Gaussian 09 GINC-KIMIK2072 CBGUSER 000273399 EM64L-G09RevD.01 13-Mar-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 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,7,5,8,13,10,9,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32O1O1NCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s6;s10;s10;s2s3;s11;s12;s13;s14s15;s4;s5;s5;s7;s7;s8;s3;s11;s12;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3347.inp" -scrdir="/scratch/" chk=000273399.chk nprocshared=4 mem=3GB #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 000273399 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 16 16 14 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 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 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 0 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 9 13 4 13 24 5 6 18 7 19 20 8 10 9 21 22 9 23 11 12 14 25 15 26 16 17 27 17 28 29 30 31 32 1.2127 1.2205 1.483 1.4014 1.0123 1.5414 1.5275 1.1361 1.5247 1.1105 1.1091 1.344 1.4793 1.5165 1.1108 1.1088 1.4807 1.0939 1.4065 1.4076 1.3961 1.0969 1.3964 1.0904 1.5004 1.3983 1.0898 1.3983 1.089 1.1037 1.0975 1.0986 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 3 3 3 5 5 6 4 4 4 7 7 19 4 4 8 5 5 5 9 9 21 6 6 9 1 1 7 6 6 11 10 10 14 10 10 15 2 2 3 11 11 17 12 12 17 13 13 13 29 29 30 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 24 24 5 6 18 6 18 18 7 19 20 19 20 20 8 10 10 9 21 22 21 22 22 9 23 23 7 8 8 11 12 12 14 25 25 15 26 26 3 16 16 17 27 27 17 28 28 29 30 31 30 31 31 15 32 32 120.5285 116.9365 122.3633 110.9733 108.8983 107.7702 112.6826 107.6534 108.7167 113.2912 108.4774 109.6718 109.5137 110.0681 105.5131 120.9954 116.854 122.1503 111.9561 110.5104 111.3105 109.4506 108.6044 104.7399 124.1674 122.2105 113.6218 121.1524 121.8403 116.9814 121.1042 120.1008 118.7946 120.5272 120.2493 119.2118 120.5283 120.0828 119.3883 120.2686 124.4608 115.2674 120.2282 119.6527 120.1183 120.1848 119.8197 119.9956 109.7785 112.7999 112.1677 106.9649 106.7865 108.0367 119.7295 120.1322 120.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 24 24 24 4 4 24 24 3 3 3 6 6 6 18 18 18 3 3 5 5 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 8 8 5 5 21 21 22 22 6 6 23 23 6 6 12 12 6 6 11 11 10 10 25 25 10 10 26 26 2 2 2 3 3 3 11 11 27 27 12 12 28 28 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 6 18 5 6 18 2 16 2 16 7 19 20 7 19 20 7 19 20 8 10 8 10 8 10 9 21 22 9 21 22 9 21 22 9 23 9 23 11 12 11 12 1 8 1 8 1 8 1 7 1 7 14 25 14 25 15 26 15 26 17 27 17 27 17 28 17 28 29 30 31 29 30 31 15 32 15 32 14 32 14 32 -122.3043 113.1023 -4.6652 62.3468 -62.2466 179.9859 2.5158 -178.1041 177.6063 -3.0136 -77.7387 160.439 45.6718 44.6841 -77.1382 168.0945 164.551 42.7288 -72.0385 105.8732 -73.9146 -17.7085 162.5037 -136.9595 43.2526 -51.2353 -173.5211 70.5332 70.0055 -52.2803 -168.2261 -174.4278 63.2864 -52.6593 -2.8089 176.9412 176.9676 -3.2823 -24.4429 155.3362 155.7719 -24.449 -150.9325 30.8863 -28.0438 153.7749 85.7587 -92.4225 177.8175 -4.0147 -1.9517 176.2161 -179.2475 2.0058 0.9705 -177.7762 179.4006 -0.8715 -0.8152 178.9127 -0.4201 179.9118 178.3395 -1.3286 0.1085 -179.8615 -179.6213 0.4087 2.9024 122.0802 -115.6473 -176.4482 -57.2705 65.0021 -0.3016 179.9125 179.365 -0.4209 0.4564 -179.7577 -179.5736 0.2122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8100 LenP2D= 26990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00107 0.00293 0.00513 0.00719 0.01044 0.01293 0.01582 0.01825 0.01909 0.01991 0.02032 0.02086 0.02107 0.02119 0.02123 0.02133 0.02149 0.02162 0.03027 0.03373 0.03739 0.04158 0.04587 0.05068 0.05543 0.06021 0.06761 0.06963 0.07642 0.08231 0.08523 0.09242 0.11609 0.14787 0.15782 0.15957 0.15994 0.16001 0.16015 0.16037 0.16122 0.16210 0.16451 0.16560 0.18100 0.20775 0.22005 0.22010 0.22631 0.23491 0.24011 0.24214 0.24998 0.25413 0.26347 0.27377 0.28835 0.29766 0.30253 0.31100 0.31999 0.32506 0.32581 0.32670 0.32748 0.33221 0.33354 0.33885 0.33961 0.34106 0.34291 0.34553 0.34789 0.34860 0.34935 0.35227 0.37861 0.41268 0.42909 0.44297 0.45049 0.45713 0.46012 0.46074 0.47612 0.52797 0.59659 0.82795 0.96533 RFO step: Lambda=-2.62642855D-08. 1 2 0.00105511 0.00000051 0.00000033 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 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 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 2.40294 2.40280 2.80469 2.62199 1.93088 2.92474 2.90572 2.08636 2.91135 2.09208 2.08779 2.60948 2.81357 2.89066 2.08596 2.09807 2.78935 2.07037 2.69748 2.69904 2.66622 2.06882 2.65871 2.06791 2.87994 2.66917 2.06986 2.67576 2.07034 2.08536 2.08553 2.08556 2.07027 2.13731 2.06132 2.08438 1.95406 1.91247 1.82954 1.95657 1.88006 1.92676 1.96062 1.88518 1.89866 1.90769 1.93630 1.87264 2.07072 2.06913 2.14314 1.94713 1.95485 1.93085 1.89218 1.88437 1.85049 2.17908 2.12241 1.98152 2.12130 2.10712 2.05460 2.11275 2.11871 2.05170 2.11229 2.10910 2.06178 2.11769 2.09921 2.06625 2.12749 2.13480 2.02088 2.10382 2.08248 2.09688 2.09988 2.08815 2.09515 1.90249 1.98279 1.90347 1.90090 1.87048 1.90047 2.08099 2.10204 2.10015 -1.90299 2.19803 0.13030 1.25936 -0.92280 -2.99053 -0.03262 3.11638 3.08795 -0.04624 -1.25137 2.92655 0.89928 0.90620 -1.19906 3.05685 3.02928 0.92401 -1.10326 1.73499 -1.38559 -0.44572 2.71688 -2.54181 0.62080 -0.90219 -3.02692 1.19585 1.19004 -0.93469 -2.99510 -3.03158 1.12687 -0.93354 -0.01327 -3.13387 3.10637 -0.01424 0.02839 -3.10545 -3.09126 0.05808 -2.71288 0.44833 -0.55230 2.60891 1.44516 -1.67682 -3.10992 0.01223 0.01218 3.13433 -3.13186 0.01440 0.00228 -3.13465 3.13064 -0.00220 -0.00347 -3.13630 0.00019 3.14053 3.13724 -0.00561 0.00219 -3.13611 3.13519 -0.00311 1.01195 3.13505 -1.02489 -2.13708 -0.01399 2.10926 -0.00156 3.13795 3.14130 -0.00238 0.00039 -3.13913 3.13867 -0.00084 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 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 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00004 0.00002 -0.00009 0.00002 0.00004 -0.00003 0.00005 0.00002 -0.00005 0.00004 0.00001 0.00005 -0.00003 -0.00001 -0.00003 -0.00003 0.00007 0.00005 0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00012 0.00006 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00004 -0.00013 -0.00004 -0.00010 -0.00018 -0.00011 -0.00013 -0.00006 0.00026 0.00021 0.00019 0.00019 0.00014 0.00013 0.00023 0.00018 0.00017 -0.00052 -0.00054 -0.00040 -0.00041 -0.00046 -0.00047 0.00009 0.00009 0.00012 0.00014 0.00014 0.00017 0.00013 0.00013 0.00016 0.00030 0.00029 0.00032 0.00030 0.00087 0.00116 0.00086 0.00114 -0.00020 -0.00018 -0.00018 -0.00016 -0.00020 -0.00017 0.00003 0.00001 0.00004 0.00002 0.00004 0.00010 -0.00024 -0.00018 -0.00003 0.00006 0.00025 0.00034 0.00007 0.00007 0.00001 0.00002 -0.00010 -0.00002 -0.00018 -0.00011 -0.00122 -0.00119 -0.00107 -0.00130 -0.00126 -0.00114 0.00010 -0.00001 0.00009 -0.00002 -0.00008 0.00003 -0.00015 -0.00005 -0.00002 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00009 0.00000 0.00009 -0.00002 0.00001 0.00003 -0.00011 0.00009 -0.00001 0.00005 -0.00001 0.00000 -0.00007 0.00004 0.00002 -0.00009 0.00006 -0.00008 0.00005 0.00000 0.00007 0.00004 0.00003 -0.00006 0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00007 0.00005 -0.00002 0.00001 0.00001 0.00007 0.00017 0.00009 -0.00004 0.00006 -0.00002 -0.00007 -0.00006 0.00005 0.00005 0.00036 0.00031 0.00027 0.00027 0.00022 0.00018 0.00030 0.00025 0.00021 -0.00031 -0.00022 -0.00017 -0.00009 -0.00019 -0.00010 -0.00037 -0.00041 -0.00048 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-0.00004 0.00002 0.00004 -0.00005 0.00003 0.00008 -0.00010 0.00005 -0.00009 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00013 0.00018 0.00008 0.00001 -0.00020 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00018 0.00004 -0.00017 0.00002 -0.00012 -0.00025 -0.00017 -0.00009 -0.00001 0.00062 0.00052 0.00046 0.00046 0.00036 0.00031 0.00053 0.00043 0.00038 -0.00083 -0.00076 -0.00057 -0.00050 -0.00064 -0.00058 -0.00028 -0.00032 -0.00036 -0.00016 -0.00020 -0.00024 -0.00013 -0.00018 -0.00022 0.00050 0.00037 0.00043 0.00030 0.00142 0.00136 0.00149 0.00143 0.00034 0.00021 0.00042 0.00029 0.00050 0.00037 -0.00044 -0.00031 -0.00032 -0.00019 -0.00007 -0.00007 -0.00001 -0.00001 0.00012 0.00029 0.00006 0.00023 -0.00003 -0.00005 -0.00003 -0.00005 -0.00007 0.00004 -0.00024 -0.00013 -0.00109 -0.00106 -0.00082 -0.00117 -0.00113 -0.00090 0.00002 0.00001 0.00004 0.00003 0.00003 0.00004 -0.00008 -0.00007 2.40291 2.40280 2.80472 2.62195 1.93089 2.92476 2.90574 2.08633 2.91136 2.09208 2.08779 2.60948 2.81364 2.89068 2.08596 2.09805 2.78938 2.07036 2.69751 2.69905 2.66622 2.06882 2.65870 2.06790 2.87985 2.66917 2.06986 2.67577 2.07034 2.08540 2.08551 2.08560 2.07027 2.13735 2.06128 2.08438 1.95388 1.91248 1.82966 1.95651 1.88012 1.92681 1.96046 1.88531 1.89866 1.90778 1.93626 1.87263 2.07062 2.06914 2.14323 1.94710 1.95492 1.93073 1.89220 1.88438 1.85055 2.17912 2.12247 1.98143 2.12132 2.10714 2.05456 2.11272 2.11879 2.05166 2.11231 2.10914 2.06173 2.11771 2.09929 2.06615 2.12754 2.13470 2.02092 2.10383 2.08249 2.09687 2.09989 2.08815 2.09514 1.90236 1.98297 1.90354 1.90091 1.87028 1.90051 2.08097 2.10205 2.10016 -1.90300 2.19821 0.13035 1.25919 -0.92278 -2.99065 -0.03287 3.11620 3.08786 -0.04625 -1.25075 2.92707 0.89974 0.90666 -1.19870 3.05715 3.02981 0.92444 -1.10289 1.73416 -1.38635 -0.44629 2.71638 -2.54245 0.62022 -0.90247 -3.02724 1.19549 1.18988 -0.93489 -2.99534 -3.03172 1.12670 -0.93375 -0.01277 -3.13350 3.10680 -0.01394 0.02981 -3.10409 -3.08977 0.05951 -2.71253 0.44854 -0.55188 2.60919 1.44566 -1.67645 -3.11036 0.01192 0.01186 3.13413 -3.13193 0.01433 0.00226 -3.13466 3.13076 -0.00191 -0.00340 -3.13607 0.00016 3.14048 3.13721 -0.00566 0.00211 -3.13608 3.13495 -0.00324 1.01086 3.13399 -1.02571 -2.13825 -0.01512 2.10836 -0.00154 3.13796 3.14134 -0.00235 0.00042 -3.13908 3.13859 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.004823 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.752328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 9 13 4 13 24 5 6 18 7 19 20 8 10 9 21 22 9 23 11 12 14 25 15 26 16 17 27 17 28 29 30 31 32 1.2716 1.2715 1.4842 1.3875 1.0218 1.5477 