Gaussian 09 GINC-KIMIK2034 CBGUSER 000245843 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,18,19,12,13,17,16,14,5,15,11,6,7,10,8,9,4,3,1,2/E:(3,4)(5,6)(13,14)(16,17)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s4;s10;s6;s7;s10;s14;s11;s15s16;s12;s13s18;s11;s15;s5;s5;s4;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3137.inp" -scrdir="/scratch/" chk=000245843.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245843 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 8 9 5 8 9 5 10 24 22 23 7 8 12 9 13 11 14 16 20 18 26 19 27 15 25 17 21 17 28 29 19 30 31 32 33 34 35 36 37 1.2029 1.2038 1.4978 1.4437 1.4409 1.467 1.4307 1.0273 1.1216 1.1202 1.4237 1.5022 1.3777 1.5022 1.3777 1.4227 1.4038 1.3977 1.4952 1.4159 1.0908 1.4159 1.0908 1.402 1.0914 1.4009 1.4948 1.3974 1.0901 1.0859 1.3897 1.0913 1.0913 1.1003 1.0989 1.0981 1.1001 1.0971 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 10 3 3 3 4 4 22 7 7 8 6 6 9 1 1 3 2 2 3 4 4 11 10 10 16 6 6 18 7 7 19 10 10 15 14 14 17 11 11 17 15 15 16 12 12 19 13 13 18 11 11 11 32 32 33 15 15 15 35 35 36 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 9 9 10 24 24 4 22 23 22 23 23 8 12 12 9 13 13 3 6 6 3 7 7 11 14 14 16 20 20 18 26 26 19 27 27 15 25 25 17 21 21 17 28 28 16 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 123.7079 123.8392 112.234 120.2212 112.4792 114.2177 113.4935 107.5804 107.7799 110.7629 107.9454 109.178 108.8584 121.2301 129.9115 108.8524 121.232 129.9151 123.9572 131.0631 104.9697 124.0897 130.8686 105.0412 118.7631 121.18 119.9384 118.5372 121.5978 119.8626 117.6706 121.4747 120.8547 117.6717 121.4739 120.8544 120.4673 120.565 118.9676 119.7175 119.7805 120.5003 121.501 119.4159 119.0831 119.8347 120.3455 119.8197 121.0997 118.8722 120.0281 121.0958 118.8757 120.0284 111.1621 111.855 112.2191 108.0369 106.657 106.6217 110.5245 112.446 112.109 107.3097 107.0034 107.1602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 10 24 24 24 5 5 24 24 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 14 14 4 4 11 11 10 10 20 20 10 10 10 16 16 16 6 6 26 26 7 7 27 27 10 10 25 25 14 14 21 21 14 14 14 17 17 17 11 11 28 28 12 12 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 21 21 21 21 21 21 17 17 17 17 19 19 19 19 4 22 23 4 22 23 1 6 1 6 2 7 2 7 3 22 23 3 22 23 11 14 11 14 9 13 9 13 1 3 1 3 18 26 18 26 2 3 2 3 19 27 19 27 16 20 16 20 15 25 15 25 17 28 17 28 32 33 34 32 33 34 19 30 19 30 18 31 18 31 17 21 17 21 16 29 16 29 35 36 37 35 36 37 15 29 15 29 13 31 13 31 -109.9772 12.925 130.5374 64.2253 -172.8725 -55.2601 -4.2386 176.7991 -179.0382 1.9996 2.7791 -176.9752 177.5706 -2.1837 71.4004 -49.7319 -169.2086 -67.6074 171.2604 51.7836 -164.9504 19.011 -26.6024 157.3589 -0.3147 179.9008 179.728 -0.0565 -179.8376 -0.9792 0.1148 178.9731 0.0195 -179.9122 -179.9278 0.1405 -178.246 1.4849 1.5137 -178.7554 0.0425 179.9878 -179.6915 0.2538 -175.3633 4.0698 0.7258 -179.8411 175.2998 -4.7504 -0.6929 179.257 -0.3816 179.6651 -179.8248 0.2219 -61.8507 59.0129 178.7986 117.575 -121.5614 -1.7757 0.0285 -179.9264 179.9607 0.0058 0.0056 179.9474 -179.9401 0.0018 0.2993 -179.2283 -179.6513 0.821 0.0526 -179.8868 179.5768 -0.3626 87.8339 -152.2717 -31.4486 -91.69 28.2045 149.0275 -0.0055 179.9342 179.9479 -0.1124 -0.0419 -179.9831 179.9125 -0.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11164 LenP2D= 35769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.15D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00685 0.00751 0.00829 0.00835 0.00882 0.01044 0.01279 0.01383 0.01483 0.01582 0.01615 0.01717 0.01788 0.01915 0.01985 0.02046 0.02049 0.02063 0.02073 0.02099 0.02104 0.02121 0.02126 0.02206 0.02221 0.03899 0.04323 0.06049 0.06420 0.07058 0.07159 0.07228 0.07265 0.10074 0.13392 0.15364 0.15572 0.15953 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16030 0.16075 0.16099 0.22000 0.22359 0.22540 0.22644 0.23509 0.23614 0.24332 0.24534 0.24629 0.24845 0.24994 0.24999 0.25005 0.25368 0.26300 0.30360 0.30884 0.31385 0.31614 0.31674 0.31982 0.32933 0.33286 0.33658 0.33727 0.33766 0.33855 0.33909 0.34037 0.34545 0.34658 0.34697 0.34720 0.34746 0.34828 0.34897 0.35342 0.36973 0.38601 0.39118 0.40448 0.40586 0.40767 0.41859 0.42506 0.43174 0.45080 0.45374 0.45811 0.45980 0.46854 0.47878 0.50252 0.79748 1.02918 RFO step: Lambda=-2.26076037D-07. 