Gaussian 09 GINC-KIMIK2020 CBGUSER 000241205 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,16,15,13,10,11,4,14,12,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:35OONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s11;s11;s2s13;s12;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11045.inp" -scrdir="/scratch/" chk=000241205.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 000241205 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 12 34 14 35 4 10 28 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 29 30 12 13 15 14 31 16 16 32 33 1.3767 1.0099 1.3791 0.9868 1.5027 1.4869 1.0273 1.5452 1.5448 1.1222 1.5329 1.1081 1.1139 1.5338 1.1052 1.1085 1.5347 1.1063 1.1078 1.5349 1.1072 1.1063 1.1058 1.1072 1.5093 1.1157 1.1171 1.4111 1.3965 1.4055 1.4031 1.089 1.4037 1.3925 1.0895 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 14 4 4 10 3 3 3 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 3 3 3 11 11 29 10 10 12 1 1 11 11 11 14 2 2 13 12 12 16 14 14 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 34 35 10 28 28 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 29 30 29 30 30 12 13 13 11 15 15 14 31 31 13 16 16 16 32 32 15 33 33 111.8816 111.8248 114.5858 109.6419 109.1485 109.1198 108.0585 111.7611 110.3375 108.839 108.7223 110.9017 109.505 110.2059 110.5078 109.7342 105.8671 110.6389 110.4721 109.602 109.9037 109.9916 106.1347 111.2521 109.8218 109.9566 109.9071 109.776 105.9921 111.322 109.924 109.6957 109.8241 109.9185 106.0184 111.1433 109.9693 109.7337 110.0027 109.7294 106.1384 115.2559 108.7712 107.0254 110.4596 109.9382 104.826 121.3317 120.3594 118.3078 123.432 114.3422 122.2199 119.172 121.489 119.3377 114.8833 122.6053 122.5114 119.259 119.2746 121.4664 118.5225 121.0551 120.4223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 34 34 35 35 10 10 10 28 28 28 4 4 4 28 28 28 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 29 29 30 30 10 10 13 13 10 10 12 12 1 1 11 11 11 11 31 31 2 2 13 13 12 12 32 32 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 15 13 16 5 6 17 5 6 17 11 29 30 11 29 30 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 12 13 1 15 1 15 14 31 14 31 16 32 16 32 2 16 2 16 15 33 15 33 14 33 14 33 11.2949 -169.5784 179.1173 -0.8473 70.1919 -169.8126 -50.2305 -166.6941 -46.6987 72.8834 61.8062 -62.8421 -175.5926 -61.5727 173.779 61.0285 175.3366 53.1202 -62.948 56.756 -65.4603 178.4715 -62.4637 175.32 59.2517 -176.0379 62.029 -54.5756 -56.8109 -178.7439 64.6515 62.4798 -59.4533 -176.0578 -56.1737 -178.0805 65.6593 65.4566 -56.4502 -172.7104 -178.165 59.9282 -56.332 56.4948 -65.4236 178.3764 178.761 56.8426 -59.3573 -64.7374 173.3442 57.1443 55.4287 177.4842 -66.1221 177.2859 -60.6586 55.7351 -66.5092 55.5463 171.94 -55.6755 -177.7117 65.8778 66.3008 -55.7354 -172.1459 -177.4278 60.536 -55.8745 -97.5316 82.8477 26.2315 -153.3892 141.4367 -38.1841 0.429 -178.6305 -179.9427 0.9978 179.0774 -0.4884 -0.5546 179.8796 -179.8146 0.1886 -0.6761 179.3272 179.8486 -0.1867 -0.5761 179.3885 -179.5233 0.4238 0.5147 -179.5381 -0.084 179.9685 179.9126 -0.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 9045 NPrTT= 45543 LenC2= 8298 LenP2D= 27467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00452 0.00485 0.00536 0.00623 0.01229 0.01448 0.01587 0.01813 0.01927 0.01958 0.01968 0.01981 0.02033 0.02062 0.02077 0.02099 0.02104 0.02129 0.02351 0.03675 0.03873 0.03995 0.04163 0.04741 0.04816 0.04843 0.04974 0.05418 0.05487 0.05617 0.06048 0.06273 0.06492 0.08007 0.08045 0.08100 0.08135 0.08239 0.08382 0.08622 0.10538 0.11993 0.12079 0.12278 0.13621 0.13926 0.15664 0.15971 0.15982 0.16004 0.16008 0.16623 0.17164 0.21145 0.21797 0.22442 0.23657 0.23848 0.24854 0.25136 0.25281 0.27066 0.27085 0.27696 0.28555 0.28596 0.28906 0.29591 0.31304 0.31501 0.31795 0.32227 0.32331 0.32792 0.32808 0.32864 0.32888 0.32914 0.32977 0.33004 0.33035 0.33150 0.33493 0.34758 0.34895 0.35199 0.37128 0.41391 0.42629 0.43309 0.43457 0.44850 0.45208 0.45751 0.47033 0.48126 0.49562 0.50241 RFO step: Lambda=-2.79034679D-07. 1 2 3 0.00260357 0.00000248 0.00000000 0.00000134 0.00000068 0.00000068 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.67094 1.86964 2.66797 1.86867 2.80987 2.81186 1.94789 2.93024 2.92338 2.11492 2.92367 2.09364 2.10124 2.92288 2.09712 2.09585 2.92475 2.09188 2.09695 2.92482 2.09630 2.09201 2.09208 2.09684 2.90117 2.09329 2.08872 2.69339 2.67550 2.66829 2.66434 2.07108 2.67549 2.66339 2.06720 2.07426 1.93796 1.93010 2.05404 1.92699 1.92110 1.93925 1.90202 1.95389 1.90676 1.89178 1.86840 1.94466 1.87876 1.94887 1.92855 1.91423 1.84609 1.94956 1.91203 1.89000 1.91893 1.92102 1.87039 1.93670 1.91861 1.91082 1.92383 1.90838 1.86404 1.94476 1.90826 1.91525 1.90664 1.92381 1.86325 1.93962 1.92343 1.90357 1.92271 1.90589 1.86701 2.02336 1.88853 