Gaussian 09 GINC-KIMIK2029 CBGUSER 000297663 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:12,20,19,17,18,16,13,15,14,11,10,4,9,5,3,8,7,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s8;s3;s9s10;s4;s5;s7;s8;s9;s13;s14s17;s15;s16s19;s10;s11;s12;s12;s12;s13;s14;s15;s16;s1;s1;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29831.inp" -scrdir="/scratch/" chk=000297663.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297663 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 6 30 31 3 6 8 4 10 5 12 7 13 7 14 9 15 11 16 11 21 22 23 24 25 17 26 18 27 19 28 20 29 18 32 33 20 34 35 1.4189 1.0147 1.0129 1.4387 1.408 1.4664 1.3969 1.4602 1.4265 1.4982 1.421 1.4393 1.4386 1.4361 1.418 1.4156 1.4524 1.4126 1.3499 1.09 1.0895 1.1007 1.0993 1.0992 1.3671 1.0931 1.3687 1.0907 1.388 1.0923 1.3868 1.0889 1.4277 1.0888 1.0878 1.4063 1.0889 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 30 3 3 6 2 2 4 3 3 5 4 4 7 1 1 2 5 5 6 2 2 9 8 8 11 3 3 11 9 9 10 4 4 4 23 23 24 5 5 17 7 7 18 8 8 19 9 9 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 31 6 8 8 4 10 10 5 12 12 7 13 13 2 7 7 6 14 14 9 15 15 11 16 16 11 21 21 10 22 22 23 24 25 24 25 25 17 26 26 18 27 27 19 28 28 20 29 29 18 32 32 17 33 33 20 34 34 19 35 35 115.2678 115.483 111.3224 117.9133 118.1918 123.8877 121.2062 117.9959 120.7053 119.7195 120.3683 119.9084 119.7973 121.8763 118.3098 121.2169 118.4195 120.3502 119.3213 118.8214 121.8491 119.3917 122.9564 117.5626 119.3163 120.4353 120.1357 121.9943 117.6229 120.349 120.706 117.6949 121.5502 112.7939 111.0803 111.4271 106.7286 106.4135 108.1114 121.4979 117.8369 120.6646 121.3506 118.9407 119.6964 121.1679 120.0172 118.741 120.4129 119.3657 120.2157 120.0616 121.1867 118.7513 119.9546 121.2036 118.8404 120.4737 119.9894 119.5329 119.4886 120.5918 119.9033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 30 30 31 31 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 12 12 3 3 3 5 5 5 4 4 13 13 4 4 7 7 1 1 2 2 5 5 6 6 2 2 15 15 2 2 9 9 8 8 16 16 8 8 11 11 3 3 21 21 5 5 26 26 7 7 27 27 8 8 28 28 9 9 29 29 13 13 32 32 15 15 34 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 6 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 12 12 12 12 12 12 7 7 7 7 13 13 13 13 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 2 7 2 7 4 10 4 10 1 7 1 7 9 15 9 15 5 12 5 12 11 21 11 21 7 13 7 13 23 24 25 23 24 25 6 14 6 14 17 26 17 26 5 14 5 14 18 27 18 27 11 16 11 16 19 28 19 28 10 22 10 22 20 29 20 29 9 22 9 22 18 32 18 32 17 33 17 33 20 34 20 34 19 35 19 35 14 33 14 33 16 35 16 35 28.8117 -152.5178 160.9084 -20.4212 -12.8833 163.6407 168.0586 -15.4174 -166.3759 14.9792 12.6241 -166.0209 17.8046 -158.6735 -161.1928 22.3291 2.721 -177.9857 -173.7092 5.5841 3.6209 -174.2721 -179.8369 2.2701 5.4129 -176.0959 -173.8837 4.6076 171.9835 -68.241 52.3678 -8.7246 111.051 -128.3403 -3.2417 177.7756 178.2136 -0.7691 -177.9649 2.3198 0.548 -179.1674 174.1308 -6.9184 -7.1868 171.764 0.537 179.2553 -178.4189 0.2995 -8.1905 175.6633 168.4762 -7.6699 -176.8556 6.3085 6.6057 -170.2301 -3.9355 178.569 172.2224 -5.2731 3.5 -177.3726 -172.6144 6.513 6.2955 -176.3067 -175.8677 1.53 -0.0593 -179.8533 179.6481 -0.1459 -0.0448 179.5235 -178.7536 0.8147 -1.2985 179.4371 175.5768 -3.6876 2.0015 -179.4676 -177.1184 1.4125 -0.1983 -179.7768 179.6007 0.0222 -3.1209 178.3379 176.1468 -2.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10227 LenP2D= 33748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.35D-05 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00935 0.01382 0.01480 0.01520 0.01616 0.01650 0.01689 0.01710 0.01755 0.01788 0.01805 0.01873 0.01910 0.01935 0.01960 0.01970 0.02012 0.02042 0.02053 0.02063 0.02092 0.02108 0.02135 0.02166 0.02180 0.02231 0.02272 0.02306 0.04034 0.06971 0.07189 0.13525 0.15912 0.15979 0.15986 0.15992 0.15995 0.15997 0.15998 0.16003 0.16010 0.16023 0.16073 0.16120 0.16188 0.16564 0.21894 0.21991 0.22456 0.22497 0.22690 0.23836 0.24484 0.24574 0.24655 0.24728 0.24887 0.25995 0.30034 0.32664 0.32768 0.33673 0.33814 0.33984 0.34288 0.34531 0.34709 0.34798 0.34881 0.34938 0.34948 0.35013 0.35048 0.35084 0.35358 0.36521 0.37543 0.37897 0.38864 0.39033 0.39507 0.39777 0.40353 0.40879 0.41825 0.42073 0.43030 0.44718 0.45397 0.45646 0.46478 0.47057 0.48315 0.49185 0.51360 0.53748 0.56315 0.61067 RFO step: Lambda=-1.17551270D-07. 