Gaussian 09 GINC-KIMIK2027 CBGUSER 000259348 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:15,16,8,9,5,6,17,18,14,11,12,13,3,4,7,10,2,1/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36NN1C3C3CCC3CCC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s7;s7;s10;s12;s11s13;s11;s12;s13;s2s17;s5;s5;s6;s6;s8;s8;s9;s9;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1711.inp" -scrdir="/scratch/" chk=000259348.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 000259348 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 14 14 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 14.0030740 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 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 2 2 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 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 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 4 10 27 18 4 5 7 6 8 19 20 9 21 22 10 11 9 23 24 25 26 12 14 15 13 16 14 17 28 29 30 31 32 33 34 18 35 36 1.4113 1.4055 0.9995 1.1557 1.3906 1.4864 1.4407 1.4867 1.5419 1.1102 1.1085 1.5421 1.1109 1.1076 1.4364 1.4159 1.5372 1.1052 1.1076 1.1052 1.1078 1.4197 1.3866 1.4928 1.3904 1.4924 1.4223 1.5127 1.0879 1.0995 1.0973 1.1002 1.0986 1.0967 1.1019 1.4538 1.1181 1.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 4 4 5 1 1 3 3 3 3 8 8 19 4 4 4 9 9 21 3 3 10 5 5 5 9 9 23 6 6 6 8 8 25 1 1 7 7 7 14 10 10 13 12 12 14 11 11 13 11 11 11 29 29 30 12 12 12 32 32 33 13 13 13 18 18 35 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 27 27 5 7 7 3 6 6 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 9 23 24 23 24 24 8 25 26 25 26 26 7 12 12 14 15 15 13 16 16 14 17 17 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 108.083 126.1666 125.7225 122.4063 107.7128 129.8751 109.4209 124.4026 126.1726 110.912 109.3506 110.5597 110.0727 109.6262 106.2117 109.2277 109.7545 111.5831 109.9753 109.988 106.2755 106.8249 134.4455 118.7285 112.1891 109.6758 109.2506 109.8157 109.4539 106.2792 111.796 109.6542 109.3376 110.013 109.4598 106.4323 107.9584 129.1385 122.903 118.3138 120.6455 121.0404 116.3071 120.01 123.673 121.5359 121.1047 117.3563 122.2064 119.4679 118.3248 111.0644 112.8171 110.8364 107.2738 107.419 107.1733 112.594 112.4683 110.5637 106.2461 106.7388 107.9118 111.7778 109.7652 110.7525 109.9683 109.3671 104.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 2 2 18 18 17 17 16 16 -1 -2 179.9697 estimate D2E/DX2|estimate D2E/DX2 179.7035 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 10 10 27 27 4 4 27 27 5 5 7 7 4 4 4 7 7 7 4 4 5 5 1 1 1 3 3 3 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 5 5 5 23 23 23 24 24 24 1 1 7 7 7 7 15 15 7 7 7 14 14 14 10 10 16 16 10 10 10 13 13 13 12 12 17 17 12 12 12 14 14 14 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 4 4 4 4 10 10 10 10 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 3 6 3 6 7 12 7 12 1 6 1 6 8 19 20 8 19 20 10 11 10 11 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 1 12 1 12 14 15 14 15 6 25 26 6 25 26 6 25 26 13 16 13 16 13 28 13 28 29 30 31 29 30 31 14 17 14 17 32 33 34 32 33 34 11 28 11 28 18 35 36 18 35 36 -0.0509 179.2642 -178.212 1.1031 0.0911 179.9824 178.2625 -1.8461 -179.2137 1.4863 -0.0098 -179.3098 -15.2797 106.2945 -137.1058 165.7084 -72.7174 