Gaussian 09 GINC-KIMIK2035 CBGUSER 000298047 EM64L-G09RevD.01 21-Apr-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 274.2087999999998 0 1 AuxInfo=1/0/N:11,9,10,8,22,21,19,7,20,18,17,16,5,6,15,4,14,13,12,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s7;s6;s6;s8;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10850.inp" -scrdir="/scratch/" chk=000298047.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 000298047 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 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 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 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 4 12 12 12 13 40 5 7 23 6 24 25 9 10 26 8 27 28 11 29 30 31 32 33 34 35 36 37 38 39 14 16 15 17 18 20 19 41 21 42 19 43 44 22 45 22 46 47 1.4896 1.3775 1.2127 1.4014 1.4292 1.0274 1.5288 1.5276 1.1135 1.5434 1.1098 1.107 1.5329 1.5339 1.1195 1.5342 1.1079 1.1101 1.5258 1.1118 1.1078 1.0958 1.0955 1.0961 1.0958 1.0957 1.095 1.0961 1.0955 1.0965 1.4485 1.3815 1.4199 1.4302 1.4301 1.4329 1.4192 1.0957 1.3727 1.0909 1.3721 1.0877 1.0908 1.3715 1.0893 1.4245 1.0886 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 12 12 13 1 1 1 5 5 7 4 4 4 6 6 24 5 5 5 9 9 10 4 4 4 8 8 27 7 7 7 11 11 29 6 6 6 31 31 32 6 6 6 34 34 35 8 8 8 37 37 38 1 1 2 3 3 14 13 13 15 14 14 18 13 13 19 14 14 21 15 15 19 16 16 18 15 15 22 17 17 22 20 20 21 1 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 11 11 11 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 21 21 21 22 22 22 12 13 40 40 5 7 23 7 23 23 6 24 25 24 25 25 9 10 26 10 26 26 8 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 3 14 16 16 15 17 17 18 20 20 19 41 41 21 42 42 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 117.133 125.0307 117.254 117.7136 101.6368 106.7519 107.5411 114.5808 112.3542 112.9223 112.091 109.1163 110.1545 110.1225 110.3575 104.738 111.2348 109.8152 108.5593 110.4994 108.4107 108.2392 112.262 110.1218 109.1459 109.7751 110.015 105.2857 111.6892 109.8454 109.9374 109.9531 109.8459 105.3798 111.7883 111.2776 111.7301 107.2394 107.2322 107.3155 111.1483 111.7398 111.6871 107.152 107.3501 107.5202 111.6529 111.8395 110.9606 107.5188 107.2141 107.4193 124.2647 106.7121 129.0216 117.4183 121.7847 120.797 117.9215 123.4001 118.6784 120.097 119.217 120.686 120.0291 121.2184 118.7525 120.977 119.2416 119.7814 120.2342 118.7791 120.9867 120.9212 118.1951 120.8836 120.6914 118.4213 120.8873 120.2625 120.8966 118.8409 120.1736 121.0037 118.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 12 4 4 13 13 40 40 12 12 40 40 1 1 1 7 7 7 23 23 23 1 1 1 5 5 5 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 10 10 10 26 26 26 5 5 5 9 9 9 26 26 26 4 4 4 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 16 16 3 3 14 14 13 13 17 17 13 13 15 15 14 14 20 20 14 14 18 18 13 13 41 41 14 14 42 42 15 15 43 43 15 15 45 45 17 17 46 46 1 1 1 1 1 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 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 4 4 4 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 5 7 23 2 3 1 2 1 2 14 16 14 16 6 24 25 6 24 25 6 24 25 8 27 28 8 27 28 8 27 28 9 10 26 9 10 26 9 10 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 29 30 11 29 30 11 29 30 37 38 39 37 38 39 37 38 39 15 17 15 17 19 41 19 41 18 20 18 20 21 42 21 42 19 43 19 43 22 45 22 45 18 44 18 44 22 46 22 46 16 44 16 44 21 47 21 47 20 47 20 47 -147.3398 92.2946 -29.1533 2.6267 -177.7894 -178.8936 0.6638 0.614 -179.8286 179.8378 -0.2119 0.3323 -179.7174 163.7097 41.4585 -72.9991 -81.5943 156.1546 41.6969 49.0386 -73.2125 172.3298 -94.661 142.7016 27.5885 153.665 31.0276 -84.0855 23.3096 -99.3278 145.5591 -70.6403 166.7193 48.561 51.036 -71.6043 170.2374 166.1829 43.5425 -74.6158 -61.6226 178.4974 58.5601 60.6226 -59.2574 -179.1947 179.0873 59.2073 -60.73 179.9456 60.2976 -60.1906 56.8712 -62.7768 176.7351 -61.6981 178.654 58.1658 174.5845 52.3094 -63.2124 -62.5823 175.1425 59.6208 52.8298 -69.4454 175.0329 -61.0422 59.4898 179.4163 61.1712 -178.2969 -58.3703 176.7022 -62.7658 57.1607 179.9409 -0.056 -0.0099 179.9932 -179.9373 0.0669 0.0113 -179.9845 0.003 -179.9988 180.0 -0.0018 179.9988 0.0055 0.002 -179.9913 0.0025 -179.9998 -179.9957 0.002 0.0007 -179.9994 179.9989 -0.0012 -0.0056 179.9971 179.9903 -0.007 -0.001 -179.9989 179.9923 -0.0057 -0.0013 179.9959 -179.999 -0.0018 0.0003 179.9998 -179.9996 -0.0001 -0.0002 -179.9997 179.9978 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13763 LenP2D= 42196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.85D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00235 0.00299 0.00314 0.00326 0.00394 0.00417 0.00495 0.00584 0.01373 0.01481 0.01587 0.01673 0.01707 0.01766 0.01858 0.01926 0.01959 0.02013 0.02049 0.02101 0.02117 0.02121 0.02173 0.02183 0.02261 0.02291 0.03412 0.03523 0.03548 0.03708 0.04346 0.04739 0.04813 0.04852 0.04891 0.04963 0.05387 0.05411 0.05452 0.05516 0.05534 0.05557 0.05566 0.07095 0.08240 0.08345 0.08631 0.08701 0.12221 0.12364 0.12488 0.15410 0.15699 0.15756 0.15992 0.15999 0.16000 0.16000 0.16001 0.16002 0.16009 0.16016 0.16024 0.16028 0.16039 0.16088 0.16163 0.16292 0.16670 0.17024 0.17847 0.20149 0.21619 0.21978 0.22082 0.22499 0.22518 0.22857 0.23513 0.23590 0.24531 0.24941 0.25074 0.27128 0.28368 0.28579 0.29049 0.29485 0.29629 0.29831 0.30640 0.31691 0.31867 0.32347 0.32581 0.32605 0.32825 0.32915 0.33001 0.33481 0.33806 0.34070 0.34110 0.34128 0.34156 0.34174 0.34194 0.34198 0.34232 0.34380 0.34657 0.34730 0.34833 0.34893 0.34974 0.35008 0.35310 0.36191 0.37618 0.38564 0.39369 0.39889 0.41208 0.41607 0.42978 0.43710 0.45500 0.46668 0.48573 0.49570 0.49890 0.52012 0.63787 0.93152 RFO step: Lambda=-2.26623227D-08. 1 2 3 0.00196228 0.00000158 0.00000000 0.00000064 0.00000007 0.00000007 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.84762 2.65710 2.37559 2.62407 2.68172 1.92785 2.91359 2.89967 2.09054 2.93709 2.09408 2.09511 2.92641 2.92476 2.09785 2.92011 2.09440 2.09524 2.91648 2.09059 2.09612 2.09116 2.08970 2.08911 2.08966 2.09186 2.09046 2.09102 2.09130 2.08862 2.74342 2.65399 2.74117 2.71339 2.70809 2.71120 2.69333 2.06265 2.64109 2.07272 2.63539 2.07068 2.06993 2.63644 2.07221 2.70031 2.06989 2.06968 2.02885 2.23736 1.98398 2.06185 1.87665 1.84399 1.86088 2.00827 1.92558 1.93966 2.01467 1.88560 1.89125 1.88904 1.90652 1.87178 1.95947 1.90876 1.89624 1.92798 1.89022 1.87909 1.98704 1.88411 1.90184 1.90572 1.91888 1.86185 1.96330 1.90260 1.90541 1.91851 1.91276 1.85823 1.93015 1.93124 1.95999 1.88453 1.87842 1.87668 1.93902 1.92949 1.94494 1.88144 1.88455 1.88202 1.93800 1.94031 1.94302 1.87813 1.88044 1.88114 2.17815 1.87338 2.23164 2.05547 2.12733 2.10038 2.06461 2.15792 2.06065 2.09335 2.08002 2.10981 2.09826 2.08236 2.10257 2.11926 2.11523 2.04868 2.09484 2.07801 2.11033 2.11491 2.06982 2.09845 2.11740 2.06514 2.10065 2.10030 2.09228 2.09060 2.08872 2.10297 2.09149 -1.49375 2.63644 0.57136 -0.07340 3.07408 3.13092 -0.00455 -0.01450 3.13322 3.10462 -0.03770 -0.03300 3.10787 3.09683 0.98009 -1.04251 -1.13752 3.02892 1.00632 1.07394 -1.04280 -3.06539 -1.12080 3.04356 1.02792 3.09519 0.97636 -1.03928 0.89092 -1.22790 3.03964 -1.00721 3.12951 1.08292 1.10767 -1.03879 -3.08538 3.14025 0.99380 -1.05279 -0.96931 -3.05668 1.12933 1.16629 -0.92108 -3.01825 -3.06296 1.13286 -0.96431 -3.09274 1.10233 -0.99039 1.02539 -1.06273 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0.00023 0.00021 0.00010 0.00017 0.00015 0.00023 0.00030 0.00028 -0.00015 -0.00021 -0.00024 -0.00021 -0.00026 -0.00030 -0.00021 -0.00026 -0.00030 -0.00044 -0.00043 -0.00044 -0.00030 -0.00029 -0.00031 -0.00036 -0.00035 -0.00037 0.00035 0.00034 0.00033 0.00019 0.00018 0.00018 0.00017 0.00016 0.00016 0.00015 0.00016 0.00021 0.00015 