Gaussian 09 GINC-KIMIK2035 CBGUSER 000026226 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 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,6,7,14,16,13,10,12,5,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:36OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s13;s14;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16808.inp" -scrdir="/scratch/" chk=000026226.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 000026226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 11 33 15 35 17 36 5 10 27 6 7 18 8 19 20 9 21 22 9 23 24 25 26 11 28 29 12 30 13 14 15 31 16 32 17 17 34 1.4269 0.9724 1.3624 0.973 1.3622 0.9726 1.4518 1.4579 1.0195 1.524 1.524 1.099 1.5264 1.0976 1.0946 1.5264 1.0943 1.0977 1.5312 1.0947 1.0962 1.0961 1.0946 1.5337 1.0982 1.0952 1.513 1.0973 1.3842 1.3842 1.3948 1.0861 1.3948 1.0861 1.3948 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 17 5 5 10 4 4 4 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 11 11 28 1 1 1 10 10 12 11 11 13 12 12 15 12 12 16 2 2 13 14 14 17 3 3 15 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 35 36 10 27 27 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 28 29 28 29 29 10 12 30 12 30 30 13 14 14 15 31 31 16 32 32 13 17 17 17 34 34 15 16 16 107.4983 108.3171 109.0162 111.0897 109.8954 109.8389 112.7572 112.7584 110.1861 102.3402 108.6345 109.8589 103.6457 111.0338 112.6963 109.4845 112.1604 107.8029 103.6607 113.5267 111.2423 110.7721 109.5119 108.0632 106.0329 111.3482 110.3895 111.8628 109.7602 107.4714 106.0344 110.445 111.3329 109.7416 111.8414 107.4709 110.8319 110.0842 112.3849 108.3993 109.3374 105.6051 110.2603 108.2154 106.8636 111.4881 109.5864 110.3124 119.2072 119.2437 121.5491 119.2279 121.5411 119.2255 119.2257 121.4434 119.3309 119.4581 120.5414 120.0004 119.997 119.234 120.769 120.562 119.4381 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 33 33 33 35 35 36 36 10 10 10 27 27 27 5 5 5 27 27 27 4 4 4 7 7 7 18 18 18 4 4 4 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 28 28 28 29 29 29 1 1 10 10 30 30 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 2 2 13 13 14 14 34 34 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 15 15 17 17 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 12 30 13 17 15 16 6 7 18 6 7 18 11 28 29 11 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 1 12 30 1 12 30 1 12 30 13 14 13 14 13 14 15 31 15 31 16 32 16 32 2 17 2 17 17 34 17 34 3 16 3 16 3 15 3 15 -57.501 -179.6781 61.5302 -179.9669 -0.0647 179.9871 0.0111 -179.5406 -64.2443 58.8984 58.6968 173.9931 -62.8641 178.7964 -61.2892 56.121 -59.4081 60.5063 177.9164 162.3952 44.9371 -76.12 40.9828 -76.4753 162.4676 -75.1689 167.373 46.3159 -162.3584 77.3845 -44.7606 -40.9468 -161.2039 76.651 74.3169 -45.9402 -168.0853 -25.3709 -147.2628 93.4512 93.1629 -28.729 -148.0151 -147.2143 90.8938 -28.3923 25.2729 -93.5574 147.1307 147.3828 28.5525 -90.7594 -93.5238 147.6459 28.334 0.0612 119.3546 -121.4707 121.6235 -119.0831 0.0916 -119.1752 0.1182 119.2929 179.7702 -60.004 62.4115 58.8539 179.0797 -58.5047 -55.8029 64.4229 -173.1615 63.6218 -116.3485 -57.8001 122.2296 -179.7974 0.2324 -179.972 -0.8278 -0.0025 179.1417 179.9623 -0.0617 -0.0072 179.9688 179.914 0.0112 0.7498 -179.153 0.0083 179.9868 -179.9683 0.0102 0.1123 -179.9119 -179.9859 -0.0101 179.9764 0.0003 -0.0017 -179.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8879 LenP2D= 28832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.28D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00208 0.00308 0.00477 0.00516 0.00584 0.01050 0.01785 0.01871 0.01962 0.02116 0.02158 0.02164 0.02173 0.02190 0.02198 0.02215 0.02221 0.02242 0.02345 0.02364 0.04202 0.04272 0.04454 0.04554 0.04640 0.05018 0.05224 0.05338 0.05606 0.05634 0.05698 0.05840 0.06316 0.06649 0.07020 0.07158 0.07267 0.07329 0.08110 0.09009 0.09233 0.09473 0.11285 0.11911 0.12812 0.13059 0.15612 0.15799 0.15914 0.15991 0.16077 0.16647 0.18380 0.19832 0.20220 0.20577 0.21721 0.22853 0.23252 0.23987 0.24467 0.25117 0.25232 0.27405 0.27613 0.28829 0.28993 0.29265 0.29709 0.30512 0.33340 0.33748 0.33888 0.33982 0.34037 0.34084 0.34128 0.34167 0.34233 0.34277 0.34297 0.34358 0.34395 0.35170 0.35239 0.35398 0.36044 0.37990 0.39433 0.42749 0.43585 0.44154 0.45495 0.46771 0.48432 0.49543 0.50251 0.52642 0.52866 0.52995 0.53304 RFO step: Lambda=-6.78681891D-09. 