1.5376 1.1041 1.5406 1.1071 1.1048 1.3809 1.4889 1.5297 1.1038 1.1102 1.4761 1.0956 1.4274 1.4283 1.4109 1.0948 1.4069 1.0943 1.524 1.4125 1.0953 1.416 1.0956 1.1035 1.1036 1.1036 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 3 3 3 5 5 6 4 4 4 7 7 19 4 4 8 5 5 5 9 9 21 6 6 9 1 1 7 6 6 11 10 10 14 10 10 15 2 2 3 11 11 17 12 12 17 13 13 13 29 29 30 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 24 24 5 6 18 6 18 18 7 19 20 19 20 20 8 10 10 9 21 22 21 22 22 9 23 23 7 8 8 11 12 12 14 25 25 15 26 26 3 16 16 17 27 27 17 28 28 29 30 31 30 31 31 15 32 32 122.4586 118.1048 119.4261 111.9596 109.5763 104.825 112.103 107.7193 110.3952 112.3355 108.013 108.7851 109.3025 110.9418 107.2942 118.6435 118.5522 122.7927 111.5625 112.0045 110.6294 108.4142 107.9662 106.0254 124.8521 121.6054 113.5328 121.5414 120.7291 117.7198 121.0515 121.3933 117.5538 121.0254 120.8427 118.1314 121.3344 120.2761 118.3877 121.8959 122.3149 115.7878 120.54 119.3174 120.1426 120.3143 119.6422 120.0432 109.0048 113.6057 109.0607 108.9135 107.1706 108.8887 119.2319 120.4383 120.3297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 24 24 24 4 4 24 24 3 3 3 6 6 6 18 18 18 3 3 5 5 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 8 8 5 5 21 21 22 22 6 6 23 23 6 6 12 12 6 6 11 11 10 10 25 25 10 10 26 26 2 2 2 3 3 3 11 11 27 27 12 12 28 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 5 6 18 5 6 18 2 16 2 16 7 19 20 7 19 20 7 19 20 8 10 8 10 8 10 9 21 22 9 21 22 9 21 22 9 23 9 23 11 12 11 12 1 8 1 8 1 8 1 7 1 7 14 25 14 25 15 26 15 26 17 27 17 27 17 28 17 28 29 30 31 29 30 31 15 32 15 32 14 32 14 -109.0333 125.9381 7.4657 72.156 -52.8725 -171.3449 -1.8691 178.5552 176.9264 -2.6493 -71.6982 167.6791 51.5247 51.9215 -68.7012 175.1444 173.5648 52.9421 -63.2123 99.4075 -79.3884 -25.5381 155.6659 -145.6348 35.5692 -51.6918 -173.4297 68.5173 68.1843 -53.5536 -171.6066 -173.6969 64.5652 -53.4878 -0.7601 -179.5578 177.9818 -0.8159 1.6269 -177.9291 -177.1161 3.3279 -155.4363 25.6875 -31.6444 149.4795 82.8016 -96.0746 -178.1851 0.7007 0.6981 179.5838 -179.4422 0.8253 0.1304 -179.6022 179.3724 -0.126 -0.1986 -179.697 0.0111 179.939 179.7507 -0.3213 0.1252 -179.6861 179.6329 -0.1784 57.9803 179.6249 -58.7218 -122.4459 -0.8014 120.852 -0.0894 179.7912 179.9832 -0.1362 0.0221 -179.8586 179.8326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:16,17,14,15,11,12,7,5,8,13,10,9,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32O1O1NCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s6;s10;s10;s2s3;s11;s12;s13;s14s15;s4;s5;s5;s7;s7;s8;s3;s11;s12;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.913164 0.000000 4.944720 2.275522 0.000000 4.175400 2.779385 1.482986 0.000000 3.606594 3.905047 2.492319 1.541427 0.000000 3.585346 3.786971 2.449444 1.527470 2.554421 0.000000 2.381819 5.111894 3.195512 2.561112 1.524704 2.934624 0.000000 2.357453 5.055473 3.386704 2.500804 2.854284 1.344032 2.555372 0.000000 1.212655 5.702582 3.778075 2.964065 2.520638 2.496855 1.516517 1.480712 0.000000 4.829370 3.782123 3.137741 2.561832 3.889686 1.479321 4.409987 2.472019 3.861688 0.000000 6.038436 3.145275 3.437757 2.950512 4.378981 2.513234 5.269531 3.711811 4.990805 1.406496 0.000000 5.133406 4.982344 4.205916 3.824084 5.052743 2.501699 5.262926 2.944110 4.401582 1.407631 2.422170 0.000000 6.331147 1.220535 1.401411 2.504912 3.595767 3.485464 4.527392 4.620241 5.151242 3.701986 3.495327 4.776215 0.000000 7.229380 4.002325 4.642745 4.331110 5.774614 3.793468 6.634089 4.878994 6.249930 2.433552 1.396108 2.793907 4.454391 0.000000 6.494597 5.560415 5.235401 4.966794 6.300519 3.786398 6.629198 4.325500 5.791718 2.434841 2.794652 1.396439 5.514313 2.418667 0.000000 7.233724 2.411083 2.451561 3.840607 4.790753 4.671927 5.468426 5.677966 6.127724 4.809246 4.676111 5.634504 1.500393 5.412335 6.255987 0.000000 7.428262 5.154409 5.422325 5.175191 6.607396 4.293784 7.222249 5.129483 6.590327 2.814532 2.422834 2.422586 5.383651 1.398332 1.398324 6.163220 0.000000 5.091229 2.284166 2.125622 1.136062 2.174566 2.176576 3.500006 3.312859 3.905714 2.717705 2.554912 4.116392 2.546368 3.886111 5.050449 4.037211 4.962375 0.000000 3.797133 4.416123 3.413485 2.166586 1.110461 2.932056 2.165401 3.148920 2.851621 4.162218 4.535828 5.353398 4.372022 5.902271 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AuxInfo=1/0/N:16,17,14,15,11,12,7,5,8,13,10,9,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32O1O1NCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s6;s10;s10;s2s3;s11;s12;s13;s14s15;s4;s5;s5;s7;s7;s8;s3;s11;s12;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.997318 0.000000 4.885900 2.325131 0.000000 4.235837 2.861354 1.484179 0.000000 3.698009 3.845876 2.513199 1.547705 0.000000 3.667651 4.017323 2.469098 1.537642 2.559424 0.000000 2.447823 5.033257 3.149591 2.565384 1.540619 2.984925 0.000000 2.390361 5.241290 3.354289 2.511333 2.850973 1.380875 2.572771 0.000000 1.271582 5.741745 3.693043 2.964737 2.538820 2.532812 1.529671 1.476061 0.000000 4.909153 4.208011 3.245897 2.601832 3.898992 1.488875 4.472781 2.520036 3.905064 