0.00017 0.00021 0.00019 0.00021 0.00025 0.00046 0.00046 0.00036 0.00036 -0.00025 -0.00020 -0.00014 -0.00009 -0.00031 -0.00025 -0.00031 -0.00025 0.00026 0.00063 0.00026 0.00064 0.00004 0.00007 -0.00002 0.00001 0.00005 0.00000 0.00012 0.00007 -0.00014 -0.00003 -0.00019 -0.00008 -0.00007 0.00001 -0.00043 -0.00035 0.00018 0.00008 0.00015 0.00005 0.00014 0.00006 0.00019 0.00011 -0.00013 -0.00005 -0.00022 -0.00014 0.00004 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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-0.00041 -0.00047 -0.00051 -0.00050 -0.00037 -0.00041 -0.00040 0.00003 0.00000 0.00001 0.00006 0.00002 0.00003 -0.00004 -0.00007 -0.00006 0.00010 0.00003 0.00003 0.00015 0.00008 0.00008 0.00009 0.00002 0.00003 -0.00039 -0.00037 -0.00037 -0.00031 -0.00029 -0.00029 -0.00034 -0.00032 -0.00032 -0.00004 -0.00002 -0.00003 -0.00011 -0.00010 -0.00011 -0.00005 -0.00003 -0.00005 -0.00016 -0.00017 -0.00015 -0.00007 -0.00007 -0.00006 -0.00013 -0.00014 -0.00012 -0.00008 -0.00011 -0.00011 -0.00008 -0.00011 -0.00011 -0.00011 -0.00014 -0.00014 0.00031 0.00038 0.00024 0.00030 -0.00020 -0.00022 -0.00012 -0.00014 -0.00018 -0.00015 -0.00024 -0.00020 0.00010 0.00033 0.00017 0.00039 0.00000 0.00001 -0.00004 -0.00003 0.00009 0.00006 0.00012 0.00009 -0.00007 -0.00001 -0.00005 0.00000 -0.00001 0.00004 -0.00023 -0.00018 0.00013 0.00007 0.00012 0.00006 0.00007 0.00001 0.00010 0.00004 -0.00012 -0.00006 -0.00016 -0.00010 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00013 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00006 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00005 0.00001 -0.00004 -0.00006 0.00003 0.00001 0.00000 0.00000 -0.00011 0.00000 0.00010 0.00002 -0.00009 0.00005 0.00005 0.00002 0.00001 -0.00004 0.00010 -0.00005 0.00008 -0.00010 -0.00004 -0.00001 -0.00005 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00008 0.00006 -0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00005 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00023 0.00027 0.00027 -0.00042 -0.00039 -0.00041 -0.00037 -0.00059 -0.00056 0.00219 0.00237 0.00239 0.00256 0.00011 0.00012 0.00015 0.00012 0.00013 0.00016 0.00012 0.00012 0.00016 0.00049 0.00058 0.00058 0.00046 0.00055 0.00055 0.00045 0.00055 0.00054 0.00025 0.00025 0.00024 0.00025 0.00025 0.00023 0.00032 0.00032 0.00031 -0.00054 -0.00058 -0.00061 -0.00052 -0.00056 -0.00059 -0.00055 -0.00059 -0.00062 -0.00048 -0.00045 -0.00048 -0.00041 -0.00039 -0.00041 -0.00041 -0.00039 -0.00041 0.00019 0.00017 0.00019 0.00012 0.00011 0.00012 0.00003 0.00002 0.00003 0.00007 0.00005 0.00010 0.00007 0.00006 0.00010 0.00008 0.00006 0.00011 0.00078 0.00084 0.00060 0.00066 -0.00045 -0.00041 -0.00026 -0.00023 -0.00049 -0.00039 -0.00055 -0.00045 0.00036 0.00097 0.00043 0.00103 0.00004 0.00008 -0.00006 -0.00002 0.00014 0.00006 0.00024 0.00016 -0.00020 -0.00004 -0.00024 -0.00008 -0.00008 0.00005 -0.00066 -0.00053 0.00032 0.00015 0.00028 0.00011 0.00021 0.00007 0.00029 0.00015 -0.00025 -0.00010 -0.00038 -0.00024 2.84760 2.65712 2.37559 2.62407 2.68174 1.92783 2.91372 2.89963 2.09052 2.93704 2.09407 2.09510 2.92648 2.92479 2.09783 2.92012 2.09443 2.09523 2.91651 2.09058 2.09611 2.09116 2.08969 2.08910 2.08966 2.09186 2.09046 2.09102 2.09129 2.08863 2.74349 2.65396 2.74115 2.71343 2.70812 2.71123 2.69337 2.06264 2.64108 2.07272 2.63538 2.07068 2.06993 2.63643 2.07222 2.70035 2.06989 2.06969 2.02889 2.23737 1.98398 2.06183 1.87670 1.84400 1.86084 2.00821 1.92561 1.93967 2.01466 1.88560 1.89114 1.88904 1.90662 1.87180 1.95938 1.90881 1.89629 1.92800 1.89023 1.87906 1.98714 1.88407 1.90193 1.90562 1.91884 1.86184 1.96325 1.90262 1.90542 1.91854 1.91278 1.85821 1.93007 1.93130 1.95995 1.88457 1.87843 1.87669 1.93898 1.92948 1.94493 1.88145 1.88457 1.88205 1.93798 1.94029 1.94308 1.87813 1.88040 1.88116 2.17816 1.87334 2.23167 2.05547 2.12736 2.10036 2.06462 2.15792 2.06064 2.09336 2.08003 2.10979 2.09827 2.08241 2.10251 2.11927 2.11523 2.04867 2.09482 2.07800 2.11036 2.11493 2.06978 2.09848 2.11740 2.06511 2.10067 2.10029 2.09232 2.09057 2.08872 2.10300 2.09146 -1.49353 2.63671 0.57163 -0.07382 3.07369 3.13051 -0.00492 -0.01509 3.13266 3.10681 -0.03533 -0.03062 3.11043 3.09694 0.98021 -1.04235 -1.13740 3.02905 1.00648 1.07406 -1.04267 -3.06524 -1.12031 3.04414 1.02850 3.09565 0.97692 -1.03873 0.89137 -1.22736 3.04018 -1.00696 3.12977 1.08317 1.10792 -1.03854 -3.08514 3.14058 0.99412 -1.05248 -0.96985 -3.05725 1.12872 1.16577 -0.92164 -3.01884 -3.06350 1.13228 -0.96493 -3.09321 1.10188 -0.99087 1.02498 -1.06312 3.12733 -1.03579 -3.12388 1.06656 -3.12440 1.02617 -0.99715 -1.01770 3.13287 1.10955 1.01922 -1.11338 -3.13671 -1.04650 1.04391 3.14155 1.07708 -3.11570 -1.01805 3.11362 -1.07916 1.01849 3.13600 -0.00750 -0.00505 3.13463 -3.13802 0.00472 0.00301 -3.13743 0.00330 -3.14017 -3.13649 0.00322 3.14101 -0.00557 -0.00249 3.13412 0.00050 3.14123 -3.13918 0.00156 -0.00160 3.14096 3.13809 -0.00254 0.00093 3.14139 3.14136 -0.00137 0.00005 3.14037 -3.13674 0.00358 -0.00268 3.14006 3.13978 -0.00066 -0.00087 -3.14101 3.13974 -0.00041 0.00167 -3.14136 -3.13865 0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.009211 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.516403e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 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 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 4 12 12 12 13 40 5 7 23 6 24 25 9 10 26 8 27 28 11 29 30 31 32 33 34 35 36 37 38 39 14 16 15 17 18 20 19 41 21 42 19 43 44 22 45 22 46 47 1.5069 1.4061 1.2571 1.3886 1.4191 1.0202 1.5418 1.5344 1.1063 1.5542 1.1081 1.1087 1.5486 1.5477 1.1101 1.5453 1.1083 1.1088 1.5433 1.1063 1.1092 1.1066 1.1058 1.1055 1.1058 1.107 1.1062 1.1065 1.1067 1.1053 1.4518 1.4044 1.4506 1.4359 1.4331 1.4347 1.4252 1.0915 1.3976 1.0968 1.3946 1.0958 1.0954 1.3951 1.0966 1.4289 1.0953 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 12 12 13 1 1 1 5 5 7 4 4 4 6 6 24 5 5 5 9 9 10 4 4 4 8 8 27 7 7 7 11 11 29 6 6 6 31 31 32 6 6 6 34 34 35 8 8 8 37 37 38 1 1 2 3 3 14 13 13 15 14 14 18 13 13 19 14 14 21 15 15 19 16 16 18 15 15 22 17 17 22 20 20 21 1 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 11 11 11 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 21 21 21 22 22 22 12 13 40 40 5 7 23 7 23 23 6 24 25 24 25 25 9 10 26 10 26 26 8 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 3 14 16 16 15 17 17 18 20 20 19 41 41 21 42 42 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 116.2448 128.191 113.6735 118.1351 107.5242 105.6526 106.6205 115.0652 110.3274 111.1343 115.4319 108.0371 108.3607 108.2341 109.2358 107.2453 112.2691 109.364 108.6467 110.4651 108.3015 107.6641 113.849 107.9518 108.9676 109.1899 109.9436 106.6759 112.4888 109.0112 109.1718 109.9226 109.593 106.4689 110.5894 110.6518 112.2994 107.9757 107.6258 107.526 111.0974 110.5516 111.4366 107.7988 107.9768 107.8318 111.0393 111.1713 111.327 107.6087 107.7412 107.7813 124.7986 107.3368 127.8636 117.7698 121.8873 120.343 118.2937 123.6396 118.0667 119.9402 119.1766 120.8832 120.2215 119.3102 120.4683 121.4247 121.1939 117.3806 120.0253 119.0614 120.9132 121.1757 118.5917 120.2326 121.3182 118.3235 120.3582 120.3385 119.8789 119.7825 119.675 120.4916 119.8334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 4 4 13 13 40 40 12 12 40 40 1 1 1 7 7 7 23 23 23 1 1 1 5 5 5 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 10 10 10 26 26 26 5 5 5 9 9 9 26 26 26 4 4 4 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 16 16 3 3 14 14 13 13 17 17 13 13 15 15 14 14 20 20 14 14 18 18 13 13 41 41 14 14 42 42 15 15 43 43 15 15 45 45 17 17 46 1 1 1 1 1 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 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 4 4 4 