1 2 3 0.00292454 0.00000358 0.00000000 0.00000193 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.78163 1.87175 2.64870 1.87735 2.68173 1.86420 2.79740 2.78329 1.94705 2.92469 2.93106 2.11900 2.94090 2.09294 2.09049 2.93932 2.08740 2.09134 2.96747 2.08694 2.08904 2.08932 2.08686 2.94641 2.12449 2.08526 2.88069 2.10646 2.67589 2.67764 2.65695 2.06316 2.67339 2.06645 2.68118 2.65791 2.07432 1.89922 1.89406 1.94859 2.02862 1.94175 1.94397 1.94935 1.98010 1.95200 1.78837 1.89487 1.89056 1.82724 1.88033 1.97243 1.93373 1.96570 1.88309 1.82069 1.98137 1.87815 1.95860 1.94371 1.88058 1.84439 1.94138 1.93141 1.95531 1.92760 1.86504 1.84767 1.93037 1.94217 1.92430 1.95607 1.86446 1.94475 1.96583 1.90559 1.88320 1.89654 1.86515 1.91253 1.87565 1.91088 1.97585 1.88061 1.90790 2.09915 2.09461 2.08929 2.09501 2.09802 2.09001 2.10088 2.08856 2.09327 2.09514 2.09464 2.09340 2.08505 2.09753 2.10060 1.99235 2.18809 2.10273 -0.83754 -2.99118 1.22153 -3.13112 0.00557 -3.12611 0.01032 3.06462 -1.20796 0.93686 0.81518 2.82579 -1.31258 2.89895 -1.26503 0.80399 -1.13587 0.98334 3.05235 2.81248 0.75331 -1.32533 0.68713 -1.37204 2.83250 -1.31037 2.91364 0.83500 -2.79919 1.34661 -0.73285 -0.69497 -2.83236 1.37137 1.30568 -0.83171 -2.91116 -0.41626 -2.54213 1.67069 1.60617 -0.51971 -2.59007 -2.56598 1.59133 -0.47903 0.43896 -1.64543 2.56828 2.59120 0.50681 -1.56266 -1.58202 2.61677 0.54730 -0.01490 2.07348 -2.13529 2.10198 -2.09283 -0.01842 -2.10436 -0.01598 2.05843 2.84217 -1.34762 0.76432 0.67557 2.76896 -1.40228 -1.34071 0.75268 2.86462 0.25961 -2.89921 -1.85472 1.26965 2.33200 -0.82681 3.11950 -0.04042 -0.00493 3.11834 -3.11839 -0.00968 0.00608 3.11478 3.13881 0.00212 0.01546 -3.12123 -0.00438 3.14076 -3.11300 0.03214 -0.00041 -3.13711 3.13629 -0.00042 -3.13459 0.00154 0.00345 3.13958 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00004 0.00008 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00010 -0.00008 -0.00010 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00004 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-0.00005 -0.00002 0.00001 -0.00006 -0.00032 -0.00031 0.00007 0.00006 0.00003 0.00038 0.00037 0.00034 0.00096 0.00093 0.00091 0.00069 0.00065 0.00064 -0.00038 -0.00044 -0.00036 -0.00034 -0.00040 -0.00031 -0.00039 -0.00045 -0.00037 -0.00022 -0.00019 -0.00023 -0.00025 -0.00022 -0.00026 -0.00016 -0.00014 -0.00017 0.00079 0.00084 0.00086 0.00083 0.00088 0.00090 0.00078 0.00084 0.00085 0.00073 0.00082 0.00080 0.00072 0.00081 0.00079 0.00070 0.00079 0.00077 -0.00093 -0.00102 -0.00099 -0.00099 -0.00109 -0.00106 -0.00104 -0.00114 -0.00111 -0.00036 -0.00029 -0.00023 -0.00026 -0.00019 -0.00013 -0.00036 -0.00029 -0.00023 -0.00076 -0.00039 -0.00082 -0.00046 -0.00087 -0.00051 0.00033 0.00037 -0.00004 0.00001 -0.00033 -0.00042 0.00003 -0.00006 -0.00003 0.00004 -0.00007 0.00000 -0.00003 -0.00003 0.00006 0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00007 0.00016 0.00005 -0.00002 -0.00008 -0.00001 0.00007 0.00000 0.00000 -0.00007 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00012 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00025 -0.00011 -0.00020 0.00000 -0.00006 -0.00004 -0.00001 0.00009 0.00002 0.00010 -0.00003 -0.00001 0.00001 0.00000 -0.00006 -0.00010 0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00010 -0.00004 0.00001 -0.00002 -0.00007 -0.00009 0.00010 -0.00005 0.00009 0.00003 -0.00008 -0.00011 0.00000 0.00006 0.00011 0.00004 0.00002 0.00001 -0.00012 0.00014 -0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00004 -0.00002 -0.00002 -0.00033 -0.00052 -0.00045 -0.00002 -0.00010 -0.00038 -0.00034 0.00016 0.00012 0.00007 0.00077 0.00073 0.00068 0.00130 0.00124 0.00121 0.00073 0.00067 0.00064 -0.00041 -0.00045 -0.00035 -0.00034 -0.00038 -0.00028 -0.00040 -0.00044 -0.00034 -0.00042 -0.00040 -0.00046 -0.00045 -0.00043 -0.00048 -0.00034 -0.00032 -0.00038 0.00099 0.00107 0.00107 0.00101 0.00108 0.00109 0.00094 0.00102 0.00102 0.00105 0.00120 0.00116 0.00105 0.00121 0.00117 0.00105 0.00120 0.00116 -0.00125 -0.00143 -0.00137 -0.00134 -0.00152 -0.00146 -0.00138 -0.00156 -0.00150 -0.00090 -0.00078 -0.00073 -0.00075 -0.00063 -0.00058 -0.00087 -0.00076 -0.00071 -0.00328 -0.00271 -0.00339 -0.00283 -0.00342 -0.00286 0.00052 0.00068 -0.00004 0.00012 -0.00052 -0.00076 0.00004 -0.00020 -0.00002 0.00006 -0.00017 -0.00010 -0.00006 -0.00003 0.00019 0.00021 0.00004 0.00000 -0.00004 -0.00007 0.00003 0.00007 0.00001 0.00005 2.78160 1.87173 2.64871 1.87735 2.68175 1.86420 2.79747 2.78345 1.94709 2.92467 2.93098 2.11899 2.94097 2.09295 2.09048 2.93925 2.08740 2.09136 2.96750 2.08694 2.08904 2.08934 2.08686 2.94636 2.12446 2.08525 2.88081 2.10648 2.67591 2.67767 2.65697 2.06314 2.67339 2.06643 2.68116 2.65791 2.07432 1.89923 1.89410 1.94856 2.02837 1.94164 1.94376 1.94935 1.98005 1.95196 1.78837 1.89496 1.89058 1.82734 1.88029 1.97242 1.93374 1.96570 1.88304 1.82059 1.98142 1.87821 1.95862 1.94370 1.88057 1.84441 1.94131 