1.86573 1.94548 1.89089 1.83945 2.14330 2.07969 2.06003 2.15367 2.02000 2.10940 2.11651 2.09827 2.06839 2.04059 2.14662 2.09594 2.10000 2.07057 2.11262 2.08443 2.10755 2.09120 0.09103 -3.06695 3.11762 -0.01560 1.29207 -2.88921 -0.82583 -2.76583 -0.66393 1.39945 1.17551 -1.02424 -2.99777 -1.05260 3.03084 1.05731 3.10546 0.98839 -1.03052 1.00637 -1.11070 -3.12961 -1.02382 -3.14090 1.12338 -3.11572 1.03692 -0.99753 -0.99395 -3.12449 1.12424 1.05108 -1.07947 -3.11392 -0.99760 -3.13024 1.11046 1.09021 -1.04244 -3.08493 3.11871 0.98606 -1.05643 0.97540 -1.13394 3.11114 3.10198 0.99263 -1.04547 -1.12471 3.04913 1.01102 0.95429 3.09079 -1.14777 3.08389 -1.06279 0.98183 -1.15521 0.98130 3.02592 -0.94384 -3.08076 1.15684 1.16646 -0.97046 -3.01604 -3.07463 1.07163 -0.97395 -1.57083 1.55089 0.59979 -2.56168 2.61601 -0.54545 -0.04020 3.11859 3.12106 -0.00334 -3.11179 0.03714 0.01088 -3.12338 -3.13005 0.00783 -0.00440 3.13348 3.13901 -0.01070 -0.00979 3.12368 3.13566 -0.00239 0.00270 -3.13535 0.00473 -3.14036 -3.13306 0.00503 -0.00021 0.00007 -0.00009 0.00002 -0.00003 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00007 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00001 -0.00011 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00008 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00008 -0.00007 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00027 0.00015 -0.00016 0.00000 0.00000 -0.00004 0.00002 -0.00011 0.00001 0.00004 -0.00013 0.00003 -0.00005 -0.00004 -0.00001 -0.00005 -0.00007 -0.00001 -0.00002 -0.00010 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00010 -0.00023 -0.00012 -0.00005 -0.00007 0.00000 -0.00005 -0.00016 -0.00001 -0.00006 -0.00007 -0.00005 -0.00007 0.00000 -0.00032 -0.00005 -0.00022 0.00008 0.00002 0.00007 0.00011 0.00010 -0.00005 -0.00002 0.00000 -0.00012 0.00008 -0.00001 0.00007 -0.00004 -0.00002 0.00005 -0.00004 0.00005 -0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00007 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00003 -0.00010 0.00019 -0.00006 0.00000 -0.00017 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0.00096 0.00071 -0.00034 -0.00055 -0.00066 -0.00010 -0.00032 -0.00043 -0.00020 -0.00042 -0.00052 0.00020 0.00012 0.00023 -0.00008 -0.00016 -0.00005 -0.00013 -0.00021 -0.00010 0.00013 0.00019 0.00026 0.00027 0.00033 0.00040 0.00006 0.00012 0.00019 0.00013 0.00017 0.00017 0.00015 0.00019 0.00019 0.00024 0.00028 0.00028 -0.00018 -0.00005 -0.00014 -0.00030 -0.00016 -0.00025 -0.00028 -0.00014 -0.00023 0.00010 0.00005 0.00003 0.00000 -0.00005 -0.00006 0.00010 0.00005 0.00004 0.00179 0.00212 0.00213 0.00246 0.00200 0.00233 0.00068 0.00018 0.00036 -0.00015 -0.00015 -0.00003 0.00017 0.00029 -0.00047 -0.00039 0.00000 0.00007 -0.00007 -0.00004 -0.00019 -0.00016 -0.00008 0.00020 -0.00011 0.00016 0.00013 -0.00014 0.00006 -0.00022 -0.00051 0.00018 -0.00019 0.00005 -0.00019 -0.00016 0.00002 -0.00016 0.00016 0.00004 -0.00027 0.00008 0.00008 -0.00006 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 -0.00011 -0.00003 -0.00003 -0.00003 0.00003 0.00025 0.00001 0.00002 -0.00034 -0.00007 -0.00010 -0.00012 0.00001 -0.00003 -0.00020 -0.00001 -0.00012 0.00001 0.00014 0.00012 0.00032 -0.00002 -0.00018 -0.00027 0.00029 -0.00012 0.00000 0.00028 0.00020 -0.00006 0.00024 0.00014 -0.00057 0.00006 0.00006 0.00002 -0.00021 0.00002 0.00013 -0.00003 0.00018 -0.00020 -0.00003 -0.00006 0.00008 0.00003 -0.00013 -0.00003 0.00000 0.00006 0.00007 0.00004 0.00001 -0.00003 -0.00006 0.00016 -0.00002 -0.00006 -0.00002 0.00039 -0.00001 0.00000 -0.00061 0.00027 0.00041 -0.00034 -0.00007 -0.00024 0.00016 0.00010 0.00001 0.00012 -0.00013 -0.00014 0.00011 0.00004 0.00004 -0.00012 0.00008 -0.00011 0.00022 -0.00011 -0.00225 -0.00175 -0.00013 -0.00016 -0.00113 -0.00156 -0.00121 -0.00074 -0.00118 -0.00083 0.00183 0.00151 0.00102 0.00128 0.00097 0.00047 -0.00084 -0.00109 -0.00126 -0.00032 -0.00057 -0.00073 -0.00059 -0.00084 -0.00101 0.00043 0.00034 0.00049 -0.00004 -0.00012 0.00003 0.00006 -0.00002 0.00012 0.00034 0.00043 0.00053 0.00048 0.00057 0.00068 0.00030 0.00039 0.00050 0.00026 0.00029 0.00026 0.00034 0.00037 0.00034 0.00040 0.00043 0.00040 -0.00022 -0.00003 -0.00016 -0.00039 -0.00020 -0.00033 -0.00035 -0.00016 -0.00029 -0.00004 -0.00012 -0.00012 -0.00012 -0.00020 -0.00020 0.00001 -0.00007 -0.00008 0.00124 0.00141 0.00176 0.00193 0.00173 0.00190 0.00074 0.00021 0.00057 0.00004 -0.00017 0.00002 0.00000 0.00019 -0.00058 -0.00041 -0.00009 0.00007 -0.00002 0.00001 -0.00020 -0.00017 -0.00003 0.00024 -0.00006 0.00021 0.00010 -0.00017 -0.00007 -0.00034 2.67043 1.86982 2.66778 1.86872 2.80968 2.81170 1.94791 2.93008 2.92355 2.11495 2.92340 2.09372 2.10132 2.92282 2.09708 2.09579 2.92468 2.09185 2.09689 2.92471 2.09627 2.09198 2.09205 2.09687 2.90142 2.09331 2.08874 2.69305 2.67543 2.66819 2.66422 2.07109 