1 2 3 0.00204409 0.00000139 0.00000000 0.00000149 0.00000121 0.00000121 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 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.37465 2.37681 2.82385 2.69526 2.69117 2.72303 2.67123 1.92689 2.08416 2.08457 2.67848 2.83398 2.65002 2.83191 2.65067 2.70760 2.68450 2.66678 2.86987 2.68264 2.06817 2.68266 2.06824 2.67557 2.07069 2.67538 2.87280 2.67169 2.07340 2.07128 2.67959 2.06963 2.06968 2.09538 2.09764 2.08402 2.09327 2.08709 2.08707 2.19082 2.13674 1.95531 2.18060 2.01815 2.04557 1.99906 1.84716 1.86627 1.94965 1.89422 1.90403 1.89383 2.12021 2.26915 1.88984 2.11889 2.27445 2.18397 2.25843 1.84075 2.17383 2.26431 1.84505 2.06479 2.12660 2.09167 2.06114 2.10660 2.11544 2.05153 2.10829 2.12337 2.05181 2.10862 2.12275 2.11646 2.10215 2.06450 2.07410 2.09631 2.11271 2.12951 2.06823 2.08545 2.09337 2.09382 2.09598 2.11180 2.08853 2.08286 2.11213 2.08824 2.08281 1.95310 1.95974 1.93284 1.87287 1.87392 1.86680 1.93825 1.94465 1.94615 1.87263 1.87035 1.88840 -1.97475 0.18091 2.20924 1.13762 -2.98990 -0.96157 -0.03397 3.11603 3.13423 0.00104 0.02901 -3.11600 -3.13823 -0.00006 1.37338 -0.72631 -2.82619 -1.46274 2.72076 0.62088 -3.07721 0.08140 -0.24541 2.91319 0.00166 3.14135 -3.14033 -0.00064 -3.13437 -0.00167 0.00767 3.14036 0.00030 -3.14070 3.14141 0.00040 3.13691 -0.00102 -0.00255 -3.14048 0.00055 3.14106 3.13977 -0.00291 -3.11890 0.01894 0.00603 -3.13932 3.10854 -0.04677 -0.01578 3.11209 0.00296 -3.13839 -3.13485 0.00698 -1.04989 1.05762 -3.14003 2.08782 -2.08785 -0.00232 0.00008 -3.14090 3.14108 0.00010 -0.00016 3.14094 -3.14066 0.00045 0.01613 -3.11448 -3.11203 0.04055 -0.00697 3.13012 3.12353 -0.02256 1.52981 -2.66683 -0.55485 -1.60055 0.48599 2.59797 -0.00250 -3.13958 3.13885 0.00177 -0.00015 -3.14126 3.14083 -0.00028 0.00014 0.00008 -0.00009 -0.00007 0.00001 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00007 0.00001 0.00003 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00006 0.00002 -0.00007 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00010 -0.00001 -0.00003 0.00001 0.00003 0.00006 -0.00008 -0.00006 -0.00009 0.00003 0.00005 0.00003 0.00005 0.00001 0.00001 0.00005 0.00004 0.00004 0.00002 0.00005 0.00002 0.00005 0.00004 0.00005 0.00005 0.00005 0.00003 0.00005 0.00007 0.00001 0.00001 0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00003 -0.00002 -0.00008 -0.00009 -0.00008 0.00000 0.00001 0.00019 -0.00019 -0.00003 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00003 0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00006 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-0.00030 0.00013 0.00014 0.00010 0.00004 -0.00014 -0.00002 0.00007 -0.00005 0.00008 0.00001 -0.00009 -0.00013 0.00019 -0.00006 0.00001 -0.00006 0.00005 -0.00009 0.00008 0.00001 -0.00005 0.00019 -0.00014 -0.00006 0.00020 -0.00014 0.00003 -0.00006 0.00003 -0.00010 0.00002 0.00008 0.00003 -0.00006 0.00003 0.00007 -0.00003 -0.00004 0.00000 -0.00022 0.00022 -0.00001 -0.00020 0.00021 -0.00009 0.00014 -0.00017 -0.00015 0.00028 0.00000 0.00001 -0.00011 -0.00011 0.00004 0.00002 0.00016 0.00045 0.00005 0.00026 -0.00050 -0.00090 -0.00069 0.00010 -0.00007 0.00098 0.00080 -0.00065 -0.00028 -0.00149 -0.00111 -0.00047 -0.00023 -0.00031 0.00053 0.00077 0.00070 -0.00178 -0.00171 -0.00278 -0.00270 -0.00052 -0.00029 -0.00029 -0.00006 -0.00033 -0.00014 -0.00058 -0.00040 0.00009 -0.00020 0.00037 0.00008 0.00138 0.00098 0.00113 0.00073 0.00004 -0.00022 0.00032 0.00006 0.00013 -0.00012 0.00005 -0.00019 -0.00025 -0.00049 -0.00017 -0.00041 0.00008 0.00009 0.00033 0.00034 0.00074 0.00057 0.00055 0.00048 0.00032 0.00030 -0.00009 -0.00010 0.00020 0.00019 -0.00004 -0.00011 0.00022 0.00016 0.00016 0.00012 0.00039 0.00036 -0.00002 -0.00003 0.00001 0.00001 -0.00116 -0.00117 -0.00112 -0.00120 -0.00121 -0.00116 -0.00010 -0.00009 -0.00011 -0.00010 0.00007 0.00013 0.00008 0.00014 2.37482 2.37692 2.82356 2.69509 2.69120 2.72307 2.67114 1.92692 2.08413 2.08448 2.67826 2.83402 2.65010 2.83193 2.65074 2.70767 2.68452 2.66681 2.86989 2.68267 2.06817 2.68270 2.06824 2.67563 2.07076 2.67542 2.87285 2.67170 2.07345 2.07133 2.67968 2.06963 2.06968 2.09538 2.09773 2.08407 2.09329 2.08714 2.08710 2.19107 2.13640 1.95538 2.18045 2.01816 2.04545 1.99902 1.84718 1.86635 1.94934 1.89435 1.90417 1.89392 2.12025 2.26901 1.88982 2.11896 2.27440 2.18405 2.25844 1.84066 2.17370 2.26450 1.84499 2.06480 2.12654 2.09172 2.06105 2.10667 2.11545 2.05148 2.10848 2.12322 2.05175 2.10882 2.12261 2.11649 2.10209 2.06453 2.07400 2.09634 2.11279 2.12954 2.06817 2.08547 2.09344 2.09379 2.09594 2.11180 2.08831 2.08308 2.11212 2.08804 2.08303 1.95301 1.95988 1.93267 1.87271 1.87420 1.86680 1.93827 1.94454 1.94604 1.87267 1.87038 1.88856 -1.97430 0.18096 2.20950 1.13712 -2.99080 -0.96226 -0.03387 3.11596 3.13521 0.00184 0.02836 -3.11628 -3.13972 -0.00117 1.37291 -0.72654 -2.82650 -1.46220 2.72153 0.62157 -3.07899 0.07969 -0.24819 2.91049 0.00115 3.14106 -3.14061 -0.00070 -3.13469 -0.00181 0.00708 3.13997 0.00039 -3.14090 -3.14141 0.00049 3.13830 -0.00004 -0.00141 -3.13975 0.00059 3.14084 3.14009 -0.00285 -3.11877 0.01882 0.00609 -3.13951 3.10829 -0.04726 -0.01595 3.11168 0.00304 -3.13830 -3.13452 0.00732 -1.04915 1.05819 -3.13948 2.08831 -2.08753 -0.00202 -0.00001 -3.14100 3.14128 0.00029 -0.00021 3.14084 -3.14044 0.00060 0.01629 -3.11436 -3.11164 0.04090 -0.00699 3.13009 3.12354 -0.02256 1.52865 -2.66800 -0.55598 -1.60175 0.48478 2.59681 -0.00260 -3.13968 3.13875 0.00167 -0.00008 -3.14113 3.14091 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000023 0.009608 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.079415e-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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 8 9 5 8 9 5 10 24 22 23 7 8 12 9 13 11 14 16 20 18 26 19 27 15 25 17 21 17 28 29 19 30 31 32 33 34 35 36 37 1.2566 1.2578 1.4943 1.4263 1.4241 1.441 1.4136 1.0197 1.1029 1.1031 1.4174 1.4997 1.4023 1.4986 1.4027 1.4328 1.4206 1.4112 1.5187 1.4196 1.0944 1.4196 1.0945 1.4159 1.0958 1.4157 1.5202 1.4138 1.0972 1.0961 1.418 1.0952 1.0952 1.1088 1.11 1.1028 1.1077 1.1044 1.1044 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 5 5 8 5 5 10 3 3 3 4 4 22 7 7 8 6 6 9 1 1 3 2 2 3 4 4 11 10 10 16 6 6 18 7 7 19 10 10 15 14 14 17 11 11 17 15 15 16 12 12 19 13 13 18 11 11 11 32 32 33 15 15 15 35 35 36 3 3 3 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 9 9 10 24 24 4 22 23 22 23 23 8 12 12 9 13 13 3 6 6 3 7 7 11 14 14 16 20 20 18 26 26 19 27 27 15 25 25 17 21 21 17 28 28 16 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 125.5245 122.4263 112.031 124.939 115.6313 117.2027 114.538 105.8347 106.9296 111.7064 108.5306 109.0927 108.5083 121.479 130.0126 108.28 121.4036 130.3164 125.1324 129.3983 105.4672 124.5512 129.7351 105.7133 118.3037 121.8453 119.8438 118.0947 120.6991 121.2059 117.5442 120.7959 121.6599 117.56 120.8151 121.6248 121.2643 120.4442 118.287 118.8373 120.11 121.0496 122.012 118.5006 119.4874 119.9414 119.9673 120.0908 120.997 119.6638 119.3392 121.0161 119.6474 119.3365 111.9045 112.285 110.7434 107.3073 107.3674 106.9596 111.0537 111.4202 111.5063 107.2938 107.1634 108.1975 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 10 24 24 24 5 5 24 24 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 14 14 4 4 11 11 10 10 20 20 10 10 10 16 16 16 6 6 26 26 7 7 27 27 10 10 25 25 14 14 21 21 14 14 14 17 17 17 11 11 28 28 12 12 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 21 21 21 21 21 21 17 17 17 17 19 19 19 4 22 23 4 22 23 1 6 1 6 2 7 2 7 3 22 23 3 22 23 11 14 11 14 9 13 9 13 1 3 1 3 18 26 18 26 2 3 2 3 19 27 19 27 16 20 16 20 15 25 15 25 17 28 17 28 32 33 34 32 33 34 19 30 19 30 18 31 18 31 17 21 17 21 16 29 16 29 35 36 37 35 36 37 15 29 15 29 13 31 13 -113.1449 10.3656 126.5801 65.1809 -171.3086 -55.0941 -1.9463 178.5352 179.5781 0.0596 1.6622 -178.5336 -179.8076 -0.0034 78.6891 -41.6143 -161.9287 -83.8087 155.8879 35.5735 -176.311 4.6639 -14.0612 166.9136 0.0952 179.9861 -179.9274 -0.0366 -179.586 -0.0956 0.4392 179.9297 0.0174 -179.949 -180.0106 0.023 179.7319 -0.0584 -0.1458 -179.9361 0.0315 179.9693 179.8955 -0.1667 -178.6996 1.0849 0.3457 -179.8698 178.1063 -2.6797 -0.9041 178.3098 0.1698 -179.8167 -179.6136 0.3999 -60.1543 60.597 -179.9105 119.6234 -119.6252 -0.1328 0.0047 -179.9604 179.9708 0.0057 -0.0094 179.9629 -179.9466 0.0256 0.9243 -178.4465 -178.3061 2.3231 -0.3994 179.3425 178.9653 -1.2929 87.6518 -152.7982 -31.7907 -91.7048 27.8452 148.8527 -0.1434 -179.8849 179.8429 0.1014 -0.0087 -179.981 179.9565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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8.593707 7.804960 4.239169 4.908556 3.291967 4.518862 9.388917 9.043392 1.108826 6.397908 4.788251 4.398142 2.359628 5.017840 9.106603 7.757514 3.515003 5.414366 10.426377 9.875346 0.000000 6.510885 4.099368 4.732511 2.894965 4.206587 6.428226 5.800915 5.856809 4.637453 2.909472 2.194773 7.669164 6.575740 4.246801 4.920208 3.297048 4.528027 8.270265 7.792863 1.110022 6.417563 5.005654 4.533249 2.228885 5.016627 8.302969 6.444897 3.514984 5.421887 9.288151 8.532260 1.787170 0.000000 7.571057 5.837147 6.134823 3.966729 5.402202 7.854413 7.398197 7.135355 6.269752 3.477971 2.170011 9.042995 8.225208 4.638997 4.885796 2.646272 4.058796 9.733250 9.369273 1.102818 6.381452 5.968180 5.804140 3.548448 5.616167 9.555842 8.153025 2.369982 4.732476 10.709717 10.123533 1.782059 1.778348 0.000000 5.003739 8.075888 6.142012 5.436258 5.703917 6.950397 7.774272 5.801215 7.340316 4.342371 4.886748 7.509817 9.003779 3.061652 2.178988 4.358878 3.102945 8.776547 9.443033 6.376291 1.107711 5.029676 6.675847 6.346567 3.137892 7.156917 9.728641 5.200359 3.232094 9.383874 10.459133 6.715691 7.005682 6.845996 0.000000 5.453009 8.169814 6.450847 5.876836 6.306418 6.894881 7.662004 6.041397 7.424600 4.624542 4.910375 7.304770 8.721787 3.425550 2.181102 4.107370 2.713940 8.407004 9.047435 6.404481 1.104442 5.869377 7.372613 6.680926 3.724030 6.996882 9.430166 4.810073 2.512167 8.936553 9.975173 7.011175 6.910482 6.729762 1.781623 0.000000 3.769040 7.144088 5.136444 5.072713 5.124520 5.471753 6.407013 4.523245 6.243673 4.113355 4.903113 5.873268 7.555462 2.713258 2.182168 4.596210 3.422127 