Gaussian 09 GINC-KIMIK2027 CBGUSER 000024744 EM64L-G09RevD.01 28-Apr-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 284.1821999999998 0 1 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25870.inp" -scrdir="/scratch/" chk=000024744.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 000024744 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.3987 1.397 1.2258 1.3694 1.4324 1.225 1.3953 1.3932 1.0172 1.3951 1.3928 1.0173 1.395 1.3951 1.395 1.3949 1.4915 1.0878 1.3948 1.3949 1.3765 1.3764 1.3948 1.0812 1.3947 1.0868 1.0807 1.0862 1.0954 1.0945 1.0954 1.3948 1.0872 1.3949 1.0854 1.086 1.094 1.0933 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 113.8984 116.0402 128.5844 115.8536 115.562 128.6062 115.8339 115.5599 120.0447 119.9612 119.9941 120.0014 119.9997 119.9989 119.9934 120.1083 119.8982 119.9917 120.0086 119.9996 118.6542 118.6312 122.7145 120.0053 124.2128 115.7819 120.0072 120.7084 119.2843 118.6361 124.1291 117.2348 119.9985 120.0668 119.9347 111.0668 110.0688 111.2464 108.7489 106.978 108.6299 120.0083 120.7795 119.2123 118.6498 121.3272 120.023 119.9918 120.0097 119.9985 123.9346 108.9791 127.0862 123.5524 109.3061 127.1415 110.2293 108.0798 110.2212 108.7297 110.7777 108.7338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 34 -89.9947 90.008 0.022 -179.9979 0.0065 179.961 -61.3022 179.9934 61.2886 179.9879 0.0075 -0.0257 179.9939 179.9939 -0.0268 0.0075 179.9868 -0.0838 -179.996 179.9274 0.0152 -179.9994 -0.0471 -0.0106 179.9417 -179.9973 0.1208 -0.017 -179.8989 -179.9945 -0.0285 0.0251 179.9912 0.0068 179.889 -179.9677 -0.0855 -0.0047 -179.8738 179.9697 0.1007 -32.9653 87.5279 -152.0112 147.0602 -92.4466 28.0144 -179.9115 0.1512 0.0007 -179.9366 179.9197 -0.0683 0.0075 -179.9805 179.9889 -0.0694 -0.0139 179.9278 -179.9846 0.0352 0.0183 -179.9619 -0.0231 179.9537 -179.9919 -0.0151 0.0129 -179.964 179.8838 -0.093 -0.0031 179.9991 179.9851 -0.0126 -0.0094 179.9884 179.9711 -0.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 228 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= 13530 NPrTT= 69888 LenC2= 10642 LenP2D= 33252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00749 0.01248 0.01281 0.01570 0.01642 0.01749 0.01762 0.01769 0.01791 0.01803 0.02039 0.02055 0.02089 0.02130 0.02142 0.02149 0.02156 0.02157 0.02157 0.02158 0.02162 0.02164 0.02188 0.02195 0.02266 0.02315 0.02458 0.02757 0.06553 0.07094 0.07289 0.07450 0.09842 0.10738 0.12824 0.14063 0.15781 0.15926 0.15975 0.15996 0.16000 0.16001 0.16002 0.16005 0.16018 0.16028 0.16072 0.16088 0.16149 0.16239 0.19453 0.21976 0.22162 0.22381 0.22902 0.23332 0.23405 0.23576 0.23985 0.24243 0.24860 0.24956 0.25083 0.25664 0.25876 0.32724 0.33560 0.34158 0.34204 0.34242 0.34345 0.34360 0.34437 0.34972 0.35118 0.35175 0.35189 0.35243 0.35270 0.35793 0.36011 0.36354 0.38245 0.42045 0.42160 0.42486 0.43259 0.43694 0.44316 0.44725 0.44791 0.45292 0.46034 0.46379 0.46482 0.46486 0.46588 0.47134 0.47661 0.48237 0.49205 0.51111 0.61510 0.73035 0.87592 0.92367 1.21251 RFO step: Lambda=-4.90247276D-07. 1 2 3 0.00119111 0.00000102 0.00000000 0.00000260 0.00000253 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.69128 2.69064 2.36640 2.66476 2.79106 2.37309 2.69026 2.61105 1.93228 2.68499 2.61613 1.93157 2.68348 2.68021 2.67058 2.68226 2.87118 2.07633 2.67240 2.68667 2.66653 2.67152 2.66645 2.06244 2.66792 2.07158 2.06206 2.07081 2.08675 2.09263 2.08661 2.65894 2.07233 2.67181 2.05865 2.06959 2.08461 2.07707 2.08468 2.17687 2.00189 2.23204 2.04901 2.00213 2.23075 2.04678 2.00565 2.04100 2.14717 2.09501 2.06802 2.10520 2.10980 2.11546 2.08647 2.08125 2.13845 2.05100 2.09373 1.95898 2.18707 2.13713 2.07015 2.09517 2.11786 2.09873 2.08739 2.09707 2.07444 2.10948 2.09927 2.11897 2.07537 2.08884 1.95009 1.93705 1.94281 1.87340 1.88531 1.87173 2.08733 2.09701 2.09884 2.04958 2.11112 2.12248 2.12416 2.08343 2.07560 2.20551 1.84172 2.23595 2.16674 1.87862 2.23782 1.92782 1.82789 1.92784 1.93721 1.90530 1.93711 -3.13491 0.00688 -0.00159 3.14026 0.00137 -3.14010 -1.05161 -3.13845 1.05801 3.13740 -0.00030 -0.00391 3.14157 3.14150 0.00016 -0.00037 3.14148 -0.00416 3.13766 3.13873 -0.00264 -3.13928 0.00244 0.00104 -3.14042 -3.14139 0.00009 -0.00356 3.13791 3.13739 -0.00063 -0.00020 -3.13822 0.00695 -3.13452 -3.11583 0.02588 -0.00669 3.13427 3.11604 -0.02619 -0.48440 1.60593 -2.59387 2.67646 -1.51639 0.56699 -3.14124 0.00010 0.00013 3.14147 3.14122 -0.00023 -0.00015 3.14158 -3.14152 0.00033 -0.00012 -3.14146 3.14150 -0.00008 0.00013 -3.14145 0.00040 -3.13689 3.13837 0.00108 0.00311 3.14036 -3.13784 -0.00059 0.00016 -3.14122 -3.14156 0.00023 -0.00015 3.14124 3.14143 -0.00037 -0.00019 -0.00004 -0.00019 0.00003 0.00006 -0.00009 -0.00002 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00007 0.00006 -0.00006 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00030 0.00008 -0.00007 0.00002 0.00004 0.00007 -0.00004 -0.00002 0.00008 -0.00010 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00014 -0.00013 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 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 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00006 -0.00001 0.00000 0.00005 -0.00003 0.00000 -0.00004 0.00001 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0.00002 0.00001 0.00008 0.00007 0.00008 0.00000 0.00001 -0.00001 -0.00008 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00023 -0.00021 -0.00026 -0.00023 -0.00021 -0.00009 -0.00004 0.00001 0.00005 0.00011 0.00015 0.00002 0.00005 0.00034 0.00029 -0.00005 -0.00010 -0.00041 -0.00059 0.00007 -0.00011 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00005 -0.00004 0.00002 -0.00004 -0.00009 0.00014 0.00009 -0.00021 0.00022 -0.00025 -0.00003 0.00006 -0.00009 0.00000 -0.00012 0.00001 -0.00003 -0.00004 0.00002 0.00005 -0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00011 0.00009 0.00011 -0.00001 0.00001 0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 0.00007 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00011 0.00033 -0.00007 0.00004 0.00003 0.00023 -0.00018 -0.00005 0.00016 -0.00020 0.00004 -0.00003 0.00008 -0.00005 -0.00002 -0.00002 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00017 -0.00013 0.00000 0.00009 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0.00092 0.00065 0.00072 0.00004 -0.00008 0.00024 0.00011 -0.00010 -0.00021 -0.00001 -0.00011 0.00009 0.00008 -0.00002 -0.00003 -0.00002 0.00009 0.00010 0.00021 0.00007 0.00003 -0.00005 -0.00009 0.00210 0.00217 0.00210 0.00222 0.00228 0.00222 -0.00002 0.00014 -0.00009 0.00007 0.00012 -0.00009 0.00018 -0.00002 0.00041 0.00025 -0.00018 -0.00034 -0.00032 -0.00075 0.00035 -0.00008 0.00007 -0.00002 0.00008 -0.00001 -0.00010 -0.00001 -0.00006 0.00003 0.00000 -0.00032 0.00020 -0.00012 -0.00025 0.00006 0.00018 0.00049 2.69112 2.69091 2.36614 2.66474 2.79117 2.37297 2.69026 2.61089 1.93229 2.68498 2.61605 1.93159 2.68351 2.68017 2.67059 2.68225 2.87119 2.07627 2.67233 2.68669 2.66658 2.67150 2.66645 2.06244 2.66797 2.07156 2.06205 2.07078 2.08669 2.09259 2.08657 2.65893 2.07229 2.67184 2.05864 2.06958 2.08456 2.07703 2.08463 2.17676 2.00224 2.23198 2.04903 2.00218 2.23105 2.04656 2.00558 2.04124 2.14690 2.09504 2.06800 2.10531 2.10972 2.11543 2.08646 2.08129 2.13842 2.05104 2.09372 1.95890 2.18733 2.13695 2.07017 2.09533 2.11767 2.09879 2.08738 2.09701 2.07457 2.10950 2.09911 2.11891 2.07543 2.08884 1.95017 1.93698 1.94291 1.87344 1.88521 1.87167 2.08728 2.09707 2.09883 2.04968 2.11112 2.12239 2.12416 2.08352 2.07550 2.20568 1.84139 2.23611 2.16688 1.87858 2.23772 1.92791 1.82797 1.92792 1.93711 1.90525 1.93700 -3.13461 0.00779 -0.00223 3.13954 0.00141 -3.14018 -1.05140 -3.13822 1.05827 3.13593 -0.00188 -0.00494 3.14044 -3.14136 0.00042 -0.00047 3.14130 -0.00331 3.13857 3.13938 -0.00192 -3.13924 0.00236 0.00127 -3.14031 -3.14149 -0.00013 -0.00356 3.13780 3.13747 -0.00055 -0.00022 -3.13824 0.00693 -3.13443 -3.11573 0.02609 -0.00662 3.13430 3.11599 -0.02628 -0.48230 1.60810 -2.59176 2.67868 -1.51411 0.56921 -3.14126 0.00024 0.00004 3.14154 3.14134 -0.00032 0.00003 3.14155 -3.14111 0.00058 -0.00030 3.14139 3.14118 -0.00083 0.00047 -3.14153 0.00047 -3.13690 3.13845 0.00107 0.00301 3.14036 -3.13790 -0.00056 0.00016 -3.14154 -3.14136 0.00012 -0.00040 3.14130 -3.14158 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000041 0.005883 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.789423e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.4242 1.4238 1.2522 1.4101 1.477 1.2558 1.4236 1.3817 1.0225 1.4208 1.3844 1.0221 1.42 1.4183 1.4132 1.4194 1.5194 1.0987 1.4142 1.4217 1.4111 1.4137 1.411 1.0914 1.4118 1.0962 1.0912 1.0958 1.1043 1.1074 1.1042 1.4071 1.0966 1.4139 1.0894 1.0952 1.1031 1.0991 1.1032 