0.000000 6.179144 3.455068 3.331480 2.963072 4.430517 2.539059 5.323657 3.810181 5.070799 1.427443 0.000000 5.187192 5.594719 4.547368 3.925519 5.063290 2.544040 5.383689 2.982130 4.456679 1.428268 2.442076 0.000000 6.266288 1.271509 1.387499 2.517607 3.522752 3.604200 4.388467 4.667524 5.065140 4.005274 3.575296 5.350051 0.000000 7.378407 4.428471 4.637487 4.372892 5.829379 3.835975 6.710059 4.989551 6.344501 2.470691 1.410901 2.815919 4.677932 0.000000 6.568462 6.241179 5.573718 5.072597 6.321059 3.838081 6.755327 4.388759 5.863465 2.471715 2.820950 1.406928 6.140242 2.439950 0.000000 7.089848 2.451749 2.467297 3.872054 4.749372 4.794221 5.316185 5.704468 5.999226 5.135933 4.703810 6.349346 1.524000 5.619974 7.053564 0.000000 7.555668 5.760399 5.620293 5.262760 6.653667 4.353207 7.336423 5.232973 6.688218 2.864368 2.451733 2.448553 5.867120 1.412467 1.415954 6.743860 0.000000 5.204551 2.332776 2.064040 1.104054 2.157420 2.183235 3.494596 3.359874 3.942107 2.741825 2.634732 4.133049 2.517668 3.962704 5.081543 4.028884 5.022419 0.000000 3.887402 4.429966 3.437029 2.163498 1.107082 2.853509 2.174102 3.072130 2.847017 4.063831 4.624075 5.119886 4.355414 5.953481 6.343547 5.698531 6.707999 2.415655 0.000000 4.584717 3.587372 2.690979 2.171923 1.104809 3.500532 2.193361 3.915471 3.499282 4.734600 5.019828 5.999414 3.355517 6.402026 7.192979 4.487069 7.374682 2.494773 1.781417 0.000000 2.609296 5.885271 4.163899 3.531511 2.205977 3.976721 1.103843 3.426506 2.150607 5.459188 6.322800 6.309450 5.316191 7.706511 7.692856 6.215794 8.316389 4.336430 2.500347 2.592917 0.000000 2.905334 4.964137 2.921957 2.896508 2.193498 3.429533 1.110249 3.108350 2.149478 4.854022 5.616236 5.797605 4.102616 6.994112 7.138225 4.742089 7.666822 3.894937 3.098226 2.506363 1.768552 0.000000 2.564817 6.149682 4.300714 3.529517 3.926249 2.166294 3.528970 1.095592 2.161124 2.779766 4.196656 2.675523 5.577047 5.162759 4.024750 6.542139 5.105049 4.287952 4.030921 5.002472 4.266245 4.026350 0.000000 4.510780 3.230561 1.021775 2.162316 2.924602 2.736596 3.042109 3.272967 3.455451 3.601330 3.929087 4.718173 2.088594 5.181642 5.801281 2.598161 6.005664 2.984466 3.938840 3.180238 4.070882 2.532827 4.136335 0.000000 6.403814 2.401377 2.791953 2.584738 4.040572 2.777084 5.128752 4.153184 5.198222 2.199657 1.094774 3.447708 2.734267 2.155396 3.915239 3.967999 3.428702 2.009115 4.319862 4.413701 6.105351 5.355152 4.768382 3.584720 0.000000 4.551878 6.354920 4.989868 4.298129 5.192677 2.774748 5.228751 2.666586 4.055854 2.193944 3.443501 1.094291 5.983324 3.909907 2.154268 6.950001 3.428406 4.702035 5.212550 6.219172 6.068643 5.682206 1.991454 5.003145 4.370975 0.000000 8.327929 4.388432 5.101479 4.976948 6.434836 4.706565 7.445812 5.945541 7.237906 3.455873 2.168815 3.911204 4.842866 1.095320 3.436321 5.689708 2.179118 4.401502 6.574084 6.862097 8.436055 7.683692 6.203656 5.729763 2.463430 5.005225 0.000000 7.019313 7.330304 6.564085 6.047064 7.216535 4.711716 7.520951 5.033636 6.477711 3.458686 3.916502 2.168970 7.187787 3.435340 1.095576 8.048471 2.181404 6.116812 7.196189 8.141011 8.416307 7.919203 4.459009 6.707637 5.010810 2.469069 4.346372 0.000000 7.739156 2.761117 3.198932 4.509463 5.144319 5.630895 5.761472 6.520249 6.655133 6.073105 5.589770 7.346409 2.153063 6.511109 8.067861 1.103527 7.707430 4.575283 6.081892 4.649356 6.537809 5.152460 7.427447 3.389568 4.738880 7.944927 6.485074 9.084580 0.000000 6.640439 3.368999 2.580599 4.064166 4.834145 4.809154 5.073826 5.495033 5.670234 5.281179 5.112028 6.380700 2.210780 6.074861 7.173985 1.103615 7.047567 4.492356 5.871453 4.671867 5.970440 4.332222 6.274832 2.261153 4.549050 6.841076 6.293304 8.098975 1.795901 0.000000 7.845125 2.766516 3.189953 4.514928 5.597034 5.248411 6.222002 6.256570 6.749291 5.286121 4.647146 6.403213 2.153860 5.312669 6.900573 1.103630 6.426255 4.540245 6.479788 5.419876 7.176466 5.699106 6.994187 3.353028 3.969650 7.107865 5.239709 7.876386 1.776191 1.795707 0.000000 8.604742 6.591525 6.632397 6.327725 7.728171 5.448729 8.431831 6.306006 7.768251 3.959902 3.445350 3.441651 6.767999 2.182460 2.184444 7.559654 1.095538 6.027712 7.760072 8.423199 9.410162 8.751921 6.116373 7.018279 4.329284 4.329434 2.517498 2.517679 8.507792 7.897076 7.125298 0.000000 0.5156059 0.3960897 0.2469205 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8060 LenP2D= 26752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.370647356317 -746.324838216338 0.045809139979 -746.577660249502 -0.252822033164 -746.574695867501 0.002964382001 -746.685206493666 -0.110510626165 -746.711981150983 -0.026774657317 -746.712860707824 -0.000879556841 -746.713200815103 -0.000340107279 -746.713234638002 -0.000033822898 -746.713237091589 -0.000002453587 -746.713368437839 -0.000131346250 -746.713368876368 -0.000000438529 -746.713368782138 0.000000094230 -746.713368973464 -0.000000191326 -746.713368977229 -0.000000003765 -746.713368977609 -0.000000000380 -746.713368977689 -0.000000000080 -746.713368977673 0.000000000016 -746.713368977714 -0.000000000041 -746.713368978 19 7.438017998915e+02 -4.071428554633e+03 1.415208460103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05797482e-01 1.15798938e+00 4.95561758e-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 8 8 7 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 -0.019628759 -0.073241324 0.035669408 0.031974692 0.014078934 -0.059375865 0.008670255 0.001669390 -0.011595752 -0.000904652 0.001681529 -0.012391855 -0.002199132 0.003409571 -0.012397014 0.009230263 0.022520565 -0.015339477 -0.012512027 0.001074376 -0.003183682 -0.012022337 -0.024982350 0.012393964 0.019147055 0.060865894 -0.028016028 -0.010454066 -0.003616629 0.001174077 -0.005823618 0.006284350 -0.010247249 0.002161483 -0.005334862 0.006171021 -0.030869551 -0.021662216 0.047853552 0.003511304 0.005927132 -0.007625839 0.003250914 -0.005622619 0.008655868 0.000537168 0.017729708 0.005335717 0.010915883 0.003949992 -0.000864639 -0.011201079 -0.000535248 0.018562708 0.000872069 -0.000757688 0.002675072 0.003270302 0.000577987 0.000714577 0.003990791 -0.000213094 0.002368670 0.001348115 0.001280206 0.001706729 0.001822569 -0.000824573 0.000183864 -0.002966820 0.002182901 0.007983880 0.004042693 0.000021397 0.001637969 -0.001353943 -0.000982318 0.002845758 0.001223049 0.002163813 -0.002650512 0.002544918 -0.001249595 0.003587435 0.000362570 -0.002576082 -0.001426410 -0.005100373 -0.002471585 0.001245395 0.001676126 -0.002882545 0.003972147 0.004484137 0.001534981 0.000376514 0.073241324 0.016015683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.729062709844 -746.729066576949 -0.000003867104 -746.729066541069 0.000000035880 -746.729066585436 -0.000000044367 -746.729066586770 -0.000000001334 -746.729066587493 -0.000000000722 -746.729066587575 -0.000000000083 -746.729066587560 0.000000000016 -746.729066588 8 7.429990026519e+02 -4.034037233113e+03 1.396856161001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13256 0.85913 0.97714 0.87109 1.31366 1.02120 1.02265 0.42881 0.27645 0.32636 1.13251 0.85921 0.97015 0.86964 1.04026 1.30141 1.03749 0.36738 0.45556 0.25340 1.15922 0.83108 0.82795 0.70934 1.13896 0.95382 1.00430 0.45319 0.10206 0.19612 1.17430 0.81400 0.72173 0.68674 0.90211 0.80703 0.90049 0.10001 0.02431 0.13168 1.17427 0.81420 0.72100 0.65683 0.87166 0.90913 0.88553 0.11119 0.17640 0.12253 1.17448 0.81371 0.76025 0.43107 0.89972 0.85467 0.79183 -0.12204 -0.08868 0.04970 1.17425 0.81417 0.72469 0.64231 0.90055 0.90751 0.87854 0.17051 0.19060 0.12670 1.17436 0.81391 0.74522 0.63534 0.90581 0.87885 0.83749 0.14693 0.16094 0.19566 1.17463 0.81386 0.79006 0.35997 0.91482 0.79227 0.75416 0.05958 0.08234 0.11385 1.17437 0.81382 0.75203 0.47989 0.89497 0.87880 0.82581 -0.09671 -0.08433 0.06906 1.17438 0.81393 0.75311 0.58782 0.93420 0.87178 0.80532 0.06887 0.14709 0.21423 1.17438 0.81399 0.75254 0.55294 0.91848 0.88375 0.80919 0.03797 0.19267 0.20673 1.17459 0.81421 0.79719 0.22888 0.74737 0.87267 0.84746 0.13866 0.06874 0.04785 1.17441 0.81409 0.75399 0.54233 0.91466 0.88293 0.80997 0.01373 0.17408 0.19091 1.17441 0.81410 0.75417 0.53599 0.92200 0.87232 0.81228 0.05937 0.10285 0.19560 1.17419 0.81433 0.72604 0.71594 0.93258 0.90151 0.90451 0.23035 0.18891 0.18417 1.17444 0.81413 0.75790 0.53896 0.93789 0.86092 0.79694 0.14253 0.05958 0.15075 0.50800 0.20240 0.51127 0.26298 0.51185 0.25899 0.50821 0.22939 0.50792 0.26768 0.51306 0.24119 0.49447 0.19907 0.51291 0.20181 0.51845 0.25755 0.51535 0.24864 0.51557 0.25318 0.50336 0.24012 0.51046 0.27619 0.50344 0.23975 0.51529 0.25022 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 O O N 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 -0.229044 -0.287002 -0.376025 -0.262409 -0.442743 0.435278 -0.529809 -0.494503 0.144475 0.292280 -0.370730 -0.342638 0.262384 -0.271098 -0.243087 -0.772521 -0.234036 0.289609 0.225747 0.229152 0.262404 0.224401 0.245747 0.306462 0.285277 0.223999 0.236006 0.231248 0.256514 0.213345 0.256818 0.234499 0.00000 4.24185168e-01 9.53379066e-01 3.93579858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0782 2.4232 1.0004 2.8347 -89.1206 -111.6662 -106.7113 -11.8996 5.3851 13.7551 13.3788 -9.1668 -4.2119 -11.8996 5.3851 13.7551 50.0727 48.1705 -20.3918 35.1089 32.7856 -13.7369 7.0259 -8.2215 -5.5788 -42.9959 -2880.9002 -2326.7401 -573.2266 -122.5630 32.2242 -257.1284 405.0879 -51.7238 293.9645 -937.3171 -645.2513 -542.6647 102.0030 54.6709 -63.3514 0 -746.7290666 7.79E-9 1.088E-5 9.9467912,-6.8153261,-3.1314651,-8.8470789,4.0036539,10.2265885 C01 [X(C14H15N1O2)] 0.4241852 0.9533791 0.3935799 @ 0.000003545 0.000010817 -0.000017503 0.000007318 0.000014593 -0.000006783 -0.000002587 0.000016678 -0.000003710 0.000013662 0.000001109 0.000001260 0.000003155 -0.000004305 -0.000000444 -0.000008606 -0.000014078 -0.000005393 -0.000006203 0.000014041 -0.000000746 -0.000011198 0.000020277 -0.000012517 -0.000005705 -0.000027323 0.000019808 0.000015698 -0.000013099 -0.000003975 -0.000003075 0.000000271 0.000004414 0.000005704 0.000011137 -0.000001517 -0.000025238 -0.000003677 0.000020294 0.000003983 -0.000001307 0.000003552 -0.000011829 -0.000011763 0.000009877 0.000017594 -0.000055720 0.000012801 0.000003990 0.000002885 -0.000003431 -0.000006214 -0.000004836 0.000004785 -0.000003353 0.000002559 -0.000006449 -0.000000566 0.000001637 -0.000004818 -0.000001913 0.000001149 -0.000001383 0.000006284 0.000003331 -0.000005792 -0.000022008 -0.000002657 -0.000000796 -0.000005092 -0.000002269 0.000001901 0.000008411 0.000006874 0.000005951 0.000019465 0.000003311 0.000000649 0.000002234 -0.000001986 0.000002483 -0.000001358 -0.000002208 0.000001830 0.000003755 0.000010737 -0.000010703 -0.000001563 0.000009506 -0.000003829 0.000000967 0.000015979 -0.000003610 0.000000745 -0.000001662 0.000003794 214.1552999999999 AuxInfo=1/0/N:16,17,14,15,11,12,7,5,8,13,10,9,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32O1O1NCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s6;s10;s10;s2s3;s11;s12;s13;s14s15;s4;s5;s5;s7;s7;s8;s3;s11;s12;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000273399 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,7,5,8,13,10,9,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32O1O1NCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s6;s10;s10;s2s3;s11;s12;s13;s14s15;s4;s5;s5;s7;s7;s8;s3;s11;s12;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4448.inp" -scrdir="/scratch/" chk=000273399-Freq.chk nprocshared=4 mem=3GB #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 000273399 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 16 16 14 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 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 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 0 0 2 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 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| 0.000194 0.000044 0.082387 0.030232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.812709e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.4530352530 200 468 200 61 61 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 32 32 32 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 0 214.1552999999999 AuxInfo=1/0/N:16,17,14,15,11,12,7,5,8,13,10,9,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32O1O1NCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s6;s10;s10;s2s3;s11;s12;s13;s14s15;s4;s5;s5;s7;s7;s8;s3;s11;s12;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.997318 0.000000 4.885899 2.325132 0.000000 4.235837 2.861354 1.484179 0.000000 3.698009 3.845876 2.513198 1.547705 0.000000 3.667651 4.017323 2.469098 1.537642 2.559424 0.000000 2.447823 5.033257 3.149590 2.565384 1.540619 2.984925 0.000000 2.390361 5.241289 3.354288 2.511332 2.850972 1.380874 2.572771 0.000000 1.271582 5.741745 3.693042 2.964736 2.538820 2.532812 1.529671 1.476061 0.000000 4.909154 4.208011 3.245897 2.601832 3.898992 1.488876 4.472782 2.520036 3.905064 0.000000 6.179144 3.455068 3.331480 2.963071 4.430516 2.539059 5.323656 3.810179 5.070799 1.427442 0.000000 5.187192 5.594719 4.547369 3.925519 5.063290 2.544040 5.383690 2.982130 4.456679 1.428268 2.442076 0.000000 6.266288 1.271509 1.387499 2.517607 3.522752 3.604199 4.388467 4.667523 5.065140 4.005273 3.575296 5.350050 0.000000 7.378407 4.428472 4.637488 4.372892 5.829379 3.835976 6.710059 4.989551 6.344501 2.470691 1.410901 2.815919 4.677932 0.000000 6.568461 6.241179 5.573718 5.072596 6.321058 3.838080 6.755326 4.388758 5.863464 2.471715 2.820949 1.406928 6.140241 2.439949 0.000000 7.089848 2.451749 2.467297 3.872055 4.749371 4.794221 5.316185 5.704468 5.999226 5.135933 4.703810 6.349346 1.524000 5.619975 7.053563 0.000000 7.555668 5.760400 5.620294 5.262760 6.653667 4.353207 7.336424 5.232972 6.688218 2.864368 2.451733 2.448553 5.867119 1.412467 1.415954 6.743861 0.000000 5.204552 2.332776 2.064040 1.104055 2.157420 2.183236 3.494596 3.359874 3.942108 2.741826 2.634732 4.133050 2.517667 3.962704 5.081543 4.028884 5.022420 0.000000 3.887402 4.429966 3.437028 2.163498 1.107082 2.853509 2.174102 3.072129 2.847017 4.063831 4.624074 5.119886 4.355414 5.953481 6.343546 5.698531 6.707998 2.415655 0.000000 4.584718 3.587372 2.690978 2.171924 1.104810 3.500532 2.193361 3.915472 3.499283 4.734600 5.019828 5.999415 3.355518 6.402026 7.192979 4.487070 7.374683 2.494773 1.781417 0.000000 2.609296 5.885271 4.163898 3.531511 2.205977 3.976721 1.103843 3.426507 2.150607 5.459188 6.322799 6.309450 5.316191 7.706511 7.692855 6.215794 8.316389 4.336429 2.500347 2.592916 0.000000 2.905334 4.964137 2.921956 2.896508 2.193497 3.429533 1.110248 3.108350 2.149477 4.854022 5.616235 5.797604 4.102616 6.994112 7.138224 4.742089 7.666822 3.894937 3.098225 2.506364 1.768552 0.000000 2.564817 6.149682 4.300713 3.529516 3.926249 2.166294 3.528970 1.095592 2.161125 2.779767 4.196655 2.675523 5.577047 5.162759 4.024750 6.542139 5.105049 4.287952 4.030920 5.002472 4.266245 4.026349 0.000000 4.510780 3.230560 1.021775 2.162316 2.924602 2.736597 3.042109 3.272967 3.455451 3.601330 3.929086 4.718173 2.088593 5.181643 5.801281 2.598160 6.005665 2.984466 3.938839 3.180238 4.070882 2.532827 4.136335 0.000000 6.403814 2.401378 2.791954 2.584739 4.040573 2.777084 5.128752 4.153183 5.198222 