Gaussian 09 GINC-KIMIK2067 CBGUSER 000258005 EM64L-G09RevD.01 22-Feb-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 222.1326999999999 0 1 AuxInfo=1/0/N:12,13,11,16,17,6,7,8,9,10,14,15,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:34OOO1O1NCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s7;s8;s1s3s9;s2s4s10;s1;s2;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20241.inp" -scrdir="/scratch/" chk=000258005.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 000258005 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 16 16 16 16 14 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 15.9949146 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 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 0 2 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 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 14 16 15 17 14 15 7 8 11 9 10 18 19 9 12 10 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3843 1.4521 1.3843 1.4521 1.2185 1.2185 1.4213 1.4213 1.4843 1.5054 1.5054 1.1135 1.1178 1.3655 1.4908 1.3656 1.4908 1.4632 1.4632 1.1043 1.1043 1.1036 1.1152 1.0981 1.0993 1.0993 1.0981 1.1152 1.0945 1.0946 1.0943 1.0943 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 7 7 8 9 9 9 10 10 18 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 3 2 2 4 1 1 1 29 29 30 2 2 2 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 8 11 11 10 18 19 18 19 19 9 12 12 10 13 13 7 14 14 8 15 15 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 9 9 4 10 10 29 30 31 30 31 31 32 33 34 33 34 34 116.0431 116.0425 121.0167 119.4433 119.4425 112.7498 109.5976 109.7747 109.5966 109.7736 105.0638 119.4994 116.3992 124.0987 119.4987 116.3982 124.1003 121.7733 115.8399 122.3829 121.7735 115.8365 122.3862 111.0704 111.071 111.2289 106.0406 108.6241 108.625 111.7095 112.8457 112.2175 105.6453 105.2798 108.658 112.2215 112.8405 111.7115 108.6567 105.2857 105.64 119.5607 110.5242 129.9147 119.5601 110.5219 129.9176 109.7631 102.3981 109.5198 112.1397 110.5833 112.1204 109.5274 102.3978 109.7559 112.1207 110.5826 112.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 18 18 19 19 9 9 18 18 19 19 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 6 6 7 7 6 6 8 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 16 16 16 15 15 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 9 29 30 31 4 10 32 33 34 9 12 9 12 10 13 10 13 20 21 22 20 21 22 7 14 7 14 7 14 8 15 8 15 8 15 6 14 6 14 23 24 25 23 24 25 6 15 6 15 26 27 28 26 27 28 1 3 1 3 2 4 2 4 0.5532 -179.6558 -58.8168 -178.0916 62.7656 -0.5515 179.656 -62.6426 178.2112 58.9393 13.5061 -165.9189 -170.104 10.471 -13.5064 165.9147 170.1037 -10.4752 150.6522 32.8917 -88.2288 -32.9005 -150.661 88.2185 -16.9011 163.7958 105.4666 -73.8365 -139.6251 41.0718 16.9007 -163.7954 -105.4676 73.8363 139.6253 -41.0709 2.6624 -178.0803 -177.9595 1.2978 170.1028 51.2399 -71.9265 -9.2928 -128.1557 108.6779 -2.6617 178.0803 177.9644 -1.2936 71.8866 -51.2772 -170.1312 -108.7218 128.1144 9.2604 1.1684 -179.0686 -178.13 1.6329 -1.2503 178.9852 178.0489 -1.7157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8426 LenP2D= 27526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.00D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00226 0.00578 0.00889 0.00943 0.01002 0.01118 0.01253 0.01263 0.01298 0.01477 0.01489 0.01827 0.01867 0.01900 0.01904 0.01961 0.04246 0.05134 0.06159 0.06895 0.06967 0.07102 0.07237 0.07331 0.07393 0.07496 0.09734 0.10101 0.10116 0.10600 0.10630 0.10777 0.14491 0.15558 0.15988 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16011 0.16021 0.16027 0.16113 0.16245 0.21926 0.23858 0.24295 0.24427 0.24601 0.24982 0.24988 0.24998 0.25000 0.25026 0.25607 0.28493 0.30400 0.30912 0.30943 0.31903 0.32053 0.32125 0.32356 0.32484 0.33194 0.33216 0.33365 0.33379 0.33706 0.33752 0.33759 0.33897 0.33984 0.34284 0.34287 0.34298 0.34306 0.34319 0.34930 0.35236 0.36617 0.37968 0.40258 0.41079 0.41832 0.48157 0.48333 0.49027 0.49850 0.76909 0.83217 0.96047 RFO step: Lambda=-3.55246080D-08. 1 2 0.00051990 0.00000020 0.00000237 0.00000237 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 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 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 2.66959 2.79186 2.66960 2.79186 2.39365 2.39365 2.68881 2.68882 2.79534 2.88403 2.88402 2.10127 2.07147 2.62041 2.86113 2.62036 2.86113 2.78453 2.78451 2.07853 2.07854 2.09236 2.07669 2.08729 2.09347 2.09347 2.08728 2.07670 2.08518 2.07791 2.08515 2.08515 2.07791 2.08518 2.00719 2.00720 2.10749 2.08036 2.08042 1.92956 1.91689 1.92539 1.91690 1.92539 1.84812 2.06513 2.02973 2.18794 2.06513 2.02985 2.18782 2.06850 2.07889 2.13475 2.06852 2.07901 2.13462 1.91318 1.91315 1.97004 1.88186 1.89172 1.89170 1.90640 1.94707 1.94288 1.91427 1.87163 1.87990 1.94290 1.94709 1.90637 1.87991 1.87160 1.91427 2.09513 1.93284 2.25516 2.09516 1.93290 2.25507 1.92867 1.82712 1.92970 1.94018 1.89818 1.93973 1.92969 1.82712 1.92868 1.93972 1.89818 1.94019 0.01799 -3.13411 -1.05383 3.13899 1.04864 -0.01801 3.13404 -1.04893 -3.13927 1.05354 0.40587 -2.70762 -2.92189 0.24781 -0.40588 2.70752 2.92188 -0.24791 2.69348 0.63115 -1.47926 -0.63136 -2.69368 1.47909 -0.62788 2.56168 1.49019 -1.60344 -2.76230 0.42726 