1.93151 1.95527 1.92761 1.86503 1.84759 1.93028 1.94227 1.92425 1.95615 1.86449 1.94468 1.96572 1.90559 1.88325 1.89665 1.86519 1.91254 1.87566 1.91076 1.97599 1.88057 1.90789 2.09917 2.09462 2.08927 2.09502 2.09800 2.09002 2.10087 2.08850 2.09334 2.09512 2.09464 2.09341 2.08507 2.09748 2.10063 1.99240 2.18806 2.10271 -0.83788 -2.99170 1.22108 -3.13115 0.00547 -3.12649 0.00998 3.06478 -1.20784 0.93693 0.81595 2.82652 -1.31190 2.90025 -1.26379 0.80520 -1.13514 0.98400 3.05299 2.81207 0.75286 -1.32568 0.68679 -1.37243 2.83222 -1.31077 2.91320 0.83466 -2.79960 1.34621 -0.73331 -0.69542 -2.83279 1.37088 1.30534 -0.83203 -2.91154 -0.41526 -2.54106 1.67176 1.60717 -0.51862 -2.58898 -2.56504 1.59234 -0.47802 0.44001 -1.64423 2.56944 2.59225 0.50802 -1.56149 -1.58098 2.61798 0.54846 -0.01615 2.07205 -2.13666 2.10063 -2.09435 -0.01988 -2.10574 -0.01754 2.05693 2.84128 -1.34840 0.76359 0.67482 2.76833 -1.40286 -1.34159 0.75192 2.86391 0.25633 -2.90192 -1.85812 1.26682 2.32858 -0.82967 3.12002 -0.03974 -0.00496 3.11846 -3.11891 -0.01044 0.00612 3.11458 3.13879 0.00217 0.01529 -3.12133 -0.00444 3.14073 -3.11281 0.03236 -0.00037 -3.13711 3.13625 -0.00049 -3.13455 0.00161 0.00346 3.13962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.012543 0.002924 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.442330e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 11 33 15 35 17 36 5 10 27 6 7 18 8 19 20 9 21 22 9 23 24 25 26 11 28 29 12 30 13 14 15 31 16 32 17 17 34 1.472 0.9905 1.4016 0.9935 1.4191 0.9865 1.4803 1.4729 1.0303 1.5477 1.5511 1.1213 1.5563 1.1075 1.1062 1.5554 1.1046 1.1067 1.5703 1.1044 1.1055 1.1056 1.1043 1.5592 1.1242 1.1035 1.5244 1.1147 1.416 1.4169 1.406 1.0918 1.4147 1.0935 1.4188 1.4065 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 15 17 5 5 10 4 4 4 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 11 11 28 1 1 1 10 10 12 11 11 13 12 12 15 12 12 16 2 2 13 14 14 17 3 3 15 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 35 36 10 27 27 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 28 29 28 29 29 10 12 30 12 30 30 13 14 14 15 31 31 16 32 32 13 17 17 17 34 34 15 16 16 108.817 108.5219 111.646 116.2312 111.2539 111.381 111.6893 113.4515 111.8411 102.4662 108.5683 108.3211 104.6929 107.7347 113.0121 110.7948 112.6264 107.8932 104.3178 113.5242 107.6103 112.2197 111.3662 107.7493 105.6756 111.2329 110.6616 112.0311 110.4434 106.8591 105.8636 110.6022 111.2781 110.2543 112.0743 106.8259 111.4261 112.6336 109.1821 107.8992 108.6636 106.8654 109.5797 107.4668 109.4856 113.208 107.7511 109.3145 120.2726 120.0125 119.7076 120.0353 120.2078 119.7486 120.3716 119.6658 119.9358 120.0429 120.0138 119.9427 119.4643 120.1796 120.3557 114.1535 125.3682 120.4776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 33 33 33 35 35 36 36 10 10 10 27 27 27 5 5 5 27 27 27 4 4 4 7 7 7 18 18 18 4 4 4 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 28 28 28 29 29 29 1 1 10 10 30 30 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 2 2 13 13 14 14 34 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 15 15 17 17 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 12 30 13 17 15 16 6 7 18 6 7 18 11 28 29 11 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 1 12 30 1 12 30 1 12 30 13 14 13 14 13 14 15 31 15 31 16 32 16 32 2 17 2 17 17 34 17 34 3 16 3 16 3 15 3 -47.9878 -171.3817 69.9886 -179.4001 0.319 -179.1128 0.5913 175.5897 -69.211 53.678 46.7063 161.9056 -75.2054 166.0978 -72.4807 46.065 -65.0804 56.3411 174.8869 161.1433 43.1614 -75.9357 39.3696 -78.6124 162.2905 -75.0789 166.9392 47.8421 -160.3816 77.1549 -41.9893 -39.8189 -162.2823 78.5735 74.8102 -47.6533 -166.7975 -23.8497 -145.6532 95.7237 92.0265 -29.777 -148.4001 -147.02 91.1764 -27.4466 25.1505 -94.2762 147.1518 148.465 29.0383 -89.5337 -90.6432 149.9301 31.3581 -0.8536 118.8017 -122.3433 120.4343 -119.9104 -1.0554 -120.5707 -0.9155 117.9395 162.8445 -77.2132 43.7925 38.7072 158.6495 -80.3448 -76.8172 43.1251 164.1308 14.8743 -166.1125 -106.2678 72.7453 133.614 -47.3728 178.7339 -2.3161 -0.2822 178.6678 -178.6705 -0.5547 0.3482 178.464 179.8406 0.1213 0.8857 -178.8336 -0.2509 179.9525 -178.3616 1.8418 -0.0233 -179.7433 179.6961 -0.024 -179.5986 0.0882 0.1977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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2.147781 7.317836 8.175796 9.162907 7.606565 9.831143 8.931273 6.629702 5.769772 4.402772 3.243985 4.633073 1.958619 3.844935 2.443791 8.879354 8.703319 9.982574 7.288560 6.841145 10.193674 10.771720 9.526534 8.854380 7.968784 7.465494 6.160942 6.460710 3.623474 5.708481 6.798501 4.555171 0.000000 6.992606 