2.199657 1.094775 3.447708 2.734267 2.155396 3.915239 3.968000 3.428702 2.009116 4.319862 4.413702 6.105351 5.355153 4.768382 3.584721 0.000000 4.551877 6.354921 4.989868 4.298128 5.192677 2.774748 5.228752 2.666586 4.055854 2.193944 3.443500 1.094292 5.983324 3.909907 2.154267 6.950001 3.428406 4.702035 5.212550 6.219173 6.068643 5.682206 1.991454 5.003146 4.370975 0.000000 8.327929 4.388432 5.101480 4.976947 6.434836 4.706565 7.445812 5.945541 7.237906 3.455873 2.168816 3.911204 4.842865 1.095321 3.436321 5.689708 2.179118 4.401503 6.574084 6.862098 8.436055 7.683692 6.203656 5.729762 2.463430 5.005225 0.000000 7.019312 7.330304 6.564085 6.047064 7.216535 4.711716 7.520951 5.033635 6.477711 3.458686 3.916503 2.168969 7.187787 3.435340 1.095576 8.048471 2.181404 6.116812 7.196189 8.141012 8.416307 7.919203 4.459008 6.707637 5.010810 2.469069 4.346373 0.000000 7.739157 2.761116 3.198932 4.509463 5.144319 5.630896 5.761472 6.520249 6.655133 6.073104 5.589769 7.346408 2.153063 6.511109 8.067860 1.103527 7.707429 4.575283 6.081892 4.649356 6.537809 5.152460 7.427447 3.389567 4.738880 7.944927 6.485073 9.084580 0.000000 6.640439 3.368998 2.580599 4.064166 4.834144 4.809154 5.073825 5.495032 5.670233 5.281179 5.112027 6.380699 2.210780 6.074862 7.173984 1.103615 7.047566 4.492356 5.871453 4.671866 5.970440 4.332223 6.274832 2.261152 4.549050 6.841076 6.293303 8.098975 1.795901 0.000000 7.845125 2.766516 3.189953 4.514928 5.597034 5.248411 6.222001 6.256570 6.749291 5.286121 4.647146 6.403213 2.153859 5.312670 6.900572 1.103630 6.426255 4.540245 6.479787 5.419876 7.176466 5.699106 6.994187 3.353028 3.969650 7.107865 5.239708 7.876387 1.776191 1.795707 0.000000 8.604742 6.591525 6.632398 6.327724 7.728172 5.448729 8.431831 6.306006 7.768252 3.959902 3.445350 3.441651 6.767998 2.182460 2.184444 7.559654 1.095538 6.027713 7.760072 8.423199 9.410161 8.751921 6.116373 7.018279 4.329284 4.329434 2.517499 2.517680 8.507791 7.897076 7.125298 0.000000 C14H15NO2 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 0 214.1552999999999 AuxInfo=1/0/N:16,17,14,15,11,12,7,5,8,13,10,9,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32O1O1NCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s6;s10;s10;s2s3;s11;s12;s13;s14s15;s4;s5;s5;s7;s7;s8;s3;s11;s12;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5156060 0.3960897 0.2469205 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= 8778 NPrTT= 44953 LenC2= 8060 LenP2D= 26752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.390064752686 -746.479647516148 -0.089582763462 -746.525399128375 -0.045751612227 -746.202488426244 0.322910702131 -746.709142424310 -0.506653998066 -746.723196708054 -0.014054283743 -746.728405170050 -0.005208461996 -746.728857868909 -0.000452698859 -746.728917197304 -0.000059328395 -746.728923856340 -0.000006659036 -746.729057400837 -0.000133544497 -746.729057172442 0.000000228395 -746.729057719593 -0.000000547152 -746.729057760263 -0.000000040669 -746.729057810041 -0.000000049778 -746.729057813524 -0.000000003483 -746.729057813703 -0.000000000179 -746.729057813747 -0.000000000044 -746.729057813751 -0.000000000003 -746.729057814 19 7.429990672702e+02 -4.034037702685e+03 1.396856542348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084712. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 7.11D+02 2.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.36D+02 2.17D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 5.77D-01 6.92D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 2.17D-04 1.13D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 2.73D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 4.14D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 1.25D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.682 25.141 184.448 -4.189 -15.200 101.110 462.707 116.525 383.687 -34.741 -72.896 184.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034.300S 2018-03-13T09:47:53.000+01:00 -18.74930 -18.74183 -14.04173 -10.01372 -9.98602 -9.95990 -9.94943 -9.93440 -9.92110 -9.92042 -9.91963 -9.91726 -9.91714 -9.91545 -9.91392 -9.91268 -9.91173 -0.95562 -0.94083 -0.86081 -0.79598 -0.76670 -0.71858 -0.69525 -0.68633 -0.67464 -0.65283 -0.58632 -0.57497 -0.55730 -0.54254 -0.52883 -0.49415 -0.47576 -0.44161 -0.43620 -0.43172 -0.42536 -0.41934 -0.40664 -0.39595 -0.39159 -0.38724 -0.37469 -0.37149 -0.36056 -0.35679 -0.34936 -0.34031 -0.33075 -0.32503 -0.32159 -0.30927 -0.30629 -0.29777 -0.27944 -0.23985 -0.22977 -0.22147 -0.21262 -0.19745 -0.11391 -0.05008 -0.03700 -0.03270 0.01338 0.03919 0.08135 0.08474 0.09016 0.09882 0.10229 0.11027 0.12040 0.12471 0.12802 0.13410 0.14112 0.14948 0.15129 0.15430 0.16105 0.16943 0.17035 0.17650 0.18186 0.20097 0.20329 0.20800 0.21190 0.22712 0.23230 0.23971 0.24588 0.25547 0.26270 0.26399 0.27230 0.28421 0.28787 0.29639 0.29886 0.30752 0.32070 0.32481 0.33322 0.34028 0.35293 0.35517 0.35767 0.36690 0.37181 0.37302 0.38156 0.38304 0.39407 0.39779 0.40195 0.41208 0.42376 0.43514 0.44566 0.45176 0.46467 0.47343 0.48503 0.49686 0.50694 0.51317 0.52391 0.54551 0.55307 0.56143 0.58029 