Gaussian 09 GINC-KIMIK2077 CBGUSER 000106471 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,8,9,6,7,12,14,13,15,10,11,4,5,2,3,1/E:(4,5)(6,7)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7s8;s4;s1s10;s10;s12;s11;s5s13s14;s13;s1;s17;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22298.inp" -scrdir="/scratch/" chk=000106471.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106471 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 16 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 15.9949146 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 0 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 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 1 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 11 17 5 5 6 7 10 15 8 19 20 9 21 22 9 23 24 25 26 11 12 14 13 27 15 16 15 28 29 30 31 18 32 33 34 35 36 1.363 1.4259 1.2536 1.2537 1.4609 1.4608 1.3784 1.4222 1.5269 1.0958 1.0951 1.527 1.0952 1.0949 1.5188 1.0967 1.0935 1.0968 1.0935 1.425 1.4239 1.3948 1.3948 1.0887 1.3949 1.4948 1.3948 1.086 1.095 1.0951 1.098 1.5138 1.0974 1.0956 1.0937 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 2 2 3 4 4 4 8 8 19 4 4 4 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 11 1 1 10 10 10 13 12 12 15 11 11 15 5 5 13 13 13 13 29 29 30 1 1 1 18 18 32 17 17 17 34 34 35 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 10 10 3 15 15 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 12 10 14 14 13 27 27 15 16 16 15 28 28 13 14 14 29 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 117.0036 111.661 124.169 124.1699 122.2123 118.8925 118.8952 103.8027 110.2381 112.3342 110.1779 110.8946 109.2962 103.7953 110.899 112.6864 108.3496 110.9358 109.9575 103.1333 110.0001 112.5169 109.8786 112.9911 108.249 103.131 109.9841 112.5835 109.8631 112.9786 108.2282 122.5772 121.4216 116.0011 118.8966 119.1181 121.9853 122.0082 118.9275 119.063 120.0056 118.673 121.3214 120.0041 120.2749 119.6838 120.9581 119.0462 119.9957 112.0002 112.0003 110.3184 112.46 104.7667 104.7848 109.0069 111.9578 109.2619 107.2362 109.5838 109.7519 111.0047 110.6131 110.6368 108.82 108.803 106.8449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 2 2 3 3 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 12 12 4 4 11 11 1 1 10 10 10 10 27 27 12 12 16 16 12 12 12 15 15 15 11 11 28 28 1 1 1 32 32 32 33 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 18 10 14 18 32 33 8 19 20 8 19 20 9 21 22 9 21 22 11 12 11 12 13 14 13 14 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 1 14 1 14 13 27 13 27 15 28 15 28 15 16 15 16 5 14 5 14 29 30 31 29 30 31 5 13 5 13 34 35 36 34 35 36 34 35 36 149.9929 -29.9855 -150.6125 -32.1367 89.6579 11.8725 -106.106 131.7382 -168.0002 74.0213 -48.1345 11.9342 -104.2176 132.0289 -168.1931 75.6551 -48.0984 150.01 -30.0096 -29.847 150.1334 -179.9918 -0.0031 -0.0142 179.9745 -30.8834 86.2775 -152.9498 87.1368 -155.7023 -34.9296 -151.7232 -34.5623 86.2104 -30.9189 86.2159 -153.0044 87.0139 -155.8514 -35.0717 -152.1943 -35.0595 85.7202 38.2191 -79.001 160.0387 -79.0275 163.7523 42.7921 159.9661 42.7459 -78.2144 0.0084 179.9861 -179.973 0.0048 -179.9951 -0.4195 -0.0135 179.5621 179.9861 -2.2376 0.0084 177.7847 0.009 -179.9732 -179.566 0.4517 179.9934 0.0048 -0.0248 179.9865 116.3043 -116.2763 0.0252 -63.6777 63.7417 -179.9568 179.9978 -0.0133 2.2083 -177.8028 -179.1097 -58.2049 59.991 59.4943 -179.6008 -61.405 -59.5797 61.3252 179.521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 53082 LenC2= 9407 LenP2D= 30488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.03D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00414 0.00622 0.00710 0.00749 0.00884 0.01391 0.01566 0.01618 0.01842 0.01889 0.01931 0.01976 0.02046 0.02077 0.02110 0.02147 0.02310 0.02654 0.03132 0.04720 0.04964 0.05283 0.05570 0.05669 0.05699 0.05736 0.05825 0.05975 0.06200 0.06350 0.06839 0.06898 0.07029 0.07250 0.08331 0.08428 0.09054 0.09635 0.09803 0.11182 0.11324 0.14309 0.15622 0.15895 0.15996 0.16004 0.16014 0.16019 0.16062 0.16160 0.20859 0.21699 0.21880 0.23264 0.23624 0.24187 0.24675 0.24916 0.24990 0.25172 0.27278 0.27982 0.28967 0.29029 0.30944 0.32184 0.33070 0.33881 0.33941 0.34043 0.34068 0.34086 0.34157 0.34187 0.34214 0.34226 0.34228 0.34245 0.34270 0.34369 0.34401 0.34420 0.34458 0.35005 0.35234 0.35834 0.36692 0.38676 0.39678 0.41150 0.42279 0.43257 0.44619 0.46532 0.48736 0.50170 0.56923 0.59932 0.67558 0.74892 0.82058 RFO step: Lambda=-1.14167288D-07. 