3.686277 0.986492 7.013111 7.747306 8.242635 7.158164 8.846577 8.218777 6.956753 6.256254 4.746703 4.437711 4.005186 3.236818 2.607312 2.004954 8.719229 7.484758 9.090973 7.268913 6.123807 8.886157 9.916950 9.073933 7.929677 7.562966 8.024579 6.662453 6.631568 5.377316 4.745081 7.941394 2.473728 3.109556 0.000000 0.7090215 0.2230307 0.1899446 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8769 LenP2D= 28402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.93D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.759067063758 -785.840082501416 -0.081015437658 -786.116484077386 -0.276401575970 -786.126952400694 -0.010468323308 -786.141745106683 -0.014792705988 -786.142956332336 -0.001211225653 -786.142999027578 -0.000042695242 -786.143005917982 -0.000006890404 -786.143133383594 -0.000127465612 -786.143133400542 -0.000000016948 -786.143133856629 -0.000000456087 -786.143134003131 -0.000000146502 -786.143134015982 -0.000000012851 -786.143134016346 -0.000000000364 -786.143134016450 -0.000000000104 -786.143134016450 0.000000000000 -786.143134016 16 7.836588363716e+02 -4.294122753424e+03 1.495380256025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60130295e-01 -2.53170688e-01 -1.29382804e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019189728 -0.006827238 0.022811658 0.002606445 0.010808845 0.025025280 -0.018318435 0.032719317 0.017320011 -0.007806345 0.004200760 0.003773405 -0.007327196 0.010539920 -0.006724344 0.001554935 0.000769895 -0.009029874 0.001123932 0.000436800 0.011872095 0.012998515 0.005719928 -0.008092736 0.006527147 0.005341345 0.011659890 -0.007371199 -0.006657512 -0.005796397 0.002891705 0.016561604 -0.008269316 0.019423446 -0.026607587 0.000200921 -0.004019715 0.008095074 0.009431348 -0.006907150 0.000891983 -0.014103446 0.007041860 -0.009542646 -0.000849220 0.002472518 -0.005214807 -0.004924185 0.011205175 -0.025417647 -0.020516745 0.012504974 -0.008417706 0.005225156 -0.007824542 -0.000494592 -0.000211928 0.001684624 -0.003156077 -0.007087220 -0.002436071 -0.003132409 0.005728009 -0.007435377 -0.000967675 -0.003903679 0.002390058 0.005199443 -0.002962169 0.006373632 -0.000892550 -0.002215912 0.004350130 -0.001320183 0.004880472 0.000500196 0.005004639 0.004046379 -0.002941037 -0.002714119 -0.010556634 0.008363692 -0.015448548 0.005076784 -0.002201444 0.006593485 0.001446725 0.002511102 0.001243613 -0.014246483 0.001281873 0.000156685 0.004517296 0.001998282 -0.004890543 -0.003269071 0.009261958 -0.015192669 0.006025490 -0.005224714 0.002903199 -0.006521206 -0.011785039 0.014818819 0.000215760 -0.008278210 0.004889152 -0.009976115 0.032719317 0.009723881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.166614874243 -786.166642942019 -0.000028067776 -786.166642963979 -0.000000021960 -786.166643026998 -0.000000063019 -786.166643059610 -0.000000032612 -786.166643062090 -0.000000002481 -786.166643062135 -0.000000000045 -786.166643062133 0.000000000002 -786.166643062 8 7.822900402943e+02 -4.237424673269e+03 1.467919828598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.799025 -18.773844 -18.759107 -13.984536 -9.958900 -9.954476 -9.952547 -9.924774 -9.924144 -9.903954 -9.901443 -9.891191 -9.890711 -9.890176 -9.888846 -9.886876 -9.883763 -0.977241 -0.947202 -0.928874 -0.828520 -0.767573 -0.743949 -0.692075 -0.666099 -0.648645 -0.635825 -0.610945 -0.576406 -0.552490 -0.535114 -0.509316 -0.499622 -0.492174 -0.464938 -0.459981 -0.434712 -0.425977 -0.420980 -0.410763 -0.401621 -0.387583 -0.375893 -0.371536 -0.364300 -0.361012 -0.348691 -0.332500 -0.321264 -0.317842 -0.307403 -0.300445 -0.295344 -0.292225 -0.286773 -0.286123 -0.282289 -0.273893 -0.270437 -0.269532 -0.220327 -0.203078 -0.174312 -0.172690 -0.021887 -0.012921 0.018650 0.041399 0.056041 0.076608 0.083299 0.093299 0.099979 0.104552 0.108116 0.112662 0.120819 0.124754 0.130857 0.144970 0.148765 0.154735 0.159516 0.165224 0.168869 0.175358 0.176703 0.180095 0.189392 0.203333 0.209560 0.217006 0.219454 0.230778 0.240901 0.244474 0.247121 0.263913 0.264531 0.268891 0.279109 0.285083 0.290044 0.295746 0.311632 0.314140 0.319934 0.329664 0.334978 0.340486 0.346186 0.358028 0.366355 0.371112 0.376020 0.384578 0.386516 0.394982 0.403938 0.410859 0.416521 0.418655 0.427578 0.432892 0.446614 0.451917 0.458636 0.465605 0.470876 0.490628 0.498564 0.512084 0.521994 0.538035 0.540807 0.553064 0.565536 0.582989 0.608649 0.636138 0.649220 0.661209 0.668981 0.683995 0.706508 0.713353 0.733711 0.766967 0.772955 0.780015 0.803513 0.837087 0.850333 0.856872 0.878690 0.883209 0.909962 0.917207 0.938825 0.943195 0.954081 0.969863 0.989259 1.001309 1.007631 1.014716 1.018651 1.040237 1.052276 