0.62788 -2.56166 -1.49018 1.60346 2.76230 -0.42724 0.14477 -3.04641 -3.02772 0.06429 2.86341 0.74424 -1.35629 -0.24785 -2.36701 1.81564 -0.14476 3.04639 3.02783 -0.06421 1.35644 -0.74413 -2.86329 -1.81558 2.36703 0.24787 -0.02381 3.10604 -3.11553 0.01433 0.02385 -3.10606 3.11560 -0.01432 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00004 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00002 0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00022 -0.00021 -0.00022 -0.00004 -0.00002 0.00020 0.00019 0.00020 0.00028 0.00030 0.00016 0.00018 -0.00028 -0.00029 -0.00017 -0.00017 0.00008 0.00007 0.00007 -0.00005 -0.00005 -0.00005 -0.00057 -0.00059 -0.00070 -0.00073 -0.00060 -0.00062 0.00056 0.00059 0.00070 0.00073 0.00060 0.00063 0.00016 0.00019 0.00015 0.00017 -0.00022 -0.00023 -0.00026 -0.00021 -0.00021 -0.00024 -0.00016 -0.00019 -0.00015 -0.00019 0.00028 0.00026 0.00025 0.00027 0.00025 0.00024 -0.00003 -0.00004 -0.00005 -0.00006 0.00003 0.00005 0.00006 0.00007 0.00004 0.00011 0.00002 0.00011 0.00001 0.00001 -0.00004 -0.00007 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00007 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00007 -0.00007 0.00003 0.00004 -0.00007 0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00006 -0.00009 0.00003 -0.00010 0.00007 -0.00004 0.00010 -0.00007 -0.00006 -0.00005 0.00010 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00008 -0.00005 -0.00007 0.00001 0.00007 -0.00004 -0.00008 -0.00007 0.00009 0.00006 0.00004 -0.00007 -0.00008 -0.00004 0.00004 0.00006 0.00009 -0.00005 0.00002 0.00066 0.00062 0.00066 0.00003 0.00001 -0.00060 -0.00057 -0.00060 -0.00008 0.00003 -0.00006 0.00004 0.00006 0.00005 0.00004 0.00003 0.00008 0.00008 0.00005 0.00010 0.00010 0.00008 0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00009 -0.00010 0.00004 0.00008 0.00004 0.00015 0.00019 0.00015 0.00000 0.00000 0.00002 0.00002 -0.00010 -0.00008 -0.00006 -0.00011 -0.00010 -0.00008 -0.00014 -0.00006 -0.00013 -0.00005 0.00015 0.00013 0.00014 0.00013 0.00003 0.00009 0.00001 0.00009 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 0.00006 -0.00006 -0.00006 -0.00005 0.00006 -0.00005 0.00004 0.00007 -0.00003 0.00011 -0.00008 -0.00004 -0.00009 0.00013 -0.00012 0.00020 -0.00008 -0.00014 0.00000 0.00014 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00007 -0.00010 -0.00003 -0.00002 0.00005 -0.00002 -0.00005 -0.00005 0.00005 0.00004 0.00002 -0.00005 -0.00005 -0.00002 0.00002 0.00004 0.00005 -0.00001 0.00005 0.00044 0.00041 0.00044 -0.00001 -0.00001 -0.00040 -0.00038 -0.00040 0.00021 0.00033 0.00010 0.00022 -0.00022 -0.00024 -0.00013 -0.00015 0.00016 0.00015 0.00013 0.00006 0.00005 0.00003 -0.00055 -0.00055 -0.00069 -0.00069 -0.00059 -0.00060 0.00053 0.00056 0.00066 0.00069 0.00058 0.00061 0.00019 0.00021 0.00007 0.00008 -0.00018 -0.00014 -0.00022 -0.00006 -0.00002 -0.00009 -0.00016 -0.00019 -0.00014 -0.00017 0.00018 0.00018 0.00019 0.00016 0.00015 0.00016 -0.00017 -0.00010 -0.00018 -0.00011 0.00017 0.00018 0.00020 0.00020 2.66962 2.79195 2.66961 2.79195 2.39365 2.39365 2.68880 2.68878 2.79536 2.88403 2.88402 2.10129 2.07145 2.62037 2.86113 2.62041 2.86113 2.78447 2.78449 2.07854 2.07853 2.09236 2.07672 2.08728 2.09346 2.09346 2.08728 2.07671 2.08516 2.07791 2.08514 2.08515 2.07791 2.08516 2.00716 2.00716 2.10747 2.08042 2.08036 1.92949 1.91684 1.92544 1.91685 1.92543 1.84819 2.06510 2.02984 2.18786 2.06509 2.02975 2.18795 2.06838 2.07909 2.13467 2.06837 2.07901 2.13476 1.91314 1.91316 1.97003 1.88188 1.89172 1.89172 1.90636 1.94707 1.94292 1.91426 1.87160 1.87993 1.94293 1.94705 1.90638 1.87992 1.87159 1.91427 2.09516 1.93291 2.25506 2.09513 1.93288 2.25512 1.92865 1.82708 1.92965 1.94024 1.89822 1.93975 1.92964 1.82708 1.92866 1.93974 1.89822 1.94024 0.01798 -3.13406 -1.05339 3.13941 1.04908 -0.01802 3.13403 -1.04934 -3.13965 1.05314 0.40607 -2.70730 -2.92179 0.24803 -0.40610 2.70728 2.92176 -0.24805 2.69364 0.63130 -1.47913 -0.63130 -2.69364 1.47912 -0.62843 2.56113 1.48950 -1.60413 -2.76290 0.42666 0.62841 -2.56110 -1.48952 1.60416 2.76288 -0.42663 0.14497 -3.04621 -3.02765 0.06437 2.86322 0.74410 -1.35651 -0.24791 -2.36703 1.81555 -0.14492 3.04620 3.02769 -0.06437 1.35663 -0.74396 -2.86310 -1.81542 2.36718 0.24804 -0.02399 3.10594 -3.11571 0.01422 0.02402 -3.10589 3.11580 -0.01412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.002678 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.914138e-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 R34 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 14 16 15 17 14 15 7 8 11 9 10 18 19 9 12 10 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4127 1.4774 1.4127 1.4774 1.2667 1.2667 1.4229 1.4229 1.4792 1.5262 1.5262 1.1119 1.0962 1.3867 1.514 1.3866 1.514 1.4735 1.4735 1.0999 1.0999 1.1072 1.0989 1.1045 1.1078 1.1078 1.1045 1.0989 1.1034 1.0996 1.1034 1.1034 1.0996 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 7 7 8 9 9 9 10 10 18 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 3 2 2 4 1 1 1 29 29 30 2 2 2 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 8 11 11 10 18 19 18 19 19 9 12 12 10 13 13 7 14 14 8 15 15 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 9 9 4 10 10 29 30 31 30 31 31 32 33 34 33 34 34 115.0037 115.0039 