2.67547 2.66319 2.06719 2.07414 1.93797 1.93025 2.05416 1.92731 1.92108 1.93907 1.90175 1.95419 1.90664 1.89178 1.86868 1.94486 1.87869 1.94911 1.92868 1.91367 1.84615 1.94962 1.91205 1.88979 1.91896 1.92115 1.87036 1.93688 1.91841 1.91079 1.92377 1.90846 1.86406 1.94463 1.90823 1.91524 1.90669 1.92388 1.86329 1.93963 1.92340 1.90351 1.92287 1.90587 1.86695 2.02334 1.88892 1.86572 1.94548 1.89027 1.83972 2.14370 2.07936 2.05996 2.15343 2.02015 2.10950 2.11652 2.09839 2.06825 2.04045 2.14673 2.09598 2.10004 2.07045 2.11269 2.08432 2.10777 2.09110 0.08878 -3.06870 3.11749 -0.01576 1.29095 -2.89078 -0.82704 -2.76657 -0.66511 1.39862 1.17733 -1.02273 -2.99675 -1.05132 3.03181 1.05778 3.10462 0.98729 -1.03178 1.00606 -1.11127 -3.13034 -1.02441 3.14145 1.12238 -3.11529 1.03727 -0.99704 -0.99398 -3.12461 1.12427 1.05114 -1.07949 -3.11380 -0.99726 -3.12981 1.11099 1.09069 -1.04186 -3.08425 3.11901 0.98646 -1.05593 0.97566 -1.13365 3.11140 3.10232 0.99300 -1.04513 -1.12432 3.04955 1.01142 0.95407 3.09076 -1.14793 3.08350 -1.06299 0.98150 -1.15555 0.98114 3.02564 -0.94388 -3.08088 1.15672 1.16634 -0.97066 -3.01624 -3.07463 1.07156 -0.97403 -1.56959 1.55230 0.60155 -2.55974 2.61774 -0.54355 -0.03946 3.11880 3.12162 -0.00330 -3.11195 0.03715 0.01088 -3.12320 -3.13063 0.00742 -0.00449 3.13356 3.13899 -0.01069 -0.00999 3.12351 3.13563 -0.00215 0.00264 -3.13514 0.00484 -3.14053 -3.13313 0.00469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000026 0.009380 0.002603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.534320e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 12 34 14 35 4 10 28 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 29 30 12 13 15 14 31 16 16 32 33 1.4134 0.9894 1.4118 0.9889 1.4869 1.488 1.0308 1.5506 1.547 1.1192 1.5471 1.1079 1.1119 1.5467 1.1097 1.1091 1.5477 1.107 1.1097 1.5477 1.1093 1.107 1.1071 1.1096 1.5352 1.1077 1.1053 1.4253 1.4158 1.412 1.4099 1.096 1.4158 1.4094 1.0939 1.0977 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 14 4 4 10 3 3 3 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 3 3 3 11 11 29 10 10 12 1 1 11 11 11 14 2 2 13 12 12 16 14 14 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 34 35 10 28 28 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 29 30 29 30 30 12 13 13 11 15 15 14 31 31 13 16 16 16 32 32 15 33 33 111.0371 110.5868 117.6878 110.4084 110.0708 111.1109 108.9775 111.9499 109.2494 108.3908 107.0512 111.4209 107.6449 111.6621 110.4976 109.6774 105.7732 111.7014 109.5515 108.2889 109.9469 110.0663 107.1655 110.9645 109.9281 109.4821 110.2273 109.3424 106.8014 111.4266 109.3355 109.7356 109.2422 110.2264 106.7563 111.1318 110.2045 109.0665 110.163 109.1996 106.972 115.9301 108.2046 106.8984 111.4679 108.3398 105.3926 122.8018 119.1577 118.0312 123.3963 115.7372 120.8598 121.267 120.2218 118.51 116.9171 122.9924 120.0887 120.3211 118.6347 121.0439 119.429 120.7536 119.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 34 34 35 35 10 10 10 28 28 28 4 4 4 28 28 28 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 29 29 30 30 10 10 13 13 10 10 12 12 1 1 11 11 11 11 31 31 2 2 13 13 12 12 32 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 15 13 16 5 6 17 5 6 17 11 29 30 11 29 30 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 12 13 1 15 1 15 14 31 14 31 16 32 16 32 2 16 2 16 15 33 15 33 14 33 14 5.2156 -175.7233 178.6263 -0.8938 74.0304 -165.5397 -47.3168 -158.4702 -38.0404 80.1826 67.3516 -58.6847 -171.7596 -60.3095 173.6543 60.5794 177.9298 56.6304 -59.0444 57.661 -63.6384 -179.3132 -58.6607 180.0399 64.3651 -178.5174 59.4114 -57.1544 -56.9489 -179.0201 64.4141 60.2222 -61.8489 -178.4147 -57.158 -179.3495 63.6244 62.4642 -59.7272 -176.7534 178.6887 56.4973 -60.5289 55.8866 -64.9701 178.2551 177.7302 56.8735 -59.9013 -64.4413 174.702 57.9272 54.6766 177.0893 -65.7624 176.6937 -60.8936 56.2547 -66.1884 56.2243 173.3726 -54.078 -176.5147 66.2823 66.8333 -55.6034 -172.8064 -176.1634 61.3999 -55.8031 -90.0019 88.8594 34.3653 -146.7734 149.8865 -31.2523 -2.3032 178.6821 178.8234 -0.1913 -178.2922 2.1277 0.6234 -178.9566 -179.3387 0.4487 -0.2519 179.5355 179.8519 -0.6133 -0.561 178.9738 179.6603 -0.1371 0.1548 -179.6426 0.2712 -179.9295 -179.