1 2 0.00076432 0.00000077 0.00000112 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64584 1.92324 1.92208 2.75816 2.70443 2.78733 2.69137 2.74756 2.71074 2.87852 2.74982 2.72550 2.73025 2.71517 2.73021 2.71115 2.73267 2.69433 2.60098 2.06544 2.07241 2.07688 2.09119 2.09191 2.63359 2.06578 2.63555 2.07122 2.65723 2.06671 2.64970 2.07271 2.70108 2.07045 2.06968 2.68289 2.07100 2.06963 2.07555 2.06547 2.02951 2.05145 2.07644 2.15448 2.13592 2.05853 2.08780 2.07183 2.08737 2.12397 2.09080 2.14365 2.04849 2.12972 2.06096 2.09229 2.09549 2.07695 2.11071 2.08247 2.16419 2.03403 2.08256 2.10329 2.09579 2.13594 2.06856 2.07847 2.11119 2.06661 2.10400 1.96282 1.94355 1.95236 1.85954 1.86940 1.87060 2.13276 2.08430 2.06602 2.12635 2.09610 2.05891 2.12745 2.09161 2.06031 2.11612 2.06808 2.09863 2.09629 2.09502 2.09172 2.08540 2.10047 2.09706 2.10544 2.08433 2.09324 2.07419 2.10600 2.10233 0.22887 -2.89046 2.86059 -0.25874 -0.16370 2.93103 3.01964 -0.16882 -2.85803 0.26092 0.23980 -2.92445 0.20858 -2.85444 -2.88865 0.33152 -0.02530 3.11081 -3.11927 0.01684 0.01793 -3.10064 3.11400 -0.00457 0.11614 -3.04977 -3.01986 0.09742 -3.09586 -1.01010 1.08264 0.04008 2.12584 -2.06460 -0.01778 3.13154 -3.13636 0.01296 -3.11830 0.03931 -0.00047 -3.12604 2.94343 -0.20604 -0.17640 2.95732 -0.01412 3.06122 3.13526 -0.07258 -0.09726 3.10404 2.97153 -0.11036 -3.12930 0.10788 0.08887 -2.95713 -0.05562 -3.14083 3.02653 -0.05868 0.04980 -3.12030 -3.03164 0.08145 0.09694 -3.10225 -3.06781 0.01619 -0.01147 -3.13454 3.11426 -0.00880 0.00227 3.11937 -3.07442 0.04268 -0.00477 -3.12639 3.04287 -0.07874 0.03775 3.14050 -3.07485 0.02790 0.01060 -3.10655 3.13370 0.01655 -0.06050 3.11985 3.06101 -0.04182 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00009 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00010 0.00007 -0.00003 0.00006 -0.00002 -0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00014 -0.00005 0.00013 -0.00018 -0.00008 -0.00040 -0.00021 -0.00026 0.00010 0.00005 0.00001 -0.00005 -0.00020 -0.00026 0.00013 -0.00002 0.00035 0.00021 0.00006 0.00013 0.00013 0.00020 -0.00006 0.00013 -0.00013 0.00007 -0.00005 -0.00011 0.00004 -0.00003 -0.00011 0.00003 -0.00021 -0.00007 -0.00005 -0.00002 0.00000 0.00003 -0.00012 -0.00027 0.00003 -0.00012 0.00031 0.00015 0.00011 -0.00005 0.00021 0.00019 0.00007 0.00005 -0.00022 -0.00006 -0.00007 0.00009 0.00016 0.00001 -0.00001 0.00000 -0.00003 -0.00009 -0.00010 -0.00015 -0.00002 0.00001 0.00010 -0.00004 0.00003 -0.00007 0.00007 -0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00007 -0.00002 -0.00012 -0.00003 -0.00002 -0.00005 -0.00002 -0.00003 -0.00014 -0.00013 -0.00021 -0.00007 0.00001 0.00007 0.00000 0.00013 -0.00012 0.00012 -0.00020 0.00008 -0.00009 0.00011 -0.00002 -0.00022 0.00010 0.00012 -0.00007 -0.00007 0.00014 -0.00005 0.00018 -0.00014 0.00005 0.00004 -0.00009 -0.00008 0.00010 -0.00002 0.00002 0.00006 -0.00009 0.00007 -0.00007 -0.00001 -0.00002 0.00006 -0.00002 0.00005 0.00008 -0.00013 0.00007 0.00017 -0.00025 0.00007 0.00007 -0.00013 0.00004 -0.00008 0.00004 -0.00002 -0.00012 0.00014 -0.00001 -0.00016 0.00017 0.00005 -0.00010 0.00005 -0.00008 0.00003 0.00005 0.00137 0.00132 0.00030 0.00025 0.00022 0.00053 0.00012 0.00042 -0.00012 -0.00007 -0.00001 0.00004 -0.00043 -0.00032 -0.00053 -0.00042 -0.00030 -0.00012 -0.00062 -0.00044 -0.00013 -0.00029 0.00016 0.00000 0.00024 0.00027 0.00006 0.00009 0.00246 0.00243 0.00235 0.00265 0.00262 0.00254 -0.00011 0.00012 -0.00014 0.00009 -0.00003 0.00013 0.00000 0.00016 0.00006 -0.00017 0.00002 -0.00022 -0.00010 -0.00022 0.00013 0.00002 0.00011 -0.00001 0.00002 -0.00009 0.00007 -0.00005 0.00017 0.00006 0.00020 0.00019 0.00031 0.00031 -0.00009 0.00009 -0.00021 -0.00003 -0.00018 -0.00018 -0.00002 -0.00002 -0.00008 0.00004 -0.00024 -0.00012 0.00001 0.00006 0.00011 0.00016 -0.00006 -0.00023 0.00006 -0.00011 0.00021 0.00010 0.00003 -0.00008 0.00008 0.00004 -0.00005 -0.00010 -0.00013 -0.00003 0.00004 0.00014 2.64600 1.92325 1.92206 2.75816 2.70439 2.78723 2.69127 2.74742 2.71072 2.87853 2.74992 2.72546 2.73028 2.71510 2.73028 2.71112 2.73262 2.69433 2.60098 2.06545 2.07239 2.07684 2.09114 2.09192 2.63360 2.06577 2.63557 2.07121 2.65719 2.06670 2.64963 2.07269 2.70096 2.07042 2.06966 2.68284 2.07098 2.06960 2.07542 2.06534 2.02929 2.05138 2.07646 2.15455 2.13592 2.05866 2.08768 2.07195 2.08717 2.12405 2.09071 2.14377 2.04847 2.12950 2.06106 2.09241 2.09542 2.07688 2.11086 2.08242 2.16438 2.03389 2.08261 2.10333 2.09570 2.13586 2.06866 2.07845 2.11121 2.06667 2.10391 1.96289 1.94347 1.95234 1.85952 1.86946 1.87058 2.13281 2.08438 2.06589 2.12642 2.09627 2.05866 2.12752 2.09169 2.06017 2.11616 2.06800 2.09868 2.09627 2.09491 2.09186 2.08540 2.10031 2.09722 2.10549 2.08424 2.09329 2.07411 2.10603 2.10238 0.23024 -2.88914 2.86089 -0.25849 -0.16348 2.93156 3.01976 -0.16839 -2.85815 0.26085 0.23978 -2.92441 0.20816 -2.85475 -2.88918 0.33110 -0.02560 3.11069 -3.11989 0.01641 0.01779 -3.10093 3.11416 -0.00456 0.11638 -3.04950 -3.01980 0.09751 -3.09340 -1.00767 1.08499 0.04273 2.12846 -2.06207 -0.01789 3.13166 -3.13650 0.01305 -3.11833 0.03945 -0.00047 -3.12588 2.94349 -0.20621 -0.17638 2.95710 -0.01422 3.06100 3.13540 -0.07257 -0.09715 3.10403 2.97155 -0.11045 -3.12924 0.10784 0.08904 -2.95708 -0.05543 -3.14064 3.02684 -0.05837 0.04971 -3.12021 -3.03185 0.08142 0.09675 -3.10242 -3.06783 0.01617 -0.01156 -3.13449 3.11402 -0.00891 0.00228 3.11944 -3.07431 0.04284 -0.00484 -3.12662 3.04293 -0.07885 0.03795 3.14060 -3.07482 0.02782 0.01068 -3.10652 3.13365 0.01645 -0.06063 3.11983 3.06105 -0.04168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.006283 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.590554e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 6 30 31 3 6 8 4 10 5 12 7 13 7 14 9 15 11 16 11 21 22 23 24 25 17 26 18 27 19 28 20 29 18 32 33 20 34 35 1.4001 1.0177 1.0171 1.4596 1.4311 1.475 1.4242 1.4539 1.4345 1.5232 1.4551 1.4423 1.4448 1.4368 1.4448 1.4347 1.4461 1.4258 1.3764 1.093 1.0967 1.099 1.1066 1.107 1.3936 1.0932 1.3947 1.096 1.4061 1.0937 1.4022 1.0968 1.4293 1.0956 1.0952 1.4197 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 30 3 3 6 2 2 4 3 3 5 4 4 7 1 1 2 5 5 6 2 2 9 8 8 11 3 3 11 9 9 10 4 4 4 23 23 24 5 5 17 7 7 18 8 8 19 9 9 20 13 13 18 14 14 17 15 15 20 16 16 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 31 6 8 8 4 10 10 5 12 12 7 13 13 2 7 7 6 14 14 9 15 15 11 16 16 11 21 21 10 22 22 23 24 25 24 25 25 17 26 26 18 27 27 19 28 28 20 29 29 18 32 32 17 33 33 20 34 34 19 35 35 118.9205 118.3429 116.2821 117.5394 118.9715 123.4427 122.379 117.945 119.6219 118.7073 119.5974 121.6945 119.7943 122.8223 117.3696 122.0242 118.0841 119.8794 120.0628 119.0007 120.935 119.3168 123.9992 116.5411 119.3218 120.5098 120.0797 122.3801 118.5196 119.0874 120.9622 118.4078 120.5503 112.4614 111.357 111.8617 106.5439 107.109 107.1773 122.198 119.4219 118.374 121.8308 120.0977 117.9668 121.894 119.8406 118.0469 121.2449 118.492 120.2429 120.1086 120.036 119.8469 119.4847 120.3479 120.1525 120.6329 119.4235 119.9337 118.8423 120.6651 120.4548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 31 31 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 12 12 3 3 3 5 5 5 4 4 13 13 4 4 7 7 1 1 2 2 5 5 6 6 2 2 15 15 2 2 9 9 8 8 16 16 8 8 11 11 3 3 21 21 5 5 26 26 7 7 27 27 8 8 28 28 9 9 29 29 13 13 32 32 15 15 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 6 6 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 12 12 12 12 12 12 7 7 7 7 13 13 13 13 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 2 7 2 7 4 10 4 10 1 7 1 7 9 15 9 15 5 12 5 12 11 21 11 21 7 13 7 13 23 24 25 23 24 25 6 14 6 14 17 26 17 26 5 14 5 14 18 27 18 27 11 16 11 16 19 28 19 28 10 22 10 22 20 29 20 29 9 22 9 22 18 32 18 32 17 33 17 33 20 34 20 34 19 35 19 35 14 33 14 33 16 35 16 13.1135 -165.6112 163.8999 -14.8248 -9.3795 167.9357 173.0124 -9.6725 -163.753 14.9494 13.7393 -167.5584 11.9509 -163.5471 -165.5074 18.9946 -1.4495 178.2366 -178.7211 0.965 1.0271 -177.6533 178.4188 -0.2616 6.6542 -174.7391 -173.025 5.5818 -177.3799 -57.8745 62.0307 2.2964 121.8019 -118.293 -1.0186 179.4239 -179.7002 0.7424 -178.6652 2.2523 -0.0267 -179.1091 168.6461 -11.8052 -10.107 169.4418 -0.8091 175.3947 179.6374 -4.1587 -5.5724 177.8482 170.2562 -6.3233 -179.2958 6.1812 5.0918 -169.4312 -3.1869 -179.9563 173.4075 -3.3619 2.8531 -178.7798 -173.7004 4.6667 5.5542 -177.7456 -175.7726 0.9277 -0.6575 -179.5958 178.4342 -0.5041 0.1302 178.727 -176.1514 2.4454 -0.2735 -179.1287 174.3438 -4.5114 2.1627 179.9372 -176.1761 1.5984 0.6073 -177.9923 179.5477 0.9481 -3.4662 178.7545 175.3832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 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3.772682 6.386990 6.697414 5.387991 0.000000 5.325802 3.831069 4.325440 5.747412 6.602172 5.036867 6.305523 2.492342 1.425776 3.746751 2.488110 6.585939 8.024456 7.529654 2.813635 0.000000 5.105819 5.170593 4.940980 3.802915 2.482827 4.300826 2.856073 6.610124 7.608539 6.255195 7.421052 4.411890 1.393638 2.439363 7.300874 8.978540 0.000000 4.244342 4.958596 5.140821 4.313474 2.879246 3.791360 2.474522 6.291958 7.477139 6.566746 7.560593 5.285882 2.446179 1.394673 6.731824 8.762503 1.429349 0.000000 4.198986 3.854165 4.998893 6.305652 6.672977 4.486676 5.889271 2.483405 2.827071 5.113408 4.267133 7.527871 8.073643 6.773886 1.406147 2.429462 8.704947 8.126184 0.000000 5.258295 4.361819 5.202928 6.607098 7.242729 5.308483 6.686278 2.887566 2.464307 4.912291 3.777162 7.628161 8.674277 7.742393 2.455053 1.402160 9.473440 9.058086 1.419726 0.000000 5.883899 3.483339 2.196835 2.694113 4.121786 4.653543 4.922508 3.955950 3.441466 1.092985 2.133472 2.475518 5.126194 6.335747 5.369687 4.615422 6.465429 6.993109 6.167450 5.866635 0.000000 6.237108 3.973828 3.474843 4.638848 5.908469 5.385081 6.219860 3.479197 2.191515 2.152111 1.096673 4.879556 7.162316 7.638770 