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 124.7256 114.6997 127.8866 117.3999 114.7136 127.8128 117.2721 114.915 116.9407 123.0239 120.0351 118.4889 120.6193 120.8829 121.2072 119.5462 119.2466 122.5241 117.5138 119.9621 112.2415 125.31 122.4485 118.611 120.0443 121.3444 120.2485 119.5984 120.1531 118.8565 120.8643 120.2792 121.4082 118.9098 119.6816 111.7318 110.9845 111.315 107.3377 108.0203 107.2423 119.5954 120.1498 120.2548 117.4325 120.9581 121.6094 121.7052 119.3719 118.9229 126.3663 105.523 128.1108 124.1452 107.6372 128.2176 110.4559 104.7301 110.4573 110.9939 109.1656 110.988 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 -179.6172 0.3942 -0.0911 179.9235 0.0784 -179.9144 -60.2528 -179.8198 60.6194 179.7598 -0.0174 -0.224 179.9988 -180.0056 0.0093 -0.0214 179.9935 -0.2383 179.7745 179.8362 -0.1511 -179.8676 0.14 0.0594 -179.933 -179.9881 0.005 -0.2039 179.7892 179.7591 -0.036 -0.0115 -179.8066 0.3983 -179.5948 -178.5238 1.4831 -0.3832 179.5804 178.5359 -1.5005 -27.7538 92.0131 -148.6176 153.3501 -86.883 32.4863 -179.9796 0.0058 0.0074 179.9928 179.9789 -0.0134 -0.0087 179.999 -179.9957 0.0188 -0.0068 180.0077 179.9946 -0.0045 0.0072 -179.9919 0.023 -179.7303 179.8153 0.0621 0.1781 179.9295 -179.7852 -0.0338 0.0094 -179.9789 -179.9983 0.0134 -0.0085 179.9799 -180.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316499 0.000000 6.567274 6.903456 0.000000 4.736825 5.231766 2.286999 0.000000 2.271265 2.345916 8.159298 6.101415 0.000000 4.803040 5.263382 2.253039 2.345381 6.666825 0.000000 3.633524 3.004696 9.143489 7.071478 1.395267 7.775679 0.000000 5.960358 5.344880 11.296272 9.151148 3.691319 10.100012 2.416070 0.000000 4.652686 4.383092 10.234888 8.070712 2.416956 8.953804 1.394965 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6.826151 11.745501 13.375032 5.415338 13.050670 13.047065 6.041743 7.695740 7.325505 8.883738 2.431144 0.000000 4.538936 4.915420 10.051240 7.739215 2.625607 8.849839 2.182325 2.172938 1.098746 7.973307 5.960353 3.450639 3.430551 6.559848 3.903508 2.746279 8.737685 6.927863 8.269318 4.005002 8.707577 10.368007 0.000000 4.190565 2.252332 10.797709 8.928289 2.751873 8.879711 2.180080 3.953619 3.447472 7.558031 5.132267 1.091397 3.454768 6.435181 2.187301 5.472739 7.590397 5.154239 6.509559 2.766768 9.400883 11.648840 4.350941 0.000000 7.545161 6.410421 13.921079 11.722586 5.344114 12.357894 3.922420 2.180241 3.429570 11.210811 8.838473 3.451068 1.096231 9.886454 2.179388 2.763213 11.560458 9.249596 10.656072 6.328287 12.522274 14.441494 4.338496 4.357116 0.000000 2.528421 4.835436 4.167955 2.242643 4.468645 2.750326 5.883394 7.948550 6.535938 2.184919 2.175900 6.858372 8.685134 1.091193 8.203431 8.850592 3.450478 3.457860 3.914007 3.950081 2.758892 4.933691 6.108429 6.715757 9.776426 0.000000 6.533031 4.760969 13.155324 11.162227 4.655164 11.319760 3.423950 3.445353 3.900593 10.028477 7.596192 2.164907 2.173981 8.848904 1.095824 4.728898 10.098853 7.661161 9.006293 5.134444 11.747699 13.908334 4.999321 2.508653 2.505087 9.010920 0.000000 2.234613 3.214203 8.082563 5.877957 1.022518 6.662782 2.100490 3.973946 2.562707 5.697914 3.650786 3.392786 4.771071 4.291484 4.533337 4.968460 6.424396 4.687167 5.990337 2.033721 6.691918 8.608281 2.313448 3.761132 5.847897 3.975653 5.504393 0.000000 5.319047 6.357478 4.607770 4.939270 7.506956 2.647326 8.826713 11.241560 9.915075 2.188620 3.901851 9.245089 11.563120 3.449614 10.646437 12.436254 1.096629 3.453591 2.176529 6.322193 4.029989 6.074418 9.828245 8.607404 12.633431 4.360123 11.114687 7.515540 0.000000 2.806546 2.217584 7.571828 6.408048 4.173304 5.361567 5.156566 7.614140 6.489196 3.941802 2.183992 5.172397 7.612619 3.460482 6.515647 9.009255 3.454973 1.089391 2.190971 2.791862 6.336347 8.766678 6.796424 4.372362 8.623453 4.352742 6.847512 4.706689 4.358290 0.000000 6.998294 7.109303 12.283556 9.937899 4.989849 11.234056 4.112068 2.184095 2.708372 10.412465 8.418812 4.902596 3.439211 8.999792 4.613414 1.104258 11.195773 9.346170 10.705024 6.358962 10.986590 12.448780 2.486968 5.973420 3.769740 8.486652 5.567197 4.783178 12.285383 9.132422 0.000000 7.527965 7.340148 13.080013 10.755039 5.426538 11.926971 4.365280 2.177104 3.095709 11.032261 8.937369 4.876107 3.067441 9.629170 4.332079 1.107371 11.724308 9.753250 11.134999 6.738540 11.760256 13.308158 3.211794 5.945914 3.166019 