43.8822 0.065 179.6631 179.1893 -1.2126 164.6469 -74.711 42.8246 -16.1533 104.4889 -137.9756 44.3591 166.6795 -77.2035 -76.7906 45.5298 161.6469 166.7297 -70.9499 45.1671 44.6546 166.9447 -76.7166 -75.8525 46.4376 162.7763 167.4346 -70.2753 46.0634 -0.0961 -179.9957 -179.7689 0.3314 -179.2778 0.5533 0.2836 -179.8854 -61.6773 176.2382 59.6233 176.0817 53.9973 -62.6177 59.7687 -62.3158 -178.9307 179.3219 0.4251 -0.8012 -179.698 -0.4068 179.2298 179.7628 -0.6006 56.4946 176.9757 -62.8347 -123.679 -3.1979 116.9917 0.6765 -179.9823 179.5286 -1.1302 -154.5119 -34.5111 86.1939 26.6765 146.6773 -92.6178 -0.0925 -179.7331 -179.4573 0.9021 67.5804 -54.7181 -170.1931 -113.0519 124.6496 9.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9479 LenP2D= 31129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.44D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00523 0.00553 0.00588 0.00875 0.01277 0.01283 0.01460 0.01507 0.01563 0.01575 0.01700 0.01719 0.01751 0.01973 0.02074 0.02146 0.02292 0.02926 0.03184 0.04179 0.04409 0.04837 0.05276 0.05884 0.05970 0.06207 0.07038 0.07128 0.07179 0.07186 0.07232 0.07446 0.07616 0.08033 0.08154 0.08663 0.08954 0.09098 0.09207 0.11198 0.12168 0.15487 0.15914 0.15996 0.16000 0.16000 0.16005 0.16041 0.16069 0.16158 0.16368 0.18415 0.19560 0.22587 0.23533 0.23809 0.24396 0.24461 0.24877 0.24999 0.25006 0.25141 0.27366 0.27583 0.27686 0.27888 0.31211 0.31725 0.31933 0.32507 0.32610 0.32773 0.32844 0.32864 0.32911 0.32940 0.33096 0.33119 0.33201 0.33248 0.33540 0.33623 0.33767 0.33964 0.34011 0.34054 0.34723 0.35195 0.35424 0.36202 0.37515 0.40634 0.40956 0.41765 0.42560 0.42972 0.45067 0.46981 0.47196 0.48218 1.21704 RFO step: Lambda=-5.26392777D-08. 1 2 0.00078516 0.00000051 0.00000039 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.65479 2.64681 1.92251 2.25551 2.63808 2.86416 2.75158 2.84315 2.93459 2.09877 2.09059 2.93425 2.09873 2.09567 2.72459 2.69723 2.92702 2.09134 2.09531 2.09050 2.09373 2.67700 2.66452 2.86895 2.67783 2.87011 2.69808 2.89673 2.07417 2.08921 2.08560 2.09183 2.08426 2.09154 2.09283 2.79468 2.09488 2.08852 1.90891 2.18364 2.19051 2.12263 1.86910 2.29139 1.90705 2.16626 2.20988 1.93209 1.92474 1.93703 1.90630 1.91025 1.85157 1.90521 1.92857 1.93977 1.91142 1.92015 1.85832 1.86819 2.34517 2.06982 1.95386 1.91340 1.90727 1.91880 1.90057 1.86785 1.94211 1.91250 1.90708 1.92420 1.90468 1.87184 1.87152 2.23991 2.17175 2.04583 2.13381 2.10351 2.01912 2.10419 2.15971 2.10803 2.11304 2.06210 2.15179 2.06662 2.06478 1.94980 1.93840 1.94496 1.88311 1.86761 1.87640 1.96023 1.94656 1.94574 1.86515 1.86016 1.88105 1.98367 1.94268 1.91417 1.87824 1.88378 1.85597 3.12834 3.14648 0.00399 -3.13906 -3.12166 0.01848 -0.00334 3.13371 3.12224 -0.02390 -3.13310 0.00999 -0.00295 3.14014 -0.26825 1.84339 -2.39313 2.88790 -1.28364 0.76301 0.00089 3.13970 3.12951 -0.01486 2.87180 -1.30834 0.75079 -0.27151 1.83153 -2.39251 0.79750 2.93172 -1.30944 -1.32503 0.80919 2.85122 2.93805 -1.21092 0.83111 0.78767 2.92022 -1.31675 -1.32586 0.80670 2.85290 2.92052 -1.23011 0.81610 0.00149 -3.13578 -3.13784 0.00807 -3.14086 -0.00852 -0.00230 3.13005 -1.10386 3.05356 1.00198 3.04819 0.92243 -1.12916 1.00696 -1.11880 3.11280 3.13828 0.01546 -0.00858 -3.13140 -0.00223 3.13613 -3.13475 0.00361 0.93363 