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 5 7 23 2 3 1 2 1 2 14 16 14 16 6 24 25 6 24 25 6 24 25 8 27 28 8 27 28 8 27 28 9 10 26 9 10 26 9 10 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 29 30 11 29 30 11 29 30 37 38 39 37 38 39 37 38 39 15 17 15 17 19 41 19 41 18 20 18 20 21 42 21 42 19 43 19 43 22 45 22 45 18 44 18 44 22 46 22 46 16 44 16 44 21 47 21 47 20 47 20 -85.5858 151.0572 32.7365 -4.2056 176.1319 179.3884 -0.2606 -0.8307 179.5203 177.8815 -2.1599 -1.891 178.0676 177.4355 56.1551 -59.7312 -65.1753 173.5443 57.658 61.5325 -59.7479 -175.6341 -64.2173 174.383 58.8955 177.3411 55.9414 -59.5461 51.046 -70.3537 174.1588 -57.7091 179.308 62.047 63.4649 -59.518 -176.779 179.9233 56.9404 -60.3206 -55.5374 -175.1348 64.7059 66.8235 -52.7739 -172.9332 -175.4944 64.9082 -55.2511 -177.2008 63.1589 -56.745 58.7505 -60.8898 179.2063 -59.3228 -178.963 61.1331 -179.026 58.7854 -57.1432 -58.3171 179.4942 63.5657 58.3953 -63.7934 -179.7219 -59.9639 59.8086 179.9923 61.7078 -178.5198 -58.336 178.3926 -61.8349 58.3488 179.6353 -0.4775 -0.324 179.5632 -179.7697 0.2941 0.1878 -179.7484 0.2172 -179.8961 -179.6763 0.2104 179.9458 -0.3746 -0.1668 179.5128 0.0261 179.9749 -179.8587 0.0902 -0.1 179.96 179.7856 -0.1543 0.0649 179.9906 180.0004 -0.074 0.0073 179.9267 -179.684 0.2354 -0.1719 179.9037 179.8803 -0.0442 -0.0619 -179.9706 179.8768 -0.0318 0.11 -179.9808 -179.8095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,9,10,8,22,21,19,7,20,18,17,16,5,6,15,4,14,13,12,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s7;s6;s6;s8;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291114 0.000000 2.229671 2.361042 0.000000 1.489579 2.759125 3.628382 0.000000 2.339824 4.074120 4.493831 1.528806 0.000000 3.739773 5.033796 5.888626 2.548364 1.543416 0.000000 2.421592 3.421012 4.305708 1.527598 2.571720 3.305678 0.000000 3.289628 3.218799 4.673464 2.542224 3.875617 4.379076 1.534163 0.000000 4.247861 4.954669 6.145053 3.139175 2.538879 1.532942 4.173631 4.889890 0.000000 4.854079 6.429420 6.959862 3.876777 2.517979 1.533941 4.524700 5.747114 2.519887 0.000000 4.521632 4.520424 5.715879 3.894196 5.078228 5.524006 2.532189 1.525813 6.206250 6.744778 0.000000 1.377478 1.212729 1.401356 2.447003 3.566786 4.810470 3.214011 3.495898 4.993984 6.049817 4.731270 0.000000 3.612573 2.994022 1.429209 4.927484 5.869930 7.208957 5.539322 5.636207 7.309810 8.321982 6.585345 2.511125 0.000000 4.659448 4.421205 2.459149 6.086079 6.857483 8.281914 6.666518 6.890172 8.470780 9.253953 7.726952 3.786091 1.448507 0.000000 5.977134 5.379932 3.748089 7.355116 8.197227 9.581127 7.907232 7.961079 9.663214 10.598403 8.739207 4.964685 2.457730 1.419893 0.000000 4.293513 2.864410 2.455820 5.362662 6.484887 7.661765 5.933889 5.695286 7.556455 8.916551 6.646557 2.961393 1.381470 2.460837 2.821516 0.000000 4.783575 5.196176 2.894872 6.271974 6.795097 8.295732 6.836890 7.332000 8.669335 9.072732 8.116746 4.290816 2.534611 1.430152 2.451618 3.785385 0.000000 6.403920 5.282273 4.244600 7.639285 8.639984 9.913290 8.173806 7.979707 9.832486 11.063521 8.763496 5.192562 2.815662 2.469416 1.430145 2.428560 3.765866 0.000000 5.702573 4.215954 3.749980 6.778415 7.893779 9.058696 7.309981 6.968321 8.884467 10.310004 7.814564 4.379851 2.425892 2.833377 2.429805 1.419214 4.262770 1.372052 0.000000 7.112488 6.750176 4.919923 8.546600 9.275488 10.708689 9.081444 9.229059 10.857060 11.621482 9.940174 6.228744 3.772280 2.460816 1.432923 4.254438 2.805653 2.488016 3.739094 0.000000 6.107382 6.556225 4.267436 7.595473 8.030807 9.541003 8.128208 8.647912 9.943287 10.220778 9.355713 5.663330 3.781868 2.439357 2.818904 4.899977 1.372690 4.249049 5.080395 2.423699 0.000000 7.167309 7.239727 5.123436 8.649206 9.205229 10.691926 9.176732 9.525841 10.980076 11.456342 10.210309 6.513648 4.274271 2.826682 2.437334 5.091972 2.425778 3.741728 4.866884 1.371531 1.424506 0.000000 2.111501 2.364450 3.873022 1.113471 2.207244 2.754919 2.213220 2.618653 2.779065 4.239218 4.124353 2.525028 4.993529 6.285477 7.444231 5.162962 6.683795 7.537641 6.538728 8.723749 8.040546 8.978441 0.000000 2.396476 4.121624 4.227583 2.163407 1.109847 2.189179 3.476136 4.694638 2.721687 2.863301 5.983766 3.501239 5.551837 6.443417 7.770109 6.237607 6.330691 8.268748 7.604211 8.794856 7.523477 8.690817 2.626606 0.000000 2.684980 4.743426 4.768363 2.174632 1.107029 2.190072 2.708203 4.204786 3.488264 2.642654 5.164871 4.048658 6.193884 7.032119 8.423452 6.970780 6.773159 9.007376 8.374472 9.401091 7.930052 9.190769 3.115770 1.755676 0.000000 4.094391 5.212311 6.292847 2.695761 2.176075 1.119497 2.935237 3.850419 2.164989 2.163605 4.816959 5.116540 7.602318 8.740009 10.025200 7.973100 8.813874 10.293348 9.374070 11.195199 10.087751 11.223135 2.891333 3.098009 2.615264 0.000000 3.308166 4.448401 5.335072 2.173805 2.647968 2.958263 1.107895 2.175131 4.045389 3.998092 2.801959 4.254414 6.612138 7.706002 8.975547 7.029915 7.784786 9.273642 8.411222 10.121703 9.046152 10.152979 2.822522 3.719987 2.619709 2.313817 0.000000 2.422786 3.744777 4.040596 2.162900 3.020087 4.036163 1.110072 2.179838 5.052236 5.055377 2.729760 3.255700 5.282031 6.242945 7.514223 5.860222 6.261617 7.922877 7.205311 8.589181 7.484717 8.577580 3.054928 3.803457 2.802922 3.774970 1.762993 0.000000 3.040350 2.374376 3.935312 2.736083 4.238839 4.953474 2.178966 1.111812 5.282230 6.378508 2.173025 2.813729 4.722187 6.018168 7.001935 4.657270 6.610211 6.932516 5.891563 8.306410 7.932503 8.704869 2.654951 4.851732 4.653770 4.620991 3.095342 2.582014 0.000000 3.851434 3.498944 5.327026 2.821235 4.039057 4.182659 2.177143 1.107803 4.434234 5.615746 2.168643 4.017030 6.250726 7.588552 8.618540 6.156109 8.116092 8.522044 7.407161 9.941785 9.462220 10.309042 2.520557 4.861440 4.566019 3.565504 2.510483 3.096661 1.765408 0.000000 4.384473 5.144429 6.075175 3.590093 2.820793 2.190328 4.853320 5.652279 1.095751 2.792868 7.038944 5.080068 7.189269 8.259404 9.430930 7.493439 8.409704 9.648960 8.778053 10.567384 9.630039 10.655096 3.258814 2.551408 3.757480 3.095747 4.853751 5.615911 5.898368 5.289716 0.000000 5.304665 5.892615 7.216687 4.103748 3.499335 2.183757 4.945793 5.546521 1.095482 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AuxInfo=1/0/N:11,9,10,8,22,21,19,7,20,18,17,16,5,6,15,4,14,13,12,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s7;s6;s6;s8;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361119 0.000000 2.251420 2.377263 0.000000 1.506895 2.809409 3.652374 0.000000 2.459076 3.372164 4.297153 1.541805 0.000000 3.893127 4.493024 5.787607 2.617437 1.554240 0.000000 2.423416 4.183568 4.628940 1.534440 2.595422 3.231039 0.000000 2.983660 4.533935 4.811755 2.580643 3.975055 4.629878 1.545254 0.000000 4.464855 4.385830 6.199458 3.117444 2.576434 1.548592 3.845789 4.920716 0.000000 4.982152 5.445915 6.627696 3.948053 2.531064 1.547718 4.617682 6.089911 2.543535 0.000000 4.382563 6.075750 6.173419 3.949738 5.162558 5.602719 2.567902 1.543336 5.971152 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7.322713 8.593616 8.081344 8.100638 8.555021 9.221494 9.523245 4.444829 2.453322 2.855290 2.449205 1.425246 4.289947 1.394589 0.000000 7.137983 6.828804 4.946070 8.589309 9.066111 10.572772 9.431895 9.364019 10.995981 11.136058 10.493670 6.264172 3.802727 2.488299 1.434704 4.284225 2.825601 2.494535 3.764151 0.000000 6.099826 6.624666 4.306451 7.601063 8.105088 9.659072 8.154714 8.120039 10.353292 10.254164 9.044467 5.681837 3.818327 2.471352 2.848378 4.948654 1.397604 4.281431 5.124916 2.441779 0.000000 7.180244 7.324343 5.164747 8.677480 9.161866 10.706426 9.349215 9.278706 11.294614 11.265617 10.268670 6.548748 4.318943 2.868015 2.466912 5.144296 2.452077 3.774720 4.916023 1.395146 1.428945 