120.7504 119.1961 119.1992 110.5556 109.8296 110.3167 109.8301 110.3166 105.8896 118.3233 116.2952 125.3596 118.3232 116.3017 125.353 118.5162 119.1117 122.3122 118.5173 119.1183 122.3045 109.6172 109.6156 112.8748 107.8226 108.3876 108.3866 109.2288 111.5589 111.3189 109.6794 107.2366 107.7102 111.3201 111.5598 109.2271 107.7112 107.235 109.6796 120.0421 110.7437 129.2109 120.0438 110.747 129.2059 110.5047 104.6865 110.5635 111.1642 108.7579 111.1382 110.5629 104.6865 110.5053 111.1377 108.7578 111.1648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 17 17 15 15 15 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 18 18 19 19 9 9 18 18 19 19 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 6 6 7 7 6 6 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 14 14 16 16 16 15 15 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 3 9 29 30 31 4 10 32 33 34 9 12 9 12 10 13 10 13 20 21 22 20 21 22 7 14 7 14 7 14 8 15 8 15 8 15 6 14 6 14 23 24 25 23 24 25 6 15 6 15 26 27 28 26 27 28 1 3 1 3 2 4 2 1.0308 -179.5711 -60.3802 179.8511 60.0828 -1.0317 179.5673 -60.0995 -179.8667 60.3635 23.2545 -155.1353 -167.4118 14.1984 -23.2551 155.1294 167.4115 -14.204 154.325 36.1624 -84.7551 -36.1742 -154.3368 84.7457 -35.975 146.7735 85.3813 -91.8702 -158.2683 24.4802 35.9749 -146.7723 -85.3811 91.8717 158.2682 -24.479 8.2949 -174.5465 -173.4753 3.6833 164.0612 42.6421 -77.7094 -14.2007 -135.6198 104.0287 -8.294 174.5456 173.4817 -3.6787 77.7185 -42.6356 -164.0544 -104.0251 135.6207 14.202 -1.3644 177.9632 -178.5068 0.8208 1.3665 -177.9643 178.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:12,13,11,16,17,6,7,8,9,10,14,15,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:34OOO1O1NCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s7;s8;s1s3s9;s2s4s10;s1;s2;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452808 0.000000 2.250619 6.110807 0.000000 6.110375 2.250617 7.248021 0.000000 4.739270 4.739245 4.397804 4.397922 0.000000 2.605421 2.605326 3.695680 3.695654 2.859015 0.000000 3.630485 4.919174 2.984529 5.180875 1.421313 2.509141 0.000000 4.919121 3.630484 5.180906 2.984669 1.421316 2.509153 2.474302 0.000000 2.340355 4.079311 2.431784 4.907556 2.407543 1.505390 1.365545 2.840398 0.000000 4.079241 2.340340 4.907652 2.431820 2.407543 1.505395 2.840390 1.365550 2.507017 0.000000 6.085290 6.085202 5.378194 5.378406 1.484262 4.328807 2.509415 2.509408 3.752497 3.752492 0.000000 4.348291 6.382985 2.861862 6.612918 2.475217 3.909396 1.490768 3.788792 2.523811 4.320022 2.824270 0.000000 6.382881 4.348357 6.612970 2.862141 2.475213 3.909427 3.788782 1.490776 4.320029 2.523842 2.824245 4.903404 0.000000 1.384269 4.903638 1.218515 6.123976 3.772200 2.515373 2.479055 4.294412 1.463159 3.820948 4.985243 2.985061 5.768756 0.000000 4.903420 1.384279 6.124137 1.218511 3.772238 2.515340 4.294413 2.479109 3.820927 1.463171 4.985290 5.768764 2.985182 4.969535 0.000000 1.452126 5.667226 2.634391 7.468734 6.089526 4.050865 4.870368 6.355701 3.685192 5.520461 7.369392 5.302007 7.820212 2.406233 6.267314 0.000000 5.667073 1.452123 7.469150 2.634373 6.089526 4.050753 6.355740 4.870395 5.520486 3.685179 7.369348 7.820306 5.302130 6.267461 2.406231 6.739100 0.000000 2.740104 2.739307 4.058323 4.058595 3.468235 1.113507 3.137958 3.137963 2.151877 2.151869 4.838834 4.460012 4.460057 2.898057 2.897999 4.089102 4.088448 0.000000 2.301210 2.301628 3.852625 3.852282 3.790605 1.117790 3.329900 3.329901 2.157371 2.157362 5.274734 4.621626 4.621632 2.666263 2.666185 3.623741 3.623957 1.770965 0.000000 6.801065 6.196402 6.313112 5.203084 2.145000 4.780305 3.387241 2.666099 4.487896 3.964615 1.104291 3.865884 2.508823 5.812134 5.001392 8.142562 7.376238 5.157290 5.770079 0.000000 6.196675 6.800883 5.202618 6.313440 2.145001 4.780327 2.666079 3.387265 3.964612 4.487923 1.104283 2.508742 3.865906 5.001312 5.812211 7.376435 8.142430 5.157343 5.770090 1.764316 0.000000 6.599760 6.599885 5.744552 5.744435 2.146453 4.939816 3.030028 3.029944 4.296932 4.296875 1.103615 3.103242 3.103034 5.452380 5.452348 7.840092 7.840231 5.614069 5.756162 1.793276 1.793279 0.000000 3.915837 6.717855 2.016207 7.249905 3.423494 4.177998 2.166997 4.609938 2.676252 4.892532 3.933166 1.115168 5.835439 2.543479 6.302447 4.618872 8.150325 4.702625 4.698911 4.972243 3.594159 4.153201 0.000000 5.168623 6.899500 3.635733 6.871094 2.743965 4.594083 2.167788 4.037860 3.303508 4.761474 2.740730 1.098085 4.919706 3.819589 6.156128 6.100512 8.296311 5.290536 5.236815 3.839865 2.543459 2.612223 1.763481 0.000000 4.952945 6.986830 3.436547 7.165573 2.880280 4.497473 2.161071 4.262123 3.192330 4.885167 2.871405 1.099312 5.287053 3.629753 6.346697 5.858253 8.430502 4.832809 5.337055 3.779609 2.159295 3.337036 1.760177 1.785119 0.000000 6.987142 4.953180 7.165367 3.437753 2.880025 4.497752 4.261941 2.161118 4.885203 3.192658 2.870818 5.286713 1.099300 6.346714 3.630369 8.430788 5.858646 4.833198 5.337343 2.158714 3.779147 3.336163 6.291990 5.363123 5.453896 0.000000 6.898965 5.168579 6.871164 3.635322 2.744119 4.593899 4.037885 2.167743 4.761364 3.303294 2.741171 4.919849 1.098098 6.155961 3.819338 8.295777 6.100469 5.290449 5.236485 2.544237 3.840324 2.612392 5.873033 4.690294 5.363853 1.785105 0.000000 