3.03703 -1.15455 -2.21752 -0.11411 1.97750 0.00367 3.13904 3.12583 -0.02199 -2.71343 -0.62016 1.48345 0.44850 2.54177 -1.63780 0.00155 -3.13681 -3.13399 0.01083 1.15037 -0.97370 -3.02265 -1.99729 2.16182 0.11288 -0.00002 -0.00002 0.00000 0.00012 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 0.00011 -0.00024 -0.00029 0.00009 0.00004 0.00052 0.00020 0.00019 -0.00013 0.00000 0.00005 -0.00013 -0.00008 0.00002 0.00005 0.00002 0.00019 0.00022 0.00019 0.00044 0.00013 0.00029 -0.00003 0.00000 0.00000 -0.00001 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00012 -0.00006 -0.00006 -0.00010 -0.00007 -0.00007 -0.00011 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00005 0.00006 0.00001 -0.00059 -0.00028 -0.00033 -0.00002 0.00033 0.00021 -0.00002 -0.00014 0.00008 0.00007 0.00009 0.00007 0.00006 0.00008 0.00011 0.00010 0.00012 0.00038 0.00046 0.00001 0.00009 0.00008 -0.00003 0.00019 0.00009 -0.00030 -0.00033 -0.00033 -0.00043 -0.00045 -0.00045 0.00004 0.00000 -0.00004 -0.00008 -0.00071 -0.00065 -0.00069 -0.00062 -0.00057 -0.00060 -0.00009 0.00002 -0.00005 0.00005 0.00100 0.00100 0.00106 0.00096 0.00096 0.00103 -0.00004 -0.00007 0.00001 0.00014 0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00013 0.00010 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00011 -0.00016 -0.00003 -0.00014 -0.00005 0.00007 0.00012 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00009 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00006 -0.00003 -0.00005 0.00008 0.00003 0.00003 -0.00002 -0.00004 0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00005 -0.00001 0.00004 0.00002 0.00005 -0.00006 0.00001 0.00001 -0.00013 0.00012 -0.00005 -0.00011 0.00016 0.00007 -0.00001 -0.00006 -0.00003 0.00013 -0.00010 -0.00008 -0.00004 0.00000 0.00005 0.00005 0.00002 0.00002 0.00000 -0.00006 0.00003 -0.00001 0.00003 -0.00015 -0.00012 -0.00010 0.00006 0.00020 0.00013 -0.00010 0.00014 -0.00022 -0.00033 0.00010 -0.00001 0.00047 0.00015 0.00015 -0.00017 -0.00003 0.00008 -0.00012 -0.00001 -0.00004 0.00000 -0.00001 0.00008 0.00012 0.00011 0.00041 0.00006 0.00030 -0.00004 0.00007 0.00009 0.00009 -0.00006 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00006 -0.00007 -0.00006 0.00004 0.00003 0.00001 0.00007 0.00006 0.00005 0.00006 0.00005 0.00003 -0.00054 -0.00023 -0.00026 0.00005 0.00029 0.00018 -0.00008 -0.00020 -0.00005 -0.00004 -0.00008 -0.00003 -0.00001 -0.00005 -0.00007 -0.00005 -0.00010 0.00037 0.00052 0.00000 0.00015 0.00008 0.00003 0.00020 0.00014 -0.00107 -0.00108 -0.00109 -0.00119 -0.00120 -0.00121 0.00000 0.00000 -0.00017 -0.00017 -0.00110 -0.00104 -0.00105 -0.00092 -0.00087 -0.00088 -0.00004 0.00001 -0.00004 0.00002 0.00151 0.00162 0.00159 0.00150 0.00162 0.00159 2.65476 2.64674 1.92252 2.25565 2.63814 2.86416 2.75157 2.84315 2.93460 2.09875 2.09062 2.93424 2.09873 2.09568 2.72447 2.69733 2.92695 2.09135 2.09531 2.09051 2.09373 2.67711 2.66436 2.86892 2.67770 2.87007 2.69815 2.89684 2.07418 2.08919 2.08563 2.09185 2.08428 2.09157 2.09284 2.79459 2.09484 2.08851 1.90890 2.18362 2.19054 2.12267 1.86907 2.29137 1.90703 2.16630 2.20986 1.93203 1.92471 1.93698 1.90639 1.91028 1.85160 1.90518 1.92853 1.93981 1.91146 1.92012 1.85832 1.86819 2.34517 2.06981 1.95388 1.91337 1.90725 1.91879 1.90057 1.86789 1.94213 1.91248 1.90703 