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 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1.770195 0.000000 5.152766 6.533873 2.709867 2.184893 3.492984 1.109747 3.984233 2.189755 3.517286 4.032187 4.413226 4.916577 4.892025 5.728470 5.756377 6.123621 2.495911 3.770491 4.367004 0.000000 5.570377 7.753953 2.671595 2.167957 2.776770 1.109075 3.376540 2.190786 2.842413 4.140248 5.051660 5.634639 5.779972 6.863018 6.746791 7.297811 3.073916 2.548648 3.789969 1.785520 0.000000 4.682903 9.538485 4.684988 3.517797 2.187812 3.977462 1.106976 3.514178 2.192149 5.290655 6.016315 5.736199 7.335819 8.237793 6.853604 8.031033 3.790131 2.533435 2.502221 5.029905 4.197712 0.000000 3.572209 8.304865 4.204213 2.829189 2.184063 3.392802 1.109658 2.841965 2.182754 4.744422 5.053180 4.546108 6.304344 6.997714 5.469275 6.639963 2.584840 3.106921 2.522786 4.224518 4.064534 1.779569 0.000000 4.923498 7.842866 4.194190 2.840586 3.403569 2.181540 2.845822 1.109313 2.181230 5.242764 5.393619 5.226283 6.215544 6.799506 5.914811 6.667933 2.589521 4.054509 4.268161 2.499289 3.101197 3.855826 2.685730 0.000000 6.357691 8.863367 4.649720 3.515506 3.968384 2.185018 3.513979 1.107043 2.192220 5.986189 6.460442 6.595921 7.192798 7.946805 7.417564 8.054544 3.781496 4.161476 5.037541 2.523845 2.512607 4.356849 3.855642 1.778826 0.000000 5.965182 9.973888 5.412780 4.000113 3.511858 3.515979 2.191936 2.191436 1.107081 6.443396 6.965717 6.725055 8.053352 8.808580 7.617556 8.616150 4.139650 3.843519 4.355351 4.356437 3.858181 2.541156 2.499023 2.492771 2.543871 0.000000 6.084230 9.769301 4.568290 3.431342 2.830731 2.845399 2.179129 2.180889 1.109598 5.748252 6.616138 6.716981 7.678542 8.662569 7.827368 8.734049 4.042843 2.653302 3.824848 3.852653 2.682262 2.495182 3.092807 3.092415 2.494462 1.781571 0.000000 4.384271 5.225794 1.030781 2.083834 3.377734 2.523315 4.609085 4.020530 4.834141 2.080694 2.799064 3.850973 3.209691 4.417703 4.908337 5.147420 2.607244 3.526751 3.780718 2.337899 2.714287 5.505077 4.897602 4.329143 4.646256 5.863375 5.032071 0.000000 2.750914 5.795800 2.114467 2.788542 2.873460 4.244195 4.275141 5.308091 5.352668 1.107722 2.197446 2.796094 3.412186 4.615216 4.179259 4.926776 3.051054 3.204648 2.264182 4.673343 4.486616 4.757310 4.436120 5.495128 6.283188 6.309524 5.622096 2.975928 0.000000 4.015835 4.904538 2.095680 3.443693 4.072941 4.560527 5.558634 5.931932 6.323629 1.105304 2.155575 3.429334 2.651594 4.042384 4.590755 4.841568 3.807282 4.178997 3.805970 4.650243 4.659531 6.182039 5.789468 6.177542 6.743145 7.361427 6.491324 2.393422 1.760317 0.000000 4.671050 2.589139 3.448511 4.574824 5.720434 5.399862 6.984968 6.729813 7.552880 2.744163 2.183518 3.437628 1.095967 2.159648 3.910810 3.431024 4.486769 6.078135 5.600460 4.991158 5.773717 7.822169 6.942601 6.684115 7.426988 8.501377 7.926287 3.067601 3.718620 2.442221 0.000000 2.569149 4.661669 5.511593 5.311591 5.887889 6.441017 6.278449 6.821008 7.246533 4.759375 3.447123 2.161206 3.908799 3.440188 1.093915 2.184773 4.345760 6.886069 5.448153 6.396186 7.370473 6.947827 5.491008 6.142957 7.773928 7.707690 8.134063 5.798882 4.879214 5.537530 5.004511 0.000000 4.566989 2.756417 6.263416 6.476987 7.465677 7.386901 8.100766 8.043230 8.831937 5.486758 3.952260 3.439837 3.447169 2.190593 2.174795 1.097652 5.620791 8.333129 7.171917 6.983895 8.262204 8.925345 7.450606 7.394974 8.837282 9.403026 9.648322 6.166518 6.006303 5.917605 4.339779 2.519369 0.000000 0.989371 6.101835 3.118722 2.794844 2.689924 4.289290 3.455291 4.827343 4.749925 2.558604 2.568715 1.995122 3.966382 4.717345 3.238141 4.433936 2.392725 3.585458 1.968374 4.786261 4.914387 3.957870 3.122423 4.667176 5.920350 5.459894 5.367337 3.941639 2.055316 3.568544 4.715438 3.541930 5.383903 0.000000 6.079256 0.988857 6.493029 7.122998 8.341523 7.842339 9.245379 8.806146 9.800487 5.779589 4.444915 4.700165 3.242487 1.988193 3.941010 2.544044 6.528619 9.000361 8.167511 7.221678 8.534461 10.149864 8.817084 8.341920 9.459192 10.524564 10.454319 6.090791 6.573374 5.815030 3.559689 4.683359 2.394866 6.658413 0.000000 1.0277269 0.2572487 0.2426568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 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 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= 9045 NPrTT= 45543 LenC2= 8248 LenP2D= 27170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.15D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.698980664651 -710.792480955929 -0.093500291279 -711.017208142244 -0.224727186315 -711.020611922222 -0.003403779978 -711.025921946312 -0.005310024090 -711.026290312202 -0.000368365890 -711.026298961782 -0.000008649580 -711.026304101774 -0.000005139992 -711.026498555508 -0.000194453735 -711.026498975138 -0.000000419630 -711.026498937059 0.000000038080 -711.026499077884 -0.000000140826 -711.026499086125 -0.000000008241 -711.026499086529 -0.000000000403 -711.026499086591 -0.000000000062 -711.026499086588 0.000000000003 -711.026499087 16 7.079147107828e+02 -3.903813176573e+03 1.361439096054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72741915e-01 -2.73470924e-01 4.75484648e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028225538 -0.000621732 -0.019538898 -0.019470302 0.008080778 0.017255946 0.004080225 -0.007987141 -0.002108744 -0.003286863 0.014555480 -0.002013142 -0.000563130 0.000585428 0.001507360 -0.000922103 -0.000408542 -0.000848132 0.002157041 -0.006737753 -0.007535052 0.004713535 -0.000569842 0.007724056 0.005442900 -0.003475428 0.001016093 0.002344897 0.012313363 -0.010235694 0.001562081 0.001095882 -0.005299240 -0.008235801 -0.005105665 0.005189274 -0.003170453 -0.004404353 0.000799319 0.003488930 0.004985497 0.000389553 0.001246279 -0.002385262 -0.001764666 -0.001290987 0.000885959 0.000913554 0.002733847 0.001642664 0.000042901 -0.001684298 0.000826591 0.001920784 0.007010284 0.001692570 -0.001243407 -0.003221266 0.000037252 0.001380799 -0.000809896 -0.000486241 -0.002701675 0.000379205 -0.000192451 -0.000917597 -0.000966460 -0.000145262 0.001364201 -0.001226553 -0.001282331 -0.000691013 0.000628280 0.000301501 0.000702168 0.000380944 -0.001192165 0.000008418 -0.000239997 0.002019940 -0.000469651 -0.000542909 0.002151809 0.004062132 -0.000931771 0.004321850 0.004332374 0.002228613 -0.006175989 0.002176973 -0.001186244 0.003553870 0.001048275 0.001104298 -0.002128398 -0.001446010 -0.005614330 -0.004206653 0.002879504 -0.013394056 -0.011112319 0.001586873 -0.000969476 -0.000432907 0.000512364 0.028225538 0.005826896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.035554343008 -711.035581010721 -0.000026667713 -711.035580726884 0.000000283837 -711.035581163358 -0.000000436474 -711.035581171326 -0.000000007968 -711.035581173675 -0.000000002349 -711.035581173871 -0.000000000195 -711.035581173885 -0.000000000014 -711.035581174 8 7.074141198527e+02 -3.868568349536e+03 1.344120151182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788646 -18.784694 -13.981215 -9.962866 -9.960347 -9.931450 -9.924036 -9.915064 -9.911111 -9.906074 -9.904001 -9.893275 -9.891085 -9.890833 -9.890637 -9.889095 -0.964928 -0.961443 -0.826214 -0.774583 -0.743008 -0.695590 -0.671045 -0.668768 -0.655403 -0.609583 -0.561331 -0.549651 -0.547057 -0.528873 -0.499642 -0.493046 -0.480478 -0.444224 -0.424778 -0.411975 -0.409291 -0.398207 -0.387428 -0.384289 -0.382552 -0.374645 -0.360208 -0.352563 -0.336560 -0.333299 -0.328181 -0.322132 -0.317994 -0.306880 -0.302836 -0.297623 -0.291967 -0.276100 -0.268084 -0.260608 -0.255637 -0.227586 -0.179321 -0.169623 -0.042745 -0.016261 0.022876 0.035783 0.072634 0.088575 0.093305 0.098787 0.100906 0.105998 0.112234 0.125111 0.130590 0.136338 0.138828 0.144239 0.147834 0.160441 0.164275 0.167335 0.173385 0.185103 0.188404 0.192910 0.193745 0.201106 0.202620 0.209839 0.220030 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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|35 H 1S|2S 1.13230 0.85944 0.94572 0.90637 1.07344 1.17053 1.21142 0.29968 0.39403 0.43646 1.13231 0.85945 0.94790 0.90081 1.07590 1.16324 1.21391 0.30502 0.39971 0.44409 1.15939 0.83091 0.83319 0.79447 0.98912 1.06017 0.98313 0.19658 0.29627 0.15965 1.17438 0.81412 0.72909 0.55489 0.85257 0.84682 0.88101 0.07469 0.05269 0.05297 1.17431 0.81418 0.72467 0.62540 0.87738 0.89978 0.87507 0.13360 0.14727 0.12770 1.17430 0.81419 0.72237 0.63928 0.88440 0.89144 0.88258 0.13635 0.17300 0.13644 1.17430 0.81426 0.72210 0.63004 0.88076 0.88345 0.89068 0.11825 0.15140 0.12964 1.17430 0.81426 0.72306 0.62246 0.88261 0.88450 0.88651 0.12803 0.14585 0.13526 1.17431 0.81428 0.72371 0.62197 0.88236 0.91540 0.85418 0.14797 0.19087 0.06417 1.17429 0.81417 0.72340 0.72723 0.84171 0.92389 0.88034 0.11483 0.25683 0.17453 1.17436 0.81401 0.74891 0.36731 0.87172 0.88784 0.83436 -0.00017 -0.20694 0.11992 1.17443 0.81395 0.76658 0.36869 0.81770 0.91620 0.80160 0.07473 0.05543 0.14405 1.17432 0.81406 0.74639 0.56375 0.86998 0.93107 0.83275 0.13360 0.22080 0.20684 1.17444 0.81405 0.77192 0.31327 0.81276 0.91958 0.80196 0.04555 -0.06414 0.12883 1.17435 0.81411 0.75015 0.53317 0.86490 0.93550 0.82584 0.09153 0.15579 0.17540 1.17433 0.81416 0.74407 0.54179 0.88958 0.89750 0.84508 0.19767 0.04263 0.22524 0.51562 0.26662 0.51027 0.27093 0.51995 0.31884 0.51424 0.29710 0.51097 0.27841 0.51471 0.28586 0.51253 0.28518 0.51326 0.28786 0.51495 0.28520 0.51500 0.28567 0.51328 0.29427 0.50595 0.23874 0.51616 0.27738 0.51401 0.23900 0.51155 0.23592 0.51127 0.24022 0.51327 0.26566 0.48357 0.16567 0.48579 0.16220 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.429390 -0.442344 -0.302877 -0.033240 -0.399347 -0.454331 -0.394879 -0.396850 -0.389228 -0.631210 0.388680 0.066650 -0.493560 0.281790 -0.320732 -0.372052 0.217760 0.218792 0.161215 0.188659 0.210618 0.199432 0.202294 0.198880 0.199858 0.199323 0.192458 0.255307 0.206454 0.246990 0.252523 0.248508 0.221075 0.350766 0.352006 0.00000 1.05296184e-01 -2.31502091e-01 3.83261625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2676 -0.5884 0.9742 1.1691 -86.6179 -99.6966 -96.6613 5.5901 -4.8793 -3.7233 7.7074 -5.3713 -2.3360 5.5901 -4.8793 -3.7233 -116.6550 -7.3529 8.9476 -32.6331 -46.0071 34.7010 -20.4694 1.8131 10.5783 17.7422 -4390.2358 -789.2500 -728.2778 