1.057356 1.086481 1.103498 1.113955 1.126312 1.135638 1.152088 1.168452 1.187846 1.217240 1.221117 1.244688 1.288023 1.317764 1.356128 1.367317 1.466855 1.498793 1.579859 1.705546 1.749149 1.760863 22.293271 22.478672 22.534319 22.581137 22.597398 22.614896 22.617016 22.637237 22.663851 22.667756 22.692901 22.720136 22.796272 31.529117 41.510125 41.526400 41.541308 29.117485 29.117050 29.118256 22.048520 15.955883 15.959386 15.955617 15.959951 15.957691 15.954987 15.955058 15.954941 15.958991 15.957179 15.958680 15.953661 15.957309 2.510013 2.667909 2.506916 1.733789 1.585054 1.384224 1.718362 1.701453 1.628920 1.412633 1.640565 1.567833 1.562483 1.654842 1.362466 1.328420 1.567280 1.683996 1.374052 1.162434 1.174549 1.320826 1.512237 1.401171 1.242153 1.208504 1.252259 1.345200 0.992723 1.619591 1.542107 1.541275 1.746921 1.894075 1.958670 1.288478 1.317510 1.725192 1.394440 1.469559 1.794439 1.310171 1.401203 2.197065 1.427455 1.735287 1.737669 1.515088 1.683817 1.565869 1.536563 1.287730 1.730280 1.103931 1.110452 1.168679 1.249279 1.520867 1.416602 1.354931 1.874090 1.258252 1.251022 1.502511 1.420951 1.424171 1.324116 1.409437 1.584112 1.471013 1.300220 1.949675 1.490330 1.559526 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57.375207 57.398262 57.384165 80.071789 105.845975 105.848111 105.844993 7.822900402944D+02 PT4775.300S 2017-04-29T00:04:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.425276 -0.424157 -0.453922 -0.258606 -0.034299 -0.496160 -0.466240 -0.441714 -0.458927 -0.438475 -0.330898 0.747551 -0.507959 -0.521483 0.182407 -0.399678 0.141260 0.196056 0.222297 0.209728 0.222360 0.228218 0.216426 0.218342 0.219640 0.216972 0.228720 0.177632 0.246252 0.194162 0.261199 0.233766 0.333314 0.214420 0.376151 0.370922 0.00000 -9.95448 -9.95255 -9.92477 -9.92414 -9.90395 -9.90144 -9.89119 -9.89071 -9.89018 -9.88885 -9.88688 -9.88376 -0.97724 -0.94720 -0.92887 -0.82852 -0.76757 -0.74395 -0.69207 -0.66610 -0.64864 -0.63582 -0.61095 -0.57641 -0.55249 -0.53511 -0.50932 -0.49962 -0.49217 -0.46494 -0.45998 -0.43471 -0.42598 -0.42098 -0.41076 -0.40162 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0.27059 0.47423 0.14624 0.48030 0.15099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.473073 -0.441733 -0.490141 -0.324704 -0.026238 -0.480080 -0.443492 -0.423267 -0.431073 -0.426291 -0.195493 0.469095 -0.496863 -0.400304 0.196330 -0.345760 0.127286 0.190858 0.209385 0.207893 0.217896 0.219032 0.208352 0.215439 0.216800 0.207672 0.243014 0.174151 0.247319 0.195386 0.304303 0.248475 0.335677 0.215904 0.379534 0.368712 0.00000 1.43580391e+00 3.69256741e-01 -1.07693935e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6494 0.9386 -2.7373 4.6575 -103.0496 -89.1060 -102.2196 -16.1787 8.4707 -3.6253 -4.9245 9.0191 -4.0946 -16.1787 8.4707 -3.6253 -1.5612 8.8639 -21.5564 -10.8872 47.3663 -29.2318 2.3494 10.4143 -14.6850 8.2033 -5397.8355 -1229.7421 -701.8519 -202.3889 392.5418 -152.8282 27.8259 362.4991 94.7511 -1069.0043 -1041.1988 -308.0532 23.1828 150.2663 -48.4690 0 -786.1666431 7.207E-9 7.964E-6 -3.6612474,6.7054709,-3.0442235,-12.0285013,6.2977363,-2.6953087 C01 [X(C13H19N1O3)] 1.4358039 0.3692567 -1.0769394 @ 0.000000524 -0.000019352 -0.000021727 0.000001504 -0.000005208 -0.000014493 -0.000002470 -0.000008172 -0.000003911 -0.000000625 0.000007937 -0.000020450 0.000012926 0.000008505 0.000018385 -0.000006342 0.000014294 -0.000000575 0.000000257 -0.000004620 -0.000007292 0.000004790 -0.000001641 0.000014748 -0.000007211 0.000002341 0.000004928 -0.000009720 -0.000011570 0.000011436 0.000010309 0.000009330 -0.000014231 0.000014394 0.000010001 -0.000009928 -0.000010002 -0.000003673 0.000000051 -0.000002259 -0.000008302 -0.000004970 -0.000000611 -0.000005783 0.000006629 -0.000010092 0.000007691 -0.000000224 -0.000004336 -0.000002817 0.000006467 -0.000004460 -0.000001477 -0.000004655 0.000003731 0.000006179 -0.000001485 0.000003131 0.000007654 0.000006274 -0.000004006 -0.000001972 0.000006720 -0.000001148 -0.000000128 0.000005266 -0.000007888 0.000011314 0.000010299 0.000002953 0.000015046 0.000002371 -0.000002853 -0.000007408 0.000007824 0.000000842 0.000001790 0.000017271 0.000001640 0.000002084 -0.000003034 0.000005215 0.000001788 -0.000009886 0.000000798 -0.000005531 -0.000003394 0.000001063 -0.000002761 -0.000006986 0.000001112 -0.000008121 -0.000009135 -0.000000251 0.000008698 0.000007791 0.000006106 -0.000001422 -0.000007792 0.000002782 0.000001850 0.000003717 -0.000001497 -0.000015860 0.000004089 0.000001693 -0.000000682 0.000009903 218.1439999999999 