576 0.000000 2.232503 3.912413 7.641977 2.124605 6.156160 8.020095 8.470776 8.412324 5.960774 5.249436 4.733622 3.852024 7.209038 3.490083 2.656762 3.442933 1.096063 7.772288 9.119672 7.716778 8.126454 9.485228 8.595430 8.452434 9.454976 8.075386 5.775964 4.947518 3.348998 7.119385 7.612824 8.086015 4.235344 3.772695 3.775790 1.793958 0.000000 3.465283 4.332010 9.077423 2.123601 7.572310 9.544040 9.964728 9.663790 7.219488 6.753960 5.899163 5.361227 8.338638 4.818208 3.229289 2.788051 1.105832 9.217733 10.638495 9.345802 9.714182 10.991591 9.992583 9.599823 10.738004 9.244595 7.315412 5.882389 4.906215 8.053872 8.831133 9.187436 3.769861 3.180519 2.599707 1.793971 1.794401 0.000000 C13H21N2O2(1+) 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 0 216.15129999999988 AuxInfo=1/0/N:13,16,17,6,7,8,12,10,11,9,14,5,15,4,3,2,1/E:(2,3)(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:38OO1N4NC3CCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s10;s9;s1s11s12;s1s2s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2361671 0.1948751 0.1755887 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= 10440 NPrTT= 52423 LenC2= 9151 LenP2D= 29403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.329134769751 -766.207383318312 0.121751451439 -766.533711347948 -0.326328029635 -766.403989948934 0.129721399014 -766.662980730458 -0.258990781525 -766.690050702025 -0.027069971566 -766.691591570161 -0.001540868137 -766.691985836639 -0.000394266478 -766.692019742778 -0.000033906139 -766.692023854049 -0.000004111271 -766.692056369979 -0.000032515930 -766.692056361625 0.000000008354 -766.692056662406 -0.000000300780 -766.692056742571 -0.000000080165 -766.692056786824 -0.000000044253 -766.692056787741 -0.000000000918 -766.692056787827 -0.000000000086 -766.692056787834 -0.000000000007 -766.692056788 18 7.628901949962e+02 -4.231958081645e+03 1.470602896909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737129. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.74D+02 8.61D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.02D+02 2.40D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.46D-01 4.83D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 5.77D-05 9.48D-04. 58 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 6.39D-09 8.44D-06. 6 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.72D-13 6.88D-08. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 4.43D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 522 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.123 -5.905 155.946 -0.463 -0.742 98.100 374.513 -22.600 311.231 -1.734 -0.337 155.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2455.600S 2017-05-13T14:35:17.000+02:00 -18.91682 -18.84234 -14.28388 -14.13723 -10.14444 -10.09664 -10.09510 -10.09339 -10.09206 -10.09098 -10.06284 -10.04840 -10.03273 -10.02445 -10.02392 -10.01515 -10.00962 -1.11411 -1.07713 -1.03879 -0.96104 -0.91501 -0.84442 -0.82811 -0.82432 -0.81815 -0.76920 -0.75491 -0.74586 -0.72841 -0.68943 -0.67284 -0.63432 -0.62147 -0.61309 -0.60982 -0.57421 -0.55536 -0.54646 -0.54194 -0.53372 -0.52699 -0.51831 -0.51672 -0.51459 -0.50770 -0.50446 -0.49717 -0.49687 -0.48966 -0.48360 -0.47809 -0.45549 -0.44813 -0.44599 -0.44302 -0.44212 -0.43097 -0.41236 -0.40292 -0.35343 -0.33213 -0.32441 -0.30212 -0.17259 -0.16831 -0.12806 -0.10136 -0.08665 -0.07513 -0.07374 -0.07178 -0.05183 -0.03337 -0.02880 -0.02240 -0.01800 -0.01177 -0.00520 -0.00182 0.00057 0.00849 0.01912 0.02084 0.02452 0.03256 0.03608 0.04519 0.05260 0.06403 0.06525 0.07134 0.07456 0.08183 0.08525 0.09025 0.09285 0.10118 0.10784 0.11936 0.12263 0.12560 0.13801 0.14152 0.14931 0.15455 0.15495 0.16087 0.17435 0.17783 0.18607 0.18986 0.19671 0.20037 0.20652 0.21996 0.22284 0.22562 0.23380 0.23681 0.25276 0.25410 0.25708 0.26872 0.27318 0.28021 0.28414 0.28885 0.29821 0.32066 0.32946 0.34421 0.35462 0.36081 0.37582 0.37955 0.38851 0.40433 0.42471 0.43442 0.46734 0.48741 0.51489 0.52774 0.53253 0.55492 0.56302 0.58215 0.59006 0.61277 0.62704 0.65215 0.69563 0.71341 0.72687 0.74989 0.76328 0.77108 0.78613 0.79658 0.81366 0.82469 0.84287 0.85571 0.86433 0.87496 0.90539 0.92944 0.93414 0.93876 0.94877 0.95748 0.98402 0.99060 1.00105 1.00362 1.01859 1.02789 1.03505 1.04791 1.05494 1.06814 1.07358 1.10935 1.12190 1.14570 1.16597 1.21991 1.23603 1.27681 1.32729 1.34934 1.45678 1.60824 1.64369 22.16873 22.27397 22.37566 22.41320 22.42147 22.43783 22.44492 22.45746 22.49321 22.50450 22.54708 22.59888 22.66850 31.33948 31.39416 41.42273 41.45104 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 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 H H H H H H H -0.329925 -0.283168 -0.230509 -0.136376 0.318899 -0.601423 -0.580369 -0.561897 0.361902 -0.288751 -0.461471 -0.462959 -0.832543 0.393596 0.321045 -0.602649 -0.611059 0.272665 0.262594 0.282369 0.280342 0.253699 0.300281 0.269304 0.256101 0.278045 0.258562 0.326970 0.277435 0.283630 0.258378 0.208895 0.279557 0.242588 0.242367 0.241798 0.269270 0.242801 1.00000 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 -0.329925 -0.283168 -0.230509 -0.136376 0.318899 0.216205 0.253953 0.241554 0.361902 -0.030189 -0.134500 -0.185524 -0.081639 0.393596 0.321045 0.161864 0.142810 1.00000 -4.10096757e+00 -9.99147971e-01 -1.09706846e-01 2.45122591e+02 -5.90518832e+00 1.55946123e+02 -4.62666587e-01 -7.42315588e-01 9.81002787e+01 -8.9285 -0.0005 -0.0004 0.0008 0.9931 6.5084 15.7008 33.1285 72.4242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7135 33.0079 72.4141 80.6602 92.1027 97.0244 116.3226 128.2512 148.4030 175.2932 202.9133 215.5582 230.6623 243.6016 256.3015 267.4706 283.5796 323.3947 357.6936 362.1012 387.2055 389.4094 398.5734 438.1493 443.7052 482.8148 490.9742 544.8063 566.3527 585.0405 611.5137 664.6902 667.3547 711.5640 716.0100 780.7859 812.0448 816.3377 915.7460 921.3694 921.9028 926.8238 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