4.634064 2.696638 8.385769 8.601224 4.878814 4.093577 2.465229 0.000000 6.294544 4.716299 3.475972 2.192575 2.704937 4.951132 4.147899 5.991659 6.254616 3.985588 5.361061 1.099037 2.572983 5.077087 7.246741 7.645215 3.897654 4.995443 8.454319 8.643277 3.552615 5.974096 0.000000 6.169085 4.240328 2.855435 2.184629 3.325584 4.859986 4.528554 5.270594 5.210493 2.835903 4.121393 1.106608 3.824681 5.734223 6.659141 6.528596 5.176899 6.010644 7.714691 7.668794 2.220735 4.580894 1.767793 0.000000 6.368195 4.284569 2.891255 2.191231 3.311373 4.971874 4.581601 5.270139 5.248176 2.911304 4.208492 1.106990 3.735883 5.768506 6.576836 6.544018 5.110061 5.996446 7.625764 7.630448 2.319319 4.691308 1.774583 1.781451 0.000000 5.891540 4.994038 4.176501 2.768736 2.196400 4.699629 3.471365 6.429295 7.069808 5.165570 6.495357 2.665991 1.093165 3.907667 7.452111 8.489573 2.141314 3.427755 8.790605 9.266218 5.046760 7.297772 1.887683 3.471124 3.298765 0.000000 2.533665 4.154360 4.932505 4.694790 3.488740 2.745758 2.201173 5.172557 6.542167 6.361131 7.019363 6.053498 3.909053 1.096041 5.229762 7.640065 3.422315 2.140126 6.549898 7.656277 7.080103 8.112207 6.134939 6.678052 6.719333 5.001098 0.000000 2.346256 2.819424 4.226111 5.230698 5.181069 2.831863 4.139143 2.194509 3.445132 4.942697 4.661554 6.660486 6.475630 4.795643 1.093658 3.901675 6.886788 6.152382 2.149305 3.429328 6.017113 5.597567 7.406072 7.055529 6.909292 7.331749 4.473984 0.000000 6.355836 4.692658 4.933384 6.322799 7.325608 5.979063 7.180982 3.474715 2.174372 4.061183 2.690663 6.956159 8.719050 8.463649 3.909943 1.096832 9.761249 9.650809 3.429688 2.172165 4.737888 2.432827 8.045633 6.783071 6.826359 9.081760 8.640905 4.996716 0.000000 1.017734 2.681259 4.073841 4.846984 4.569232 2.091485 3.351955 2.703478 4.019135 5.022934 4.997501 6.322946 5.800233 3.865040 2.352014 4.744588 6.084372 5.251228 3.464844 4.531417 6.042861 5.997206 6.945104 6.590009 6.865189 6.737340 3.496925 1.913818 5.786431 0.000000 1.017119 3.367526 4.515302 4.790976 4.023406 2.084951 2.605710 4.008692 5.383796 5.767668 6.106768 6.270044 4.943440 2.508868 3.879573 6.311817 4.878696 3.824870 5.097992 6.202409 6.656630 7.169994 6.635045 6.667695 6.947020 5.989424 1.928210 3.203792 7.336202 1.728303 0.000000 6.173679 6.240661 5.917004 4.685356 3.471530 5.396442 3.951691 7.686064 8.649362 7.169297 8.387697 5.041872 2.161300 3.430111 8.387607 10.030888 1.095633 2.191401 9.790546 10.552091 7.272645 9.316880 4.332198 5.794410 5.693516 2.461601 4.320429 7.959902 10.788388 7.158307 5.887048 0.000000 4.886181 5.925979 6.207853 5.408518 3.974209 4.671136 3.465823 7.195242 8.441048 7.642963 8.602054 6.354188 3.436173 2.165214 7.495259 9.683720 2.194364 1.095227 8.863637 9.882529 8.086987 9.654727 6.000617 7.075201 7.053963 4.325603 2.462479 6.809949 10.607776 5.877832 4.296846 2.524815 0.000000 4.618134 4.733094 5.968547 7.217606 7.447511 5.146328 6.528434 3.467544 3.921814 6.177906 5.359376 8.499195 8.808235 7.243623 2.166196 3.423644 9.317364 8.608949 1.095926 2.183912 7.238036 5.953706 9.387542 8.735014 8.605049 9.587493 6.868562 2.459949 4.338443 3.847891 5.404715 10.395814 9.249095 0.000000 6.245955 5.456744 6.269044 7.680197 8.337319 6.380816 7.769300 3.982588 3.458548 5.880304 4.659969 8.656007 9.768344 8.795757 3.447090 2.175301 10.563053 10.123603 2.188903 1.095201 6.779379 4.788796 9.687505 8.658778 8.616418 10.351863 8.660593 4.328879 2.513315 5.461081 7.157427 11.642425 10.926588 2.522019 0.000000 0.7307377 0.2411503 0.1836941 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10195 LenP2D= 33580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -786.437843670751 -786.543815376922 -0.105971706170 -786.680461789625 -0.136646412703 -786.669114147603 0.011347642022 -786.724474472468 -0.055360324865 -786.726659141706 -0.002184669238 -786.726815303095 -0.000156161389 -786.726927629358 -0.000112326263 -786.726929983778 -0.000002354420 -786.726907372867 0.000022610911 -786.726907323224 0.000000049644 -786.726907587915 -0.000000264691 -786.726907642277 -0.000000054362 -786.726907650478 -0.000000008202 -786.726907651176 -0.000000000698 -786.726907651219 -0.000000000043 -786.726907651252 -0.000000000033 -786.726907651232 0.000000000020 -786.726907651 18 7.834351905521e+02 -4.641287246050e+03 1.664111786523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07087687e-02 2.53433090e-01 -4.86166542e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003514381 -0.007808356 -0.002333243 0.006753837 -0.001676206 0.002629849 0.011768811 -0.005736151 -0.001724287 -0.014180659 -0.002442041 0.000545996 -0.005164990 -0.013992987 0.004184055 -0.004166803 0.017777725 0.001330089 0.005029116 0.014864628 -0.002805793 -0.010969473 0.004805151 -0.003044215 0.001436140 -0.016528740 -0.002448112 -0.025865251 -0.003082919 0.003651666 0.022087550 0.008824920 -0.003185147 -0.004227193 -0.009636352 0.001934165 0.012557077 -0.015371107 0.000267186 0.021129305 0.004054254 -0.004396618 -0.007862373 0.010024836 0.001542359 0.001974901 -0.005773615 -0.001556879 -0.013755451 0.012321222 -0.000008925 -0.017950988 -0.001715565 0.001659520 0.007115883 0.007230941 0.003772689 0.010940760 0.004198688 -0.000524487 0.000167476 -0.002643392 -0.000072338 0.002628539 -0.004104341 -0.000344551 0.002943888 -0.001650460 -0.000861812 0.000856934 -0.004569613 -0.003716420 0.002372608 -0.003574156 0.001736209 -0.004096353 0.003164333 0.000195260 -0.001854407 0.003875275 0.001290167 -0.001611797 0.000428956 -0.002191862 0.002568276 -0.004538219 -0.000237809 0.009784090 0.000984943 0.001639067 -0.006694316 0.004926691 -0.000037195 -0.004257538 -0.002057502 0.000826938 -0.002469020 0.004690851 -0.000049980 0.001111864 0.004155324 0.002110038 0.005413937 0.000572985 0.000224419 0.025865251 0.007315675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.736626650004 -786.736650245257 -0.000023595253 -786.736649842643 0.000000402613 -786.736565478876 0.000084363768 -786.736565434923 0.000000043953 -786.736565571314 -0.000000136391 -786.736565744050 -0.000000172736 -786.736565766479 -0.000000022429 -786.736565766807 -0.000000000328 -786.736565766852 -0.000000000045 -786.736565766888 -0.000000000036 -786.736565766885 0.000000000002 -786.736565767 12 7.825956080276e+02 -4.612336498926e+03 1.650112813653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|35 H 1S|2S 1.15908 0.83130 0.81495 0.78282 0.99505 0.99596 1.15172 0.22004 0.24335 0.48287 1.17425 0.81379 0.73774 0.49839 0.89405 0.90307 0.82733 -0.11078 -0.08859 0.23381 1.17434 0.81377 0.74747 0.50190 0.92538 0.90275 0.77864 -0.09949 -0.32401 0.21348 1.17431 0.81383 0.74230 0.43743 0.90681 0.88699 0.79950 0.11640 -0.06018 0.23518 1.17435 0.81375 0.75024 0.49304 0.91914 0.91031 0.77481 -0.07786 -0.31029 0.21262 1.17437 0.81381 0.75676 0.41271 0.94075 0.83150 0.79169 0.11043 -0.00209 0.18924 1.17428 0.81381 0.74416 0.47354 0.89871 0.91231 0.81336 -0.08059 -0.18507 0.20978 1.17435 0.81375 0.74755 0.49216 0.90577 0.91274 0.77702 -0.11095 -0.06852 0.19787 1.17435 0.81381 0.75377 0.45592 0.92177 0.91411 0.77280 -0.19268 -0.22721 0.20026 1.17436 0.81393 0.74876 0.58562 0.93083 0.93376 0.75585 0.08632 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0.51646 0.25730 0.51654 0.25536 0.51655 0.25682 0.51619 0.25438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.677132 0.116937 0.365761 -0.052567 0.339884 -0.019164 0.225710 0.158256 0.413103 -0.451960 -0.507880 -0.836251 -0.442085 -0.403459 -0.415301 -0.449027 -0.264989 -0.276520 -0.258563 -0.258448 0.250845 0.233132 0.232791 0.233016 0.234635 0.226458 0.214548 0.276180 0.240542 0.333601 0.307543 0.226239 0.228104 0.226630 0.229433 0.00000 1.04032542e-02 3.98512006e-01 -3.46981247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0264 1.0129 -0.8819 1.3433 -103.1375 -97.3016 -123.7407 -0.2491 -0.4545 -2.5977 4.9225 10.7583 -15.6808 -0.2491 -0.4545 -2.5977 16.0005 15.4958 -7.7545 1.2191 1.2171 8.4895 3.9667 2.7840 -12.1459 7.7504 -5135.0281 -1806.0253 -195.3963 -42.0081 -48.4934 -51.2783 -37.7213 -24.8012 -17.6989 -1154.6508 -1110.0443 -369.2895 19.9912 3.2849 0.7197 0 -786.7365658 2.198E-9 2.185E-5 3.6597308,7.9985376,-11.6582684,-0.1851826,-0.3379384,-1.9313281 C01 [X(C19H15N1)] 0.0104033 0.398512 -0.3469812 @ 0.000045295 0.000031686 -0.000006199 0.000041203 0.000022667 -0.000009064 -0.000012262 -0.000028182 -0.000013043 0.000068235 0.000039438 -0.000003922 -0.000028675 -0.000040129 0.000018540 -0.000018656 -0.000070149 0.000032956 -0.000026070 0.000042553 -0.000027615 -0.000068209 0.000042571 0.000003016 0.000007657 0.000002730 0.000003311 -0.000029506 0.000002759 -0.000000947 0.000000215 0.000009726 0.000002855 0.000017490 -0.000008112 -0.000021996 -0.000002666 0.000030706 -0.000009482 0.000009970 -0.000041659 0.000004134 0.000024498 -0.000043979 -0.000004998 0.000012990 0.000029616 0.000014999 0.000008709 0.000029920 -0.000007321 -0.000025550 -0.000034519 0.000012552 -0.000007442 -0.000018864 0.000009454 -0.000006427 -0.000003390 -0.000005042 -0.000000934 -0.000004655 -0.000007642 -0.000010819 0.000005821 0.000002992 0.000031469 -0.000015839 -0.000000775 0.000008750 0.000006792 0.000006803 -0.000003978 0.000003146 -0.000006939 -0.000012578 0.000016726 -0.000003181 -0.000026079 0.000000739 0.000009206 0.000012878 0.000008265 0.000014162 -0.000010617 0.000007716 -0.000000858 -0.000026695 0.000001975 -0.000011493 0.000021412 -0.000010442 0.000013226 0.000013436 -0.000015625 -0.000005180 0.000018964 0.000001205 -0.000002939 -0.000013323 -0.000002471 -0.000002689 -0.000012688 0.000001257 0.000003119 242.20999999999987 AuxInfo=1/0/N:12,20,19,17,18,16,13,15,14,11,10,4,9,5,3,8,7,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s8;s3;s9s10;s4;s5;s7;s8;s9;s13;s14s17;s15;s16s19;s10;s11;s12;s12;s12;s13;s14;s15;s16;s1;s1;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000297663 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:12,20,19,17,18,16,13,15,14,11,10,4,9,5,3,8,7,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s8;s3;s9s10;s4;s5;s7;s8;s9;s13;s14s17;s15;s16s19;s10;s11;s12;s12;s12;s13;s14;s15;s16;s1;s1;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30529.inp" -scrdir="/scratch/" chk=000297663-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297663 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000026 0.018171 0.003143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.165192e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.8914843630 230 540 230 68 68 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:12,20,19,17,18,16,13,15,14,11,10,4,9,5,3,8,7,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s8;s3;s9s10;s4;s5;s7;s8;s9;s13;s14s17;s15;s16s19;s10;s11;s12;s12;s12;s13;s14;s15;s16;s1;s1;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476592 0.000000 3.761282 1.459556 0.000000 4.275860 2.526869 1.424212 0.000000 3.766640 2.895138 2.459409 1.434463 0.000000 1.400118 1.431120 2.471833 2.891763 2.512213 0.000000 2.439743 2.489105 2.845373 2.499895 1.455144 1.444788 0.000000 3.000725 1.474991 2.528134 3.849303 4.362269 2.559362 3.857372 0.000000 4.394144 2.519882 2.901468 4.324535 5.201013 3.841010 5.007840 1.444767 0.000000 4.933174 2.496641 1.453947 2.487843 3.792047 3.781841 4.296752 2.863606 2.456314 0.000000 5.174368 2.877915 2.480278 3.760592 4.938791 4.292874 5.153398 2.494940 1.446069 1.376378 0.000000 5.785052 3.909994 2.547867 1.523246 2.583400 4.409699 3.907962 5.071258 5.212808 2.895912 4.269946 0.000000 4.908371 4.333277 3.802175 2.525996 1.442274 3.805780 2.475333 5.797065 6.617213 5.012252 6.252846 3.020162 0.000000 2.853838 3.801886 4.281111 3.802986 2.491814 2.507210 1.436806 5.041124 6.304871 5.733275 6.563337 5.072449 2.814941 0.000000 2.918349 2.569145 3.855368 5.065817 5.310294 3.091056 4.484910 1.434678 2.449091 4.281282 3.772683 6.386991 6.697414 5.387992 0.000000 5.325802 3.831070 4.325440 5.747412 6.602172 5.036867 6.305523 2.492342 1.425776 3.746751 2.488110 6.585939 8.024457 7.529655 2.813636 0.000000 5.105820 5.170593 4.940979 3.802915 2.482827 4.300826 2.856074 6.610124 7.608538 6.255195 7.421051 4.411889 1.393637 2.439363 7.300874 8.978540 0.000000 4.244342 4.958596 5.140821 4.313475 2.879247 3.791360 2.474522 6.291958 7.477139 6.566746 7.560593 5.285882 2.446180 1.394672 6.731824 8.762503 1.429350 0.000000 4.198986 3.854165 4.998893 6.305652 6.672977 4.486676 5.889270 2.483404 2.827071 5.113407 4.267133 7.527870 8.073643 6.773886 1.406146 2.429462 8.704947 8.126183 0.000000 5.258295 4.361820 5.202929 6.607098 7.242730 5.308483 6.686278 2.887566 2.464308 4.912291 3.777162 7.628161 8.674277 7.742393 2.455053 1.402160 9.473441 9.058087 1.419726 0.000000 5.883899 3.483339 2.196835 2.694113 4.121786 4.653542 4.922508 3.955950 3.441466 1.092986 2.133472 2.475518 5.126194 6.335747 5.369687 4.615422 6.465429 6.993109 6.167450 5.866635 0.000000 6.237108 3.973828 3.474843 4.638848 5.908470 5.385081 6.219860 3.479197 2.191514 2.152112 1.096672 4.879557 7.162316 7.638771 4.634064 2.696637 8.385769 8.601224 4.878813 4.093576 2.465229 0.000000 6.294544 4.716298 3.475972 2.192575 2.704937 4.951131 4.147899 5.991660 6.254616 3.985587 5.361061 1.099037 2.572983 5.077087 7.246742 7.645215 3.897653 4.995443 8.454318 8.643277 3.552615 5.974097 0.000000 6.169085 4.240328 2.855435 2.184629 3.325584 4.859985 4.528554 5.270594 5.210493 2.835903 4.121393 1.106609 3.824682 5.734223 6.659141 6.528596 5.176898 6.010645 7.714691 7.668794 2.220735 4.580894 1.767793 0.000000 6.368195 4.284568 2.891255 2.191231 3.311373 4.971873 4.581601 5.270139 5.248176 2.911304 4.208492 1.106990 3.735884 5.768506 6.576837 6.544018 5.110060 5.996446 7.625764 7.630448 2.319319 4.691309 1.774584 1.781451 0.000000 5.891541 4.994038 4.176501 2.768736 2.196400 4.699629 3.471366 6.429296 7.069808 5.165570 6.495357 2.665991 1.093166 3.907668 7.452111 8.489573 2.141313 3.427755 8.790605 9.266218 5.046760 7.297773 1.887682 3.471124 3.298765 0.000000 2.533665 4.154360 4.932504 4.694790 3.488740 2.745758 2.201173 5.172556 6.542166 6.361130 7.019362 6.053497 3.909053 1.096041 5.229761 7.640064 3.422315 2.140126 6.549897 7.656277 7.080102 8.112207 6.134938 6.678052 6.719332 5.001098 0.000000 2.346256 2.819424 4.226111 5.230697 5.181069 2.831864 