9.198998 5.160120 5.390938 12.816155 9.437551 1.781703 0.000000 7.994223 7.582661 13.749276 11.429780 5.812974 12.522235 4.610260 2.178837 3.412557 11.574406 9.401653 4.900436 2.728873 10.173243 4.116044 1.104188 12.203263 10.139094 11.540535 7.092102 12.410181 14.019100 3.727503 5.973814 2.535550 9.796917 4.823612 5.892587 13.298833 9.746305 1.786900 1.780556 0.000000 4.673903 4.731605 6.803768 6.455439 6.511003 4.594550 7.616864 10.084408 8.900304 3.435420 3.410560 7.686684 10.126428 3.918077 9.021961 11.441825 2.165833 2.167064 1.095177 5.152239 5.898418 8.207483 9.085660 6.861813 11.137645 5.009184 9.303662 6.854213 2.496754 2.514694 11.488266 11.852114 12.209042 0.000000 5.721659 7.453638 2.280669 3.221793 7.929508 1.022145 9.344577 11.582922 10.182587 2.096303 4.528545 10.072972 12.169172 3.381396 11.477595 12.573005 2.570256 4.800768 3.972652 7.026424 2.038035 3.755989 9.842603 9.653050 13.264682 3.759479 12.124654 7.630409 2.339883 5.872536 12.237837 12.915085 13.501659 4.662172 0.000000 7.389976 9.689506 2.130053 2.728837 9.105999 3.975159 10.446340 12.134417 10.764924 5.166431 6.875244 11.576153 13.112779 5.490358 12.850528 12.678727 6.360067 7.832134 7.577341 8.793838 2.721492 1.103126 10.039714 11.537489 14.166161 4.900311 13.736542 8.379507 6.490724 8.878279 12.085321 12.856074 13.684511 8.500452 4.252534 0.000000 8.473974 10.689649 2.053063 3.816347 10.351215 4.308262 11.731693 13.535918 12.146031 5.693437 7.754286 12.794487 14.459595 6.346753 14.112047 14.145934 6.674791 8.525433 8.020583 9.897783 3.316193 1.099136 11.466718 12.664506 15.528956 5.953533 14.954300 9.690159 6.542994 9.609211 13.543665 14.402813 15.117382 8.826640 4.207957 1.814877 0.000000 7.394509 9.691600 2.130100 2.734757 9.109767 3.975916 10.449467 12.136757 10.767765 5.168787 6.879191 11.578288 13.113749 5.493817 12.851646 12.685567 6.362248 7.835835 7.580248 8.797048 2.724237 1.103163 10.042749 11.539273 14.166036 4.903899 13.736548 8.384313 6.492053 8.882285 12.024444 13.007512 13.619890 8.503120 4.251088 1.798024 1.814844 0.000000 0.5684912 0.0912310 0.0786944 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= 235 235 235 235 235 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 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= 13530 NPrTT= 69888 LenC2= 10260 LenP2D= 32037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.93304613433 -1027.77681802685 0.156228107478 -1028.25176799401 -0.474949967163 -1028.32833106536 -0.076563071349 -1028.42048965413 -0.092158588763 -1028.42715341718 -0.006663763055 -1028.42804968559 -0.000896268408 -1028.42812543259 -0.000075746999 -1028.42815715073 -0.000031718138 -1028.42824190633 -0.000084755603 -1028.42824171683 0.000000189499 -1028.42824229347 -0.000000576643 -1028.42824236278 -0.000000069308 -1028.42824238932 -0.000000026538 -1028.42824239134 -0.000000002022 -1028.42824239141 -0.000000000073 -1028.42824239143 -0.000000000011 -1028.42824239 17 1.024971704149e+03 -5.685911158914e+03 1.990652549987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14179418e-01 -8.79574421e-02 -4.36445062e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012139203 0.002857707 -0.019986503 0.008378005 0.000464266 0.035676018 0.026097808 -0.016356267 0.012823413 -0.036519438 0.022459622 -0.018205596 0.019426614 -0.008108222 -0.017253332 0.020088151 0.007667776 0.005246470 0.010693538 -0.002972096 0.012050118 -0.005933240 0.003845498 -0.006123621 0.000970120 -0.001295090 -0.008104003 -0.003169400 0.015856254 -0.004868002 0.001707189 -0.002980788 -0.001840811 -0.001737492 0.003081784 0.026612285 -0.007237558 0.003139867 0.011602769 -0.009451462 0.010596156 -0.007220164 -0.002576595 0.000158045 0.001343110 -0.004984240 0.004569096 -0.005414215 0.010927264 -0.011034302 0.006161203 -0.004554836 -0.025662768 0.002279857 0.003130880 -0.005466711 0.001462628 -0.029262183 0.007992271 -0.019028947 0.008977842 -0.030187333 0.009831977 0.003171663 0.017960814 -0.002552835 0.000166084 -0.000241755 -0.007044799 0.010216110 -0.003361497 -0.003606331 -0.006481204 0.002569845 0.000273194 0.004389539 0.008711828 0.000293207 0.000772418 0.000502783 0.006199781 0.003784354 -0.001451992 -0.005092714 0.006417426 -0.000194489 0.002502178 -0.005775607 -0.002417344 -0.000987164 -0.000081898 0.000125495 -0.006769675 -0.006588135 -0.004598561 -0.003317469 -0.004958105 