1 2 3 0.00183851 0.00000221 0.00000000 0.00000127 0.00000045 0.00000045 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 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 D84 D85 D86 D87 D88 D89 D90 D91 2.66134 2.79262 2.46462 2.45873 2.81080 2.82543 2.61613 2.75863 2.91765 2.09993 2.09057 2.91936 2.08912 2.07928 2.92504 2.08870 2.08363 2.08958 2.08403 2.73810 2.70436 2.63759 2.66581 2.06495 2.69476 2.86628 2.68680 2.06255 2.08536 2.08523 2.08606 2.88416 2.09564 2.09576 2.08814 2.08529 2.08564 2.04911 1.93966 2.11762 2.22024 2.13266 2.06370 2.08683 1.81771 1.93223 1.93227 1.93626 1.96402 1.88189 1.80858 1.92907 1.93200 1.94537 1.97256 1.87680 1.79589 1.92214 1.95534 1.92383 1.97687 1.88889 1.80225 1.92470 1.95321 1.92150 1.97400 1.88761 2.15804 2.09452 2.03050 2.03908 2.14780 2.09597 2.17722 2.06535 2.04049 2.03339 2.06535 2.18442 2.11974 2.12839 2.03497 2.14992 2.02408 2.10916 1.94620 1.94814 1.92120 1.83855 1.90393 1.90357 1.86819 1.90767 1.90558 1.94450 1.94379 1.89358 1.91568 1.93384 1.93660 1.89125 1.89041 1.89489 -3.09413 0.01971 3.10609 -1.06890 0.99992 0.20857 -1.87351 2.32359 -3.03937 1.16173 -0.92435 0.21493 -1.87111 2.33455 -2.81257 1.38458 -0.69295 3.01299 -0.11088 -0.25325 2.90607 -3.12984 0.02012 0.01275 -3.12048 -0.54471 1.50599 -2.67389 1.53463 -2.69785 -0.59455 -2.63843 -0.58772 1.51557 -0.54921 1.50338 -2.67778 1.52564 -2.70496 -0.60293 -2.64138 -0.58879 1.51323 0.67877 -1.37607 2.79331 -1.37075 2.85760 0.74380 2.79333 0.73850 -1.37531 -0.04000 3.12847 3.08446 -0.03026 -3.13701 -0.01324 0.02105 -3.13837 -3.09453 0.03181 0.01844 -3.13840 0.00099 3.13450 -3.12300 0.01051 3.13582 -0.01454 0.00292 3.13576 2.11712 -2.11494 0.00151 -1.03332 1.01781 3.13425 3.13843 0.00499 0.01131 -3.12213 -3.13892 -1.05085 1.05549 1.05963 -3.13548 -1.02915 -1.05723 1.03084 3.13718 0.00003 0.00008 -0.00003 -0.00003 0.00001 0.00006 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00008 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00012 -0.00005 -0.00006 -0.00002 0.00005 -0.00003 0.00002 -0.00011 0.00005 -0.00006 -0.00002 0.00010 -0.00005 0.00003 0.00001 -0.00004 0.00005 -0.00004 -0.00004 0.00001 0.00006 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00004 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00015 -0.00008 -0.00002 -0.00010 0.00003 0.00004 -0.00007 -0.00003 -0.00007 0.00020 0.00012 -0.00021 -0.00001 0.00008 -0.00018 0.00009 0.00004 0.00001 -0.00004 -0.00004 -0.00004 0.00002 -0.00008 0.00010 0.00003 -0.00006 -0.00002 0.00011 -0.00011 0.00010 -0.00002 -0.00012 0.00010 0.00002 -0.00008 0.00006 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00008 0.00009 -0.00005 0.00011 -0.00006 -0.00012 0.00008 0.00003 0.00007 0.00005 0.00008 -0.00017 -0.00003 -0.00001 -0.00001 -0.00004 -0.00015 0.00011 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0.00014 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00007 -0.00006 -0.00024 0.00021 0.00002 -0.00021 0.00018 0.00002 -0.00006 0.00010 -0.00004 0.00003 -0.00008 0.00006 -0.00004 0.00016 -0.00011 -0.00007 0.00007 0.00000 0.00005 0.00014 0.00008 -0.00004 -0.00008 -0.00017 -0.00009 -0.00011 -0.00008 0.00005 0.00010 0.00012 0.00007 0.00016 -0.00002 -0.00005 -0.00006 -0.00010 -0.00006 -0.00019 0.00060 0.00054 0.00058 0.00090 0.00077 0.00069 -0.00260 -0.00273 -0.00281 -0.00082 -0.00080 -0.00072 0.00292 0.00294 0.00303 0.00092 0.00174 -0.00318 -0.00236 -0.00030 -0.00054 -0.00039 -0.00063 -0.00061 -0.00078 -0.00082 -0.00063 -0.00079 -0.00084 -0.00069 -0.00085 -0.00089 0.00043 0.00038 0.00034 0.00029 0.00024 0.00019 0.00033 0.00029 0.00024 0.00010 0.00014 0.00019 0.00029 0.00032 0.00037 0.00028 0.00031 0.00036 -0.00032 -0.00020 -0.00111 -0.00099 0.00006 0.00044 0.00083 0.00121 0.00052 0.00067 0.00039 0.00054 -0.00002 0.00004 -0.00040 -0.00033 -0.00089 -0.00064 -0.00097 -0.00072 0.00152 0.00159 0.00153 0.00160 0.00167 0.00160 0.00070 0.00047 0.00056 0.00032 -0.00074 -0.00066 -0.00070 -0.00058 -0.00049 -0.00054 -0.00084 -0.00075 -0.00079 2.66136 2.79283 2.46454 2.45865 2.81079 2.82563 2.61614 2.75855 2.91753 2.09998 2.09055 2.91939 2.08917 2.07925 2.92506 2.08874 2.08362 2.08963 2.08401 2.73812 2.70436 2.63757 2.66591 2.06492 2.69473 2.86628 2.68691 2.06255 2.08537 2.08529 2.08608 2.88406 2.09563 2.09575 2.08815 2.08531 2.08566 2.04900 1.93956 2.11753 2.22005 2.13280 2.06366 2.08673 1.81769 1.93216 1.93245 1.93641 1.96378 1.88189 1.80866 1.92891 1.93202 1.94539 1.97260 1.87680 1.79587 1.92202 1.95543 1.92374 1.97701 1.88887 1.80223 1.92470 1.95326 1.92148 1.97407 1.88755 2.15780 2.09473 2.03052 2.03887 2.14798 2.09599 2.17716 2.06545 2.04045 2.03342 2.06527 2.18447 2.11969 2.12855 2.03485 2.14985 2.02414 2.10916 1.94625 1.94828 1.92128 1.83850 1.90385 1.90340 1.86811 1.90756 1.90551 1.94454 1.94389 1.89370 1.91575 1.93400 1.93658 1.89120 1.89035 1.89479 -3.09419 0.01952 3.10669 -1.06836 1.00049 0.20947 -1.87275 2.32428 -3.04198 1.15899 -0.92716 0.21411 -1.87192 2.33383 -2.80964 1.38752 -0.68992 3.01390 -0.10914 -0.25643 2.90372 -3.13014 0.01957 0.01236 -3.12111 -0.54532 1.50522 -2.67471 1.53400 -2.69864 -0.59539 -2.63912 -0.58857 1.51468 -0.54878 1.50376 -2.67745 1.52593 -2.70472 -0.60274 -2.64105 -0.58851 1.51347 0.67887 -1.37593 2.79350 -1.37046 