4.139142 2.194508 3.445132 4.942696 4.661554 6.660485 6.475630 4.795643 1.093658 3.901675 6.886788 6.152381 2.149304 3.429328 6.017112 5.597567 7.406071 7.055529 6.909291 7.331749 4.473984 0.000000 6.355837 4.692659 4.933385 6.322799 7.325609 5.979063 7.180982 3.474715 2.174372 4.061183 2.690663 6.956159 8.719051 8.463650 3.909943 1.096832 9.761249 9.650810 3.429688 2.172165 4.737889 2.432827 8.045633 6.783071 6.826360 9.081760 8.640905 4.996716 0.000000 1.017734 2.681259 4.073841 4.846984 4.569233 2.091485 3.351955 2.703477 4.019135 5.022934 4.997501 6.322946 5.800233 3.865040 2.352013 4.744588 6.084373 5.251228 3.464843 4.531418 6.042861 5.997205 6.945104 6.590009 6.865189 6.737341 3.496925 1.913819 5.786431 0.000000 1.017119 3.367526 4.515302 4.790977 4.023407 2.084952 2.605710 4.008692 5.383796 5.767667 6.106769 6.270045 4.943440 2.508869 3.879573 6.311817 4.878696 3.824870 5.097991 6.202409 6.656630 7.169994 6.635045 6.667695 6.947021 5.989424 1.928210 3.203792 7.336203 1.728304 0.000000 6.173680 6.240661 5.917004 4.685357 3.471530 5.396443 3.951692 7.686065 8.649362 7.169297 8.387697 5.041872 2.161300 3.430111 8.387608 10.030889 1.095634 2.191402 9.790546 10.552092 7.272646 9.316881 4.332198 5.794411 5.693516 2.461601 4.320429 7.959902 10.788389 7.158307 5.887048 0.000000 4.886181 5.925979 6.207853 5.408518 3.974209 4.671136 3.465823 7.195242 8.441048 7.642963 8.602054 6.354188 3.436173 2.165214 7.495259 9.683720 2.194365 1.095227 8.863637 9.882530 8.086987 9.654728 6.000616 7.075201 7.053962 4.325603 2.462480 6.809949 10.607777 5.877833 4.296846 2.524815 0.000000 4.618133 4.733095 5.968547 7.217605 7.447511 5.146328 6.528433 3.467543 3.921814 6.177905 5.359376 8.499195 8.808235 7.243623 2.166195 3.423643 9.317364 8.608949 1.095926 2.183912 7.238036 5.953706 9.387541 8.735013 8.605049 9.587493 6.868561 2.459949 4.338443 3.847890 5.404715 10.395814 9.249095 0.000000 6.245955 5.456745 6.269044 7.680197 8.337319 6.380817 7.769300 3.982588 3.458548 5.880304 4.659969 8.656007 9.768345 8.795757 3.447090 2.175301 10.563053 10.123604 2.188904 1.095201 6.779379 4.788795 9.687505 8.658778 8.616418 10.351863 8.660593 4.328879 2.513315 5.461081 7.157427 11.642426 10.926589 2.522020 0.000000 C19H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:12,20,19,17,18,16,13,15,14,11,10,4,9,5,3,8,7,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s5s6;s2;s8;s3;s9s10;s4;s5;s7;s8;s9;s13;s14s17;s15;s16s19;s10;s11;s12;s12;s12;s13;s14;s15;s16;s1;s1;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7307377 0.2411503 0.1836941 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= 11325 NPrTT= 58435 LenC2= 10195 LenP2D= 33580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -786.464392257984 -786.563603756101 -0.099211498116 -786.668463778069 -0.104860021968 -786.629892783097 0.038570994972 -786.733316259962 -0.103423476864 -786.735689626688 -0.002373366726 -786.736438778860 -0.000749152172 -786.736619320415 -0.000180541555 -786.736622871563 -0.000003551148 -786.736555920582 0.000066950981 -786.736555889575 0.000000031007 -786.736556192884 -0.000000303309 -786.736556265134 -0.000000072250 -786.736556286139 -0.000000021005 -786.736556289218 -0.000000003080 -786.736556289320 -0.000000000102 -786.736556289327 -0.000000000006 -786.736556289335 -0.000000000008 -786.736556289 18 7.825956657947e+02 -4.612336591379e+03 1.650112884932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036384. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.65D+03 2.31D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.23D+02 2.21D+00. 105 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.99D+00 9.44D-02. 105 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.31D-04 1.45D-03. 75 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.33D-07 2.69D-05. 12 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.70D-11 3.31D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 5.29D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.026 2.056 242.347 3.498 1.546 90.160 877.402 -5.794 579.809 15.537 -0.340 145.