0.59350 0.60403 0.60632 0.62247 0.62904 0.65789 0.66628 0.69471 0.70879 0.73406 0.75125 0.77044 0.79631 0.80510 0.83030 0.83216 0.85192 0.87515 0.88581 0.89998 0.90905 0.92693 0.94051 0.96493 0.97935 0.98621 0.99554 1.03378 1.05021 1.06677 1.09016 1.10599 1.11181 1.11806 1.13381 1.15673 1.16985 1.21306 1.22455 1.23703 1.26099 1.31486 1.36732 1.38481 1.42668 1.51490 1.52580 1.70299 1.70840 22.29309 22.39189 22.45418 22.52333 22.54623 22.58072 22.60075 22.60478 22.63436 22.65978 22.67824 22.69117 22.74612 22.77819 31.48277 41.55208 41.56097 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 O O N 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 -0.229066 -0.287036 -0.376219 -0.262414 -0.442465 0.435516 -0.530160 -0.494608 0.144604 0.292316 -0.370740 -0.342638 0.262560 -0.271084 -0.243110 -0.772518 -0.234054 0.289567 0.225685 0.229107 0.262443 0.224488 0.245755 0.306478 0.285207 0.223975 0.235986 0.231252 0.256508 0.213350 0.256802 0.234511 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 N C C C C C C C C C C C C C C -0.229066 -0.287036 -0.069742 0.027153 0.012327 0.435516 -0.043229 -0.248853 0.144604 0.292316 -0.085533 -0.118663 0.262560 -0.035098 -0.011858 -0.045857 0.000458 0.00000 5.82158292e-01 7.24562277e-01 6.16625940e-01 2.34681779e+02 2.51413611e+01 1.84447759e+02 -4.18921842e+00 -1.52000154e+01 1.01109627e+02 -7.1705 -0.0010 -0.0006 -0.0003 3.9216 9.6643 18.5677 45.1228 57.2598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7808 45.0753 57.2509 65.6725 74.2694 103.2732 143.9741 152.2957 193.8740 212.8961 244.4622 286.8583 341.2338 372.4716 398.8170 403.6236 458.3419 483.0581 503.5679 536.4103 570.0450 588.7789 594.4928 609.4709 615.7371 655.7732 665.7889 694.4997 758.8798 783.3613 820.4968 851.3137 887.7523 897.1141 922.8657 941.9626 965.7580 972.9646 984.3059 988.8472 990.8405 1006.0208 1007.4002 1034.1175 1041.0950 1076.9736 1096.7523 1114.0740 1163.3306 1178.6307 1194.9673 1216.1537 1239.9479 1251.9453 1273.6208 1292.4685 1305.3160 1327.1144 1335.8357 1346.7303 1382.8898 1387.0643 1388.4833 1438.4550 1445.6200 1449.3641 1460.4694 1463.4229 1473.1269 1495.7742 1567.3131 1579.4231 1597.0700 1605.7410 1611.9842 2974.1033 2997.7859 3000.7701 3045.9283 3062.7834 3067.3772 3099.7513 3101.2294 3128.8045 3135.7297 3142.4232 3148.0473 3157.3929 3169.1314 3548.4906 3.9753 2.9526 2.0718 5.1766 2.0409 3.0947 5.1270 3.6150 3.8498 5.7764 3.2752 4.5734 4.3279 3.3245 2.7823 3.0427 3.1521 3.7063 3.4480 2.5223 1.9749 3.7816 3.1653 2.7284 6.1968 4.0805 3.7519 1.8807 1.9518 1.9135 4.5222 1.2921 3.5159 1.7450 2.1357 1.4590 2.0279 3.3246 4.1972 1.4515 3.5819 1.6230 1.3554 2.1533 1.6459 2.4696 1.6793 2.0366 1.3988 1.0633 1.4884 1.2040 1.8537 2.4741 2.2525 1.3964 1.5523 1.7407 1.6656 1.5931 5.4911 1.2535 1.3619 2.3014 1.1342 1.0463 1.2860 1.1141 1.4078 2.0733 9.2586 5.1694 6.1228 6.0090 6.0945 1.0674 1.0360 1.0621 1.0831 1.0957 1.0993 1.0981 1.1007 1.0851 1.0886 1.0914 1.0923 1.0945 1.1011 1.0778 0.0007 0.0035 0.0040 0.0132 0.0066 0.0194 0.0626 0.0494 0.0853 0.1543 0.1153 0.2217 0.2969 0.2717 0.2607 0.2921 0.3902 0.5096 0.5152 0.4276 0.3781 0.7724 0.6591 0.5971 1.3842 1.0339 0.9799 0.5345 0.6623 0.6918 1.7937 0.5517 1.6326 0.8275 1.0717 0.7627 1.1144 1.8543 2.3959 0.8362 2.0719 0.9678 0.8104 1.3567 1.0511 1.6876 1.1901 1.4893 1.1154 0.8703 1.2522 1.0491 1.6792 2.2847 2.1528 1.3743 1.5583 1.8063 1.7511 1.7024 6.1871 1.4209 1.5469 2.8057 1.3965 1.2950 1.6162 1.4058 1.7999 2.7330 13.4001 7.5978 9.2013 9.1286 9.3306 5.5626 5.4854 5.6350 5.9207 6.0557 6.0937 6.2167 6.2372 6.2589 6.3066 6.3496 6.3777 6.4285 6.5154 7.9959 2.8388 5.5661 1.8603 13.2523 1.0593 1.0139 1.6852 2.4271 3.0120 4.8161 3.0878 2.9726 2.4694 2.0333 0.6481 5.3124 6.2664 14.6600 12.8836 16.2147 66.0005 1.9834 9.4774 1.2979 0.2566 2.7471 4.5178 41.7735 8.2816 65.4370 3.2451 1.5269 1.1177 13.5219 11.8160 6.5057 22.8298 3.3154 7.1352 2.1659 3.5063 2.9150 0.6338 4.3443 9.3363 11.3490 6.2143 4.9351 28.4575 0.2820 48.4216 7.0007 29.9035 17.0026 160.2472 12.5862 52.6617 8.9189 25.1606 41.0661 10.0910 69.7814 4.0068 26.7701 27.7313 15.9374 129.3850 41.3699 79.5648 12.4683 95.3016 170.7837 172.6870 113.0574 26.9453 13.8182 10.4096 26.0302 10.0947 25.0694 22.9922 6.9351 16.6550 0.7236 13.2791 6.1964 0.4119 21.6405 34.7817 12.7824 8 8 7 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 -0.01 0.10 0.15 0.00 0.02 0.04 -0.05 0.00 -0.03 0.04 0.00 -0.02 0.08 -0.04 -0.09 0.03 0.01 0.03 0.02 0.00 -0.09 0.01 0.05 0.10 0.01 0.06 0.06 0.03 -0.01 0.00 0.03 0.03 0.14 0.03 -0.08 -0.18 -0.07 0.01 0.00 0.03 0.01 0.13 0.03 -0.10 -0.19 -0.18 0.00 -0.02 0.03 -0.05 -0.03 0.07 0.00 0.01 0.14 -0.08 -0.05 0.08 -0.06 -0.16 0.07 -0.05 -0.14 -0.06 0.06 -0.16 -0.01 0.08 0.19 -0.10 -0.01 -0.06 0.03 0.07 0.26 0.02 -0.13 -0.32 0.03 0.04 0.24 0.03 -0.16 -0.33 -0.22 -0.04 -0.06 -0.20 -0.02 -0.04 -0.23 0.06 0.02 0.03 -0.07 -0.05 0.00 0.03 0.10 0.21 -0.05 0.12 -0.10 -0.01 -0.05 -0.03 -0.01 -0.05 0.00 -0.06 -0.08 -0.02 0.01 -0.01 -0.02 -0.04 -0.08 -0.01 0.02 0.03 -0.01 0.01 0.02 -0.02 0.03 -0.02 -0.02 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