2.85792 0.74417 2.79361 0.73881 -1.37495 -0.04033 3.12827 3.08335 -0.03125 -3.13694 -0.01280 0.02188 -3.13716 -3.09401 0.03248 0.01883 -3.13786 0.00097 3.13455 -3.12340 0.01018 3.13492 -0.01518 0.00196 3.13504 2.11863 -2.11335 0.00303 -1.03173 1.01948 3.13586 3.13914 0.00546 0.01187 -3.12181 -3.13967 -1.05151 1.05479 1.05905 -3.13598 -1.02968 -1.05807 1.03010 3.13639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000016 0.008309 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.136235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 11 17 5 5 6 7 10 15 8 19 20 9 21 22 9 23 24 25 26 11 12 14 13 27 15 16 15 28 29 30 31 18 32 33 34 35 36 1.4083 1.4778 1.3042 1.3011 1.4874 1.4952 1.3844 1.4598 1.544 1.1112 1.1063 1.5449 1.1055 1.1003 1.5479 1.1053 1.1026 1.1058 1.1028 1.4489 1.4311 1.3958 1.4107 1.0927 1.426 1.5168 1.4218 1.0915 1.1035 1.1035 1.1039 1.5262 1.109 1.109 1.105 1.1035 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 11 6 6 7 2 2 3 4 4 4 8 8 19 4 4 4 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 11 1 1 10 10 10 13 12 12 15 11 11 15 5 5 13 13 13 13 29 29 30 1 1 1 18 18 32 17 17 17 34 34 35 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 10 10 3 15 15 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 12 10 14 14 13 27 27 15 16 16 15 28 28 13 14 14 29 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 117.4053 111.1344 121.3307 127.2103 122.1923 118.2414 119.5663 104.147 110.7085 110.7111 110.9394 112.5301 107.8244 103.624 110.5277 110.6956 111.4617 113.0195 107.5327 102.8969 110.1306 112.0329 110.2272 113.2663 108.2253 103.2613 110.2773 111.9109 110.0941 113.102 108.1524 123.6467 120.0071 116.339 116.8309 123.0599 120.0902 124.7455 118.3356 116.9115 116.5046 118.3357 125.1579 121.4519 121.9477 116.595 123.1814 115.971 120.8459 111.509 111.6202 110.0764 105.341 109.0872 109.0664 107.0396 109.3014 109.1818 111.4114 111.3712 108.4941 109.7605 110.801 110.9593 108.3607 108.3126 108.5693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 17 17 11 11 11 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 2 2 3 3 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 12 12 4 4 11 11 1 1 10 10 10 10 27 27 12 12 16 16 12 12 12 15 15 15 11 11 28 28 1 1 1 32 32 32 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 11 11 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 10 14 18 32 33 8 19 20 8 19 20 9 21 22 9 21 22 11 12 11 12 13 14 13 14 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 1 14 1 14 13 27 13 27 15 28 15 28 15 16 15 16 5 14 5 14 29 30 31 29 30 31 5 13 5 13 34 35 36 34 35 36 34 35 -177.2806 1.1295 177.9659 -61.2436 57.291 11.9501 -107.3445 133.1318 -174.1433 66.5621 -52.9616 12.3147 -107.2068 133.7599 -161.1481 79.3305 -39.7028 172.6314 -6.3528 -14.51 166.5057 -179.3265 1.1527 0.7306 -178.7902 -31.2098 86.2871 -153.2029 87.9278 -154.5753 -34.0653 -151.1709 -33.674 86.836 -31.4676 86.1372 -153.4257 87.4125 -154.9827 -34.5456 -151.3401 -33.7353 86.7017 38.8905 -78.8428 160.045 -78.5381 163.7287 42.6165 160.0462 42.3129 -78.7993 -2.2921 179.248 176.7264 -1.7335 -179.7372 -0.7587 1.2063 -179.8152 -177.3037 1.8226 1.0566 -179.8171 0.0568 179.5937 -178.9349 0.602 179.669 -0.8328 0.1676 179.6658 121.3018 -121.1769 0.0864 -59.2051 58.3162 179.5794 179.8188 0.286 0.6479 -178.8849 -179.8471 -60.2093 60.475 60.7122 -179.65 -58.9657 -60.5748 59.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 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7.858986 7.760572 8.865743 3.430028 5.023273 1.754905 0.000000 6.211603 5.465755 3.842779 4.826314 4.172886 4.666628 6.295974 6.188023 6.883771 4.004032 4.847103 2.573438 2.160718 4.635444 3.497567 1.103896 7.246554 8.578856 4.311722 4.249607 6.866547 6.608490 6.643625 6.555519 6.947802 7.945165 2.233592 5.589178 1.798069 1.797782 0.000000 2.120621 4.341289 6.078629 4.818485 4.790586 6.296845 4.653224 6.957816 6.128802 4.125538 2.759062 5.114703 5.193375 2.811191 4.169524 6.645551 1.108963 2.189735 6.692329 6.755897 4.575010 3.987303 7.218725 7.951147 6.376324 6.585093 6.130027 2.292187 7.090759 6.904568 7.307841 0.000000 2.119150 4.310403 5.991154 4.788424 4.723009 6.207750 4.772141 6.868725 6.308583 4.077930 2.728939 5.034496 5.102741 2.769771 4.097240 6.542227 1.109031 2.189282 6.829932 6.413241 4.365673 4.486340 6.870466 7.943026 6.831581 6.712032 6.047534 2.279921 6.759001 7.026727 7.202100 1.800000 0.000000 3.385065 6.450613 8.312864 6.091297 7.014304 7.531708 5.436761 7.765114 6.788371 5.814422 4.598487 7.033618 7.328927 4.974281 6.383532 8.822238 2.165816 1.104995 8.171049 7.983157 4.906852 4.894020 7.759008 8.805367 7.245839 6.849785 7.967794 4.449060 9.168185 9.233540 9.406853 2.531472 2.530020 0.000000 2.672090 6.783908 8.301336 4.928034 7.053312 6.259614 4.183436 6.331508 5.475836 4.926199 4.001427 6.246318 6.808116 4.770204 6.141466 8.306266 