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3147.100S 2018-04-21T13:51:39.000+02:00 -14.01017 -9.95180 -9.91970 -9.91246 -9.91202 -9.91196 -9.91174 -9.90925 -9.90629 -9.90530 -9.90391 -9.90357 -9.90318 -9.90281 -9.90212 -9.90207 -9.90119 -9.90059 -9.89926 -9.88664 -0.84984 -0.79183 -0.77971 -0.75110 -0.71738 -0.70375 -0.68829 -0.67214 -0.65325 -0.64834 -0.60783 -0.57748 -0.56641 -0.55117 -0.53428 -0.51949 -0.49851 -0.48494 -0.46650 -0.44995 -0.44482 -0.43421 -0.41056 -0.40097 -0.39724 -0.38560 -0.38046 -0.37641 -0.37351 -0.36624 -0.35352 -0.35013 -0.34051 -0.33710 -0.33282 -0.32650 -0.30777 -0.30198 -0.29836 -0.29079 -0.28401 -0.27832 -0.25432 -0.24126 -0.22344 -0.21764 -0.19379 -0.15333 -0.07895 -0.06151 -0.03421 -0.02090 0.00572 0.02228 0.06350 0.06715 0.08943 0.09421 0.10937 0.11148 0.11590 0.11923 0.12904 0.13489 0.13916 0.14243 0.14549 0.15012 0.15890 0.16679 0.17472 0.18487 0.19205 0.19880 0.20560 0.21210 0.21255 0.22069 0.22760 0.23294 0.23872 0.24384 0.25027 0.26078 0.26308 0.27077 0.27272 0.28233 0.28892 0.29817 0.30357 0.30875 0.31834 0.32059 0.32953 0.33252 0.34045 0.34573 0.34964 0.35658 0.35896 0.36698 0.37110 0.37463 0.38004 0.38405 0.38457 0.39168 0.39488 0.39989 0.40133 0.40622 0.41075 0.41554 0.42262 0.42700 0.42958 0.43679 0.43733 0.44681 0.45191 0.46982 0.48165 0.48856 0.49671 0.50143 0.50790 0.52144 0.52910 0.53454 0.54149 0.55284 0.56842 0.58127 0.59446 0.60079 0.60590 0.61779 0.63030 0.63552 0.65255 0.66571 0.67108 0.67656 0.69182 0.71315 0.71579 0.74226 0.77981 0.79846 0.81821 0.83073 0.86977 0.88859 0.91198 0.93117 0.93849 0.94341 0.95440 0.96331 0.98186 0.98523 0.99350 1.00125 1.01341 1.02455 1.03447 1.04018 1.08919 1.09630 1.12258 1.13401 1.15113 1.17209 1.17538 1.20213 1.20642 1.21651 1.23492 1.24482 1.26113 1.27319 1.29721 1.32840 1.35245 1.40117 1.44193 1.45454 1.48119 1.49995 22.25984 22.43839 22.48788 22.53971 22.57630 22.57998 22.59516 22.62673 22.64569 22.65364 22.68529 22.69335 22.71450 22.74829 22.77699 22.78213 22.79493 22.79639 22.84482 31.49974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.677122 0.116943 0.365779 -0.052629 0.339918 -0.019180 0.225730 0.158271 0.413072 -0.451924 -0.507899 -0.836254 -0.442089 -0.403461 -0.415312 -0.449023 -0.264994 -0.276519 -0.258570 -0.258448 0.250838 0.233129 0.232794 0.233017 0.234640 0.226465 0.214542 0.276192 0.240545 0.333601 0.307541 0.226241 0.228101 0.226634 0.229432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C C C C C C C C C C C C -0.035980 0.116943 0.365779 -0.052629 0.339918 -0.019180 0.225730 0.158271 0.413072 -0.201086 -0.274771 -0.135803 -0.215624 -0.188919 -0.139120 -0.208478 -0.038753 -0.048418 -0.031936 -0.029016 0.00000 1.38909762e-02 -3.96310595e-01 3.49376753e-01 4.04025951e+02 2.05577823e+00 2.42346566e+02 3.49754583e+00 1.54586262e+00 9.01599110e+01 -11.2444 -0.9022 -0.0006 -0.0004 0.0002 1.4684 49.2401 64.6925 105.6064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2183 64.6885 105.6020 119.9535 145.2804 177.1379 190.4317 225.3366 272.6766 301.1867 317.8570 341.0526 360.2423 377.7644 406.0893 432.9746 441.4244 445.4131 475.1722 511.7797 518.1509 520.4815 548.2625 553.7286 588.6600 599.8911 617.1114 651.1677 654.4575 697.1915 719.1133 758.7576 766.2840 770.5804 776.5361 812.5718 817.8925 837.2307 878.1313 879.4398 894.0127 927.5497 945.5574 964.9919 979.8367 983.4799 995.7050 1028.1745 1028.4528 1038.0564 1054.8598 1066.8701 1087.4775 1125.5763 1139.2970 1157.4782 1179.4515 1183.1527 1188.8269 1235.3238 1248.6017 1270.1142 1305.2688 1315.3382 1351.5501 1382.8134 1393.9720 1395.6390 1404.7810 1419.3282 1428.6423 1446.4346 1450.8192 1477.6923 1483.9146 1500.5928 1509.0809 1548.9256 1560.8184 1570.9442 1609.9339 1613.4034 1627.9645 1645.8062 2975.0096 3041.1516 3112.9983 3118.6372 3118.6896 3123.4419 3129.5158 3133.0403 3150.9742 3153.4203 3163.4052 3168.6765 3169.7485 3529.3548 3664.4198 4.2430 3.6099 2.3059 3.9811 1.3858 3.7267 4.2591 3.9085 4.7601 5.2541 2.8036 3.3810 3.6173 3.6281 2.4001 1.7157 3.4143 3.9883 5.3356 1.6287 3.7611 4.7511 3.7854 2.9036 3.2635 4.1407 5.3618 5.0530 3.8133 3.4734 5.1248 1.4550 1.3070 3.8871 2.6636 4.3870 2.4227 1.5865 4.1664 2.6213 1.5008 3.4037 1.3855 1.3526 1.3426 1.3809 1.3267 3.0260 2.9016 1.5867 2.1061 1.7412 2.9100 2.3539 1.8552 1.7076 1.1197 1.1250 1.3390 2.0065 1.5555 1.6801 2.1417 3.1572 3.9817 4.0311 2.4275 6.1390 1.2206 2.9011 3.1774 4.0007 2.2814 1.5927 1.1242 2.0076 2.3823 5.5221 5.7305 7.4286 5.8653 5.9330 5.9394 1.1940 1.0419 1.0977 1.0924 1.0854 1.0867 1.0884 1.0890 1.0885 1.0935 1.0941 1.0996 1.0972 1.0943 1.0459 1.1015 0.0061 0.0089 0.0152 0.0338 0.0172 0.0689 0.0910 0.1169 0.2085 0.2808 0.1669 0.2317 0.2766 0.3050 0.2332 0.1895 0.3920 0.4662 0.7098 0.2513 0.5950 0.7583 0.6704 0.5245 0.6663 0.8779 1.2031 1.2624 0.9623 0.9947 1.5614 0.4935 0.4522 1.3599 0.9463 1.7066 0.9549 0.6552 1.8929 1.1945 0.7067 1.7254 0.7299 0.7421 0.7595 0.7869 0.7750 1.8847 1.8082 1.0074 1.3808 1.1677 2.0276 1.7571 1.4188 1.3479 0.9177 0.9278 1.1150 1.8040 1.4288 1.5968 2.1498 3.2183 4.2854 4.5415 2.7791 7.0452 1.4192 3.4433 3.8210 4.9315 2.8293 2.0491 1.4585 2.6635 3.1965 7.8057 8.2253 10.8013 8.9568 9.0994 9.2743 1.9055 5.4332 5.9813 6.2373 6.2199 6.2273 6.2562 6.2841 6.2951 6.3967 6.4103 6.4834 6.4909 6.4779 7.6756 8.7142 0.0669 0.0868 0.0979 1.0878 3.3467 3.3547 0.6267 3.4726 0.6705 3.0407 3.8250 0.5184 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