6.717740 3.915980 7.250178 2.016372 3.423550 4.178050 4.610021 2.167033 4.892618 2.676292 3.933178 5.835564 1.115173 6.302554 2.543584 8.150257 4.619059 4.702573 4.698999 3.594156 4.972261 4.153153 6.691162 5.873166 6.292323 1.760242 1.763435 0.000000 2.093188 6.413825 2.595391 8.158859 6.362475 4.582634 5.076232 6.796560 4.027305 6.075711 7.530575 5.307482 8.285331 2.680663 6.943216 1.094504 7.538283 4.467220 4.377426 8.307354 7.378914 8.066635 4.553593 6.187933 5.684595 8.794381 8.775251 8.716079 0.000000 1.997352 5.482837 3.686274 7.484880 6.723726 4.341687 5.623351 6.790385 4.334663 5.785156 8.079692 6.230288 8.217456 3.257944 6.301616 1.094621 6.376180 4.243823 3.744496 8.772117 8.162121 8.590645 5.631132 7.039069 6.782836 8.828720 8.775269 8.419470 1.816357 0.000000 2.090004 6.167590 2.652562 7.863244 6.370613 4.557842 5.108426 6.693535 4.036483 5.936994 7.607859 5.381286 8.125960 2.705506 6.700162 1.094313 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5.649841 1.477389 7.452527 2.682395 6.139850 4.191216 6.397956 4.931077 5.548336 3.732353 7.421919 7.855934 5.392822 6.241301 2.437770 6.717482 0.000000 3.138295 3.138567 4.284463 4.284531 3.179554 1.111946 2.992415 2.992417 2.171848 2.171854 4.468307 4.364511 4.364514 3.115287 3.115388 4.540924 4.541238 0.000000 2.267123 2.267395 3.939557 3.939684 3.816390 1.096172 3.386277 3.386261 2.166212 2.166210 5.284946 4.727972 4.727874 2.681179 2.681302 3.643948 3.644250 1.762226 0.000000 6.819402 6.215772 6.359745 5.258385 2.119063 4.638747 3.376477 2.646438 4.469370 3.939010 1.099913 3.892998 2.553955 5.823289 5.017454 8.184856 7.419633 4.713952 5.696497 0.000000 6.215668 6.819491 5.258523 6.359529 2.119044 4.638725 2.646290 3.376528 3.938922 4.469373 1.099914 2.553483 3.893276 5.017429 5.823246 7.419584 8.184897 4.713969 5.696462 1.777693 0.000000 6.655537 6.655492 5.749529 5.749136 2.165044 4.932237 3.021772 3.021751 4.320357 4.320320 1.107231 3.047782 3.047877 5.471068 5.470909 7.893977 7.893824 5.334197 5.897536 1.790000 1.789989 0.000000 3.998722 6.679853 2.066229 7.128230 3.395713 4.206696 2.143816 4.538116 2.693411 4.845576 3.916480 1.098938 5.711621 2.595699 6.206316 4.705963 8.098773 4.694955 4.785970 4.972992 3.637740 4.063824 0.000000 5.315876 6.886555 3.757511 6.728615 2.694131 4.637513 2.177470 3.930833 3.377298 4.718880 2.653817 1.104544 4.717076 3.937587 6.064579 6.259388 8.262068 5.164546 5.426931 3.750398 2.523584 2.453911 1.801448 0.000000 4.999465 7.073286 3.456076 7.255551 2.935919 4.476854 2.176964 4.327742 3.210011 4.948980 2.935535 1.107817 5.357169 3.655569 6.415132 5.903176 8.534510 4.642766 5.336930 3.886763 2.247958 3.322665 1.776630 1.786545 0.000000 7.073162 4.999128 7.255861 3.455360 2.936108 4.476856 4.327902 2.176979 4.949080 3.209910 2.935921 5.357273 1.107817 6.415243 3.655165 8.534418 5.902675 4.642827 5.336864 2.248577 3.887280 3.322862 6.303571 5.261136 5.655772 0.000000 6.886459 5.315609 6.728887 3.756934 2.694232 4.637492 3.930903 2.177476 4.718913 3.377229 2.654072 4.717105 1.104540 6.064653 3.937283 8.262038 6.258962 5.164564 5.426868 2.524066 3.750657 2.454042 5.589883 4.329635 5.261066 1.786553 0.000000 6.679490 3.998234 7.128227 2.065517 3.395753 4.206543 4.538072 2.143798 4.845461 2.693241 3.916702 5.711563 1.098945 6.206160 2.595237 8.098421 4.705338 4.694881 4.785739 3.638240 4.973241 4.063915 6.467322 5.589806 6.303426 1.776617 1.801452 0.000000 2.131268 6.471025 2.655448 8.230488 6.438200 4.713064 5.152321 6.885223 4.087753 6.153477 7.606305 5.410016 8.380212 2.730556 6.992535 1.103430 7.607001 4.883401 4.345376 8.390045 7.443237 8.126728 4.667703 6.353381 5.737831 8.978560 8.767818 8.736195 0.000000 2.053166 5.537285 3.753432 7.555239 6.823812 4.544513 5.728969 6.899125 4.427861 5.881528 8.175961 6.354892 8.330612 3.321446 6.355160 1.099584 6.429609 4.813835 3.793259 8.857520 8.236245 8.695168 5.739230 7.223447 6.861480 8.992396 8.834030 8.459786 1.817348 0.000000 2.131991 6.084592 2.665398 7.739641 6.405994 4.719029 5.157553 6.689365 4.082858 5.922354 7.650374 5.454487 8.086040 2.729264 6.595434 1.103415 7.106275 5.260741 4.182284 8.493416 7.687377 7.976739 4.645653 6.189394 6.088477 8.863334 8.370755 8.308010 1.793915 1.817054 0.000000 6.084520 2.131984 7.739599 2.665668 6.405967 4.719185 6.689383 5.157497 5.922432 4.082918 7.650346 8.086093 5.454138 6.595426 2.729382 7.106123 1.103416 5.260990 4.182475 7.687496 8.493417 7.976574 8.308244 8.370702 8.863339 6.088069 6.189006 4.645129 8.067431 6.864934 7.336162 0.000000 5.537508 2.053165 7.555483 3.753472 6.823876 4.544782 6.899335 5.728917 5.881825 4.427906 8.175997 8.330918 6.354513 6.355437 3.321452 6.429753 1.099584 4.814141 3.793624 8.236308 8.857624 8.695118 8.460326 8.834229 8.992646 6.860999 7.223098 5.738635 7.326966 5.974220 6.865255 1.817049 0.000000 6.471137 2.131274 8.230633 2.655265 6.438103 4.713309 6.885268 5.152117 6.153657 4.087722 7.606170 8.380267 5.409421 6.992696 2.730447 7.607057 1.103429 4.883794 4.345714 7.443170 8.390036 8.126417 8.736463 8.767721 8.978561 5.737141 6.352752 4.666908 8.433121 7.326919 8.067608 1.793914 1.817355 0.000000 0.5225662 0.3701654 0.2230815 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= 201 201 201 202 202 