2.177900 1.103486 7.048381 6.655013 3.422074 3.936577 6.176387 7.391432 6.128065 5.460641 7.052300 4.599684 8.658351 8.893392 8.726614 3.107423 2.535383 1.790776 0.000000 2.676736 6.806152 8.367707 4.960828 7.101719 6.351221 4.051106 6.430750 5.271508 4.969395 4.025635 6.314804 6.879837 4.797635 6.193230 8.391400 2.180036 1.103674 6.919501 6.988009 3.687007 3.362872 6.562766 7.403217 5.621368 5.306742 7.126837 4.608550 8.922335 8.801468 8.817682 2.537834 3.108708 1.790386 1.792053 0.000000 0.5622111 0.2735008 0.1867667 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 53082 LenC2= 9348 LenP2D= 30114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.727533795835 -839.891076972913 -0.163543177078 -840.117174282043 -0.226097309129 -840.053958636041 0.063215646002 -840.117814180058 -0.063855544017 -840.162905517603 -0.045091337545 -840.169743537513 -0.006838019910 -840.170316147489 -0.000572609977 -840.170379082542 -0.000062935052 -840.170386051162 -0.000006968620 -840.170387525936 -0.000001474774 -840.170357014764 0.000030511172 -840.170357163911 -0.000000149147 -840.170355947379 0.000001216533 -840.170357303190 -0.000001355811 -840.170357361285 -0.000000058095 -840.170357361752 -0.000000000467 -840.170357362033 -0.000000000281 -840.170357362085 -0.000000000052 -840.170357362101 -0.000000000016 -840.170357362 20 8.375357855673e+02 -4.685522755867e+03 1.645454233850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34283744e+00 1.62054309e-01 2.87806656e-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 8 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 0.030305682 0.000735878 -0.005109646 -0.015024525 -0.058041908 -0.009462376 -0.041451103 0.037508526 0.007216217 -0.008404702 -0.006546081 -0.002899757 0.019616890 0.001855669 -0.000387720 -0.000520090 0.008597712 0.001770169 0.013764568 -0.009603127 -0.003876159 0.005813462 0.004667815 -0.006335025 0.005648744 0.000162593 0.009992755 -0.001488667 0.010788800 0.000963236 -0.019914580 0.002961635 0.004211531 0.008552362 -0.005130136 -0.006372268 -0.003526945 0.023292574 0.002149057 0.004436898 -0.004533456 -0.001089504 0.013150555 -0.003647312 -0.000405558 0.011351854 0.024421219 0.004973970 -0.001237636 -0.026847906 0.005187333 0.010076810 0.001442809 -0.003604432 -0.001353979 0.010155561 0.004121691 -0.006843376 0.002670026 -0.003960988 -0.002460688 -0.008371715 -0.000807111 -0.005053618 -0.004585429 0.002828702 0.001261737 -0.001227777 -0.005705228 0.003099626 0.005298241 -0.000113266 0.001765597 0.002508896 0.005831992 0.004296027 -0.004074514 0.000024905 0.000764341 0.003180417 0.000690629 -0.003692370 -0.002082607 -0.000454298 -0.009482098 -0.002531382 0.001870259 -0.009770279 -0.001544056 -0.002316209 0.009012485 0.004341885 0.000555233 -0.008269638 0.004968421 0.002404876 -0.007496677 -0.003975046 -0.004271202 -0.002535153 -0.005935372 0.001518111 0.003537351 -0.002711933 -0.005135638 0.002071134 0.001831081 0.005995717 0.058041908 0.011028030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.200279075472 -840.200295697591 -0.000016622119 -840.200295656853 0.000000040738 -840.200295707733 -0.000000050880 -840.200295764392 -0.000000056659 -840.200295777044 -0.000000012652 -840.200295778496 -0.000000001452 -840.200295778766 -0.000000000270 -840.200295778741 0.000000000025 -840.200295779 9 8.362048930927e+02 -4.630787467854e+03 1.619024823103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 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 -18.798216 -18.761875 -18.760469 -14.174649 -14.040318 -9.973243 -9.967401 -9.963329 -9.948247 -9.946836 -9.939512 -9.931705 -9.918186 -9.915245 -9.911750 -9.908793 -9.902435 -9.886159 -1.067529 -0.974453 -0.910500 -0.888091 -0.796387 -0.750966 -0.718611 -0.703795 -0.687332 -0.683517 -0.638328 -0.613638 -0.585183 -0.562338 -0.549558 -0.533146 -0.516442 -0.493632 -0.469181 -0.465109 -0.449616 -0.437877 -0.432880 -0.432664 -0.403687 -0.401431 -0.396996 -0.387099 -0.382393 -0.377672 -0.371059 -0.362457 -0.356352 -0.352079 -0.349853 -0.330385 -0.327713 -0.325978 -0.321893 -0.316238 -0.306456 -0.289931 -0.277016 -0.264166 -0.231531 -0.223636 -0.212270 -0.201070 -0.173156 -0.102350 -0.033396 -0.015770 0.039636 0.061904 0.071223 0.076133 0.077767 0.084826 0.092761 0.098774 0.105835 0.107638 0.114018 0.119444 0.131278 0.134477 0.142259 0.151704 0.152379 0.157211 0.162214 0.166747 0.170289 0.175400 0.177521 0.178993 0.186958 0.191514 0.194746 0.200844 0.208391 0.218527 0.227354 0.229649 0.242595 0.252638 0.254206 0.257224 0.260595 0.265497 0.273159 0.281090 0.286057 0.292239 0.304826 0.314336 0.317657 0.328085 0.331772 0.342638 0.344565 0.348363 0.353143 0.366117 0.374706 0.385103 0.395005 0.397251 0.401004 0.405171 0.410409 0.420695 0.430651 0.440117 0.450348 0.462036 0.477112 0.487750 0.504274 0.507990 0.523485 0.540733 0.563500 0.578171 