0.000000 2.109075 2.405183 3.874509 1.106265 2.187695 2.895637 2.191440 2.787892 2.802798 4.300884 4.237011 2.538429 5.028293 6.305455 7.515202 5.256762 6.676782 7.644802 6.649823 8.778782 8.053723 9.019048 0.000000 2.637782 2.834211 3.946208 2.159438 1.108141 2.172892 3.518360 4.738262 2.828976 2.740219 6.057402 2.869626 4.983660 6.153722 7.320360 5.249612 6.494815 7.481828 6.567073 8.529688 7.814704 8.751318 2.496870 0.000000 2.673154 4.079233 4.437046 2.164080 1.108684 2.186379 2.816292 4.269335 3.525846 2.734622 5.287689 3.602803 5.700896 6.629534 7.953832 6.333614 6.582938 8.403392 7.690229 8.996907 7.802874 8.941557 3.088252 1.784828 0.000000 4.239231 5.232451 6.337731 2.878137 2.179770 1.110134 2.919949 4.321413 2.170304 2.161144 5.024621 5.172955 7.614065 8.728565 10.032050 8.008105 8.801492 10.311879 9.397055 11.182002 10.079827 11.212324 3.280330 3.084478 2.506970 0.000000 3.387100 4.855054 5.620780 2.152017 2.794603 2.847336 1.108308 2.177620 3.373059 4.256883 2.794741 4.549473 6.982694 8.022459 9.386178 7.530942 7.982917 9.781061 8.952688 10.483996 9.239477 10.429348 2.572942 3.816208 3.107356 2.250766 0.000000 2.632359 4.766094 4.744487 2.165598 2.838636 3.602125 1.108756 2.187682 4.556134 4.756390 2.807318 4.026545 6.162760 6.966872 8.396782 6.998805 6.675465 9.015646 8.401374 9.345988 7.834365 9.113244 3.094815 3.796811 2.606797 3.200879 1.778465 0.000000 2.617382 4.241713 4.065153 2.814791 4.272492 5.223403 2.173808 1.106293 5.578618 6.617589 2.183885 3.531811 5.295896 6.090345 7.415838 6.053001 5.952639 7.961174 7.366544 8.382999 7.116746 8.264391 3.078958 4.876086 4.477119 5.066341 3.087360 2.536399 0.000000 3.376550 4.343236 5.061221 2.805778 4.240732 4.731827 2.178061 1.109217 4.661976 6.263630 2.181827 4.119338 6.231712 7.274547 8.520282 6.662318 7.388927 8.819326 7.990688 9.635484 8.638936 9.696122 2.558301 4.888231 4.782052 4.524146 2.527287 3.098635 1.774826 0.000000 4.504260 3.890854 5.899493 3.397326 2.800002 2.197263 4.459910 5.466049 1.106592 2.852756 6.681214 4.573931 6.783455 8.144698 9.170848 6.621815 8.715485 9.020626 7.846787 10.509478 10.089529 10.922871 2.937904 2.602908 3.815975 3.096493 4.205318 5.173807 5.963391 5.144771 0.000000 5.545060 5.452211 7.302028 4.157488 3.534704 2.197480 4.692102 5.749848 1.105824 2.739895 6.638532 5.959118 8.334254 9.656065 10.773002 8.296968 10.077968 10.713610 9.568040 12.078047 11.440107 12.383757 3.855221 3.806064 4.362347 2.547139 4.026251 5.365067 6.507858 5.456063 1.789607 0.000000 4.252533 4.205536 6.050894 2.854972 2.897648 2.217993 3.387262 4.189031 1.105508 3.519754 5.224079 4.674572 7.122589 8.457896 9.604319 7.135724 8.882321 9.584189 8.456784 10.913577 10.262118 11.212017 2.295178 3.288162 3.895208 2.509006 2.898234 4.288274 4.911783 3.762009 1.785371 1.783613 0.000000 5.962339 6.357082 7.677679 4.798842 3.506187 2.202345 5.305187 6.736527 2.793296 1.105799 7.529062 6.549377 8.752944 9.887652 11.051876 8.939318 10.100317 11.175404 10.201206 12.224021 11.354407 12.367977 5.044552 3.770516 3.747632 2.505999 4.745009 5.493794 7.382901 6.839590 3.226828 2.530377 3.785850 0.000000 5.106581 5.155005 6.440285 4.255990 2.804030 2.196292 5.216748 6.632691 2.802758 1.106967 7.707557 5.405010 7.362612 8.487906 9.558772 7.471159 8.816891 9.618456 8.659466 10.738604 10.065178 10.971740 4.485649 2.552131 3.119755 3.090808 5.005183 5.413066 7.045652 6.732611 2.663969 3.073455 3.849303 1.787878 0.000000 5.077028 5.891702 6.696412 4.224887 2.764464 2.206951 4.746438 6.282836 3.517127 1.106226 7.101400 5.779074 7.809525 8.778056 9.991811 8.218280 8.818001 10.295551 9.488307 11.050259 9.990266 11.058610 4.815812 3.069717 2.502520 2.523179 4.478247 4.623433 6.742872 6.638774 3.861536 3.771377 4.387677 1.789302 1.788600 0.000000 4.534281 6.520542 6.284675 4.274110 5.335700 5.872240 2.835166 2.198283 6.493833 7.150217 1.106519 5.774357 7.600407 8.228862 9.616998 8.487298 7.779531 10.322369 9.816268 10.429225 8.767843 10.064850 4.800812 6.268740 5.227773 5.239830 3.160553 2.621927 2.549743 3.108704 7.219529 7.172036 5.885280 7.712939 7.892218 7.071594 0.000000 5.011969 6.585740 6.973325 4.265562 5.306653 5.432889 2.836033 2.200064 5.717086 6.817624 1.106667 6.151974 8.282775 9.144691 10.496815 8.933711 8.932578 11.001146 10.294921 11.465866 10.049790 11.276837 4.480550 6.274912 5.489162 4.710119 2.609258 3.169585 3.110473 2.549128 6.552001 6.223499 4.957101 7.186936 7.608182 6.967457 1.786052 0.000000 5.044934 6.563678 6.583535 4.773479 6.102448 6.586710 3.531507 2.200958 6.818435 8.031460 1.105252 6.016673 7.762864 8.475464 9.758361 8.468614 8.218782 10.315536 9.733740 10.633342 9.239565 10.412395 4.914808 6.924825 6.281158 6.056649 3.810185 3.823480 2.531897 2.528359 7.471897 7.488817 5.978219 8.553308 8.688177 8.166930 1.786420 1.786996 0.000000 2.254479 3.211907 1.020173 3.759079 4.421169 5.958369 4.468480 4.641045 6.573258 6.789291 5.852073 2.026466 2.102374 2.605407 4.046799 3.369895 2.506308 4.826698 4.554324 4.997939 3.854840 4.934271 4.217848 4.261842 4.334203 6.372463 5.524174 4.365858 3.814172 5.099702 6.415824 7.667148 6.424281 7.853034 6.723919 6.711096 5.796620 6.716861 6.277193 0.000000 4.113990 2.198319 2.700305 4.942369 5.412490 6.572705 6.240969 6.371572 6.411689 7.320227 7.875705 2.709213 2.159786 3.464235 3.941045 1.091507 4.699740 3.441984 2.190971 5.375728 5.923635 6.211592 4.574671 4.682166 5.966608 7.382800 7.004517 6.716497 5.828570 6.159845 5.723464 7.422698 6.279671 8.251277 6.821630 7.715025 8.282016 8.518629 8.191442 3.710823 0.000000 4.040787 4.981487 2.613996 5.528880 6.084232 7.634138 6.032642 6.096013 8.378417 8.325574 7.068720 3.867414 2.821177 2.212729 3.483889 4.214528 1.096837 4.700469 4.974534 3.921457 2.136902 3.428726 6.069342 5.925396 5.778928 7.991023 7.112156 5.705599 5.152631 6.676359 8.224525 9.459692 8.266838 9.411013 8.249676 8.081309 6.807561 8.029150 7.385313 1.873346 4.924938 0.000000 7.571100 6.391856 5.368739 8.810569 9.242418 10.589448 9.920079 9.868176 10.662254 11.141689 11.198310 6.337614 3.949911 3.483902 2.186293 3.453733 4.659409 1.095757 2.171563 2.715548 4.906933 4.106682 8.689881 8.501701 9.465150 11.368709 10.863441 10.111048 9.014842 9.852044 9.965129 11.685101 10.582881 12.156585 10.563096 11.297280 11.384053 12.061291 11.333314 5.904824 4.352578 5.642228 0.000000 6.487310 4.698962 4.638718 7.430889 7.832099 8.984244 8.697355 8.717714 8.779017 9.583450 10.173680 5.096718 3.433407 3.950474 3.446176 2.173790 5.385293 2.164022 1.095358 4.655038 6.195335 5.892719 7.069046 7.014191 8.306768 9.842810 9.495923 9.114059 8.058393 8.489222 7.982205 9.736050 8.686384 10.506033 8.949161 9.947929 10.552705 10.886362 10.370600 5.505477 2.502996 6.053708 2.509057 0.000000 8.134093 7.634061 5.909254 9.560223 10.017979 11.501526 10.449839 10.361419 11.859547 12.034910 11.510112 7.180892 4.669499 3.473887 2.180297 4.904698 3.922131 2.703526 4.092243 1.096569 3.441628 2.166865 9.688496 9.424175 9.988088 12.152577 11.491260 10.401786 9.383106 10.578156 11.312655 12.930955 11.784065 13.114198 11.578680 11.979675 11.478657 12.480064 11.618279 6.041604 5.978396 5.018016 2.461402 4.798401 0.000000 6.475847 7.324460 4.954184 7.950992 8.443859 9.987911 8.338403 8.303368 10.800321 10.566166 9.077218 6.277179 4.705182 3.460775 3.943708 5.926501 2.162940 5.376755 6.195755 3.431213 1.095338 2.190098 8.512874 8.265129 8.021180 10.313276 9.418810 7.889943 7.304987 8.933800 10.629464 11.873123 10.711316 11.658185 10.464161 10.206172 8.675943 10.093515 9.272959 4.315812 6.852542 2.447826 5.984214 7.273534 4.344389 0.000000 8.198432 8.416596 6.234121 9.699937 10.171092 11.719309 10.313280 10.220371 12.351085 12.247512 11.137450 7.621091 5.414170 3.963191 3.460950 6.212726 3.439567 4.659747 