0.002034249 0.002504363 0.001402072 -0.005312548 0.001656049 0.005285623 0.002124706 0.001618643 -0.003994914 0.003622589 -0.005515497 0.005431267 -0.003509020 0.002715225 -0.005988459 0.004810133 0.000079190 0.036519438 0.010674603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.43981452440 -1028.44983898222 -0.010024457823 -1028.44986174992 -0.000022767695 -1028.44986521470 -0.000003464786 -1028.44987919240 -0.000013977700 -1028.44994466108 -0.000065468676 -1028.44994485306 -0.000000191977 -1028.44994492394 -0.000000070883 -1028.44994516092 -0.000000236983 -1028.44994517997 -0.000000019046 -1028.44994518057 -0.000000000598 -1028.44994518064 -0.000000000077 -1028.44994518061 0.000000000037 -1028.44994518 13 1.023569973692e+03 -5.586813110704e+03 1.941847300134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13229 0.85942 0.94162 0.89336 0.97203 1.21771 1.25829 0.17448 0.42555 0.47089 1.13251 0.85919 0.97379 0.85580 1.28620 1.03955 1.06168 0.42531 0.25235 0.36980 1.13238 0.85935 0.94856 0.88784 1.07831 1.09359 1.24940 0.30126 0.30958 0.45194 1.13252 0.85919 0.97400 0.85501 1.13289 1.16331 1.08790 0.31838 0.35332 0.39375 1.15908 0.83117 0.82144 0.74068 0.97125 1.02173 1.14363 0.12933 0.22763 0.41755 1.15907 0.83120 0.82014 0.73686 0.99126 1.00311 1.14546 0.18411 0.18190 0.41034 1.17440 0.81409 0.76701 0.29081 0.79943 0.93360 0.83733 -0.09363 -0.14544 0.12229 1.17443 0.81405 0.76018 0.37427 0.90954 0.87894 0.77991 -0.22630 -0.10020 0.14097 1.17432 0.81403 0.74310 0.57774 0.92055 0.89036 0.82453 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-0.000011995 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000024744 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27130.inp" -scrdir="/scratch/" chk=000024744-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 000024744 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000275 0.000059 0.159863 0.028101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.841460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.9459091910 252 592 252 79 79 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 0 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389521 0.000000 6.626372 8.750131 0.000000 4.757764 7.077452 2.356559 0.000000 2.233696 2.369178 8.635484 6.540101 0.000000 4.839131 6.730067 2.255660 2.375839 7.014117 0.000000 3.630578 3.031980 10.046488 7.915634 1.423625 8.435741 0.000000 5.959240 5.449042 12.023418 9.760126 3.736898 10.628370 2.468451 0.000000 4.604876 4.424971 10.613424 8.359584 2.423850 9.222302 1.420036 1.413208 0.000000 3.669862 5.368628 3.644158 3.035423 5.898461 1.420835 7.300323 9.598026 8.214755 0.000000 1.424164 2.982018 5.782913 4.308419 3.611709 3.754744 4.963904 7.348603 6.013458 2.432514 0.000000 4.408595 2.960627 11.013566 8.998560 2.497823 9.232048 1.418307 2.862240 2.458511 7.983422 5.559040 0.000000 6.450503 5.395056 12.834456 10.648905 4.247970 11.261698 2.826217 1.419392 2.434217 10.117440 7.751608 2.461801 0.000000 2.353861 4.357642 4.392665 2.947815 4.548267 2.485817 5.964878 8.214891 6.822737 1.414174 1.411069 6.749083 8.790524 0.000000 5.793132 4.325971 12.368896 10.302022 3.761964 10.627050 2.432949 2.454954 2.804777 9.390320 6.968475 1.411026 1.411804 8.141864 0.000000 7.117381 6.887248 12.784949 10.459707 4.969337 11.586521 3.860409 1.519361 2.548108 10.666284 8.536156 4.381383 2.556755 9.258297 3.852000 0.000000 4.222939 5.338260 4.642486 4.432775 6.411556 2.430315 7.737558 10.146973 8.818533 1.421724 2.805230 8.190012 10.485898 2.455494 9.596006 11.339900 0.000000 2.520765 2.906454 6.485203 5.402685 4.379151 4.272190 5.562501 8.026160 6.790809 2.852450 1.413709 5.825479 8.199001 2.475948 7.215693 9.338517 2.463703 0.000000 3.766178 4.280791 5.972890 5.419563 5.762894 3.722618 6.973009 9.433995 8.182884 2.444794 2.416460 7.223237 9.609575 2.822904 8.604619 10.730602 1.407053 1.413862 0.000000 1.423823 1.252247 8.042107 6.170998 1.381711 6.191605 2.520268 4.976251 3.748711 4.938473 2.523038 3.046694 5.248216 3.715009 4.451943 6.293348 5.239853 3.052419 4.457856 0.000000 5.222086 7.382168 1.410131 1.255787 7.227318 1.384396 8.640216 10.646105 9.233991 2.519364 4.438112 9.604168 11.433796 3.031533 10.958779 11.449764 3.756044 5.264605 4.955604 6.640784 0.000000 7.461803 9.721578 1.476963 2.748860 9.288740 3.615021 10.660050 12.440578 11.052887 4.921540 6.826151 