AuxInfo=1/0/N:8,9,6,7,14,16,13,10,12,5,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:36OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s13;s14;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000026226 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,6,7,14,16,13,10,12,5,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:36OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s13;s14;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17826.inp" -scrdir="/scratch/" chk=000026226-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 000026226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000080 0.090770 0.028653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.0481265069 208 484 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:8,9,6,7,14,16,13,10,12,5,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:36OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s13;s14;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.925687 0.000000 6.337352 2.701824 0.000000 3.761324 6.693798 6.782606 0.000000 4.979979 7.604590 7.579185 1.480321 0.000000 6.257564 8.691866 8.250165 2.506010 1.547677 0.000000 5.498813 7.134592 7.000931 2.534689 1.551052 2.416079 0.000000 7.416885 9.424791 8.896133 3.778197 2.457448 1.556256 2.494100 0.000000 7.011186 8.535785 8.177812 3.787644 2.453229 2.491671 1.555420 1.570317 0.000000 2.477086 5.872377 6.526932 1.472851 2.507587 3.861367 3.160774 4.949378 4.610421 0.000000 1.471973 4.982275 5.760889 2.505611 3.857954 4.999619 4.431983 6.222317 5.933798 1.559173 0.000000 2.416089 3.725892 4.237116 3.204879 4.432630 5.458783 4.580122 6.546375 6.093724 2.574500 1.524395 0.000000 2.707500 2.432005 3.689589 4.447056 5.537458 6.679128 5.427174 7.623921 6.948867 3.559287 2.550535 1.416020 0.000000 3.738598 4.223619 3.775645 3.254617 4.372306 5.048732 4.443579 6.115847 5.806553 3.259519 2.548002 1.416945 2.449797 0.000000 4.106476 1.401630 2.382159 5.428146 6.401836 7.412387 6.046696 8.231620 7.474124 4.751112 3.841990 2.444380 1.405999 2.822010 0.000000 4.859131 3.729923 2.510540 4.512171 5.432601 5.990787 5.187420 6.862636 6.429729 4.540692 3.851345 2.456852 2.833991 1.414696 2.452678 0.000000 4.998332 2.442767 1.419113 5.451323 6.353402 7.108487 5.937535 7.886235 7.235186 5.149460 4.347167 2.822951 2.445668 2.436614 1.418821 1.406505 0.000000 5.154758 8.233409 8.478965 2.164213 1.121327 2.181270 2.180955 2.803487 2.792776 2.773910 4.275236 5.099824 6.120835 5.271619 7.106532 6.397028 7.224126 0.000000 6.290093 8.313979 7.587440 2.608309 2.160142 1.107537 2.775494 2.207353 3.017163 4.048020 4.905888 5.127412 6.389026 4.458742 6.985845 5.283460 6.503669 3.074799 0.000000 6.559999 9.465958 9.094753 2.938526 2.226583 1.106238 3.409891 2.229430 3.421706 4.274650 5.363439 6.033604 7.323900 5.686191 8.161102 6.736374 7.900293 2.485216 1.789768 0.000000 5.214953 6.758628 6.980508 2.986704 2.234634 3.411119 1.104604 3.425164 2.222370 3.089184 4.389614 4.550547 5.162189 4.701354 5.817812 5.418739 5.930858 2.490529 3.840105 4.308470 0.000000 5.445844 6.464106 6.036580 2.636873 2.160828 2.773622 1.106691 3.013416 2.213228 3.304316 4.256456 4.061832 4.899198 3.674627 5.330276 4.236988 5.035192 3.072842 2.678915 3.838113 1.786128 0.000000 8.222169 9.880020 9.055180 4.531900 3.370796 2.210523 3.262695 1.104361 2.233055 5.794984 6.941700 7.107699 8.197485 6.477644 8.668989 7.067766 8.153060 3.865435 2.408572 2.796147 4.249633 3.490778 0.000000 7.958985 10.315044 9.931827 4.401449 3.015015 2.204107 3.249630 1.105474 2.213738 5.491685 6.862829 7.361223 8.440267 7.048851 9.141441 7.879414 8.884403 2.957408 3.072404 2.421553 4.003157 3.969575 1.774773 0.000000 7.376476 9.081291 8.960820 4.400853 2.996896 3.233011 2.202723 2.211422 1.105623 5.018543 6.457703 6.746740 7.511725 6.639554 8.106189 7.309477 8.010660 2.926284 3.962959 3.979843 2.417872 3.080728 2.964309 2.339252 0.000000 7.671698 8.572567 7.971143 4.556269 3.374976 3.274305 2.210324 2.233568 1.104321 5.362480 6.558349 6.479770 7.238545 6.044944 7.564771 6.434318 7.189424 3.857663 3.513941 4.261114 2.778993 2.424140 2.399661 2.955912 1.774480 0.000000 3.992543 7.335574 7.374156 1.030332 2.087756 2.642120 3.413316 4.118700 4.468839 2.082633 2.774991 3.670922 5.005610 3.661872 6.034786 4.985966 6.022905 2.579222 2.698955 2.693145 3.951480 3.528575 4.813237 4.632031 5.080252 5.280488 0.000000 2.550021 6.637796 7.546971 2.169707 2.926250 4.286410 3.775823 5.343608 5.079706 1.124230 2.184578 3.489487 4.330457 4.316414 5.622930 5.621846 6.165342 2.754435 4.687558 4.490205 3.588800 4.170536 6.293178 5.680764 5.291768 5.958941 2.469245 0.000000 2.853388 5.421627 6.181204 2.110676 2.669770 4.148052 2.753007 4.945030 4.261232 1.103470 2.179411 2.689432 3.349835 