5.889549 2.167168 2.190558 1.095229 10.074785 9.780241 9.896359 12.200453 11.399327 10.021847 9.189952 10.674890 11.993187 13.438023 12.274662 13.352344 11.962809 11.991540 10.876621 12.164527 11.250919 5.944798 7.287577 4.319745 4.805996 6.815633 2.505090 2.517864 0.000000 0.4538569 0.1140326 0.1032693 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13703 LenP2D= 41941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.05D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.476488244543 -942.509834108441 -0.033345863897 -942.830544080613 -0.320709972173 -941.632414488029 1.198129592584 -942.870839839938 -1.238425351909 -942.994851103847 -0.124011263908 -942.996389227686 -0.001538123839 -942.996564780118 -0.000175552432 -942.996649599215 -0.000084819097 -942.996653124188 -0.000003524974 -942.996624220157 0.000028904031 -942.996624449136 -0.000000228979 -942.996624568717 -0.000000119580 -942.996624719647 -0.000000150930 -942.996624746543 -0.000000026896 -942.996624747566 -0.000000001023 -942.996624747630 -0.000000000064 -942.996624747671 -0.000000000041 -942.996624748 18 9.390052895554e+02 -5.644786272217e+03 2.037723344393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92638547e-01 1.69209536e-01 -8.12222356e-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 36 37 38 39 40 41 42 43 44 45 46 47 8 8 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 1 1 1 1 1 1 1 1 1 1 0.002025747 0.002206694 -0.010578712 -0.010348162 -0.015928928 0.062132731 0.006683468 -0.001230582 0.008557751 0.005694938 -0.002146006 -0.013859424 -0.004355969 -0.003874804 -0.001239831 -0.002044326 0.003905480 -0.002737550 -0.006495438 0.001776347 0.002919746 0.004862353 0.000843766 0.005105721 -0.001566206 -0.000536012 0.004474377 -0.004748330 0.000372848 0.000231243 -0.000746452 0.002481260 0.005556143 0.026900013 0.014798565 -0.057076525 -0.010221334 0.003591893 -0.021641649 -0.013801574 -0.000859545 -0.002532445 0.014900474 -0.000240296 0.008256296 -0.005342012 -0.004797794 0.019496380 -0.016263662 -0.003680717 0.008530486 0.014316289 0.002968562 -0.006192833 -0.010219624 -0.003083405 0.008866263 -0.001829257 -0.003604432 0.015418525 0.012247857 0.003604058 -0.010280915 0.003855392 0.004017397 -0.016306239 -0.001093247 0.004663394 -0.003633903 -0.002131431 -0.001576207 0.002901628 -0.001318385 0.003339082 0.001826524 0.002727565 -0.003155699 -0.002680591 -0.001645748 -0.001247778 0.001085880 0.000577877 -0.002914307 0.000090633 -0.004253154 0.000783270 -0.002119504 -0.000825776 -0.000870157 -0.000760780 0.004527653 -0.003614118 -0.004768855 -0.006452778 -0.002335390 0.000993169 0.001788330 0.000268585 0.005768368 -0.006200703 -0.003096661 0.000846930 0.005577629 -0.004420074 -0.002546941 -0.000361081 0.006407879 -0.003730983 0.004421694 0.003754223 -0.003605419 -0.006883137 0.000870008 -0.003044629 -0.000333911 0.001855263 0.005962534 -0.005724232 -0.002395573 0.007836871 0.002043833 0.001086233 -0.004209401 -0.000636480 0.001113260 -0.005403985 0.004984365 -0.000015691 0.002499388 0.000689666 -0.000610341 0.003002083 0.004015471 -0.000109990 0.002481099 -0.001068774 0.000896988 -0.004541679 0.004070569 0.000739451 -0.001347981 0.062132731 0.009637731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.011599591340 -943.011623909458 -0.000024318118 -943.011623878869 0.000000030590 -943.011623960620 -0.000000081752 -943.011623977924 -0.000000017304 -943.011623980219 -0.000000002295 -943.011623980253 -0.000000000034 -943.011623980297 -0.000000000044 -943.011623980332 -0.000000000035 -943.011623980 9 9.381279353340e+02 -5.607086186988e+03 2.019371182750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796551 -18.750857 -14.046293 -10.049298 -9.958380 -9.954438 -9.925117 -9.919790 -9.916282 -9.912588 -9.910255 -9.909465 -9.905409 -9.904953 -9.901108 -9.898104 -9.895855 -9.891545 -9.890773 -9.882234 -9.880877 -9.879664 -1.006861 -0.926560 -0.874240 -0.793499 -0.748672 -0.741223 -0.715077 -0.704030 -0.675077 -0.672438 -0.654084 -0.612964 -0.609941 -0.596012 -0.567961 -0.563670 -0.543399 -0.524003 -0.516959 -0.502994 -0.492484 -0.478582 -0.458441 -0.441262 -0.428285 -0.421690 -0.411941 -0.405855 -0.396920 -0.391191 -0.389320 -0.383454 -0.381867 -0.374447 -0.371859 -0.354987 -0.353920 -0.348105 -0.344540 -0.336701 -0.334427 -0.333035 -0.318839 -0.313093 -0.303777 -0.302425 -0.300020 -0.294946 -0.293550 -0.285943 -0.283386 -0.279479 -0.276975 -0.273664 -0.243989 -0.234446 -0.228979 -0.224222 -0.182590 -0.072363 -0.043346 -0.025476 0.013276 0.044860 0.051353 0.059560 0.079075 0.087267 0.094562 0.105644 0.106740 0.111169 0.115202 0.119921 0.124416 0.129083 0.131022 0.133004 0.136305 0.142836 0.148135 0.149831 0.156905 0.158050 0.159926 0.163184 0.173147 0.177911 0.178335 0.184951 0.188739 0.193759 0.198731 0.200141 0.207229 0.211314 0.219977 0.221409 0.225041 0.230887 0.231692 0.242385 0.242964 0.243203 0.251695 0.253325 0.258986 0.270288 0.273628 0.275631 0.279664 0.284627 0.287721 0.293629 0.299020 0.306443 0.313039 0.322001 0.325766 0.326315 0.336933 0.338633 0.345784 0.346254 0.350236 0.353323 0.356228 0.361462 0.368228 0.372008 0.376213 0.380869 0.382872 0.388839 0.395329 0.396407 0.400461 0.407455 0.413496 0.419863 0.422513 0.426641 0.435497 0.440590 0.450467 0.453792 0.457097 0.477886 0.482427 0.488641 0.492407 0.503541 0.511562 0.521920 0.534625 0.553350 0.566649 0.569569 0.581232 0.588601 0.604644 0.613722 0.623440 0.638774 0.642730 0.658724 0.670486 0.683710 0.696688 0.710917 0.743925 0.754130 0.774513 0.796372 0.800222 0.831111 0.845263 0.865731 0.880333 0.881137 0.894979 0.911411 0.933869 0.938729 0.948293 0.959315 0.963119 0.970992 0.985793 0.995126 1.003303 1.010823 1.024442 1.034740 1.052922 1.059879 1.061933 1.069581 1.078484 1.090722 1.095105 1.107583 1.119665 1.138534 1.141644 1.165293 1.181132 1.183378 1.202361 1.207881 1.213655 1.229616 1.250511 1.262954 1.281701 1.304488 1.312265 1.323491 1.354083 1.407977 1.441931 1.460249 1.488471 1.496216 1.726079 1.781682 22.268219 22.392949 22.473746 22.477182 22.537696 22.567209 22.573624 22.595035 22.620030 22.637831 22.650385 22.658634 22.660254 22.678306 22.687737 22.690357 22.717465 22.764571 22.789691 31.498095 41.540260 41.553964 29.115923 29.117252 22.044341 15.958733 15.955974 15.959238 15.953473 15.953779 15.954499 15.955701 15.955449 15.954632 15.955348 15.960147 15.954316 15.954035 15.956756 15.956466 15.958609 15.957668 15.956983 15.957120 2.398622 2.762603 2.021180 1.527506 1.489672 1.449003 1.394110 1.611759 1.639641 1.519585 1.652623 1.360380 1.379586 1.687715 1.489411 1.507831 1.524346 1.328607 1.596904 1.400588 1.244102 1.502164 1.405663 1.234058 1.383526 1.187044 1.230756 1.365350 1.350018 1.284378 1.317831 1.163435 1.403785 1.431720 1.377026 1.300753 1.100864 1.252301 1.125483 1.131702 1.337216 1.125208 1.318203 1.440409 1.332012 1.433380 1.474595 1.270539 1.251733 1.425941 1.158993 1.329564 1.308580 1.200613 2.167122 1.451186 2.434196 1.177748 1.446656 1.476740 1.432391 1.915346 1.933649 1.888283 1.664287 1.760962 1.344643 1.062734 1.155132 1.147337 1.234898 1.328971 1.297621 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85933 0.94277 0.91993 0.98743 1.19204 1.24045 0.21483 0.40793 0.44492 1.13251 0.85919 0.97239 0.85630 1.28128 1.04544 1.05958 0.41938 0.29199 0.35042 1.15907 0.83119 0.81875 0.73852 0.96000 1.06106 1.11925 0.11501 0.28814 0.38099 1.17450 0.81392 0.74496 0.58716 0.66140 0.90705 0.95750 -0.03350 0.03438 0.10668 1.17430 0.81412 0.72444 0.64269 0.88352 0.89658 0.88244 0.12223 0.16260 0.12956 1.17435 0.81419 0.72436 0.54712 0.86652 0.87994 0.85481 0.09904 0.06511 0.00328 1.17428 0.81417 0.72464 0.63164 0.90165 0.86758 0.89817 0.17148 0.08022 0.15204 1.17429 0.81428 0.72356 0.61119 0.90983 