11.745501 13.375032 5.415338 13.050670 13.047065 6.041744 7.695740 7.325505 8.883738 2.431145 0.000000 4.538937 4.915420 10.051240 7.739215 2.625607 8.849839 2.182326 2.172938 1.098746 7.973307 5.960353 3.450639 3.430552 6.559848 3.903508 2.746278 8.737685 6.927864 8.269318 4.005002 8.707576 10.368007 0.000000 4.190565 2.252332 10.797709 8.928289 2.751873 8.879711 2.180080 3.953619 3.447472 7.558031 5.132267 1.091397 3.454768 6.435181 2.187301 5.472739 7.590397 5.154239 6.509559 2.766768 9.400882 11.648841 4.350941 0.000000 7.545161 6.410421 13.921078 11.722586 5.344114 12.357893 3.922420 2.180241 3.429570 11.210810 8.838473 3.451068 1.096231 9.886454 2.179388 2.763214 11.560457 9.249596 10.656071 6.328287 12.522273 14.441494 4.338496 4.357115 0.000000 2.528421 4.835436 4.167954 2.242643 4.468645 2.750326 5.883394 7.948550 6.535938 2.184919 2.175901 6.858372 8.685134 1.091192 8.203431 8.850592 3.450478 3.457860 3.914006 3.950081 2.758891 4.933691 6.108429 6.715757 9.776426 0.000000 6.533031 4.760970 13.155324 11.162227 4.655164 11.319760 3.423950 3.445353 3.900593 10.028477 7.596193 2.164908 2.173981 8.848904 1.095824 4.728898 10.098853 7.661162 9.006294 5.134444 11.747699 13.908335 4.999321 2.508654 2.505086 9.010921 0.000000 2.234613 3.214203 8.082563 5.877957 1.022518 6.662782 2.100490 3.973946 2.562707 5.697914 3.650786 3.392786 4.771071 4.291483 4.533336 4.968460 6.424395 4.687167 5.990336 2.033721 6.691917 8.608281 2.313448 3.761132 5.847896 3.975654 5.504393 0.000000 5.319047 6.357478 4.607770 4.939270 7.506956 2.647325 8.826713 11.241559 9.915075 2.188619 3.901850 9.245089 11.563119 3.449614 10.646437 12.436253 1.096629 3.453591 2.176529 6.322193 4.029988 6.074418 9.828245 8.607404 12.633430 4.360123 11.114687 7.515540 0.000000 2.806546 2.217583 7.571829 6.408048 4.173304 5.361567 5.156566 7.614140 6.489196 3.941802 2.183992 5.172397 7.612619 3.460482 6.515647 9.009255 3.454973 1.089392 2.190970 2.791861 6.336347 8.766679 6.796424 4.372361 8.623453 4.352742 6.847513 4.706689 4.358290 0.000000 6.998294 7.109303 12.283556 9.937899 4.989849 11.234056 4.112068 2.184095 2.708371 10.412465 8.418812 4.902596 3.439210 8.999792 4.613414 1.104257 11.195773 9.346170 10.705024 6.358963 10.986590 12.448780 2.486967 5.973420 3.769739 8.486653 5.567196 4.783178 12.285383 9.132423 0.000000 7.527965 7.340148 13.080013 10.755038 5.426538 11.926970 4.365280 2.177104 3.095709 11.032260 8.937370 4.876108 3.067442 9.629169 4.332079 1.107371 11.724308 9.753250 11.134998 6.738540 11.760255 13.308158 3.211794 5.945914 3.166020 9.198998 5.160120 5.390938 12.816154 9.437551 1.781702 0.000000 7.994224 7.582662 13.749276 11.429780 5.812974 12.522235 4.610260 2.178837 3.412558 11.574406 9.401654 4.900437 2.728873 10.173243 4.116044 1.104189 12.203264 10.139095 11.540535 7.092103 12.410181 14.019100 3.727503 5.973815 2.535551 9.796918 4.823612 5.892588 13.298833 9.746305 1.786900 1.780556 0.000000 4.673902 4.731604 6.803768 6.455439 6.511003 4.594549 7.616864 10.084408 8.900304 3.435419 3.410559 7.686683 10.126428 3.918077 9.021961 11.441825 2.165832 2.167064 1.095177 5.152239 5.898417 8.207482 9.085660 6.861814 11.137645 5.009183 9.303663 6.854213 2.496754 2.514694 11.488266 11.852113 12.209042 0.000000 5.721659 7.453638 2.280668 3.221793 7.929508 1.022145 9.344577 11.582923 10.182587 2.096304 4.528545 10.072972 12.169173 3.381397 11.477595 12.573005 2.570257 4.800768 3.972653 7.026424 2.038034 3.755988 9.842603 9.653050 13.264682 3.759479 12.124655 7.630410 2.339883 5.872536 12.237838 12.915085 13.501659 4.662172 0.000000 7.389976 9.689505 2.130053 2.728836 9.105999 3.975159 10.446340 12.134417 10.764923 5.166431 6.875244 11.576152 13.112778 5.490357 12.850527 12.678726 6.360068 7.832133 7.577341 8.793838 2.721492 1.103126 10.039714 11.537489 14.166160 4.900311 13.736542 8.379507 6.490724 8.878279 12.085321 12.856073 13.684510 8.500452 4.252533 0.000000 8.473974 10.689649 2.053063 3.816347 10.351216 4.308262 11.731693 13.535918 12.146031 5.693438 7.754286 12.794486 14.459595 6.346753 14.112047 14.145934 6.674791 8.525433 8.020583 9.897783 3.316194 1.099136 11.466718 12.664507 15.528956 5.953533 14.954300 9.690159 6.542994 9.609211 13.543665 14.402813 15.117382 8.826639 4.207957 1.814877 0.000000 7.394508 9.691600 2.130099 2.734756 9.109766 3.975915 10.449467 12.136757 10.767765 5.168786 6.879191 