0.584351 0.585865 0.600755 0.612590 0.636287 0.645508 0.655457 0.704844 0.719296 0.729844 0.748093 0.768584 0.773931 0.827208 0.837821 0.840188 0.861709 0.874525 0.887908 0.896304 0.901350 0.913566 0.947035 0.954772 0.960378 0.988935 1.003058 1.019804 1.031537 1.057546 1.064638 1.067685 1.073699 1.089844 1.102594 1.103497 1.116150 1.123484 1.140730 1.158739 1.167601 1.190095 1.195786 1.244836 1.256869 1.283717 1.317552 1.341009 1.362971 1.374540 1.412336 1.454351 1.581179 1.614665 1.768221 1.829062 22.276742 22.496284 22.501497 22.553799 22.563309 22.606049 22.619550 22.628579 22.643155 22.649879 22.681887 22.729809 22.798537 31.384386 31.550789 41.491491 41.560618 41.599562 29.116031 29.117046 29.117226 22.047180 22.046480 15.955689 15.955540 15.959444 15.958260 15.953499 15.958238 15.955411 15.957372 15.957334 15.952310 15.953264 15.956299 15.955598 2.471505 2.503782 2.806490 1.798743 1.584225 1.594531 1.566883 1.761657 1.591974 1.516641 1.801709 1.577770 1.513351 1.616998 1.605718 1.466466 1.650019 1.397080 2.035073 1.018926 1.512037 1.145322 1.636035 1.620979 1.875906 1.842606 1.014382 1.258611 1.373416 1.287803 1.441755 1.062115 1.158173 1.234499 1.438149 1.309411 1.318972 1.257579 1.200693 1.497899 1.105437 2.126257 1.584513 1.358245 2.425478 2.365821 1.508052 2.580141 1.810401 2.431745 1.576698 1.906486 2.054647 1.150798 1.279341 1.618085 1.413713 1.574316 1.365195 1.616845 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 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 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 1.13232 0.85936 0.94073 0.91774 1.15982 0.95999 1.31227 0.37181 0.15835 0.47902 1.13274 0.85888 0.98612 0.92980 1.32535 0.90050 1.06727 0.44409 0.21482 0.39418 1.13274 0.85887 0.98644 0.93448 1.14908 1.08302 1.06150 0.34834 0.28888 0.39411 1.15915 0.83108 0.81467 0.72052 0.94979 0.94894 1.17612 0.07937 0.10068 0.39954 1.15965 0.83048 0.89068 0.65325 0.99681 0.94093 0.97183 0.17329 0.05300 0.32133 1.17433 0.81423 0.73353 0.63850 0.88079 0.80331 0.94643 0.09335 0.07926 0.22351 1.17434 0.81420 0.73715 0.62179 0.79410 0.87913 0.95271 0.04588 0.07482 0.23911 1.17428 0.81422 0.72297 0.64246 0.85732 0.89666 0.91038 0.10317 0.16210 0.17803 1.17428 0.81423 0.72326 0.63828 0.89758 0.86020 0.90630 0.15958 0.10809 0.17578 1.17436 0.81396 0.76454 0.33078 0.84996 0.93377 0.79759 -0.06920 -0.08379 0.19338 1.17437 0.81393 0.76524 0.31864 0.89014 0.81025 0.85297 0.04481 -0.12548 0.21717 1.17429 0.81399 0.74190 0.57371 0.90716 0.91491 0.82266 0.08044 0.23598 0.29701 1.17442 0.81386 0.75791 0.40003 0.91988 0.90407 0.74604 -0.09305 -0.24277 0.17961 1.17426 0.81399 0.74336 0.58342 0.90939 0.95312 0.79235 0.14503 0.17283 0.27121 1.17429 0.81387 0.75082 0.43350 0.77684 0.93746 0.88195 -0.05170 -0.17222 0.22424 1.17419 0.81428 0.72616 0.71941 0.92987 0.86458 0.93720 0.19431 0.18197 0.25176 1.17442 0.81419 0.74770 0.61045 0.90742 0.70265 0.96918 0.10600 0.02139 0.18231 1.17422 0.81432 0.72448 0.69470 0.88715 0.89843 0.93412 0.16143 0.17188 0.22863 0.51330 0.26441 0.51443 0.24281 0.51422 0.25558 0.51445 0.23886 0.51397 0.25902 0.51344 0.25382 0.51402 0.26269 0.51343 0.25346 0.51890 0.22810 0.50613 0.19043 0.50463 0.24316 0.50472 0.24339 0.51448 0.27971 0.51416 0.26911 0.51381 0.26743 0.50711 0.27560 0.50872 0.26374 0.50893 0.26614 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 O 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 -0.291416 -0.253734 -0.237454 -0.179860 0.008746 -0.387239 -0.333236 -0.461602 -0.457590 0.294652 0.237946 -0.562056 0.439990 -0.558956 0.230945 -0.793724 -0.235717 -0.689364 0.222286 0.242757 0.230198 0.246691 0.227017 0.232743 0.223295 0.233104 0.252996 0.303443 0.252212 0.251882 0.205805 0.216728 0.218759 0.217294 0.227534 0.224927 0.00000 3.64938578e+00 2.24155379e-01 -9.48498963e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2758 0.5697 -0.2411 9.2964 -127.8006 -91.4447 -107.0637 -0.7855 2.2188 -0.5013 -19.0309 17.3250 1.7060 -0.7855 2.2188 -0.5013 177.6848 -18.3329 -29.3999 10.5144 31.0778 -18.2822 -10.7020 0.4285 -10.1020 -2.4300 -5277.9222 -2291.4942 -185.9153 -11.9776 62.8055 -11.8550 46.7595 19.2885 50.8461 -1209.4981 -785.5426 -449.9808 27.6081 11.8434 -2.2188 0 -840.2002958 9.254E-9 3.291E-5 -14.1490206,12.8806823,1.2683383,-0.5840313,1.6496204,-0.3726725 C01 [X(C13H18N2O3)] 3.6493858 0.2241554 -0.0948499 @ 0.000071670 0.000062959 -0.000006683 0.000020201 0.000029409 -0.000006025 0.000041776 0.000001233 0.000003681 -0.000039312 -0.000024860 -0.000129984 -0.000014860 -0.000003779 0.000015644 0.000011770 0.000006735 0.000027032 0.000045469 -0.000051425 0.000061696 -0.000022321 0.000006119 0.000028446 0.000005306 0.000007415 -0.000011867 0.000019415 0.000054766 0.000074617 -0.000074312 -0.000028981 -0.000008156 0.000048151 0.000019115 0.000027476 -0.000018370 -0.000040285 0.000000885 0.000099919 -0.000031330 -0.000000964 -0.000133539 0.000047296 -0.000027748 -0.000016381 -0.000043972 -0.000005171 -0.000042594 -0.000096520 -0.000014084 -0.000039489 0.000019448 0.000002060 -0.000016218 0.000001559 0.000007756 0.000021567 0.000007698 -0.000009204 -0.000005495 -0.000006398 -0.000014628 -0.000006273 0.000002514 -0.000001501 0.000001168 -0.000007248 -0.000014553 0.000007771 0.000001554 -0.000009857 0.000012901 -0.000008112 0.000017921 0.000002396 -0.000006820 0.000002794 -0.000010155 -0.000003091 -0.000008944 -0.000013966 0.000005440 -0.000003990 0.000004994 0.000012765 -0.000003952 0.000008750 0.000030257 0.000020489 0.000002187 0.000032739 -0.000000465 0.000003599 0.000006511 0.000006421 0.000001375 0.000010369 -0.000004000 0.000001541 -0.000008547 -0.000007285 0.000015164 -0.000004857 -0.000008842 0.000006193 0.000000323 0.000000984 232.15069999999992 AuxInfo=1/0/N:18,16,17,8,9,6,7,12,14,13,15,10,11,4,5,2,3,1/E:(4,5)(6,7)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7s8;s4;s1s10;s10;s12;s11;s5s13s14;s13;s1;s17;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000106471 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,8,9,6,7,12,14,13,15,10,11,4,5,2,3,1/E:(4,5)(6,7)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7s8;s4;s1s10;s10;s12;s11;s5s13s14;s13;s1;s17;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30042.inp" -scrdir="/scratch/" chk=000106471-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 000106471 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 16 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 15.9949146 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 0 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 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| 0.000240 0.000050 0.051421 0.012033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.620630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.3574573163 216 504 216 67 67 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 36 36 36 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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,8,9,6,7,12,14,13,15,10,11,4,5,2,3,1/E:(4,5)(6,7)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7s8;s4;s1s10;s10;s12;s11;s5s13s14;s13;s1;s17;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.976220 0.000000 6.089189 2.280785 0.000000 2.853959 6.374883 6.495633 0.000000 4.906852 1.304222 1.301104 5.705187 0.000000 4.333439 7.437322 7.159919 1.487409 6.585758 0.000000 2.739942 7.190632 7.663918 1.495151 6.729659 2.459991 0.000000 4.938436 8.733254 8.639401 2.391392 7.982327 1.543955 2.424776 0.000000 4.280800 8.577624 8.823955 2.389602 8.003143 2.417953 1.544856 1.547867 0.000000 2.434099 5.016114 5.141259 1.384397 4.321022 2.504073 2.579831 3.720529 3.724607 0.000000 1.408319 4.097460 4.836361 2.497760 3.747771 3.856698 3.106215 4.865684 4.545230 1.448938 0.000000 3.719982 4.783306 4.284618 2.438477 3.784079 2.877043 3.853474 4.371114 4.727386 1.431084 2.446918 0.000000 4.288170 3.694799 2.882946 3.758975 2.538324 4.282863 5.083523 5.780184 6.081327 2.517778 2.881433 1.410686 0.000000 2.464973 2.702771 3.637235 3.751223 2.443427 4.964758 4.493383 6.133866 5.902532 2.464837 1.395753 2.784921 2.476711 0.000000 3.764100 2.373568 2.387109 4.247770 1.459802 5.146025 5.316584 6.525783 6.559516 2.864444 2.457753 2.412260 1.426006 1.421794 0.000000 5.801483 4.399605 2.749422 4.945373 3.098402 5.108929 6.362461 6.652031 7.169566 3.871044 4.396190 2.514315 1.516771 3.902110 2.612479 0.000000 1.477789 4.750698 6.351543 4.331082 5.069585 5.808223 4.094805 6.367635 5.610009 3.781930 2.466395 4.911396 5.166335 2.853572 4.273984 6.664387 0.000000 2.415592 6.225628 7.876435 5.017686 6.594116 6.446233 4.334003 6.662060 5.699205 4.840315 3.736404 6.126744 6.567187 4.353070 5.771325 8.079709 1.526231 0.000000 4.906689 7.561815 7.083496 2.148529 6.627136 1.111235 3.121426 2.201124 2.910122 2.874385 4.270748 2.904847 4.233630 5.239842 5.236547 4.865297 6.368251 7.098989 0.000000 4.769886 7.407119 6.937915 2.144788 6.477186 1.106280 3.291556 2.217338 3.372473 2.783387 4.140309 2.808610 4.111832 5.092578 5.093540 4.766216 6.198081 6.926744 1.792010 0.000000 2.608896 7.333900 7.984197 2.148688 6.982940 3.114249 1.105515 2.915257 2.204197 3.043571 3.283436 4.380184 5.529008 4.657660 5.616175 6.865222 3.800182 3.817190 3.980299 3.698095 0.000000 2.423148 6.907128 7.582782 2.146843 6.573750 3.288988 1.100307 3.376795 2.219609 2.816702 2.974469 4.132998 5.205447 4.285391 5.237198 6.553314 3.621840 3.830258 3.705636 4.183578 1.779248 0.000000 5.124984 9.027059 8.996445 2.863179 8.316361 2.186345 2.816967 1.105294 2.191027 4.125283 5.160914 4.820035 6.189562 6.431402 6.876920 7.080646 6.485684 6.678728 3.080401 2.422886 2.886997 3.885070 0.000000 5.977003 9.600782 9.338150 3.338291 8.776283 2.208348 3.408175 