208.6735 -90.2758 22.1092 -64.8100 73.2312 -79.3655 -945.7366 -877.1497 -276.2498 -79.9055 50.4020 22.7042 0 -711.0355812 8.236E-9 4.313E-5 5.730254,-3.993459,-1.7367949,4.1561043,-3.6276237,-2.7681793 C01 [X(C13H19N1O2)] 0.1052962 -0.2315021 0.3832616 @ -0.000160203 0.000062239 0.000177839 0.000093032 -0.000029290 -0.000056137 0.000028191 0.000012868 0.000031667 -0.000042560 -0.000039421 -0.000060841 0.000010686 0.000013378 0.000095684 0.000064557 0.000002253 0.000042453 -0.000046079 0.000020053 0.000004051 0.000004257 -0.000008527 -0.000010637 -0.000027419 -0.000023699 0.000008859 0.000088280 0.000081046 -0.000040791 0.000003279 -0.000183977 -0.000009960 0.000045370 -0.000017505 -0.000085230 -0.000001956 0.000023324 0.000017499 -0.000009494 0.000060184 0.000011268 -0.000062053 0.000053712 0.000029942 0.000015748 -0.000036906 0.000003918 -0.000005690 -0.000015198 -0.000016645 0.000003450 0.000017054 -0.000009117 0.000012916 -0.000049340 -0.000041473 0.000010491 -0.000002911 -0.000013320 -0.000015072 -0.000007590 -0.000006327 -0.000011054 0.000014635 -0.000001947 0.000002462 0.000011272 -0.000015810 -0.000000579 0.000001321 -0.000006667 -0.000010759 -0.000012153 -0.000008253 -0.000002185 0.000001782 -0.000022798 0.000008701 -0.000005958 -0.000002807 -0.000008668 -0.000004376 0.000012535 -0.000011731 -0.000011458 -0.000004595 -0.000016486 -0.000008204 0.000034724 -0.000013429 -0.000002759 0.000009930 0.000006625 0.000011783 -0.000009192 0.000030632 0.000018435 -0.000032519 0.000038455 0.000052450 -0.000042169 -0.000021714 0.000001482 0.000016866 202.1445999999999 AuxInfo=1/0/N:9,7,8,5,6,16,15,13,10,11,4,14,12,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:35OONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s11;s11;s2s13;s12;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241205 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,16,15,13,10,11,4,14,12,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:35OONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s11;s11;s2s13;s12;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11710.inp" -scrdir="/scratch/" chk=000241205-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 000241205 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000612 0.000143 0.079490 0.029151 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.886636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.9984722973 198 460 198 60 60 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 0 202.1445999999999 AuxInfo=1/0/N:9,7,8,5,6,16,15,13,10,11,4,14,12,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:35OONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s11;s11;s2s13;s12;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639877 0.000000 3.718610 5.651956 0.000000 3.404035 6.403704 1.486920 0.000000 3.547838 7.634481 2.505238 1.550618 0.000000 4.815140 7.134487 2.469852 1.546989 2.525720 0.000000 4.128502 8.636876 3.875624 2.559373 1.547141 2.975086 0.000000 5.279839 8.205549 3.854245 2.560286 2.971722 1.546721 2.553062 0.000000 5.349548 9.184701 4.362332 3.003937 2.550005 2.556739 1.547711 1.547746 0.000000 3.037357 4.946174 1.487969 2.545793 3.204663 3.846924 4.612778 5.089403 5.450106 0.000000 2.499358 3.721055 2.562966 3.219223 4.104766 4.469276 5.244393 5.546843 6.093209 1.535233 0.000000 1.413400 4.228226 3.460618 3.552671 4.204504 4.867291 5.015492 5.600889 6.014661 2.599836 1.425282 0.000000 3.759262 2.404860 3.394572 4.250663 5.354067 5.230268 6.497122 6.404344 7.175095 2.545484 1.415813 2.435697 0.000000 4.228622 1.411829 4.652073 5.274095 6.406793 6.176435 7.370995 7.182076 8.034776 3.855407 2.462620 2.817936 1.409908 0.000000 2.392634 3.754188 4.704018 4.733717 5.484834 5.878154 6.107792 6.481754 7.022367 3.892254 2.467740 1.411999 2.815169 2.439640 0.000000 3.700220 2.484889 5.198409 5.482125 6.467125 6.467512 7.206565 7.221636 7.971445 4.389134 2.854624 2.447349 2.448239 1.415810 1.409404 0.000000 2.716094 5.919431 2.169686 1.119166 2.179903 2.158947 2.775949 2.769660 3.335236 2.775191 2.884806 2.846315 3.927351 4.713009 3.862832 4.691400 0.000000 4.505953 8.221439 2.700701 2.161793 1.107909 2.760683 2.195803 3.351618 2.823710 3.544098 4.728272 5.065873 5.893479 7.073241 6.402538 7.297116 3.082299 0.000000 2.928724 7.480755 2.783965 2.216686 1.111928 3.510777 2.188280 4.000567 3.512503 2.932787 3.791708 3.763091 5.152255 6.188253 5.090376 6.167312 2.569338 1.770195 0.000000 5.152765 6.533873 2.709866 2.184894 3.492984 1.109747 3.984233 2.189755 3.517287 4.032186 4.413225 4.916577 4.892024 5.728470 5.756377 6.123621 2.495911 3.770491 4.367004 0.000000 5.570376 7.753953 2.671595 2.167958 2.776770 1.109075 3.376541 2.190787 2.842413 4.140247 5.051660 5.634639 5.779972 6.863018 6.746791 7.297811 3.073915 2.548648 3.789969 1.785520 0.000000 4.682903 9.538485 