11.578287 13.113748 5.493816 12.851646 12.685566 6.362248 7.835834 7.580248 8.797047 2.724237 1.103164 10.042748 11.539273 14.166035 4.903899 13.736548 8.384313 6.492052 8.882285 12.024444 13.007512 13.619890 8.503119 4.251087 1.798023 1.814844 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:16,22,15,19,13,12,17,18,9,14,8,7,10,11,21,20,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OO1OO1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s6;s1;s7;s8;s10s11;s12s13;s8;s10;s11;s17s18;s1s2s5;s3s4s6;s3;s9;s12;s13;s14;s15;s5;s17;s18;s16;s16;s16;s19;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5684911 0.0912310 0.0786944 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= 13530 NPrTT= 69888 LenC2= 10260 LenP2D= 32037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.97513016356 -1027.74068394899 0.234446214573 -1028.26135594868 -0.520671999689 -1028.34174164534 -0.080385696663 -1028.42812125623 -0.086379610887 -1028.44840857836 -0.020287322127 -1028.44973480546 -0.001326227102 -1028.44983510481 -0.000100299351 -1028.44989279574 -0.000057690933 -1028.44993106608 -0.000038270343 -1028.44992960613 0.000001459951 -1028.44993157498 -0.000001968848 -1028.44993154054 0.000000034443 -1028.44993159717 -0.000000056634 -1028.44993159945 -0.000000002276 -1028.44993159960 -0.000000000154 -1028.44993159965 -0.000000000045 -1028.44993159963 0.000000000017 -1028.44993160 18 1.023570004362e+03 -5.586813351457e+03 1.941847506305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227866. 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= 31878 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= 1.37D-14 1.00D-09 XBig12= 6.11D+02 1.31D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.95D+02 2.71D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 8.75D-01 9.75D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.89D-04 1.87D-03. 91 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.27D-08 2.51D-05. 17 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 7.37D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.76D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.692 4.271 234.855 0.134 0.454 88.923 533.157 9.642 475.997 0.043 0.882 132.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2706.400S 2017-04-28T13:16:23.000+02:00 -18.81805 -18.80915 -18.76126 -18.75813 -14.05325 -14.05232 -10.06239 -10.05617 -9.97702 -9.96592 -9.95886 -9.95432 -9.91974 -9.91477 -9.91306 -9.90813 -9.90598 -9.90590 -9.90362 -9.89994 -9.89956 -9.89495 -1.02246 -1.01706 -0.94905 -0.93586 -0.88080 -0.87926 -0.78365 -0.77458 -0.70987 -0.69734 -0.69302 -0.67607 -0.65110 -0.62394 -0.61047 -0.58593 -0.56436 -0.55706 -0.53575 -0.52073 -0.50878 -0.48879 -0.47223 -0.45383 -0.44301 -0.44064 -0.43287 -0.42343 -0.41724 -0.41277 -0.39915 -0.39767 -0.39022 -0.38399 -0.38216 -0.37819 -0.37591 -0.36503 -0.35493 -0.34931 -0.34230 -0.33398 -0.33131 -0.31915 -0.31717 -0.31063 -0.30786 -0.30290 -0.27365 -0.27099 -0.25830 -0.23765 -0.23602 -0.22094 -0.21957 -0.20297 -0.19416 -0.05541 -0.04827 -0.03702 -0.03264 -0.00207 0.00866 0.03585 0.05304 0.05834 0.06130 0.09274 0.09315 0.09893 0.10166 0.10344 0.10442 0.13101 0.13429 0.14076 0.14473 0.15078 0.15603 0.15677 0.16081 0.16761 0.16992 0.17062 0.17980 0.19029 0.19531 0.19846 0.21013 0.22041 0.22208 0.22693 0.24110 0.24263 0.24537 0.24865 0.25436 0.25892 0.26533 0.26844 0.27183 0.28363 0.28879 0.29299 0.29899 0.29946 0.30524 0.31035 0.31377 0.31978 0.33185 0.34015 0.34458 0.35370 0.35458 0.35667 0.36153 0.36785 0.37373 0.37987 0.38251 0.39318 0.40002 0.40223 0.40883 0.41114 0.41405 0.41541 0.41923 0.43109 0.43162 0.44014 0.44899 0.46165 0.47345 0.48209 0.48933 0.50526 0.51569 0.51780 0.52158 0.54314 0.56375 0.57525 0.58671 0.59094 0.60550 0.61743 0.62312 0.63043 0.64075 0.65042 0.65151 0.68129 0.69558 0.70236 0.70828 0.71737 0.73507 0.73718 0.78407 0.78932 0.80397 0.80807 0.81340 0.82191 0.83555 0.84097 0.86147 0.87843 0.88772 0.91362 0.92116 0.92990 0.94304 0.95681 0.96822 0.97435 0.99303 1.02035 1.02733 1.02897 1.03578 1.04102 1.05865 1.07573 1.07810 1.08863 1.09806 1.12585 1.15839 1.17994 1.18800 1.22895 1.25787 1.26781 1.27296 1.31409 1.34764 1.39512 1.41764 1.43552 1.46974 1.51626 1.65350 1.69920 1.71269 1.72929 22.26892 22.30956 22.37166 22.38613 22.50114 22.54167 22.54845 22.55910 22.56267 22.62622 22.63797 22.65457 22.69341 22.70350 