7.103871 7.847548 6.397355 1.104429 4.557448 6.186009 5.997573 2.480492 5.491183 8.361413 5.547171 3.752580 7.657664 8.841759 6.881840 6.761970 6.991500 1.780120 1.789250 0.000000 0.5174502 0.1891580 0.1625732 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= 232 232 232 233 233 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11033 LenP2D= 35251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.60D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.785578309426 -915.906913095388 -0.121334785962 -916.034074159458 -0.127161064070 -915.420954618681 0.613119540777 -916.152897728550 -0.731943109869 -916.197331045594 -0.044433317044 -916.199229787698 -0.001898742104 -916.199267322012 -0.000037534314 -916.199292148263 -0.000024826251 -916.199252515398 0.000039632865 -916.199252373746 0.000000141652 -916.199252958327 -0.000000584581 -916.199253113417 -0.000000155089 -916.199253166797 -0.000000053380 -916.199253169666 -0.000000002869 -916.199253169796 -0.000000000130 -916.199253169875 -0.000000000079 -916.199253169843 0.000000000032 -916.199253170 18 9.124702506175e+02 -5.318562742342e+03 1.897681369308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33014849e+00 -9.07817966e-02 6.05076183e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038641391 0.067551592 0.010494787 -0.001490130 -0.067816256 -0.041785750 0.000085066 0.004228038 0.003474438 0.007677832 0.003022624 0.007242659 -0.000804121 -0.002759612 -0.007531594 -0.009708264 -0.010631298 -0.014223225 -0.016534398 0.010866348 -0.006025456 0.038173453 -0.067626925 -0.015480682 -0.004653297 0.070696586 0.037486885 0.003685879 -0.004999456 -0.013948876 -0.000142791 -0.001218999 0.000421062 0.005452504 0.009896041 0.010871283 0.011823948 -0.010133435 0.003144660 0.001243969 0.003285141 -0.001947762 0.001267077 0.003550089 0.003418305 -0.003070945 -0.003246434 0.003358696 -0.003603723 0.000138473 0.003993511 -0.000887981 0.015249008 0.009047515 0.008470684 -0.015219838 -0.002996831 -0.000345327 -0.006521011 -0.005972255 -0.000011508 0.011245371 0.003751018 0.007462832 -0.011297488 -0.000544600 -0.002923555 0.002163923 0.009738255 -0.002709342 0.001301643 -0.003475373 -0.000078748 0.001863716 0.001584301 -0.001287571 0.002285804 0.000479999 0.000131691 -0.002361151 -0.001327239 -0.001449768 -0.004494942 0.000525226 -0.003700333 0.001688643 0.005717837 0.002003824 0.000478959 0.001949050 0.002327263 -0.000539630 0.001531120 0.000462341 -0.000908943 -0.005786993 0.006521362 -0.003151513 -0.001865095 -0.001887879 -0.000670730 0.003061347 -0.003747071 0.003771135 -0.001360553 -0.002187476 -0.001368370 0.004324969 0.003075896 0.001682895 -0.001344640 0.070696586 0.016034350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.213921606473 -916.214464265737 -0.000542659265 -916.214396946117 0.000067319620 -916.214471766295 -0.000074820178 -916.214520961055 -0.000049194759 -916.214520749650 0.000000211404 -916.214521705222 -0.000000955572 -916.214521715079 -0.000000009857 -916.214521790984 -0.000000075905 -916.214521793429 -0.000000002445 -916.214521793575 -0.000000000146 -916.214521793660 -0.000000000085 -916.214521793669 -0.000000000009 -916.214521794 13 9.116890709237e+02 -5.267415304647e+03 1.872563670546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776957 -18.776861 -14.058978 -14.012419 -10.034363 -10.033628 -9.982139 -9.946646 -9.946344 -9.942315 -9.942113 -9.940982 -9.940690 -9.935931 -9.899295 -9.898665 -9.890407 -9.888962 -9.881933 -9.879886 -9.878141 -0.993102 -0.975428 -0.896828 -0.854831 -0.810926 -0.761292 -0.732462 -0.714085 -0.701195 -0.669343 -0.641793 -0.638614 -0.624223 -0.589297 -0.577145 -0.567741 -0.537219 -0.523656 -0.520237 -0.478239 -0.469112 -0.461203 -0.447544 -0.440416 -0.426024 -0.417418 -0.414820 -0.407754 -0.395491 -0.392333 -0.387546 -0.373326 -0.371182 -0.364101 -0.357203 -0.356214 -0.350935 -0.345765 -0.343134 -0.341292 -0.338296 -0.318006 -0.308583 -0.293471 -0.284229 -0.264550 -0.261044 -0.260167 -0.249661 -0.245300 -0.231286 -0.198907 -0.166153 -0.128376 -0.083080 -0.026999 -0.018460 -0.009411 0.007015 0.061385 0.079737 0.083116 0.092970 0.097450 0.104861 0.109312 0.112111 0.116184 0.119196 0.123665 0.126083 0.132686 0.144515 0.153810 0.157775 0.160311 0.165743 0.170917 0.172580 0.176607 0.182221 0.184920 0.187855 0.188928 0.210995 0.212841 0.219728 0.230281 0.237307 0.242499 0.250468 0.253736 0.261394 0.263091 0.265111 0.269160 0.274574 0.283299 0.289699 0.295203 0.300560 0.301055 0.310939 0.316481 0.326721 0.329892 0.334811 0.337732 0.345551 0.350721 0.355320 0.358123 0.365740 0.371600 0.384531 0.386784 0.391889 0.394851 0.403670 0.411928 0.416183 0.422037 0.424547 0.427629 0.429583 0.435379 0.440497 0.442957 0.451416 0.455272 0.463917 0.478519 0.488694 0.505131 0.516149 0.522515 0.524783 0.553692 0.576112 0.585008 0.588987 0.592869 0.607042 