4.684988 3.517797 2.187812 3.977462 1.106975 3.514178 2.192149 5.290654 6.016315 5.736198 7.335818 8.237793 6.853603 8.031033 3.790130 2.533435 2.502221 5.029905 4.197712 0.000000 3.572208 8.304865 4.204213 2.829189 2.184062 3.392802 1.109657 2.841965 2.182754 4.744421 5.053180 4.546108 6.304343 6.997713 5.469274 6.639962 2.584840 3.106921 2.522786 4.224517 4.064533 1.779569 0.000000 4.923498 7.842866 4.194190 2.840587 3.403569 2.181540 2.845822 1.109313 2.181231 5.242764 5.393619 5.226284 6.215544 6.799506 5.914811 6.667933 2.589521 4.054509 4.268161 2.499289 3.101197 3.855826 2.685730 0.000000 6.357691 8.863368 4.649721 3.515506 3.968384 2.185019 3.513979 1.107043 2.192220 5.986189 6.460442 6.595921 7.192798 7.946805 7.417564 8.054544 3.781496 4.161476 5.037542 2.523846 2.512608 4.356849 3.855642 1.778825 0.000000 5.965183 9.973888 5.412781 4.000114 3.511858 3.515980 2.191936 2.191436 1.107081 6.443396 6.965718 6.725055 8.053352 8.808580 7.617556 8.616150 4.139650 3.843519 4.355352 4.356438 3.858181 2.541157 2.499024 2.492771 2.543871 0.000000 6.084230 9.769301 4.568290 3.431342 2.830731 2.845399 2.179129 2.180889 1.109597 5.748252 6.616138 6.716981 7.678542 8.662569 7.827368 8.734048 4.042843 2.653302 3.824848 3.852653 2.682262 2.495181 3.092806 3.092414 2.494462 1.781571 0.000000 4.384271 5.225794 1.030781 2.083834 3.377735 2.523315 4.609086 4.020530 4.834141 2.080694 2.799064 3.850974 3.209691 4.417704 4.908337 5.147420 2.607244 3.526751 3.780718 2.337898 2.714286 5.505077 4.897601 4.329143 4.646256 5.863375 5.032071 0.000000 2.750914 5.795801 2.114468 2.788543 2.873460 4.244196 4.275142 5.308092 5.352669 1.107723 2.197447 2.796094 3.412186 4.615216 4.179259 4.926776 3.051055 3.204648 2.264182 4.673344 4.486616 4.757310 4.436120 5.495129 6.283189 6.309524 5.622096 2.975929 0.000000 4.015835 4.904538 2.095680 3.443693 4.072942 4.560527 5.558635 5.931933 6.323630 1.105305 2.155575 3.429334 2.651594 4.042384 4.590755 4.841568 3.807283 4.178997 3.805970 4.650243 4.659531 6.182039 5.789467 6.177543 6.743146 7.361428 6.491324 2.393423 1.760318 0.000000 4.671050 2.589139 3.448511 4.574824 5.720434 5.399862 6.984968 6.729813 7.552879 2.744163 2.183518 3.437629 1.095968 2.159649 3.910811 3.431024 4.486769 6.078135 5.600461 4.991157 5.773716 7.822169 6.942601 6.684115 7.426987 8.501377 7.926287 3.067601 3.718621 2.442220 0.000000 2.569149 4.661669 5.511593 5.311590 5.887889 6.441016 6.278449 6.821008 7.246533 4.759375 3.447123 2.161206 3.908799 3.440188 1.093915 2.184773 4.345760 6.886069 5.448153 6.396186 7.370473 6.947826 5.491007 6.142958 7.773928 7.707690 8.134063 5.798882 4.879214 5.537530 5.004511 0.000000 4.566989 2.756417 6.263416 6.476986 7.465677 7.386900 8.100766 8.043231 8.831937 5.486758 3.952260 3.439837 3.447169 2.190592 2.174795 1.097652 5.620791 8.333129 7.171917 6.983894 8.262203 8.925345 7.450606 7.394974 8.837282 9.403026 9.648321 6.166518 6.006304 5.917605 4.339779 2.519369 0.000000 0.989370 6.101834 3.118722 2.794844 2.689924 4.289290 3.455291 4.827344 4.749926 2.558604 2.568715 1.995121 3.966381 4.717345 3.238140 4.433936 2.392725 3.585458 1.968374 4.786261 4.914387 3.957871 3.122423 4.667177 5.920351 5.459894 5.367337 3.941639 2.055316 3.568544 4.715438 3.541929 5.383902 0.000000 6.079256 0.988857 6.493029 7.122998 8.341523 7.842339 9.245379 8.806147 9.800488 5.779589 4.444915 4.700165 3.242487 1.988193 3.941010 2.544044 6.528619 9.000361 8.167512 7.221678 8.534461 10.149864 8.817084 8.341921 9.459192 10.524564 10.454319 6.090792 6.573374 5.815030 3.559689 4.683360 2.394865 6.658412 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:9,7,8,5,6,16,15,13,10,11,4,14,12,3,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3/rA:35OONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s11;s11;s2s13;s12;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0277268 0.2572487 0.2426568 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= 9045 NPrTT= 45543 LenC2= 8248 LenP2D= 27170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.15D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.717199699553 -710.804207734654 -0.087008035101 -711.024098598247 -0.219890863594 -711.028469644282 -0.004371046035 -711.035011823313 -0.006542179031 -711.035426861635 -0.000415038322 -711.035438312330 -0.000011450695 -711.035445257280 -0.000006944950 -711.035435163530 0.000010093749 -711.035435517732 -0.000000354202 -711.035435553838 -0.000000036106 -711.035435679887 -0.000000126049 -711.035435692549 -0.000000012662 -711.035435692980 -0.000000000430 -711.035435693001 -0.000000000021 -711.035435693048 -0.000000000047 -711.035435693 16 7.074147947501e+02 -3.868569205459e+03 1.344120502719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024998. 