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8414 LenP2D= 27446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.00D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.693624449010 -821.807632745862 -0.114008296852 -821.873131072952 -0.065498327090 -821.429821813059 0.443309259893 -822.033194513647 -0.603372700588 -822.064909341287 -0.031714827641 -822.066941366719 -0.002032025431 -822.067277064340 -0.000335697621 -822.067293591735 -0.000016527395 -822.067462622643 -0.000169030908 -822.067462561267 0.000000061376 -822.067463001254 -0.000000439987 -822.067463113045 -0.000000111791 -822.067463150440 -0.000000037395 -822.067463151158 -0.000000000718 -822.067463151227 -0.000000000069 -822.067463151224 0.000000000004 -822.067463151 17 8.190598978864e+02 -4.446185316723e+03 1.542965784861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92861867e-04 -7.16712934e-01 -1.60929724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 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 0.018875166 0.009668956 -0.005642996 -0.018882351 0.009640386 -0.005666878 -0.066826179 -0.022293143 0.014928143 0.066824386 -0.022217435 0.015057843 0.000002859 -0.005052905 -0.003461890 -0.000001124 0.013346747 -0.004179546 0.006446309 -0.009337057 0.000355565 -0.006432173 -0.009331109 0.000357767 0.001385655 0.009952189 0.001009362 -0.001393545 0.009947311 0.001009349 0.000002954 -0.000431188 -0.001825568 -0.023468013 0.000844534 0.006369366 0.023469938 0.000873325 0.006381836 0.045724980 0.006750209 -0.008214324 -0.045719760 0.006691891 -0.008304401 0.003299967 0.004155831 -0.001657167 -0.003303490 0.004153115 -0.001648731 -0.000005090 0.003021210 0.002357316 0.000006849 -0.008933413 -0.006990747 -0.000741767 0.003465284 0.002439541 0.000732050 0.003464989 0.002438571 0.000000578 -0.002719821 0.001234832 0.010939511 -0.001553066 -0.003342802 0.004613885 -0.005560557 0.001937631 0.000616724 -0.004761577 -0.003265400 -0.000614009 -0.004765367 -0.003267708 -0.004606636 -0.005562100 0.001934670 -0.010941855 -0.001559820 -0.003347262 -0.006461429 0.000883025 -0.002188247 -0.004138429 0.005747620 -0.000299834 -0.005566734 0.002413512 0.003995014 0.005555708 0.002411902 0.003991992 0.004134210 0.005750999 -0.000304339 0.006470855 0.000895522 -0.002190958 0.066826179 0.013511987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.081970175756 -822.082013254024 -0.000043078268 -822.082012737768 0.000000516256 -822.082081339552 -0.000068601784 -822.082080000147 0.000001339405 -822.082081926801 -0.000001926654 -822.082081972999 -0.000000046198 -822.082081978951 -0.000000005952 -822.082081983033 -0.000000004082 -822.082081983141 -0.000000000108 -822.082081983128 0.000000000013 -822.082081983 11 8.181938516759e+02 -4.419645614927e+03 1.530211348252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|33 H 1S|2S|34 H 1S|2S 1.13241 0.85927 0.95084 0.89931 1.15585 1.00510 1.25036 0.37383 0.19847 0.46464 1.13241 0.85927 0.95084 0.89931 1.15602 1.00495 1.25035 0.37399 0.19832 0.46463 1.13251 0.85920 0.97054 0.86488 1.06412 1.27053 1.04742 0.25278 0.44522 0.38349 1.13251 0.85920 0.97054 0.86489 1.06402 1.27066 1.04740 0.25276 0.44530 0.38344 1.15917 0.83110 0.81864 0.73775 0.96631 0.95128 1.16220 0.06958 0.08468 0.42588 1.17418 0.81414 0.71663 0.71313 0.83617 0.95716 0.90765 0.05508 0.21832 0.20403 1.17447 0.81392 0.76494 0.35175 0.82474 0.92063 0.78048 -0.04282 0.01326 0.15382 1.17447 0.81392 0.76494 0.35173 0.82484 0.92053 0.78049 -0.04279 0.01334 0.15373 1.17427 0.81400 0.73965 0.44329 0.87194 0.89121 0.85486 -0.06112 -0.05144 0.18811 1.17427 0.81400 0.73965 0.44327 0.87194 0.89120 0.85487 -0.06107 -0.05137 0.18802 1.17423 0.81435 0.73412 0.71800 0.97493 0.76438 0.95515 0.19607 0.07986 0.23060 1.17414 0.81428 0.72054 0.73934 0.90831 0.93040 0.91119 0.18721 0.21850 0.20311 1.17414 0.81428 0.72054 0.73933 0.90818 0.93055 0.91117 0.18706 0.21861 0.20313 1.17461 0.81378 0.79539 0.30527 0.89022 0.80170 0.75417 0.08882 0.08902 0.17565 1.17461 0.81378 0.79539 0.30528 0.89010 0.80179 0.75420 0.08884 0.08899 0.17562 1.17437 0.81432 0.75145 0.66532 0.81189 0.84325 0.97374 0.11164 0.14870 0.20366 1.17437 0.81432 0.75145 0.66532 0.81217 0.84301 0.97371 0.11177 0.14858 0.20365 0.51017 0.25935 0.50624 0.19120 0.51269 0.23932 0.51269 0.23932 0.51044 0.25387 0.49732 0.17766 0.50974 0.26552 0.50571 0.26252 0.50570 0.26252 0.50975 0.26555 0.49730 0.17764 0.51007 0.25242 0.51360 0.25855 0.51009 0.25211 0.51009 0.25212 0.51360 0.25854 0.51007 0.25241 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 O O O O N 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 -0.290084 -0.290073 -0.290689 -0.290716 -0.206590 -0.596486 0.244811 0.244808 0.135247 0.135230 -0.641680 -0.807019 -0.806994 0.111370 0.111399 -0.498325 -0.498328 0.230478 0.302565 0.247996 0.247996 0.235696 0.325024 0.224738 0.231777 0.231773 0.224710 0.325056 0.237507 0.227850 0.237797 0.237790 0.227852 0.237514 0.00000 6.18795471e-04 -8.38467468e-01 -3.09165952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 -2.1312 -0.7858 2.2714 -112.8788 -73.0006 -101.0558 -0.0175 -0.0021 -0.3374 -17.2337 22.6444 -5.4107 -0.0175 -0.0021 -0.3374 -0.3101 26.4171 64.4467 -0.0315 49.7827 -1.3188 -0.0985 10.1900 17.2402 0.0041 -3716.0401 -2237.9644 -246.4131 -0.5015 -0.4830 -0.0286 93.2506 -0.3806 104.9183 -774.6149 -599.1217 -460.1165 15.0403 -0.0906 -0.0767 0 -822.082082 8.502E-9 9.515E-6 -12.8128447,16.8355869,-4.0227422,-0.0129829,-0.0015572,-0.2508273 C01 [X(C12H17N1O4)] 0.0006188 -0.8384675 -0.309166 @ 0.000030625 -0.000000833 0.000001649 -0.000034756 -0.000013778 0.000001773 0.000009396 -0.000015892 0.000000146 0.000004062 0.000011109 -0.000004270 0.000005709 0.000015007 0.000006576 0.000008679 -0.000006165 -0.000001913 0.000008404 0.000004972 -0.000005097 -0.000009179 -0.000014974 0.000001457 -0.000007336 -0.000001201 0.000009308 0.000003975 0.000014015 0.000000721 0.000004100 -0.000011178 -0.000000027 -0.000000396 0.000004606 -0.000009204 -0.000010322 -0.000015906 -0.000008773 -0.000012575 -0.000014159 -0.000000591 0.000002134 -0.000001650 0.000000353 -0.000036716 0.000021155 -0.000003182 0.000037206 0.000021799 -0.000002417 0.000000286 -0.000002608 -0.000002871 0.000001516 0.000000505 -0.000005040 0.000002958 0.000002406 0.000001942 0.000002560 0.000000662 0.000001446 0.000001142 0.000002024 -0.000000322 -0.000005677 0.000004264 0.000002331 -0.000001364 0.000003485 0.000002717 -0.000005122 0.000005829 0.000004423 0.000002925 0.000002692 0.000003733 -0.000003353 -0.000001324 0.000002329 0.000000656 -0.000004395 0.000001519 0.000003952 -0.000003497 0.000002908 0.000003300 -0.000002029 -0.000001508 0.000005637 0.000000259 -0.000000438 -0.000005474 0.000000205 -0.000000649 -0.000003033 -0.000002232 -0.000001482 -0.000003919 -0.000003172 0.000002451 222.1326999999999 AuxInfo=1/0/N:12,13,11,16,17,6,7,8,9,10,14,15,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:34OOO1O1NCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s7;s8;s1s3s9;s2s4s10;s1;s2;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000258005 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:12,13,11,16,17,6,7,8,9,10,14,15,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:34OOO1O1NCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s7;s8;s1s3s9;s2s4s10;s1;s2;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21101.inp" -scrdir="/scratch/" chk=000258005-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 000258005 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 16 16 16 16 14 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 15.9949146 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 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 0 2 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 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| 0.000114 0.000029 0.029192 0.008833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.436625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.1583288045 204 476 204 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 34 34 34 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 0 222.1326999999999 AuxInfo=1/0/N:12,13,11,16,17,6,7,8,9,10,14,15,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:34OOO1O1NCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s7;s8;s1s3s9;s2s4s10;s1;s2;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.426899 0.000000 2.322027 6.103438 0.000000 6.103319 2.322052 7.196768 0.000000 4.777224 4.777271 4.432353 4.432110 0.000000 2.716576 2.716798 3.802310 3.802345 2.798018 0.000000 3.685902 4.953518 3.021532 5.189498 1.422855 2.504523 0.000000 4.953385 3.685865 5.189654 3.021268 1.422861 2.504516 2.473727 0.000000 2.375179 4.092488 2.476998 4.918356 2.412369 1.526161 1.386661 2.851112 0.000000 4.092294 2.375223 4.918397 2.476940 2.412352 1.526159 2.851102 1.386636 2.508772 0.000000 6.123517 6.123559 5.418037 5.417771 1.479232 4.243139 2.503202 2.503246 3.753286 3.753292 0.000000 4.442534 6.421789 2.915739 6.592150 2.495098 3.944858 1.514046 3.782611 2.577812 4.339476 2.834867 0.000000 6.421605 4.442240 6.592333 2.915145 2.495190 3.944810 3.782654 1.514044 4.339479 2.577712 2.835106 4.857438 0.000000 1.412688 4.873441 1.266666 6.080268 3.787352 2.586225 2.505680 4.293520 1.473510 3.807804 5.005752 3.051547 5.760277 0.000000 4.873319 1.412693 6.080315 1.266665 3.787273 2.586303 4.293500 2.505558 3.807846 1.473501 5.005677 5.760268 3.051205 4.914082 0.000000 1.477390 5.649768 2.682352 7.452409 6.139859 4.190989 4.931172 6.397858 3.732325 5.548148 7.421947 5.393244 7.855788 2.437765 6.241161 0.000000 5.649841 1.477389 7.452527 2.682395 6.139850 4.191216 6.397956 4.931077 5.548336 3.732353 7.421918 7.855934 5.392822 6.241301 2.437771 6.717482 0.000000 3.138294 3.138567 4.284463 4.284531 3.179554 1.111947 2.992415 2.992418 2.171848 2.171854 4.468306 4.364511 4.364515 3.115288 3.115389 4.540924 4.541238 0.000000 2.267122 2.267395 3.939557 3.939685 3.816390 1.096173 3.386277 3.386262 2.166212 2.166210 5.284946 4.727972 4.727875 2.681179 2.681303 3.643947 3.644251 1.762227 0.000000 6.819401 6.215772 6.359745 5.258385 2.119063 4.638747 3.376476 2.646437 4.469370 3.939010 1.099912 3.892998 2.553954 5.823289 5.017453 8.184856 7.419633 4.713951 5.696497 0.000000 6.215668 6.819491 5.258523 6.359529 2.119044 4.638725 2.646289 3.376528 3.938922 4.469373 1.099914 2.553483 3.893275 5.017429 5.823245 7.419584 8.184897 4.713968 5.696462 1.777693 0.000000 6.655537 6.655493 5.749530 5.749137 2.165045 4.932237 3.021772 