0.86583 0.87997 0.16062 0.06925 0.14207 1.17426 0.81434 0.72443 0.69988 0.91831 0.90363 0.88093 0.22704 0.21697 0.15666 1.17427 0.81430 0.72498 0.70063 0.91755 0.89481 0.88648 0.23110 0.19418 0.17837 1.17426 0.81436 0.72448 0.68801 0.89881 0.88399 0.91754 0.19726 0.16803 0.23092 1.17449 0.81427 0.79874 0.14633 0.83844 0.82698 0.80614 0.12026 0.10600 0.12957 1.17436 0.81396 0.76213 0.31930 0.82113 0.89403 0.85924 -0.09615 0.01720 0.09232 1.17430 0.81380 0.74651 0.49929 0.90627 0.86861 0.84180 -0.12886 0.02689 0.09670 1.17436 0.81383 0.75637 0.44477 0.90914 0.86734 0.82798 -0.31015 0.00381 0.07872 1.17432 0.81408 0.74858 0.56530 0.95268 0.85992 0.82165 0.10965 0.15413 0.18662 1.17435 0.81403 0.74946 0.53404 0.93105 0.86048 0.82797 0.15267 0.12133 0.17374 1.17435 0.81404 0.75006 0.55340 0.93946 0.85778 0.82476 0.20666 0.15483 0.19603 1.17440 0.81410 0.75343 0.54131 0.91498 0.87084 0.82155 -0.04648 0.18067 0.20834 1.17439 0.81400 0.75354 0.55523 0.92742 0.86262 0.82087 0.14361 0.17025 0.20356 1.17441 0.81412 0.75323 0.53827 0.90988 0.86961 0.82585 -0.00982 0.18851 0.21000 1.17441 0.81415 0.75422 0.52824 0.92478 0.86267 0.82050 0.09388 0.11137 0.15947 0.51324 0.24805 0.51140 0.26473 0.51233 0.28468 0.51805 0.27903 0.51224 0.28805 0.51136 0.28458 0.51300 0.26646 0.51377 0.29114 0.50901 0.26883 0.51093 0.27910 0.51328 0.27244 0.51115 0.27482 0.50986 0.27834 0.51151 0.27467 0.51089 0.27829 0.51094 0.28157 0.51115 0.26951 0.49247 0.17647 0.50653 0.19261 0.52105 0.28602 0.51571 0.24624 0.51594 0.25692 0.51585 0.24502 0.51615 0.25538 0.51588 0.25411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O 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 H H H H H H H H H H -0.341988 -0.268492 -0.471976 0.045955 -0.432485 -0.028734 -0.415857 -0.350884 -0.716441 -0.716655 -0.697649 0.238781 0.342474 0.154680 0.433838 -0.386943 -0.339117 -0.471393 -0.233140 -0.425482 -0.274064 -0.243688 0.238706 0.223868 0.202994 0.202924 0.199712 0.204059 0.220544 0.195081 0.222164 0.209964 0.214285 0.214023 0.211801 0.213818 0.210821 0.207487 0.219344 0.331067 0.300860 0.192935 0.238051 0.227145 0.239128 0.228466 0.230013 0.00000 -2.16229975e-01 6.60292711e-01 -5.94689565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5496 1.6783 -1.5115 2.3245 -113.4933 -131.0768 -134.0786 0.4178 1.7190 -4.5518 12.7229 -4.8606 -7.8623 0.4178 1.7190 -4.5518 122.9699 -0.1070 21.8218 39.1213 -1.5453 6.6062 23.2050 2.8649 1.2720 -31.7635 -10484.8564 -2436.3238 -1127.0778 -249.8415 -280.6029 -327.3627 -84.8572 -309.5697 -57.3087 -2268.4258 -2107.1058 -556.1409 -123.4764 -117.5854 -134.1623 0 -943.011624 2.717E-9 1.027E-5 9.4591612,-3.6137082,-5.845453,0.3106202,1.2780339,-3.3841366 C01 [X(C19H25N1O2)] -0.21623 0.6602927 -0.5946896 @ 0.000005145 0.000034553 0.000025044 -0.000008143 -0.000018393 0.000020107 -0.000029749 -0.000024999 -0.000011682 -0.000046661 -0.000011479 0.000013062 -0.000000891 -0.000007086 -0.000013131 0.000016647 -0.000001327 -0.000014195 0.000024701 -0.000017301 -0.000003125 -0.000013480 -0.000011864 -0.000010571 -0.000010005 -0.000009148 0.000021938 -0.000003853 -0.000008572 -0.000010925 -0.000005487 0.000005762 -0.000003770 0.000034194 0.000026172 -0.000020413 0.000011668 0.000006269 0.000017371 0.000002608 0.000010630 0.000005277 0.000001103 0.000005210 0.000001529 0.000003037 0.000001276 -0.000001648 0.000002983 -0.000004547 -0.000003686 -0.000007373 0.000003090 0.000006301 0.000006109 0.000009163 -0.000001080 -0.000002563 0.000006329 -0.000002186 0.000000709 0.000003741 0.000001417 -0.000004617 0.000003435 0.000004742 0.000008598 0.000006875 -0.000004891 0.000001510 -0.000000725 -0.000006159 0.000002258 -0.000003990 0.000002954 -0.000001097 -0.000007988 -0.000002580 -0.000006347 0.000000998 -0.000000839 -0.000003828 -0.000002326 -0.000002607 0.000003661 -0.000002330 0.000002052 0.000004106 0.000002585 -0.000001644 -0.000000236 -0.000001806 -0.000001273 0.000008462 -0.000000427 0.000000581 0.000003664 -0.000003277 -0.000008468 0.000009033 -0.000003518 0.000005092 0.000001499 -0.000001112 0.000002193 0.000002319 -0.000005471 0.000006749 -0.000001798 -0.000005166 -0.000001535 0.000002289 -0.000005562 -0.000005126 -0.000007534 -0.000000425 -0.000009598 0.000004265 -0.000005921 -0.000014310 -0.000001371 0.000004059 -0.000001690 0.000001317 0.000010436 0.000008134 -0.000001732 0.000005548 0.000002456 0.000002314 0.000007841 0.000005342 -0.000001808 0.000008751 0.000003499 -0.000003821 0.000000876 0.000000533 -0.000001805 0.000001160 0.000000761 274.2087999999998 AuxInfo=1/0/N:11,9,10,8,22,21,19,7,20,18,17,16,5,6,15,4,14,13,12,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s7;s6;s6;s8;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000298047 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:11,9,10,8,22,21,19,7,20,18,17,16,5,6,15,4,14,13,12,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s7;s6;s6;s8;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12092.inp" -scrdir="/scratch/" chk=000298047-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 000298047 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 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000040 0.100840 0.025206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.5754362879 270 628 270 81 81 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,9,10,8,22,21,19,7,20,18,17,16,5,6,15,4,14,13,12,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s7;s6;s6;s8;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361119 0.000000 2.251419 2.377263 0.000000 1.506896 2.809409 3.652374 0.000000 2.459076 3.372165 4.297152 1.541804 0.000000 3.893127 4.493024 5.787606 2.617436 1.554239 0.000000 2.423417 4.183569 4.628940 1.534440 2.595422 3.231038 0.000000 2.983661 4.533935 4.811754 2.580643 3.975055 4.629878 1.545254 0.000000 4.464855 4.385830 6.199458 3.117444 2.576435 1.548593 3.845789 4.920717 0.000000 4.982151 5.445915 6.627695 3.948052 2.531063 1.547717 4.617681 6.089911 2.543535 0.000000 4.382563 6.075750 6.173419 3.949738 5.162557 5.602719 2.567902 1.543336 5.971152 7.007445 0.000000 1.406078 1.257107 1.388598 2.474207 3.192166 4.583941 3.674237 4.017891 4.854660 5.552446 5.504048 0.000000 3.639867 3.040090 1.419106 4.965035 5.518915 6.965921 6.010775 6.095003 7.246040 7.703904 7.456151 2.525631 0.000000 4.661890 4.467093 2.457890 6.102887 6.632792 8.140493 6.987894 7.005733 8.563761 8.807721 8.229434 3.790720 1.451755 0.000000 6.022332 5.463215 3.776038 7.416928 7.904846 9.375300 8.368622 8.338613 9.696198 9.981858 9.576675 5.010692 2.491597 1.450566 0.000000 4.375002 2.938748 2.468181 5.454579 5.945170 7.241142 6.663477 6.741812 7.254212 7.949691 8.190103 3.021543 1.404429 2.477903 2.849548 0.000000 4.760149 5.237807 2.909009 6.262576 6.798126 8.349999 6.906394 6.920602 8.985944 9.005352 7.964151 4.284867 2.545353 1.435865 2.475031 3.812822 0.000000 6.478092 5.380429 4.273027 7.732824 8.187599 9.557549 8.831842 8.806018 9.672892 10.149780 10.144686 5.259357 2.854157 2.496558 1.433062 2.456431 3.790456 0.000000 5.785273 4.301318 3.765860 6.878298 7.322714 8.593616 8.081345 8.100638 8.555021 9.221494 9.523245 4.444830 2.453322 2.855291 2.449205 1.425246 4.289947 1.394589 0.000000 7.137982 6.828805 4.946070 8.589310 9.066111 10.572771 9.431896 9.364019 10.995982 11.136058 10.493670 6.264172 3.802726 2.488299 1.434704 4.284225 2.825601 2.494536 3.764151 0.000000 6.099825 6.624667 4.306452 7.601063 8.105088 9.659071 8.154715 8.120039 10.353293 10.254164 9.044467 5.681837 3.818327 2.471352 2.848378 4.948654 1.397604 4.281431 5.124916 2.441779 0.000000 7.180244 7.324343 5.164747 8.677481 9.161866 10.706425 9.349215 9.278706 11.294615 11.265617 10.268670 6.548748 4.318943 2.868015 2.466912 5.144296 2.452077 3.774720 