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= 19701 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= 8.28D-15 1.00D-09 XBig12= 2.60D+02 8.57D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 5.85D+01 1.69D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 1.88D-01 3.61D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 5.69D-05 1.10D-03. 54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 8.75D-09 7.15D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 5.51D-13 7.71D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.61D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.172 10.979 142.651 18.351 -9.490 122.260 295.428 34.611 284.691 53.240 -33.632 216.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2287.300S 2018-01-19T15:32:36.000+01:00 -18.78865 -18.78469 -13.98123 -9.96286 -9.96034 -9.93147 -9.92402 -9.91507 -9.91110 -9.90606 -9.90400 -9.89324 -9.89106 -9.89082 -9.89062 -9.88908 -0.96493 -0.96144 -0.82622 -0.77456 -0.74298 -0.69559 -0.67104 -0.66877 -0.65540 -0.60958 -0.56133 -0.54965 -0.54705 -0.52887 -0.49964 -0.49304 -0.48047 -0.44421 -0.42474 -0.41197 -0.40930 -0.39821 -0.38743 -0.38428 -0.38255 -0.37465 -0.36021 -0.35256 -0.33656 -0.33331 -0.32818 -0.32213 -0.31800 -0.30688 -0.30284 -0.29762 -0.29196 -0.27610 -0.26808 -0.26060 -0.25563 -0.22758 -0.17932 -0.16963 -0.04274 -0.01625 0.02288 0.03579 0.07263 0.08861 0.09333 0.09879 0.10092 0.10600 0.11223 0.12511 0.13059 0.13633 0.13885 0.14424 0.14785 0.16045 0.16428 0.16734 0.17338 0.18510 0.18840 0.19291 0.19374 0.20110 0.20264 0.20985 0.22003 0.22149 0.22993 0.23624 0.24986 0.26083 0.26624 0.27771 0.27913 0.29406 0.29540 0.30956 0.31256 0.31556 0.32050 0.34069 0.34317 0.34558 0.35236 0.36056 0.36368 0.37350 0.37474 0.38797 0.39117 0.39879 0.40380 0.41662 0.42645 0.42894 0.43458 0.44731 0.45849 0.46536 0.47400 0.48726 0.49435 0.49771 0.51343 0.51874 0.52215 0.54508 0.55291 0.58040 0.62337 0.63713 0.65517 0.68309 0.69970 0.70032 0.70800 0.72113 0.73002 0.74756 0.76587 0.77700 0.82021 0.84341 0.85891 0.88144 0.90618 0.92636 0.93435 0.95767 0.96239 0.97339 0.97679 0.99569 1.00695 1.01376 1.05301 1.06288 1.08080 1.09029 1.10400 1.11679 1.12581 1.13417 1.15133 1.16163 1.16725 1.17435 1.20162 1.22535 1.24838 1.30215 1.32332 1.35906 1.40833 1.44016 1.47847 1.59824 1.70064 1.77611 22.28206 22.47216 22.51870 22.57874 22.59046 22.60636 22.63088 22.66151 22.66631 22.67736 22.69059 22.69830 22.77980 31.54406 41.51661 41.55234 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.429453 -0.442373 -0.302827 -0.032527 -0.399138 -0.454472 -0.395253 -0.397249 -0.388692 -0.631575 0.388597 0.066864 -0.493494 0.281715 -0.320593 -0.372159 0.217476 0.218685 0.161191 0.188655 0.210578 0.199455 0.202302 0.198918 0.199919 0.199288 0.192329 0.255324 0.206596 0.247075 0.252488 0.248443 0.221098 0.350796 0.352013 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 O O N C C C C C C C C C C C C C -0.078657 -0.090361 -0.047503 0.184949 -0.019262 -0.055239 0.006504 0.001589 0.002925 -0.177904 0.388597 0.066864 -0.241005 0.281715 -0.072150 -0.151061 0.00000 8.60404879e-02 -5.71980728e-02 -4.48136789e-01 1.91171607e+02 1.09790822e+01 1.42651151e+02 1.83513226e+01 -9.49010350e+00 1.22259946e+02 -40.0807 -0.0009 -0.0005 -0.0003 3.5320 8.0010 24.2936 48.6899 64.2806 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 9.0947 47.9002 64.1450 108.9304 124.5353 146.8410 177.8093 228.1735 267.5648 304.8215 314.8417 323.9365 330.2063 332.4248 360.6899 389.0854 416.6517 435.7543 445.7118 456.1257 481.9729 496.2401 519.7566 551.5206 619.3734 660.2363 705.9323 731.5899 760.7334 777.2163 787.0307 801.0741 838.3774 872.7809 878.0806 887.8952 913.6121 920.1885 922.1349 933.7546 977.8025 1027.7144 1048.5752 1055.4788 1072.7458 1100.8568 1110.1881 1121.9495 1136.8441 1144.0840 1145.5262 1162.9563 1176.0447 1203.7488 1238.6546 1245.5389 1253.8152 1257.7868 1275.4494 1298.8526 1306.7053 1313.3432 1322.4296 1335.2700 1340.7910 1342.6549 1347.5502 1363.4416 1395.5822 1450.5556 1459.7645 1463.7041 1466.2923 1467.0389 1473.3811 1473.9065 1482.7923 1492.6193 1592.4501 1640.0571 2863.4809 2937.6907 2963.8701 2969.6873 2972.2858 2973.9392 2988.3220 3015.4014 3023.3217 3031.2460 3035.5960 3044.7321 3046.5529 3120.3561 3140.6420 3169.5827 3419.8466 3566.1400 3588.8688 5.3551 4.5393 3.0046 3.6710 4.6314 4.8253 3.8191 1.8084 3.2112 2.1328 1.1379 2.1193 2.2982 2.0605 3.1790 3.3122 2.5872 4.5433 3.2080 2.3994 3.0655 2.9964 1.6973 3.5754 2.2659 2.4512 4.8804 4.6972 3.9803 2.1239 1.4861 1.5435 2.3871 1.5942 1.5469 1.6523 2.3145 1.7314 1.3818 3.4398 2.0853 2.6300 1.7987 1.1200 1.6737 1.6473 2.3321 3.5617 1.5497 2.1460 1.5338 1.5785 1.3462 1.7568 1.3914 1.3852 1.3282 1.2528 2.1962 1.5820 1.3114 1.2892 1.2109 1.3517 1.4604 1.4903 1.4161 1.4771 5.0479 3.1646 1.1357 1.0945 1.0946 1.1391 1.1959 1.2741 1.1099 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