0.624248 0.629653 0.635366 0.649319 0.659014 0.670572 0.695707 0.702684 0.727976 0.739122 0.748505 0.764711 0.775263 0.790671 0.793818 0.803850 0.816324 0.864287 0.877426 0.882828 0.894153 0.903929 0.919511 0.930105 0.955612 0.967996 0.980833 0.984174 0.987940 1.031956 1.035591 1.069309 1.073319 1.078557 1.083794 1.091114 1.100955 1.112452 1.122693 1.129546 1.144115 1.154864 1.162167 1.190295 1.203356 1.207141 1.234638 1.269220 1.296913 1.345736 1.376459 1.433388 1.449425 1.490748 1.599917 1.672841 1.731643 22.238478 22.322487 22.461099 22.522100 22.538008 22.553737 22.564373 22.573201 22.603393 22.640182 22.654273 22.659262 22.665942 22.701674 22.730123 22.764044 22.822220 31.495508 31.548624 41.526185 41.551412 29.117091 29.116903 22.043738 22.045828 15.955770 15.955700 15.959399 15.951341 15.950989 15.954687 15.954875 15.956238 15.956244 15.955977 15.956247 15.955467 15.956152 15.955104 15.953309 15.955010 15.956070 2.383899 2.662076 2.145661 1.833946 1.589521 1.514617 1.630527 1.668750 1.517546 1.655025 1.384681 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13254 0.85912 0.97762 0.85992 1.15854 1.07174 1.13807 0.35337 0.26354 0.39459 1.13254 0.85913 0.97783 0.85696 1.23265 1.06296 1.07277 0.41776 0.25673 0.34184 1.15929 0.83087 0.82951 0.71475 1.01321 0.99015 1.06196 0.20812 0.10065 0.30480 1.15905 0.83123 0.81056 0.74183 1.05332 0.97919 1.10008 0.25288 0.15397 0.29981 1.17430 0.81431 0.73644 0.66925 0.79443 0.94202 0.88892 0.09040 0.19289 0.16092 1.17431 0.81377 0.75106 0.49821 0.86797 0.90378 0.84998 0.03082 -0.16898 0.09022 1.17431 0.81377 0.75075 0.49740 0.88577 0.90143 0.83521 0.01620 -0.16743 0.10235 1.17455 0.81388 0.79382 0.22810 0.86346 0.83052 0.78969 0.13393 0.09346 0.16960 1.17454 0.81387 0.79301 0.23981 0.84044 0.83374 0.81173 0.15620 0.09695 0.13720 1.17440 0.81394 0.76322 0.35062 0.82094 0.93893 0.81012 0.06829 -0.10219 0.03771 1.17433 0.81403 0.74828 0.39064 0.86191 0.87240 0.86603 0.03262 -0.11658 0.06013 1.17439 0.81402 0.75569 0.56006 0.86452 0.92881 0.81494 0.10464 0.18710 0.14918 1.17439 0.81402 0.75563 0.56006 0.86348 0.92852 0.81622 0.09751 0.18802 0.15562 1.17428 0.81398 0.74284 0.55922 0.88322 0.90177 0.86183 0.18310 0.20301 0.20460 1.17443 0.81400 0.75695 0.40357 0.84310 0.88972 0.83637 -0.04380 -0.12284 -0.01252 1.17441 0.81405 0.75334 0.53507 0.84822 0.91573 0.84472 0.17528 0.18417 0.14502 1.17435 0.81410 0.74682 0.54541 0.86118 0.89582 0.86692 0.21154 0.08740 0.24004 1.17444 0.81415 0.75964 0.52468 0.87199 0.89331 0.82892 0.10521 0.03525 0.20223 1.17444 0.81415 0.75962 0.52440 0.88616 0.89131 0.81678 0.17290 0.02612 0.14354 1.17419 0.81431 0.72057 0.73996 0.92482 0.88743 0.91772 0.25543 0.18092 0.23167 1.17420 0.81431 0.72338 0.73216 0.93012 0.88712 0.91250 0.24805 0.17905 0.22001 0.50909 0.23160 0.51210 0.21986 0.49717 0.17398 0.51472 0.22278 0.51072 0.21909 0.51081 0.21982 0.51757 0.26075 0.51666 0.25547 0.51410 0.24600 0.51411 0.24640 0.50748 0.26191 0.50805 0.26574 0.51104 0.25203 0.50760 0.26039 0.51073 0.27105 0.50991 0.25840 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.209048 -0.211171 -0.213316 -0.381920 -0.463871 0.188853 0.190257 0.108987 0.102518 0.324020 0.296227 -0.353357 -0.353465 -0.527856 0.461003 -0.390004 -0.443583 -0.209834 -0.209412 -0.847027 -0.820902 0.259314 0.268034 0.328853 0.262506 0.270195 0.269363 0.221684 0.227872 0.239898 0.239493 0.230616 0.226207 0.236938 0.232011 0.218223 0.231695 0.00000 1.28230106e+00 -1.33148774e-01 3.89988562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2593 -0.3384 0.9913 3.4235 -107.6022 -123.8342 -117.8879 4.9798 7.8080 2.1395 8.8392 -7.3927 -1.4465 4.9798 7.8080 2.1395 165.7168 -15.8956 24.0738 7.8460 -7.4133 77.2267 23.3586 16.8129 26.3336 -3.5417 -6173.8357 -1746.3750 -1187.8828 -322.8635 73.3495 -259.5635 -260.7399 -17.5297 -273.7423 -1243.2417 -1213.5725 -488.5068 -57.7016 41.7205 -69.2450 0 -916.2145218 5.623E-9 3.733E-5 6.5717324,-5.4963275,-1.0754049,3.7023294,5.8050687,1.5906954 C01 [X(C17H16N2O2)] 1.2823011 -0.1331488 0.3899886 @ -0.000082988 0.000110892 0.000024688 -0.000041561 -0.000072139 -0.000032122 -0.000054783 0.000119605 0.000023571 -0.000042314 0.000028554 0.000020295 0.000091712 -0.000034006 -0.000038887 0.000010231 -0.000141623 -0.000038472 -0.000035540 0.000129485 0.000036592 0.000039534 -0.000134877 -0.000042827 0.000038183 0.000025406 0.000015392 0.000033378 0.000027210 -0.000039550 -0.000019030 -0.000038781 -0.000015080 -0.000029856 0.000043954 0.000022098 0.000009906 -0.000038369 -0.000036718 -0.000001561 -0.000022858 -0.000011138 -0.000007505 0.000017342 0.000023999 -0.000001222 0.000021867 0.000005080 0.000022554 -0.000029205 -0.000019357 0.000012542 -0.000000921 0.000007742 0.000014721 0.000004669 0.000016103 -0.000035273 -0.000003336 -0.000019295 -0.000005806 0.000029140 0.000007458 -0.000012168 -0.000013746 0.000025543 -0.000000672 0.000013482 0.000012767 0.000025188 -0.000011821 0.000030551 0.000038234 0.000009798 -0.000001502 0.000017969 0.000003019 0.000013270 0.000015817 0.000002086 0.000018953 -0.000000052 -0.000017653 -0.000000576 -0.000011743 -0.000002973 0.000006114 -0.000017887 0.000024049 0.000003343 -0.000007574 -0.000020895 -0.000009526 0.000027786 0.000014908 -0.000008033 0.000022197 -0.000018931 -0.000012451 -0.000003837 0.000001920 0.000018999 0.000002036 0.000001880 -0.000007862 -0.000020702 -0.000017549 0.000002463 0.000010086 -0.000009581 -0.000001625 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,12,13,17,16,14,5,15,11,6,7,10,8,9,4,3,1,2/E:(3,4)(5,6)(13,14)(16,17)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s4;s10;s6;s7;s10;s14;s11;s15s16;s12;s13s18;s11;s15;s5;s5;s4;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245843 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,18,19,12,13,17,16,14,5,15,11,6,7,10,8,9,4,3,1,2/E:(3,4)(5,6)(13,14)(16,17)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s4;s10;s6;s7;s10;s14;s11;s15s16;s12;s13s18;s11;s15;s5;s5;s4;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15608.inp" -scrdir="/scratch/" chk=000245843-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 000245843 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000211 0.000053 0.134814 0.028407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.148909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.9480692603 242 568 242 74 74 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 37 37 37 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,12,13,17,16,14,5,15,11,6,7,10,8,9,4,3,1,2/E:(3,4)(5,6)(13,14)(16,17)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s4;s10;s6;s7;s10;s14;s11;s15s16;s12;s13s18;s11;s15;s5;s5;s4;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708089 0.000000 2.382457 2.375231 0.000000 4.000535 3.217688 2.469380 0.000000 3.023802 2.947524 1.494315 1.440966 0.000000 2.494056 3.591278 2.328978 4.632774 3.787203 0.000000 3.592609 2.497486 2.330187 4.448903 3.772700 1.417392 0.000000 1.256609 3.564021 1.426271 3.577276 2.596923 1.499677 2.368028 0.000000 3.565646 1.257756 1.424104 3.162159 2.557977 2.363731 1.498581 2.363500 0.000000 4.188503 4.293833 3.288757 1.413553 2.531319 5.073594 5.103152 4.007750 4.068913 0.000000 5.564342 5.014865 4.529869 2.443697 3.804800 6.219818 6.080408 5.314843 5.038365 1.432800 0.000000 3.200561 4.883280 3.705903 5.962102 5.126813 1.402331 2.459956 2.630569 3.704266 6.253155 7.368501 0.000000 4.882232 3.211759 3.708060 5.671386 5.105853 2.459345 1.402672 3.707821 2.633113 6.302938 7.129283 2.880550 0.000000 3.498530 5.106580 3.496323 2.476932 2.990025 4.867453 5.280822 3.698106 4.545841 1.420577 2.469158 5.850129 6.539306 0.000000 4.480721 6.360098 4.817405 3.772068 4.405681 5.867273 6.370914 4.824454 5.792436 2.471918 2.868651 6.658503 7.541709 1.415850 0.000000 6.197967 6.264451 5.584229 3.722412 4.968139 7.000286 7.020640 6.121497 6.160442 2.439020 1.411201 7.995758 8.033128 2.804348 2.449736 0.000000 5.765465 6.853985 5.718017 4.249317 5.223446 6.864037 7.161273 5.934455 6.494059 2.836151 2.470943 7.697244 8.230320 2.437746 1.415750 1.413797 0.000000 4.589523 5.274263 4.686088 6.921372 6.171380 2.413077 2.799386 3.864420 4.275946 7.264800 8.255918 1.419592 2.469901 7.005399 7.784985 8.898796 8.700731 0.000000 5.268161 4.599541 4.686781 6.799921 6.162681 2.798465 2.413579 4.277116 3.865348 7.285849 8.151787 2.469659 1.419603 7.299140 8.171819 8.915284 8.937631 1.417978 0.000000 6.591665 4.877493 5.081837 2.879107 4.309137 6.906784 6.467073 6.133251 5.273201 2.565354 1.518669 8.145281 7.376450 3.865120 4.387303 2.553162 3.863469 8.885947 8.548930 0.000000 4.574117 7.431715 5.591116 5.020664 5.347499 6.235002 7.016488 5.223671 6.674966 3.859808 4.388694 6.767948 8.177157 2.544651 1.520217 3.850932 2.556478 7.962857 8.589144 5.907302 0.000000 2.568459 3.988375 2.085364 2.113837 1.102890 4.058224 4.393424 2.633529 3.411772 2.772091 4.156268 5.261779 5.783831 2.762720 4.118251 5.130676 5.132247 6.466452 6.682196 4.912958 4.830345 0.000000 3.804914 2.852713 2.099959 2.074504 1.103105 4.339705 4.117624 3.303533 2.785479 3.392163 4.505385 5.697211 5.352474 4.022083 5.430238 5.775320 6.170421 6.643146 6.500332 4.705367 6.394516 1.796970 0.000000 4.840718 2.864120 2.947309 1.019664 2.094582 5.076996 4.606823 4.230202 3.207687 2.087018 2.596726 6.442377 5.680042 3.365023 4.552769 3.995528 4.794409 7.248044 6.927003 2.455718 5.895143 2.976355 2.315072 0.000000 2.499748 5.023795 3.017278 2.734105 2.673838 4.239237 4.869743 2.934176 4.263388 2.190023 3.466082 5.168782 6.196695 1.095762 2.162346 3.899815 3.422744 6.431258 6.863718 4.752366 2.720769 2.166999 3.725239 3.726128 0.000000 3.058207 5.767120 4.241682 6.406465 5.531033 2.176194 3.452957 2.934300 4.537044 