3.021751 4.320357 4.320321 1.107232 3.047783 3.047877 5.471069 5.470909 7.893978 7.893824 5.334197 5.897537 1.790000 1.789989 0.000000 3.998722 6.679853 2.066229 7.128231 3.395713 4.206696 2.143816 4.538117 2.693411 4.845576 3.916480 1.098938 5.711622 2.595699 6.206317 4.705964 8.098773 4.694955 4.785970 4.972992 3.637741 4.063824 0.000000 5.315875 6.886555 3.757511 6.728615 2.694131 4.637513 2.177470 3.930834 3.377298 4.718879 2.653817 1.104545 4.717076 3.937587 6.064580 6.259388 8.262068 5.164546 5.426931 3.750398 2.523585 2.453911 1.801448 0.000000 4.999465 7.073286 3.456077 7.255551 2.935918 4.476854 2.176964 4.327742 3.210011 4.948979 2.935536 1.107817 5.357169 3.655569 6.415132 5.903176 8.534510 4.642766 5.336930 3.886763 2.247959 3.322665 1.776630 1.786545 0.000000 7.073161 4.999128 7.255861 3.455360 2.936108 4.476855 4.327901 2.176978 4.949079 3.209911 2.935920 5.357273 1.107817 6.415243 3.655165 8.534418 5.902675 4.642827 5.336865 2.248577 3.887279 3.322862 6.303571 5.261136 5.655772 0.000000 6.886458 5.315610 6.728888 3.756935 2.694233 4.637492 3.930903 2.177476 4.718912 3.377230 2.654072 4.717106 1.104541 6.064653 3.937283 8.262038 6.258962 5.164564 5.426869 2.524066 3.750657 2.454043 5.589883 4.329635 5.261066 1.786553 0.000000 6.679490 3.998235 7.128227 2.065518 3.395753 4.206542 4.538072 2.143797 4.845460 2.693242 3.916701 5.711563 1.098945 6.206161 2.595237 8.098421 4.705339 4.694881 4.785740 3.638239 4.973240 4.063915 6.467322 5.589806 6.303426 1.776617 1.801452 0.000000 2.131268 6.471025 2.655448 8.230488 6.438199 4.713064 5.152322 6.885223 4.087753 6.153476 7.606305 5.410016 8.380212 2.730556 6.992536 1.103430 7.607001 4.883401 4.345375 8.390045 7.443237 8.126728 4.667703 6.353380 5.737831 8.978560 8.767819 8.736195 0.000000 2.053166 5.537285 3.753431 7.555239 6.823812 4.544514 5.728969 6.899126 4.427862 5.881528 8.175961 6.354892 8.330613 3.321446 6.355161 1.099583 6.429610 4.813835 3.793259 8.857520 8.236245 8.695168 5.739230 7.223446 6.861480 8.992396 8.834031 8.459786 1.817348 0.000000 2.131992 6.084592 2.665397 7.739642 6.405993 4.719029 5.157553 6.689366 4.082858 5.922354 7.650374 5.454487 8.086041 2.729263 6.595435 1.103415 7.106275 5.260741 4.182283 8.493416 7.687377 7.976739 4.645653 6.189393 6.088477 8.863334 8.370755 8.308011 1.793914 1.817053 0.000000 6.084519 2.131983 7.739599 2.665668 6.405967 4.719184 6.689383 5.157497 5.922431 4.082918 7.650345 8.086093 5.454138 6.595425 2.729382 7.106123 1.103416 5.260990 4.182475 7.687495 8.493416 7.976574 8.308244 8.370701 8.863339 6.088069 6.189006 4.645130 8.067430 6.864933 7.336162 0.000000 5.537508 2.053166 7.555483 3.753472 6.823876 4.544782 6.899336 5.728917 5.881825 4.427907 8.175997 8.330918 6.354514 6.355438 3.321452 6.429753 1.099584 4.814142 3.793624 8.236308 8.857624 8.695119 8.460327 8.834229 8.992647 6.861000 7.223098 5.738636 7.326966 5.974221 6.865256 1.817048 0.000000 6.471136 2.131274 8.230633 2.655265 6.438102 4.713308 6.885268 5.152117 6.153656 4.087722 7.606169 8.380267 5.409422 6.992696 2.730446 7.607057 1.103428 4.883794 4.345713 7.443170 8.390036 8.126418 8.736463 8.767720 8.978561 5.737140 6.352752 4.666908 8.433120 7.326919 8.067608 1.793914 1.817354 0.000000 C12H17NO4 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 0 222.1326999999999 AuxInfo=1/0/N:12,13,11,16,17,6,7,8,9,10,14,15,5,3,4,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:34OOO1O1NCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s7;s8;s1s3s9;s2s4s10;s1;s2;s6;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5225662 0.3701654 0.2230815 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= 9316 NPrTT= 47379 LenC2= 8414 LenP2D= 27446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.00D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.706881879278 -821.807511644959 -0.100629765680 -821.843801768823 -0.036290123864 -821.451444001156 0.392357767667 -822.059433592310 -0.607989591155 -822.076143621491 -0.016710029181 -822.081324762945 -0.005181141453 -822.081983830713 -0.000659067769 -822.082004098217 -0.000020267504 -822.082076126761 -0.000072028544 -822.082075805376 0.000000321385 -822.082076503377 -0.000000698001 -822.082076625444 -0.000000122067 -822.082076678368 -0.000000052924 -822.082076680781 -0.000000002413 -822.082076680955 -0.000000000174 -822.082076681031 -0.000000000076 -822.082076681092 -0.000000000061 -822.082076681 18 8.181939271891e+02 -4.419645938371e+03 1.530211605696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942003. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 4.65D+02 1.72D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 2.40D+02 3.82D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 6.70D-01 8.73D-02. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 1.74D-04 1.48D-03. 65 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 1.40D-08 1.98D-05. 6 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 2.60D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 9.11D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 481 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.229 0.003 208.361 0.001 -3.929 91.602 354.980 0.011 396.806 0.004 -12.631 155.