3.413552 4.416817 4.474235 4.886896 2.930942 4.369057 4.765367 2.361770 2.898626 5.796467 5.527852 4.588014 4.908322 2.981153 1.789236 0.000000 2.122233 5.729983 6.241933 2.616242 4.084781 4.967479 4.934211 6.356096 6.337275 2.175621 1.114689 2.165725 3.342600 2.762846 4.527463 4.128894 4.837587 4.531537 4.785259 5.148271 5.095929 4.745409 7.012417 6.971697 6.933172 7.000555 2.462506 2.632217 3.070387 0.000000 2.315263 2.662772 4.547980 4.893448 5.963114 7.241148 5.908468 8.178817 7.449191 3.739685 2.759501 2.180085 1.091778 3.441279 2.166142 3.925637 3.434269 6.372521 7.086901 7.828367 5.484960 5.547875 8.852460 8.905931 7.883110 7.821057 5.432258 4.265203 3.497547 3.634081 0.000000 4.137060 5.316883 4.678447 2.729295 3.838933 4.263303 4.156495 5.446190 5.396366 3.188265 2.745697 2.176532 3.439056 1.093518 3.915262 2.177415 3.428102 4.800738 3.580206 4.813255 4.644802 3.437002 5.755321 6.367178 6.295739 5.700783 2.949174 4.213555 3.568887 2.634796 4.343844 0.000000 0.990489 5.865740 7.303403 3.848982 4.967212 6.258957 5.657782 7.423230 7.096889 2.558871 2.021956 3.278301 3.672699 4.519081 5.076478 5.729081 5.950993 4.938240 6.437726 6.433165 5.356275 5.786340 8.302896 7.837796 7.358240 7.865843 3.962302 2.189559 3.063673 2.447194 3.218396 4.752684 0.000000 5.850746 4.618009 2.790577 4.990765 5.778881 6.069567 5.500522 6.867212 6.556550 5.293222 4.730109 3.451525 3.931671 2.183479 3.449031 1.097681 2.177987 6.825735 5.219398 6.819491 5.894719 4.465277 6.899898 7.929471 7.523818 6.440526 5.394720 6.395676 5.267920 4.861636 5.023298 2.512397 6.680232 0.000000 5.843517 0.993452 2.147781 7.317836 8.175797 9.162907 7.606565 9.831143 8.931273 6.629701 5.769772 4.402772 3.243985 4.633073 1.958619 3.844935 2.443791 8.879354 8.703320 9.982574 7.288561 6.841145 10.193675 10.771721 9.526535 8.854381 7.968785 7.465494 6.160942 6.460710 3.623474 5.708481 6.798501 4.555171 0.000000 6.992606 3.686277 0.986492 7.013112 7.747306 8.242635 7.158164 8.846577 8.218777 6.956753 6.256253 4.746703 4.437710 4.005186 3.236818 2.607312 2.004954 8.719229 7.484758 9.090973 7.268914 6.123807 8.886158 9.916950 9.073933 7.929678 7.562966 8.024580 6.662453 6.631567 5.377316 4.745081 7.941394 2.473728 3.109556 0.000000 C13H19NO3 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 0 218.1439999999999 AuxInfo=1/0/N:8,9,6,7,14,16,13,10,12,5,17,15,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:36OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s4;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s11;s13;s14;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7090215 0.2230306 0.1899445 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= 9870 NPrTT= 49869 LenC2= 8769 LenP2D= 28402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.93D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.822447355869 -785.892867958861 -0.070420602992 -786.142023550986 -0.249155592124 -786.153052357629 -0.011028806643 -786.165018020554 -0.011965662925 -786.166381722748 -0.001363702195 -786.166429275165 -0.000047552417 -786.166434794646 -0.000005519481 -786.166567612057 -0.000132817410 -786.166567611634 0.000000000422 -786.166567951434 -0.000000339800 -786.166568102757 -0.000000151322 -786.166568109952 -0.000000007195 -786.166568110368 -0.000000000416 -786.166568110436 -0.000000000068 -786.166568110443 -0.000000000006 -786.166568110 16 7.822905356086e+02 -4.237425396050e+03 1.467920165824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812834. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 2.46D+02 6.75D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 6.39D+01 1.55D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 2.30D-01 5.56D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.34D-04 1.63D-03. 59 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.59D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 1.60D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 5.82D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.424 -14.138 161.215 19.935 10.817 123.649 288.118 -37.698 287.095 60.545 34.406 228.