6.562873 7.733388 1.094426 3.974924 5.932573 6.616700 8.239687 7.760022 2.200896 3.468639 8.663893 6.482453 5.451061 6.174532 7.016031 5.148254 0.000000 5.768787 3.074529 4.245712 5.924516 5.497589 3.452750 2.176738 4.542145 2.939924 6.646795 7.328762 3.974969 1.094465 7.087294 8.115398 8.303917 8.669941 3.468621 2.200571 7.353321 8.893407 6.314367 5.606318 5.741991 6.860894 5.069306 0.000000 7.274994 6.976558 6.548217 4.601316 5.927596 7.947204 7.868684 7.144904 6.998912 3.431377 2.161709 8.932589 8.791394 3.901530 3.440750 1.097196 2.174805 9.756694 9.693301 2.742108 4.729194 6.159123 6.661812 4.698626 4.996931 9.215159 8.973503 0.000000 6.610312 7.892808 6.744647 5.345256 6.299826 7.728669 8.084923 6.854619 7.509179 3.932174 3.457256 8.450305 9.103681 3.434705 2.180814 2.180383 1.096071 9.429927 9.724634 4.733068 2.770023 6.156970 7.257593 5.871410 4.330003 8.440508 9.562110 2.503422 0.000000 5.354434 6.364328 5.723884 7.953610 7.196115 3.410407 3.894441 4.790128 5.369836 8.223069 9.204727 2.180279 3.453967 7.860649 8.537495 9.761028 9.470510 1.095200 2.175309 9.889812 8.570363 7.418489 7.688649 8.312903 7.259629 2.536135 4.365498 10.610874 10.128883 0.000000 6.357946 5.366633 5.724924 7.767464 7.183052 3.893552 3.410797 5.371105 4.791941 8.255843 9.040351 3.453801 2.180135 8.317085 9.150737 9.787594 9.850634 2.175302 1.095229 9.353497 9.574238 7.747151 7.471131 7.817329 7.924956 4.365731 2.535337 10.508486 10.607337 2.491196 0.000000 6.810166 5.005971 5.233057 2.869500 4.216636 7.283462 6.831934 6.392292 5.497683 2.900102 2.189127 8.593707 7.804960 4.239169 4.908557 3.291968 4.518863 9.388917 9.043392 1.108826 6.397908 4.788251 4.398142 2.359628 5.017840 9.106603 7.757514 3.515003 5.414366 10.426377 9.875347 0.000000 6.510885 4.099368 4.732511 2.894965 4.206587 6.428225 5.800915 5.856809 4.637454 2.909472 2.194773 7.669164 6.575740 4.246801 4.920208 3.297048 4.528028 8.270265 7.792862 1.110023 6.417563 5.005654 4.533249 2.228885 5.016627 8.302969 6.444897 3.514984 5.421887 9.288150 8.532260 1.787171 0.000000 7.571057 5.837147 6.134822 3.966728 5.402202 7.854412 7.398196 7.135355 6.269752 3.477970 2.170010 9.042994 8.225208 4.638997 4.885796 2.646272 4.058796 9.733250 9.369272 1.102818 6.381452 5.968180 5.804139 3.548447 5.616167 9.555842 8.153025 2.369981 4.732476 10.709716 10.123532 1.782059 1.778348 0.000000 5.003740 8.075889 6.142012 5.436259 5.703918 6.950398 7.774273 5.801216 7.340317 4.342372 4.886749 7.509818 9.003779 3.061652 2.178988 4.358879 3.102945 8.776548 9.443033 6.376291 1.107712 5.029676 6.675847 6.346567 3.137892 7.156917 9.728641 5.200359 3.232094 9.383874 10.459134 6.715692 7.005682 6.845996 0.000000 5.453009 8.169814 6.450846 5.876835 6.306418 6.894881 7.662003 6.041397 7.424600 4.624542 4.910376 7.304770 8.721787 3.425550 2.181102 4.107371 2.713940 8.407003 9.047434 6.404481 1.104442 5.869378 7.372613 6.680926 3.724030 6.996882 9.430166 4.810074 2.512168 8.936553 9.975173 7.011175 6.910482 6.729762 1.781624 0.000000 3.769040 7.144088 5.136444 5.072713 5.124520 5.471753 6.407013 4.523245 6.243673 4.113356 4.903113 5.873268 7.555461 2.713258 2.182168 4.596211 3.422127 7.103871 7.847547 6.397355 1.104428 4.557448 6.186009 5.997572 2.480491 5.491183 8.361413 5.547171 3.752580 7.657664 8.841759 6.881840 6.761970 6.991500 1.780120 1.789249 0.000000 C17H16N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,18,19,12,13,17,16,14,5,15,11,6,7,10,8,9,4,3,1,2/E:(3,4)(5,6)(13,14)(16,17)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s4;s10;s6;s7;s10;s14;s11;s15s16;s12;s13s18;s11;s15;s5;s5;s4;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5174502 0.1891580 0.1625732 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= 12561 NPrTT= 64750 LenC2= 11033 LenP2D= 35251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.60D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.805826581752 -915.912860256002 -0.107033674249 -916.034987806909 -0.122127550908 -915.402138650077 0.632849156833 -916.174086618688 -0.771947968612 -916.211769173080 -0.037682554392 -916.214306206005 -0.002537032925 -916.214371493682 -0.000065287677 -916.214421891438 -0.000050397756 -916.214480070078 -0.000058178640 -916.214479591735 0.000000478343 -916.214480417076 -0.000000825341 -916.214480469475 -0.000000052399 -916.214480526420 -0.000000056945 -916.214480529347 -0.000000002927 -916.214480529589 -0.000000000242 -916.214480529616 -0.000000000026 -916.214480529640 -0.000000000025 -916.214480530 18 9.116893374976e+02 -5.267415950632e+03 1.872564063345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468260. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.37D+02 1.46D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 3.63D+02 5.20D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.09D+00 1.15D-01. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.98D-04 2.99D-03. 