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.300S 2018-02-22T13:38:41.000+01:00 -18.79088 -18.79087 -18.74067 -18.74066 -14.05765 -10.01372 -10.01372 -9.96444 -9.96442 -9.94687 -9.93889 -9.93889 -9.91233 -9.91232 -9.89524 -9.89521 -9.89243 -0.98873 -0.98849 -0.90876 -0.90836 -0.90079 -0.75023 -0.74302 -0.67373 -0.67207 -0.66082 -0.63690 -0.62163 -0.57239 -0.56902 -0.53068 -0.50370 -0.47022 -0.44423 -0.43950 -0.42530 -0.41725 -0.41284 -0.40869 -0.40827 -0.39722 -0.39341 -0.38029 -0.37760 -0.36842 -0.36810 -0.36351 -0.36322 -0.35193 -0.34243 -0.33824 -0.32967 -0.32081 -0.31923 -0.29823 -0.29267 -0.28408 -0.24158 -0.24155 -0.22784 -0.21383 -0.20648 -0.17470 -0.08224 -0.04760 0.04235 0.04269 0.04666 0.05791 0.06301 0.07767 0.09620 0.10074 0.10536 0.10577 0.11860 0.12405 0.13725 0.15229 0.15632 0.15680 0.16186 0.16633 0.18044 0.18213 0.18296 0.18359 0.19270 0.19275 0.19351 0.21125 0.21348 0.21681 0.22384 0.22927 0.23657 0.23935 0.24497 0.25031 0.25902 0.26378 0.27357 0.27502 0.27848 0.28975 0.29233 0.30183 0.31634 0.31937 0.32723 0.33066 0.34760 0.34890 0.36624 0.36706 0.36902 0.38246 0.39376 0.40972 0.41671 0.41726 0.43170 0.45214 0.45262 0.47282 0.48923 0.50098 0.50504 0.52057 0.53927 0.55328 0.55506 0.56494 0.58112 0.58345 0.63246 0.66791 0.70448 0.71543 0.71608 0.74383 0.76371 0.78337 0.79251 0.79938 0.83620 0.84312 0.84472 0.85934 0.86034 0.88715 0.88944 0.90027 0.94870 0.97024 0.97734 0.98509 0.99658 1.01167 1.03796 1.04575 1.05053 1.05570 1.05718 1.07508 1.08021 1.10952 1.11353 1.12287 1.13733 1.16883 1.17531 1.20460 1.21254 1.25046 1.25262 1.28784 1.33078 1.34999 1.36721 1.43075 1.47447 1.68058 1.69135 1.75284 1.76818 22.32875 22.41352 22.51903 22.51920 22.53143 22.57323 22.60017 22.63621 22.63691 22.68497 22.74685 22.75565 31.50585 41.52087 41.53191 41.57009 41.57550 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 O O O O N 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 -0.290113 -0.290101 -0.290721 -0.290749 -0.206742 -0.596678 0.244851 0.244849 0.135312 0.135298 -0.641685 -0.806902 -0.806877 0.111423 0.111452 -0.498337 -0.498340 0.230508 0.302563 0.248004 0.248004 0.235723 0.324989 0.224716 0.231760 0.231756 0.224688 0.325021 0.237508 0.227851 0.237803 0.237796 0.227853 0.237515 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 O N C C C C C C C C C C C C -0.290113 -0.290101 -0.290721 -0.290749 -0.206742 -0.063606 0.244851 0.244849 0.135312 0.135298 0.090046 -0.025437 -0.025412 0.111423 0.111452 0.204825 0.204824 0.00000 1.56517279e-04 8.05646204e-01 3.86092456e-01 1.99229088e+02 2.63329969e-03 2.08360801e+02 9.47212581e-04 -3.92915392e+00 9.16021381e+01 -0.9786 -0.0006 0.0000 0.0006 4.2842 9.8806 35.1391 39.7046 50.2831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1384 39.6405 50.2826 68.9450 99.4760 104.3543 106.3116 123.7164 146.8924 155.3039 163.3441 179.8436 187.6949 217.9673 234.1785 287.0534 289.3418 297.2290 317.9036 336.7220 348.6614 367.0131 393.5414 415.8443 421.5074 503.0964 547.3282 590.6663 609.5783 642.5634 661.3655 697.3452 720.9545 726.6846 769.6668 815.4632 884.1290 941.9111 955.5048 989.2042 1025.5625 1034.6006 1045.9636 1046.3685 1102.8133 1107.0459 1111.4048 1111.5108 1121.5727 1140.7799 1142.5297 1148.6636 1160.5300 1199.2381 1241.7213 1284.7782 1296.5619 1319.2765 1362.6133 1401.4602 1402.9067 1420.7136 1421.7569 1445.3919 1445.8418 1448.9230 1449.2972 1452.0964 1464.1539 1464.5040 1479.3008 1479.8718 1485.5471 1501.3674 1502.6805 1575.6236 1592.4075 1595.6859 1646.8791 2930.4669 2974.1487 2974.4715 2981.6465 2998.9811 2999.2414 3055.6333 3055.8921 3088.2786 3097.9832 3098.1456 3113.6527 3113.9197 3129.3261 3131.7426 3140.1698 3140.3465 4.1645 5.0194 5.3774 3.3828 1.7280 1.1400 1.5374 3.1520 3.0165 1.0882 3.0024 2.9372 1.2023 1.1859 2.1856 5.0714 3.2357 3.8950 5.0033 4.1926 6.4792 3.4098 5.2949 5.0025 2.6138 5.1491 4.2459 3.2540 3.8369 5.5276 5.2543 5.1894 8.8849 6.6689 4.7679 4.7531 4.8204 3.1801 1.9931 3.1983 2.0230 2.7849 1.5362 1.5729 2.9495 1.5963 1.2652 1.2679 2.7376 1.4588 1.6526 2.1391 4.9103 1.5330 1.5417 6.0707 6.6687 3.2155 2.6618 1.2172 1.2407 1.1924 1.1979 1.1127 1.0907 1.0510 1.0515 1.1666 1.0532 1.0524 1.0555 1.0844 1.0758 1.0583 1.0539 5.4671 7.6229 7.7394 7.0136 1.0733 1.0409 1.0413 1.0453 1.0295 1.0295 1.0940 1.0939 1.0882 1.1040 1.1040 1.0983 1.0983 1.1009 1.0864 1.1044 1.1044 0.0030 0.0046 0.0080 0.0095 0.0101 0.0073 0.0102 0.0284 0.0383 0.0155 0.0472 0.0560 0.0250 0.0332 0.0706 0.2462 0.1596 0.2027 0.2979 0.2801 0.4641 0.2706 0.4832 0.5097 0.2736 0.7679 0.7494 0.6689 0.8400 1.3447 1.3541 1.4868 2.7209 2.0749 1.6641 1.8622 2.2201 1.6623 1.0721 1.8439 1.2537 1.7563 0.9902 1.0147 2.1135 1.1526 0.9208 0.9229 2.0289 1.1185 1.2710 1.6629 3.8965 1.2990 1.4005 5.9040 6.6051 3.2974 2.9118 1.4085 1.4387 1.4180 1.4266 1.3696 1.3433 1.3000 1.3013 1.4494 1.3303 1.3299 1.3609 1.3992 1.3987 1.4055 1.4022 7.9968 11.3888 11.6105 11.2077 5.4307 5.4248 5.4280 5.4754 5.4552 5.4565 6.0182 6.0185 6.1149 6.2427 6.2433 6.2735 6.2744 6.3521 6.2776 6.4165 6.4171 0.1485 0.4141 6.3493 0.1268 1.4775 0.0449 0.6759 2.8758 1.0654 0.3268 7.8060 1.3994 3.6269 0.2242 4.3983 0.5392 8.2076 1.4834 25.6157 2.4205 2.1256 5.4203 3.4264 10.6674 0.0213 11.5576 4.0446 1.6604 0.2699 5.0099 2.6482 8.8793 2.8953 13.3330 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