22.77107 22.78154 31.48542 31.49035 41.49934 41.51775 41.53015 41.53161 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.345650 -0.256261 -0.312225 -0.270351 -0.463593 -0.463573 0.500095 0.494209 -0.621366 0.521272 0.424777 -0.369826 -0.415917 -0.555018 -0.202733 -0.807974 -0.480630 -0.350414 -0.174958 0.235052 0.267135 -0.493683 0.226516 0.297383 0.232108 0.321677 0.225055 0.338019 0.226297 0.305558 0.223649 0.237505 0.226839 0.228812 0.333628 0.242577 0.233637 0.242371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.345650 -0.256261 -0.312225 -0.270351 -0.125574 -0.129945 0.500095 0.494209 -0.394849 0.521272 0.424777 -0.072443 -0.183809 -0.233341 0.022322 -0.119980 -0.254333 -0.044856 0.053854 0.235052 0.267135 0.224902 0.00000 -7.72945676e-01 6.94735528e-01 2.51463804e-02 3.41692339e+02 4.27141413e+00 2.34855481e+02 1.33922692e-01 4.53601804e-01 8.89227137e+01 -7.9169 -3.3098 -0.0008 0.0008 0.0008 2.4962 6.3822 24.8544 28.7978 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 5.7817 24.7291 28.7023 40.6685 54.0085 58.9666 65.4470 77.9712 89.4141 93.7887 152.3767 178.7516 189.3676 208.6524 231.9339 254.8365 255.1508 256.5948 288.0899 321.1790 335.2966 385.2555 408.1937 441.2038 456.1717 504.7748 524.2088 561.7621 599.2918 599.6588 640.2877 641.2377 647.4936 671.1564 688.3410 697.9107 698.1903 700.0204 701.0943 725.1519 792.3845 800.4016 803.2437 874.2339 885.2414 893.5099 895.0666 916.3042 922.4553 931.7774 976.2026 980.7415 985.7334 989.9397 990.3344 1018.8227 1039.4658 1047.6917 1096.9034 1100.2468 1120.4259 1140.7684 1145.6768 1149.4017 1175.8920 1185.3970 1187.8119 1198.6165 1264.3882 1282.0402 1292.3566 1319.3937 1383.7036 1393.4383 1398.0697 1411.1521 1424.9902 1445.1756 1452.4813 1468.6416 1470.6017 1473.7269 1477.3172 1491.1629 1514.5404 1527.7903 1596.5744 1603.0018 1622.6469 1626.8006 1669.0978 1678.5300 2976.3367 3002.3162 3058.0349 3085.4667 3102.8046 3105.5716 3124.2993 3126.5475 3145.3956 3150.5745 3154.5488 3194.0962 3195.0728 3216.3345 3541.4475 3546.4071 4.0482 5.8036 1.0412 5.3131 3.4734 5.4717 3.7648 1.4685 6.0907 5.3863 3.5309 4.9732 5.7426 3.1195 4.9279 4.4442 4.8748 6.0931 4.9769 8.0322 4.6560 4.9325 3.9653 2.8040 3.0805 6.4469 6.1281 3.2481 5.9993 4.4185 1.3448 7.1228 1.8221 6.3865 2.3295 4.2346 3.5841 2.2024 5.3381 6.8646 1.4863 1.6845 3.5027 1.4252 6.4971 1.3970 6.6139 1.3918 1.4426 3.4894 1.3135 4.6699 6.0928 1.7148 1.6380 2.8740 3.3687 1.5617 1.6129 1.5653 1.2542 2.2418 2.4972 1.7177 2.3195 1.0866 1.2738 1.7376 2.4777 2.4633 1.3639 1.4649 6.9919 7.1549 1.2324 2.3549 1.2406 2.5473 1.0492 1.1002 1.2210 1.0777 2.5443 2.1165 2.2649 2.1529 5.3205 5.4118 6.2443 6.2136 8.2655 9.5278 1.0384 1.0299 1.0954 1.0998 1.1048 1.0913 1.0887 1.0874 1.1043 1.0958 1.0952 1.0949 1.0928 1.0947 1.0760 1.0762 0.0001 0.0021 0.0005 0.0052 0.0060 0.0112 0.0095 0.0053 0.0287 0.0279 0.0483 0.0936 0.1213 0.0800 0.1562 0.1700 0.1870 0.2364 0.2434 0.4882 0.3084 0.4313 0.3893 0.3216 0.3777 0.9678 0.9922 0.6039 1.2695 0.9361 0.3248 1.7256 0.4501 1.6950 0.6503 1.2152 1.0294 0.6359 1.5459 2.1268 0.5498 0.6358 1.3315 0.6418 2.9998 0.6571 3.1219 0.6885 0.7233 1.7850 0.7375 2.6465 3.4881 0.9901 0.9465 1.7577 2.1445 1.0100 1.1434 1.1164 0.9277 1.7189 1.9312 1.3370 1.8896 0.8996 1.0588 1.4709 2.3338 2.3854 1.3421 1.5025 7.8874 8.1853 1.4192 2.7629 1.4842 3.1345 1.3041 1.3981 1.5558 1.3791 3.2716 2.7728 3.0610 2.9607 7.9907 8.1934 9.6869 9.6886 13.5670 15.8162 5.4198 5.4694 6.0354 6.1688 6.2667 6.2014 6.2614 6.2626 6.4370 6.4085 6.4213 6.5812 6.5726 6.6720 7.9513 7.9745 1.0513 2.0257 0.6300 0.8137 0.5815 2.5519 4.4416 1.3163 0.0014 0.3903 6.8638 7.7830 0.0210 4.4109 0.2672 6.6059 1.7142 2.3463 4.5849 36.8582 0.9149 0.7516 0.1359 8.1264 7.1888 10.1150 7.6793 5.2912 0.9198 8.1628 28.0805 2.6231 22.9008 23.4854 0.0837 29.8566 31.9906 21.3092 92.0710 2.1734 75.0997 58.2549 21.5606 18.6256 75.5706 0.0699 5.1560 6.3778 50.8473 8.3466 3.2243 94.1047 4.3921 47.8956 39.5232 259.7288 55.3812 18.9978 27.9205 35.3533 0.2408 206.6387 919.5333 69.8658 295.4978 3.5490 175.0312 28.1803 26.2788 6.7212 20.8822 27.4326 100.6111 17.6462 15.6811 136.4479 2.1748 182.7718 13.7574 88.2838 18.2558 23.3407 15.1524 246.2653 872.6310 100.8578 85.1241 10.5739 193.0350 82.4635 161.6252 301.7106 35.8117 47.8450 22.4028 16.7079 29.0258 19.5345 12.5317 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