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2331.100S 2017-04-29T00:14:21.000+02:00 -18.79902 -18.77383 -18.75909 -13.98454 -9.95890 -9.95446 -9.95254 -9.92478 -9.92413 -9.90394 -9.90142 -9.89117 -9.89072 -9.89018 -9.88885 -9.88686 -9.88377 -0.97724 -0.94719 -0.92886 -0.82852 -0.76755 -0.74395 -0.69207 -0.66610 -0.64865 -0.63583 -0.61095 -0.57640 -0.55249 -0.53511 -0.50932 -0.49962 -0.49216 -0.46493 -0.45998 -0.43471 -0.42598 -0.42098 -0.41076 -0.40162 -0.38758 -0.37590 -0.37153 -0.36430 -0.36102 -0.34869 -0.33250 -0.32126 -0.31784 -0.30740 -0.30044 -0.29535 -0.29222 -0.28677 -0.28613 -0.28229 -0.27389 -0.27044 -0.26953 -0.22032 -0.20308 -0.17431 -0.17269 -0.02189 -0.01292 0.01866 0.04141 0.05604 0.07663 0.08330 0.09330 0.09998 0.10456 0.10813 0.11266 0.12082 0.12476 0.13085 0.14497 0.14876 0.15474 0.15952 0.16523 0.16888 0.17537 0.17671 0.18010 0.18940 0.20334 0.20956 0.21701 0.21946 0.23078 0.24090 0.24449 0.24713 0.26391 0.26453 0.26889 0.27915 0.28509 0.29009 0.29576 0.31163 0.31416 0.31996 0.32967 0.33499 0.34045 0.34619 0.35805 0.36635 0.37112 0.37604 0.38459 0.38653 0.39500 0.40394 0.41093 0.41649 0.41882 0.42763 0.43291 0.44661 0.45196 0.45870 0.46563 0.47089 0.49063 0.49859 0.51211 0.52204 0.53804 0.54085 0.55307 0.56554 0.58301 0.60865 0.63614 0.64922 0.66121 0.66897 0.68400 0.70651 0.71336 0.73372 0.76698 0.77298 0.78002 0.80351 0.83708 0.85034 0.85687 0.87871 0.88322 0.90997 0.91721 0.93883 0.94321 0.95408 0.96987 0.98926 1.00131 1.00762 1.01472 1.01864 1.04022 1.05228 1.05736 1.08648 1.10350 1.11395 1.12631 1.13561 1.15209 1.16845 1.18784 1.21724 1.22113 1.24470 1.28802 1.31776 1.35614 1.36731 1.46685 1.49879 1.57986 1.70555 1.74916 1.76089 22.29328 22.47867 22.53433 22.58115 22.59740 22.61490 22.61702 22.63724 22.66385 22.66777 22.69290 22.72015 22.79629 31.52912 41.51013 41.52642 41.54131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.473119 -0.441744 -0.490110 -0.324777 -0.026411 -0.480158 -0.443434 -0.423182 -0.431066 -0.426117 -0.195451 0.469452 -0.497035 -0.400328 0.196333 -0.345853 0.127278 0.190925 0.209415 0.207925 0.217897 0.219025 0.208340 0.215426 0.216792 0.207662 0.243004 0.174110 0.247264 0.195353 0.304310 0.248473 0.335665 0.215903 0.379524 0.368709 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 O O O N C C C C C C C C C C C C C -0.137454 -0.062220 -0.121401 -0.081773 0.164515 -0.062818 -0.006512 0.000584 -0.006612 -0.004743 -0.000099 0.469452 -0.192725 -0.151855 0.196333 -0.129951 0.127278 0.00000 -1.56746327e+00 -5.69284898e-01 -7.59972570e-01 1.83423598e+02 -1.41378999e+01 1.61215483e+02 1.99346910e+01 1.08171045e+01 1.23648687e+02 -36.7600 -10.5837 -6.8520 -0.0001 0.0004 0.0005 4.3864 11.9161 24.3598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.6815 7.0428 23.7850 37.4321 84.2595 91.0951 131.2649 171.1764 183.9597 194.3846 225.0677 254.0243 263.6092 280.8209 290.2074 311.1638 356.7882 399.6849 434.3645 451.5721 474.7742 483.0771 494.5905 534.7290 563.5710 585.2272 619.4014 628.2908 673.0061 704.7575 720.6854 754.8891 760.3030 782.7941 811.3905 862.5525 892.1728 893.1599 909.9334 915.3803 948.5248 967.6570 971.8240 979.9946 988.3557 1037.3913 1050.3641 1071.1961 1073.7229 1116.0417 1128.6510 1145.1791 1154.3805 1169.0460 1173.1556 1180.3190 1191.7133 1197.0783 1216.2448 1232.2677 1233.1878 1269.2281 1270.0337 1273.8434 1284.5190 1294.0244 1300.0193 1305.7370 1314.7402 1343.2330 1359.5956 1386.6983 1408.2545 1455.7467 1463.0677 1465.7237 1470.0821 1473.6341 1475.1627 1491.8242 1501.7494 1610.4250 1632.0865 2804.0850 2838.2048 2916.6650 2985.1334 2994.8671 2999.3454 3013.6755 3039.9310 3053.5291 3058.9884 3065.1929 3081.2305 3116.8840 3166.8905 3192.3248 3417.8638 3527.5569 3560.5838 3623.6750 1.5760 4.9992 4.2516 2.9198 4.1604 4.5610 3.6322 2.2502 5.7254 4.2457 3.5473 1.1516 1.3380 4.3420 3.6987 3.5556 4.8878 3.6438 2.8078 2.4980 4.1458 1.1108 3.1495 4.3062 4.8132 5.0966 2.8123 3.3578 1.4271 4.5769 3.5793 1.2139 5.2954 1.4164 1.5147 3.4418 2.3795 1.5112 2.7771 1.3814 1.5865 1.4882 1.6778 1.9741 5.8892 3.5007 2.7607 2.3119 2.4270 1.6668 1.9800 1.2234 2.4992 1.4679 1.5291 1.4053 1.3357 1.2510 1.3700 1.6776 1.2652 1.3288 2.4314 1.2326 1.1564 1.2773 1.3301 1.4164 1.4365 1.4563 1.5938 1.6614 4.8980 1.2710 1.2227 1.4465 1.4897 1.1050 1.0960 1.1008 3.2709 7.2884 6.7598 1.0718 1.0813 1.0833 1.0584 1.0601 1.0615 1.0666 1.1004 1.1021 1.0897 1.1011 1.1047 1.0897 1.0940 1.0918 1.0739 1.0648 1.0658 1.0665 0.0012 0.0001 0.0014 0.0024 0.0174 0.0223 0.0369 0.0388 0.1142 0.0945 0.1059 0.0438 0.0548 0.2017 0.1835 0.2028 0.3666 0.3430 0.3121 0.3001 0.5506 0.1527 0.4539 0.7255 0.9007 1.0284 0.6357 0.7810 0.3808 1.3394 1.0953 0.4076 1.8035 0.5114 0.5876 1.5087 1.1159 0.7103 1.3548 0.6820 0.8410 0.8210 0.9336 1.1170 3.3895 2.2197 1.7945 1.5630 1.6486 1.2232 1.4860 0.9453 1.9622 1.1820 1.2399 1.1535 1.1177 1.0562 1.1940 1.5009 1.1336 1.2612 2.3107 1.1784 1.1242 1.2602 1.3245 1.4228 1.4630 1.5481 1.7359 1.8822 5.7231 1.5870 1.5421 1.8309 1.8969 1.4138 1.4051 1.4435 4.3463 11.1369 10.6089 4.9654 5.1317 5.4297 5.5568 5.6023 5.6264 5.7076 5.9915 6.0544 6.0080 6.0954 6.1792 6.2373 6.4646 6.5554 7.3914 7.8068 7.9609 8.2512 0.0062 0.0457 1.3559 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