1.102610 2.227094 4.606213 5.835407 5.057826 6.456155 7.058170 7.332838 7.157516 7.414947 7.701975 2.430845 2.764954 3.969493 4.248740 1.788780 0.000000 4.731265 8.776299 8.954968 2.860730 8.178246 2.811093 2.189363 2.189669 1.105757 4.056833 4.897231 4.934153 6.246717 6.180106 6.763546 7.262798 6.035050 6.181599 2.879547 3.883616 3.083717 2.432310 3.091511 2.476674 0.000000 4.801625 9.397970 9.786927 3.338733 8.907770 3.401543 2.207785 2.225236 1.102821 4.655320 5.312579 5.745258 7.085045 6.700983 7.476307 8.215624 5.992354 5.801142 3.963605 4.242689 2.438235 2.765740 2.477639 2.737420 1.788502 0.000000 4.600529 5.760813 4.954264 2.652727 4.667903 2.477069 4.129152 4.018823 4.663629 2.174053 3.439559 1.092727 2.139974 3.877583 3.394763 2.649868 5.888425 7.009974 2.287018 2.258281 4.746084 4.566836 4.523088 4.514154 4.815525 5.715481 0.000000 2.753509 2.267044 3.870680 4.668120 2.571816 5.965670 5.196704 7.042386 6.675479 3.469887 2.179816 3.874956 3.437824 1.091453 2.145276 4.755139 2.535510 4.049624 6.276103 6.118482 5.237856 4.858884 7.294081 8.003604 6.961035 7.384182 4.967403 0.000000 6.307342 4.362029 2.512464 5.649266 3.100897 5.823775 7.069674 7.345546 7.940181 4.542294 4.927098 3.260883 2.178473 4.284571 2.951113 1.103523 7.052276 8.488269 5.712418 5.325164 7.442510 7.318874 7.642884 7.888868 8.138702 8.948469 3.435853 5.017870 0.000000 6.329502 4.348422 2.513606 5.645542 3.093310 5.862646 6.995479 7.398778 7.797521 4.539891 4.932309 3.261282 2.179807 4.285938 2.947439 1.103456 7.092945 8.544732 5.475649 5.653292 7.580461 7.044950 7.929439 7.858986 7.760572 8.865742 3.430027 5.023272 1.754904 0.000000 6.211603 5.465756 3.842780 4.826314 4.172887 4.666627 6.295974 6.188022 6.883770 4.004033 4.847103 2.573439 2.160719 4.635444 3.497567 1.103896 7.246555 8.578856 4.311722 4.249607 6.866547 6.608489 6.643624 6.555519 6.947801 7.945165 2.233592 5.589178 1.798069 1.797782 0.000000 2.120622 4.341290 6.078630 4.818486 4.790587 6.296845 4.653225 6.957816 6.128801 4.125539 2.759063 5.114703 5.193376 2.811191 4.169524 6.645551 1.108963 2.189735 6.692329 6.755897 4.575010 3.987303 7.218725 7.951147 6.376325 6.585093 6.130027 2.292187 7.090760 6.904568 7.307842 0.000000 2.119150 4.310404 5.991155 4.788425 4.723009 6.207750 4.772141 6.868725 6.308583 4.077931 2.728939 5.034496 5.102742 2.769771 4.097240 6.542227 1.109031 2.189282 6.829932 6.413241 4.365673 4.486340 6.870466 7.943026 6.831581 6.712032 6.047534 2.279921 6.759002 7.026727 7.202100 1.800000 0.000000 3.385065 6.450614 8.312865 6.091297 7.014304 7.531707 5.436761 7.765114 6.788370 5.814422 4.598487 7.033618 7.328927 4.974281 6.383532 8.822238 2.165815 1.104995 8.171049 7.983156 4.906853 4.894020 7.759007 8.805367 7.245839 6.849785 7.967794 4.449060 9.168185 9.233539 9.406853 2.531472 2.530020 0.000000 2.672090 6.783908 8.301336 4.928034 7.053311 6.259613 4.183436 6.331508 5.475836 4.926199 4.001427 6.246318 6.808116 4.770204 6.141465 8.306265 2.177899 1.103486 7.048381 6.655013 3.422074 3.936577 6.176388 7.391432 6.128066 5.460641 7.052300 4.599684 8.658352 8.893391 8.726615 3.107423 2.535382 1.790775 0.000000 2.676737 6.806153 8.367708 4.960828 7.101719 6.351221 4.051107 6.430750 5.271508 4.969396 4.025635 6.314804 6.879837 4.797635 6.193231 8.391400 2.180036 1.103674 6.919501 6.988009 3.687008 3.362873 6.562767 7.403218 5.621368 5.306742 7.126837 4.608551 8.922335 8.801468 8.817682 2.537834 3.108708 1.790386 1.792053 0.000000 C13H18N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,8,9,6,7,12,14,13,15,10,11,4,5,2,3,1/E:(4,5)(6,7)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7s8;s4;s1s10;s10;s12;s11;s5s13s14;s13;s1;s17;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5622111 0.2735008 0.1867667 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= 53082 LenC2= 9348 LenP2D= 30114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.763464554956 -839.920594176154 -0.157129621198 -840.123373513460 -0.202779337306 -837.478879586762 2.644493926698 -839.987458027235 -2.508578440474 -840.186480517429 -0.199022490193 -840.195727536544 -0.009247019115 -840.199483296901 -0.003755760357 -840.200119082126 -0.000635785225 -840.200145314340 -0.000026232214 -840.200147791032 -0.000002476692 -840.200293335083 -0.000145544051 -840.200291829364 0.000001505719 -840.200293844957 -0.000002015593 -840.200293734727 0.000000110230 -840.200293832783 -0.000000098056 -840.200293989453 -0.000000156670 -840.200293990128 -0.000000000675 -840.200293990185 -0.000000000057 -840.200293990207 -0.000000000022 -840.200293990190 0.000000000017 -840.200293990 21 8.362049851659e+02 -4.630787787925e+03 1.619025051452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754409. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 1.74D+03 3.83D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 6.92D+02 9.75D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 3.30D+00 1.35D-01. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.58D-03 6.18D-03. 63 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 4.30D-07 7.21D-05. 10 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 4.96D-11 9.97D-07. 1 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 8.20D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.704 3.917 195.316 1.513 2.450 95.825 716.549 34.081 391.427 10.021 7.873 157.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2604.400S 2017-07-31T12:57:31.000+02:00 -18.79821 -18.76187 -18.76046 -14.17465 -14.04031 -9.97324 -9.96740 -9.96333 -9.94825 -9.94683 -9.93952 -9.93170 -9.91819 -9.91525 -9.91174 -9.90879 -9.90244 -9.88616 -1.06753 -0.97445 -0.91050 -0.88809 -0.79638 -0.75097 -0.71861 -0.70379 -0.68733 -0.68352 -0.63833 -0.61364 -0.58518 -0.56234 -0.54956 -0.53314 -0.51644 -0.49363 -0.46918 -0.46511 -0.44961 -0.43788 -0.43288 -0.43266 -0.40368 -0.40143 -0.39700 -0.38710 -0.38239 -0.37767 -0.37106 -0.36246 -0.35635 -0.35208 -0.34985 -0.33038 -0.32771 -0.32598 -0.32189 -0.31624 -0.30646 -0.28993 -0.27701 -0.26416 -0.23153 -0.22363 -0.21227 -0.20107 -0.17315 -0.10235 -0.03339 -0.01577 0.03964 0.06190 0.07122 0.07614 0.07777 0.08483 0.09276 0.09877 0.10584 0.10764 0.11402 0.11944 0.13128 0.13448 0.14226 0.15171 0.15238 0.15721 0.16222 0.16675 0.17029 0.17541 0.17752 0.17899 0.18696 0.19152 0.19475 0.20085 0.20840 0.21853 0.22736 0.22966 0.24260 0.25266 0.25422 0.25723 0.26061 0.26550 0.27317 0.28110 0.28605 0.29224 0.30483 0.31434 0.31767 0.32810 0.33179 0.34265 0.34457 0.34835 0.35314 0.36614 0.37471 0.38512 0.39501 0.39725 0.40101 0.40519 0.41042 0.42070 0.43067 0.44013 0.45035 0.46204 0.47710 0.48775 0.50427 0.50800 0.52349 0.54073 0.56351 0.57818 0.58436 0.58587 0.60076 0.61259 0.63629 0.64551 0.65545 0.70485 0.71930 0.72985 0.74810 0.76857 0.77394 0.82722 0.83783 0.84020 0.86171 0.87452 0.88791 0.89631 0.90135 0.91357 0.94704 0.95478 0.96038 0.98893 1.00307 1.01981 1.03153 1.05755 1.06464 1.06769 1.07370 1.08984 1.10259 1.10350 1.11615 1.12349 1.14073 1.15875 1.16762 1.19010 1.19580 1.24485 1.25688 1.28372 1.31756 1.34102 1.36298 1.37454 1.41234 1.45437 1.58118 1.61467 1.76822 1.82906 22.27675 22.49628 22.50150 22.55380 22.56331 22.60605 22.61955 22.62858 22.64315 22.64988 22.68189 22.72982 22.79854 31.38439 31.55080 41.49150 41.56062 41.59957 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 O 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 -0.291433 -0.253736 -0.237465 -0.179892 0.008738 -0.387266 -0.333358 -0.461517 -0.457625 0.294757 0.238007 -0.562008 0.439923 -0.558972 0.230918 -0.793681 -0.235747 -0.689362 0.222298 0.242753 0.230233 0.246718 0.226997 0.232735 0.223313 0.233116 0.252975 0.303455 0.252196 0.251872 0.205798 0.216731 0.218765 0.217296 0.227537 0.224930 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 O O O N N C C C C C C C C C C C C C -0.291433 -0.253736 -0.237465 -0.179892 0.008738 0.077785 0.143592 -0.001785 -0.001197 0.294757 0.238007 -0.309033 0.439923 -0.255516 0.230918 -0.083815 0.199749 -0.019598 0.00000 -3.65035329e+00 -2.27079481e-01 -4.34156197e-02 2.90703981e+02 3.91667171e+00 1.95315763e+02 1.51349138e+00 2.45012137e+00 9.58253263e+01 -11.0136 -0.0006 -0.0004 0.0007 5.3607 9.8236 32.7792 47.5805 61.4614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7517 47.5615 61.3092 69.8468 96.7213 112.6443 116.9570 139.4425 167.0359 198.4415 215.8700 244.1316 248.5526 254.1118 267.5001 272.2404 301.6799 323.8054 336.8365 381.7563 432.3523 466.8597 498.6934 533.9471 571.1774 595.5271 620.6999 661.6125 695.8200 717.4338 725.1204 739.7358 792.9305 827.2867 840.9542 858.3797 867.9985 875.3652 895.3878 923.4506 924.5911 934.1680 984.0958 1013.7909 1036.2915 1040.7301 1052.1884 1072.9692 1113.3671 1115.4141 1131.1858 1136.5774 1162.7486 1170.9105 1185.1151 1197.1087 1214.5486 1229.4374 1243.6332 1264.9261 1288.6100 1300.9928 1308.5633 1315.4370 1332.6421 1342.3455 1355.2901 1368.9710 1396.6684 1403.1339 1408.4211 1432.1403 1450.1055 1463.2447 1468.1135 1471.7129 1476.9653 1477.9776 1485.0790 1489.6657 1492.2609 1525.7686 1560.2149 1612.5216 2942.3139 2961.7330 2992.2337 2995.6496 3003.2838 3008.8678 3009.8838 3020.6060 3025.2090 3079.4114 3080.9398 3087.9483 3089.9575 3093.6307 3098.6284 3102.4790 3166.7970 3187.3466 4.0250 8.3256 3.4648 3.2808 3.2565 3.4396 1.6714 4.3465 4.5041 2.8728 1.0964 1.2477 2.9176 2.2958 4.4452 3.7277 4.7824 3.8614 3.3756 5.7034 6.5168 3.4545 6.4127 5.8019 1.9126 5.2950 4.2744 5.6080 9.2300 3.4720 3.3345 6.2593 3.6165 1.1191 1.6001 1.7589 1.8419 3.1215 1.3766 2.6864 1.4957 3.2615 1.7572 1.6023 2.4019 1.5330 3.0957 1.9675 1.9342 1.8051 3.3086 1.4438 1.6434 1.5245 3.1778 4.9438 3.5377 1.2995 1.2756 1.1367 1.3528 2.6458 1.6639 1.2677 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