4.916023 1.395146 1.428945 0.000000 2.109075 2.405183 3.874508 1.106264 2.187695 2.895636 2.191439 2.787892 2.802799 4.300883 4.237010 2.538429 5.028294 6.305455 7.515202 5.256762 6.676782 7.644801 6.649823 8.778782 8.053723 9.019048 0.000000 2.637782 2.834211 3.946208 2.159439 1.108141 2.172892 3.518360 4.738262 2.828976 2.740219 6.057402 2.869625 4.983660 6.153722 7.320360 5.249612 6.494815 7.481828 6.567074 8.529688 7.814704 8.751318 2.496870 0.000000 2.673154 4.079233 4.437046 2.164080 1.108684 2.186379 2.816292 4.269336 3.525846 2.734621 5.287690 3.602803 5.700897 6.629534 7.953832 6.333615 6.582938 8.403392 7.690230 8.996907 7.802874 8.941557 3.088252 1.784828 0.000000 4.239231 5.232451 6.337730 2.878137 2.179769 1.110134 2.919948 4.321414 2.170305 2.161143 5.024621 5.172954 7.614065 8.728565 10.032050 8.008105 8.801493 10.311879 9.397055 11.182002 10.079827 11.212324 3.280330 3.084478 2.506970 0.000000 3.387100 4.855054 5.620779 2.152016 2.794603 2.847336 1.108307 2.177620 3.373060 4.256882 2.794740 4.549472 6.982694 8.022458 9.386178 7.530942 7.982917 9.781060 8.952688 10.483995 9.239477 10.429348 2.572941 3.816209 3.107357 2.250766 0.000000 2.632360 4.766094 4.744487 2.165598 2.838636 3.602125 1.108756 2.187681 4.556134 4.756390 2.807318 4.026546 6.162761 6.966873 8.396782 6.998806 6.675466 9.015646 8.401375 9.345989 7.834366 9.113245 3.094815 3.796812 2.606797 3.200879 1.778464 0.000000 2.617382 4.241713 4.065153 2.814791 4.272492 5.223403 2.173809 1.106292 5.578618 6.617589 2.183885 3.531811 5.295896 6.090345 7.415837 6.053001 5.952640 7.961174 7.366544 8.382999 7.116746 8.264391 3.078958 4.876086 4.477119 5.066341 3.087359 2.536400 0.000000 3.376550 4.343236 5.061221 2.805778 4.240732 4.731826 2.178061 1.109217 4.661976 6.263629 2.181826 4.119338 6.231712 7.274547 8.520282 6.662318 7.388928 8.819325 7.990688 9.635484 8.638937 9.696122 2.558301 4.888232 4.782053 4.524145 2.527286 3.098635 1.774826 0.000000 4.504260 3.890854 5.899492 3.397326 2.800002 2.197263 4.459910 5.466050 1.106593 2.852756 6.681214 4.573930 6.783455 8.144698 9.170847 6.621815 8.715485 9.020625 7.846787 10.509478 10.089528 10.922870 2.937905 2.602908 3.815975 3.096494 4.205319 5.173807 5.963391 5.144771 0.000000 5.545060 5.452212 7.302027 4.157488 3.534704 2.197480 4.692102 5.749849 1.105824 2.739894 6.638532 5.959117 8.334254 9.656065 10.773001 8.296968 10.077969 10.713610 9.568040 12.078048 11.440108 12.383757 3.855222 3.806065 4.362346 2.547139 4.026252 5.365068 6.507858 5.456063 1.789607 0.000000 4.252534 4.205536 6.050893 2.854971 2.897648 2.217993 3.387262 4.189032 1.105508 3.519754 5.224079 4.674572 7.122590 8.457896 9.604318 7.135725 8.882321 9.584188 8.456784 10.913577 10.262118 11.212017 2.295179 3.288163 3.895208 2.509006 2.898234 4.288274 4.911783 3.762009 1.785372 1.783614 0.000000 5.962339 6.357082 7.677678 4.798841 3.506187 2.202345 5.305187 6.736527 2.793296 1.105799 7.529061 6.549377 8.752944 9.887651 11.051875 8.939318 10.100317 11.175403 10.201206 12.224021 11.354406 12.367977 5.044552 3.770516 3.747632 2.505999 4.745009 5.493794 7.382901 6.839589 3.226827 2.530377 3.785850 0.000000 5.106580 5.155005 6.440285 4.255990 2.804030 2.196292 5.216748 6.632691 2.802758 1.106967 7.707557 5.405010 7.362612 8.487906 9.558771 7.471159 8.816891 9.618455 8.659467 10.738604 10.065178 10.971740 4.485649 2.552131 3.119754 3.090808 5.005183 5.413066 7.045651 6.732611 2.663969 3.073455 3.849304 1.787878 0.000000 5.077028 5.891703 6.696412 4.224887 2.764464 2.206952 4.746438 6.282837 3.517128 1.106227 7.101400 5.779074 7.809525 8.778057 9.991811 8.218281 8.818001 10.295551 9.488308 11.050259 9.990266 11.058610 4.815812 3.069717 2.502519 2.523179 4.478247 4.623434 6.742872 6.638774 3.861536 3.771377 4.387677 1.789302 1.788600 0.000000 4.534281 6.520542 6.284675 4.274110 5.335700 5.872239 2.835167 2.198283 6.493833 7.150216 1.106519 5.774357 7.600407 8.228861 9.616998 8.487297 7.779531 10.322369 9.816268 10.429225 8.767843 10.064850 4.800811 6.268740 5.227773 5.239830 3.160553 2.621927 2.549743 3.108704 7.219529 7.172036 5.885280 7.712938 7.892217 7.071594 0.000000 5.011970 6.585740 6.973325 4.265562 5.306652 5.432889 2.836033 2.200065 5.717086 6.817623 1.106667 6.151974 8.282775 9.144691 10.496814 8.933712 8.932579 11.001146 10.294921 11.465866 10.049791 11.276837 4.480550 6.274912 5.489162 4.710118 2.609258 3.169585 3.110474 2.549128 6.552001 6.223500 4.957101 7.186936 7.608181 6.967456 1.786052 0.000000 5.044934 6.563678 6.583536 4.773479 6.102448 6.586709 3.531507 2.200958 6.818435 8.031460 1.105253 6.016673 7.762864 8.475464 9.758360 8.468614 8.218783 10.315535 9.733740 10.633342 9.239566 10.412396 4.914808 6.924825 6.281159 6.056648 3.810185 3.823480 2.531897 2.528359 7.471897 7.488818 5.978219 8.553308 8.688177 8.166930 1.786420 1.786996 0.000000 2.254479 3.211908 1.020174 3.759080 4.421169 5.958368 4.468480 4.641045 6.573259 6.789291 5.852072 2.026466 2.102374 2.605407 4.046799 3.369895 2.506308 4.826697 4.554325 4.997940 3.854840 4.934271 4.217848 4.261842 4.334204 6.372463 5.524174 4.365859 3.814172 5.099703 6.415824 7.667148 6.424281 7.853034 6.723919 6.711096 5.796620 6.716861 6.277193 0.000000 4.113991 2.198319 2.700305 4.942369 5.412491 6.572705 6.240970 6.371572 6.411689 7.320228 7.875705 2.709214 2.159786 3.464235 3.941045 1.091507 4.699740 3.441984 2.190970 5.375728 5.923635 6.211592 4.574672 4.682167 5.966608 7.382800 7.004517 6.716498 5.828570 6.159845 5.723464 7.422699 6.279671 8.251277 6.821630 7.715026 8.282016 8.518629 8.191442 3.710824 0.000000 4.040787 4.981488 2.613996 5.528881 6.084232 7.634137 6.032643 6.096012 8.378418 8.325574 7.068720 3.867414 2.821177 2.212729 3.483889 4.214528 1.096837 4.700469 4.974535 3.921457 2.136902 3.428726 6.069342 5.925396 5.778929 7.991023 7.112156 5.705600 5.152631 6.676360 8.224525 9.459692 8.266838 9.411014 8.249676 8.081310 6.807561 8.029151 7.385313 1.873346 4.924938 0.000000 7.571100 6.391855 5.368739 8.810569 9.242418 10.589448 9.920079 9.868175 10.662254 11.141689 11.198310 6.337614 3.949911 3.483902 2.186293 3.453733 4.659409 1.095757 2.171563 2.715548 4.906933 4.106682 8.689881 8.501700 9.465150 11.368708 10.863440 10.111048 9.014842 9.852044 9.965128 11.685100 10.582881 12.156584 10.563096 11.297280 11.384052 12.061291 11.333313 5.904824 4.352578 5.642228 0.000000 6.487309 4.698962 4.638718 7.430889 7.832098 8.984243 8.697354 8.717713 8.779017 9.583449 10.173679 5.096718 3.433407 3.950473 3.446175 2.173789 5.385293 2.164021 1.095357 4.655037 6.195335 5.892719 7.069045 7.014190 8.306768 9.842809 9.495922 9.114059 8.058392 8.489222 7.982204 9.736050 8.686384 10.506033 8.949160 9.947929 10.552705 10.886362 10.370600 5.505477 2.502995 6.053707 2.509056 0.000000 8.134092 7.634061 5.909254 9.560224 10.017979 11.501526 10.449839 10.361419 11.859547 12.034910 11.510112 7.180892 4.669499 3.473887 2.180298 4.904697 3.922131 2.703526 4.092243 1.096569 3.441628 2.166865 9.688496 9.424175 9.988089 12.152577 11.491260 10.401787 9.383106 10.578156 11.312655 12.930955 11.784065 13.114198 11.578680 11.979676 11.478656 12.480064 11.618278 6.041604 5.978396 5.018015 2.461402 4.798401 0.000000 6.475847 7.324461 4.954185 7.950993 8.443859 9.987911 8.338404 8.303368 10.800322 10.566166 9.077218 6.277179 4.705181 3.460775 3.943708 5.926501 2.162940 5.376756 6.195755 3.431213 1.095338 2.190098 8.512874 8.265129 8.021180 10.313276 9.418810 7.889944 7.304987 8.933801 10.629464 11.873123 10.711316 11.658185 10.464161 10.206173 8.675943 10.093516 9.272959 4.315812 6.852542 2.447826 5.984214 7.273533 4.344389 0.000000 8.198432 8.416596 6.234122 9.699938 10.171092 11.719309 10.313281 10.220370 12.351085 12.247511 11.137450 7.621091 5.414169 3.963191 3.460950 