84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 8.46D-08 2.12D-05. 9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.09D-12 2.98D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.38D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.695 -3.349 229.139 9.899 7.165 143.244 379.177 2.123 539.304 23.366 41.082 277.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3338S 2018-01-31T20:43:19.000+01:00 -18.77695 -18.77686 -14.05898 -14.01239 -10.03435 -10.03363 -9.98214 -9.94664 -9.94635 -9.94232 -9.94212 -9.94098 -9.94069 -9.93592 -9.89929 -9.89866 -9.89041 -9.88895 -9.88193 -9.87987 -9.87814 -0.99310 -0.97543 -0.89683 -0.85482 -0.81092 -0.76128 -0.73246 -0.71409 -0.70119 -0.66934 -0.64179 -0.63861 -0.62422 -0.58930 -0.57714 -0.56774 -0.53722 -0.52365 -0.52023 -0.47824 -0.46911 -0.46120 -0.44754 -0.44042 -0.42602 -0.41742 -0.41482 -0.40775 -0.39549 -0.39233 -0.38754 -0.37333 -0.37118 -0.36410 -0.35720 -0.35621 -0.35094 -0.34577 -0.34313 -0.34129 -0.33830 -0.31800 -0.30857 -0.29347 -0.28423 -0.26455 -0.26104 -0.26016 -0.24966 -0.24530 -0.23128 -0.19890 -0.16614 -0.12837 -0.08308 -0.02700 -0.01845 -0.00941 0.00702 0.06139 0.07975 0.08312 0.09297 0.09746 0.10486 0.10932 0.11212 0.11619 0.11919 0.12367 0.12609 0.13269 0.14452 0.15384 0.15778 0.16033 0.16577 0.17092 0.17259 0.17661 0.18224 0.18493 0.18787 0.18894 0.21100 0.21284 0.21983 0.23031 0.23732 0.24250 0.25050 0.25373 0.26139 0.26309 0.26511 0.26917 0.27455 0.28329 0.28972 0.29525 0.30058 0.30110 0.31094 0.31647 0.32675 0.32990 0.33485 0.33771 0.34553 0.35075 0.35534 0.35813 0.36576 0.37161 0.38452 0.38680 0.39186 0.39487 0.40368 0.41191 0.41618 0.42202 0.42459 0.42768 0.42959 0.43541 0.44050 0.44301 0.45144 0.45527 0.46391 0.47852 0.48872 0.50516 0.51616 0.52251 0.52480 0.55370 0.57614 0.58500 0.58897 0.59288 0.60701 0.62428 0.62963 0.63540 0.64931 0.65905 0.67059 0.69575 0.70274 0.72798 0.73912 0.74850 0.76470 0.77528 0.79065 0.79382 0.80390 0.81634 0.86430 0.87743 0.88283 0.89414 0.90394 0.91952 0.93012 0.95562 0.96799 0.98084 0.98418 0.98792 1.03197 1.03563 1.06928 1.07333 1.07855 1.08380 1.09111 1.10096 1.11245 1.12274 1.12957 1.14414 1.15486 1.16214 1.19032 1.20339 1.20718 1.23468 1.26923 1.29691 1.34574 1.37645 1.43340 1.44944 1.49075 1.59994 1.67286 1.73164 22.23848 22.32250 22.46110 22.52210 22.53801 22.55373 22.56437 22.57321 22.60340 22.64019 22.65428 22.65926 22.66594 22.70168 22.73013 22.76404 22.82223 31.49550 31.54865 41.52619 41.55141 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.209130 -0.211171 -0.213440 -0.381875 -0.463954 0.188930 0.190160 0.109253 0.102511 0.324147 0.296221 -0.353383 -0.353417 -0.528002 0.460944 -0.390003 -0.443616 -0.209843 -0.209450 -0.846955 -0.820888 0.259319 0.268060 0.328816 0.262551 0.270178 0.269359 0.221699 0.227919 0.239894 0.239525 0.230611 0.226198 0.236928 0.232003 0.218210 0.231695 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 O O N N C C C C C C C C C C C C C C C C C -0.209130 -0.211171 -0.213440 -0.053060 0.063425 0.188930 0.190160 0.109253 0.102511 0.324147 0.296221 -0.083205 -0.084059 -0.265451 0.460944 -0.168305 -0.215697 0.030051 0.030075 -0.153218 -0.138981 0.00000 -1.26218854e+00 -4.93669786e-02 -4.67713861e-01 2.34695259e+02 -3.34928603e+00 2.29138833e+02 9.89878892e+00 7.16463221e+00 1.43243616e+02 -8.5306 -6.6757 -0.0007 -0.0004 0.0002 3.0725 19.9125 29.8371 39.7178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8668 29.5985 39.7068 42.6786 77.8742 115.5238 130.3378 138.7430 157.0220 180.7624 184.3418 228.5724 240.9746 264.3226 281.7374 313.7591 324.2335 347.2011 395.0633 413.0586 448.4496 452.2387 454.5611 485.2098 506.7677 523.0375 552.6326 569.7811 589.3112 616.2992 659.3663 681.6233 695.4089 707.3518 725.2141 729.2071 755.8148 787.3163 797.3206 805.4799 841.0924 880.0475 907.0455 910.8003 917.4974 936.1549 971.5269 974.8996 999.0781 1007.0045 1012.4248 1018.6957 1041.7799 1046.7774 1072.0069 1081.1777 1129.1454 1160.9114 1163.1845 1172.0091 1182.9139 1192.8773 1220.8393 1269.0409 1283.2024 1292.1385 1319.8619 1327.5642 1376.6888 1394.2027 1395.6372 1396.8285 1416.7403 1433.8065 1452.0431 1453.6077 1458.7324 1464.9698 1473.6801 1474.5538 1479.0257 1490.8758 1530.7755 1593.7360 1613.8953 1616.0039 1625.3120 1629.2957 1673.0503 2948.3221 2972.5588 3015.4836 3033.3511 3053.1232 3081.8477 3082.6176 3094.6850 3113.5566 3132.3202 3140.1860 3141.5993 3153.3896 3164.7801 3174.9566 3569.7391 5.7442 4.1998 5.2007 1.0284 6.4400 4.2914 3.4828 5.0543 5.9051 5.7045 1.1228 3.7762 6.2646 3.8814 2.6773 3.2203 6.6877 3.5334 3.3057 3.2127 3.3135 3.3912 4.7235 1.5581 3.1292 7.1608 3.9114 3.8063 3.9864 6.5449 4.7860 6.6357 5.3541 4.9701 3.1378 3.2190 3.8885 5.1975 1.7397 1.2612 5.6960 1.4003 1.4036 5.0837 3.2789 1.3412 2.0041 1.4152 1.6550 1.3485 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