6.212726 3.439567 4.659747 5.889549 2.167168 2.190558 1.095229 10.074785 9.780241 9.896359 12.200453 11.399327 10.021848 9.189953 10.674890 11.993186 13.438023 12.274662 13.352344 11.962809 11.991541 10.876622 12.164528 11.250920 5.944798 7.287577 4.319745 4.805996 6.815633 2.505090 2.517864 0.000000 C19H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,9,10,8,22,21,19,7,20,18,17,16,5,6,15,4,14,13,12,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s7;s6;s6;s8;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4538569 0.1140326 0.1032693 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= 16653 NPrTT= 83973 LenC2= 13703 LenP2D= 41941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.05D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.506623780610 -942.478347250483 0.028276530127 -942.808478453055 -0.330131202572 -942.775894472597 0.032583980458 -942.971203204270 -0.195308731673 -943.009873557361 -0.038670353092 -943.011226219880 -0.001352662519 -943.011522012992 -0.000295793112 -943.011534510197 -0.000012497205 -943.011538557040 -0.000004046843 -943.011542021802 -0.000003464762 -943.011542326928 -0.000000305126 -943.011542235202 0.000000091726 -943.011542375860 -0.000000140658 -943.011542384601 -0.000000008741 -943.011542385371 -0.000000000770 -943.011542385423 -0.000000000053 -943.011542385426 -0.000000000002 -943.011542385 18 9.381282485106e+02 -5.607086592268e+03 2.019371365084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214324. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.88D+02 1.55D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.61D+02 2.43D+00. 141 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 5.69D-01 7.01D-02. 141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.71D-04 1.65D-03. 76 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.44D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.78D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.41D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 649 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.186 -6.749 210.134 -10.888 44.666 173.719 511.892 -11.999 395.512 -30.567 148.859 323.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4486.100S 2018-04-21T01:38:27.000+02:00 -18.79656 -18.75085 -14.04629 -10.04930 -9.95838 -9.95443 -9.92512 -9.91979 -9.91629 -9.91259 -9.91025 -9.90947 -9.90541 -9.90495 -9.90111 -9.89810 -9.89584 -9.89154 -9.89077 -9.88223 -9.88087 -9.87966 -1.00686 -0.92656 -0.87424 -0.79350 -0.74867 -0.74122 -0.71507 -0.70403 -0.67508 -0.67243 -0.65408 -0.61296 -0.60994 -0.59601 -0.56796 -0.56367 -0.54340 -0.52400 -0.51696 -0.50299 -0.49248 -0.47858 -0.45844 -0.44126 -0.42828 -0.42169 -0.41194 -0.40586 -0.39692 -0.39119 -0.38932 -0.38345 -0.38186 -0.37445 -0.37185 -0.35499 -0.35392 -0.34810 -0.34454 -0.33670 -0.33443 -0.33304 -0.31884 -0.31309 -0.30378 -0.30242 -0.30002 -0.29495 -0.29355 -0.28594 -0.28339 -0.27948 -0.27697 -0.27367 -0.24399 -0.23445 -0.22897 -0.22422 -0.18259 -0.07236 -0.04335 -0.02547 0.01328 0.04486 0.05135 0.05957 0.07908 0.08727 0.09457 0.10564 0.10674 0.11117 0.11521 0.11993 0.12442 0.12908 0.13103 0.13301 0.13631 0.14286 0.14814 0.14985 0.15691 0.15805 0.15992 0.16318 0.17314 0.17792 0.17834 0.18495 0.18874 0.19375 0.19874 0.20014 0.20723 0.21132 0.21999 0.22143 0.22504 0.23091 0.23168 0.24236 0.24297 0.24320 0.25171 0.25331 0.25897 0.27028 0.27362 0.27562 0.27967 0.28462 0.28772 0.29363 0.29903 0.30643 0.31306 0.32199 0.32574 0.32630 0.33693 0.33863 0.34577 0.34628 0.35024 0.35334 0.35621 0.36145 0.36822 0.37200 0.37623 0.38086 0.38287 0.38883 0.39538 0.39638 0.40052 0.40746 0.41353 0.41986 0.42252 0.42666 0.43551 0.44060 0.45048 0.45379 0.45708 0.47790 0.48242 0.48865 0.49240 0.50355 0.51156 0.52192 0.53459 0.55334 0.56666 0.56957 0.58127 0.58861 0.60465 0.61371 0.62341 0.63878 0.64272 0.65873 0.67050 0.68369 0.69669 0.71091 0.74394 0.75409 0.77458 0.79632 0.80022 0.83111 0.84526 0.86573 0.88033 0.88115 0.89497 0.91143 0.93388 0.93872 0.94828 0.95934 0.96312 0.97101 0.98578 0.99513 1.00330 1.01083 1.02442 1.03475 1.05291 1.05988 1.06192 1.06957 1.07848 1.09072 1.09510 1.10757 1.11966 1.13853 1.14160 1.16529 1.18114 1.18336 1.20235 1.20784 1.21363 1.22963 1.25051 1.26295 1.28169 1.30449 1.31225 1.32352 1.35407 1.40797 1.44192 1.46025 1.48848 1.49622 1.72605 1.78167 22.26822 22.39295 22.47376 22.47718 22.53770 22.56721 22.57362 22.59504 22.62003 22.63783 22.65039 22.65864 22.66026 22.67832 22.68774 22.69036 22.71746 22.76457 22.78969 31.49810 41.54026 41.55396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O 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 H H H H H H H H H H -0.341996 -0.268487 -0.471864 0.046073 -0.432149 -0.028764 -0.415640 -0.351032 -0.716465 -0.716649 -0.697573 0.238579 0.342547 0.154693 0.433709 -0.386913 -0.339084 -0.471394 -0.233132 -0.425433 -0.274019 -0.243708 0.238616 0.223786 0.202899 0.202917 0.199639 0.203987 0.220559 0.195072 0.222158 0.209968 0.214280 0.214019 0.211793 0.213805 0.210795 0.207461 0.219346 0.331062 0.300832 0.192931 0.238052 0.227132 0.239120 0.228450 0.230025 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 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.341996 -0.268487 -0.140803 0.284689 -0.005464 0.174154 -0.012014 0.064599 -0.070059 -0.077032 -0.059972 0.238579 0.342547 0.154693 0.433709 -0.086081 -0.146153 -0.233342 -0.006000 -0.186313 -0.045569 -0.013683 0.00000 1.99532477e-01 6.69835489e-01 5.89892259e-01 3.11185885e+02 -6.74875429e+00 2.10133953e+02 -1.08882138e+01 4.46660319e+01 1.73718919e+02 -20.4071 -6.2711 0.0004 0.0006 0.0008 1.7618 9.4436 16.6856 23.6558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6753 15.6106 22.4853 39.2152 55.6509 60.8910 70.6591 73.9878 90.4853 133.4031 145.6495 173.2474 177.6581 198.4701 212.5404 220.6255 230.4310 235.0648 268.8468 281.8074 302.5494 305.0824 370.4564 400.5181 417.7267 421.2264 452.1584 462.7440 471.4235 505.7229 511.3151 523.0355 558.1364 617.2857 627.1364 646.3803 687.5967 701.1506 720.9484 739.5616 758.3726 782.6082 782.9122 807.2993 813.5989 825.7436 844.4092 863.9834 869.3421 904.8387 911.2635 915.9458 923.1873 949.8380 951.3210 958.8838 959.6870 984.9336 991.9233 996.1515 1032.8517 1054.4267 1059.6626 1065.7646 1081.6451 1094.2317 1131.8695 1140.8188 1152.0627 1160.1852 1173.5717 1178.1335 1182.4555 1195.1782 1220.4253 1236.1318 1244.8072 1272.0365 1280.3414 1282.8377 1289.1829 1291.8125 1320.9924 1328.0246 1342.0833 1352.8449 1363.3799 1368.2285 1377.7171 1393.0112 1395.5848 1409.3061 1420.3131 1444.0917 1452.1470 1454.6701 1454.9710 1467.8339 1470.6189 1474.1022 1477.8664 1481.5545 1486.1457 1489.3094 1493.4744 1540.6048 1592.0682 1598.7640 1635.0238 1658.3131 2964.1858 2967.7736 2971.1141 2972.5385 2973.5259 2975.6105 2980.1384 3014.7889 3024.9834 3039.2742 3047.0132 3062.5955 3067.0584 3070.3049 3071.1054 3072.8184 3073.6767 3111.6174 3124.4824 3129.5151 3142.8566 3153.7523 3163.6247 3189.3544 3565.5437 3.1637 4.3276 3.2164 3.8767 5.8328 2.4892 4.4961 1.9630 3.7619 4.0462 2.2766 3.5707 4.0612 1.6902 1.6920 1.8192 1.2370 1.5971 3.9158 5.2097 3.5393 3.1109 2.7440 2.1456 3.0291 4.1710 3.1180 3.0795 3.3740 3.6226 5.6493 5.1477 2.3829 5.7216 1.5919 3.3404 5.7205 6.1101 1.7932 1.2917 1.8674 5.1222 2.0882 1.4253 2.5379 2.3732 1.7184 3.5089 1.8725 1.7428 1.6507 1.3943 1.3558 1.7925 1.4098 1.9191 3.1679 1.3322 1.3583 2.4376 2.9112 1.6158 2.6228 1.9672 2.4190 2.3066 2.1947 2.4115 1.6334 1.9621 2.0999 1.8491 1.1310 1.2858 1.4625 1.8942 1.3047 1.6253 1.2413 1.2653 2.2090 1.1646 1.3012 1.4361 1.3423 1.4538 1.7019 2.1852 1.2134 1.2181 1.2114 2.8299 5.5845 2.5350 1.0813 1.9998 1.1669 1.0492 1.0542 1.0566 1.0421 1.0567 1.0778 1.0714 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