1.92419 1.90472 1.87186 1.87157 2.23984 2.17176 2.04584 2.13368 2.10363 2.01907 2.10408 2.15987 2.10810 2.11302 2.06204 2.15175 2.06675 2.06468 1.94972 1.93836 1.94496 1.88316 1.86767 1.87642 1.96024 1.94656 1.94568 1.86518 1.86015 1.88108 1.98351 1.94256 1.91408 1.87830 1.88398 1.85610 3.12824 3.14662 0.00377 -3.13939 -3.12156 0.01846 -0.00286 3.13386 3.12239 -0.02407 -3.13313 0.01008 -0.00308 3.14013 -0.26829 1.84339 -2.39314 2.88798 -1.28352 0.76313 0.00130 3.13977 3.12982 -0.01490 2.87187 -1.30826 0.75088 -0.27157 1.83149 -2.39256 0.79752 2.93173 -1.30941 -1.32498 0.80922 2.85126 2.93799 -1.21099 0.83105 0.78771 2.92025 -1.31674 -1.32578 0.80676 2.85295 2.92058 -1.23006 0.81613 0.00095 -3.13602 -3.13810 0.00812 -3.14057 -0.00834 -0.00238 3.12985 -1.10392 3.05352 1.00190 3.04816 0.92241 -1.12921 1.00689 -1.11886 3.11270 3.13864 0.01598 -0.00858 -3.13124 -0.00215 3.13616 -3.13455 0.00376 0.93255 3.03595 -1.15563 -2.21871 -0.11531 1.97629 0.00367 3.13903 3.12566 -0.02216 -2.71453 -0.62121 1.48240 0.44758 2.54090 -1.63868 0.00151 -3.13680 -3.13403 0.01085 1.15187 -0.97208 -3.02105 -1.99579 2.16344 0.11447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000012 0.005753 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032269e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 4 10 27 18 4 5 7 6 8 19 20 9 21 22 10 11 9 23 24 25 26 12 14 15 13 16 14 17 28 29 30 31 32 33 34 18 35 36 1.4049 1.4006 1.0173 1.1936 1.396 1.5156 1.4561 1.5045 1.5529 1.1106 1.1063 1.5527 1.1106 1.109 1.4418 1.4273 1.5489 1.1067 1.1088 1.1062 1.108 1.4166 1.41 1.5182 1.417 1.5188 1.4278 1.5329 1.0976 1.1056 1.1037 1.1069 1.1029 1.1068 1.1075 1.4789 1.1086 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 10 4 4 5 1 1 3 3 3 3 8 8 19 4 4 4 9 9 21 3 3 10 5 5 5 9 9 23 6 6 6 8 8 25 1 1 7 7 7 14 10 10 13 12 12 14 11 11 13 11 11 11 29 29 30 12 12 12 32 32 33 13 13 13 18 18 35 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 27 27 5 7 7 3 6 6 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 9 23 24 23 24 24 8 25 26 25 26 26 7 12 12 14 15 15 13 16 16 14 17 17 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 109.3725 125.1135 125.5071 121.6177 107.0913 131.2869 109.2659 124.1173 126.6168 110.7008 110.2794 110.9836 109.223 109.4495 106.0869 109.1604 110.4989 111.1405 109.5161 110.0162 106.4739 107.0397 134.3683 118.5918 111.9477 109.6298 109.2787 109.9392 108.8947 107.0202 111.2746 109.5779 109.2678 110.2485 109.1302 107.2484 107.2302 128.3372 124.4321 117.2174 122.2581 120.5224 115.6873 120.561 123.7423 120.7814 121.068 118.1496 123.2882 118.4083 118.3032 111.7154 111.0619 111.4379 107.8944 107.0064 107.5097 112.3127 111.5296 111.4825 106.8651 106.5793 107.7763 113.6557 111.3073 109.6741 107.6152 107.9324 106.3391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 2 18 17 16 -1 179.2408 -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 10 10 27 27 4 4 27 27 5 5 7 7 4 4 4 7 7 7 4 4 5 5 1 1 1 3 3 3 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 5 5 5 23 23 23 24 24 24 1 1 7 7 7 7 15 15 7 7 7 14 14 14 10 10 16 16 10 10 10 13 13 13 12 12 17 17 12 12 12 14 14 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 10 10 10 10 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 3 6 3 6 7 12 7 12 1 6 1 6 8 19 20 8 19 20 10 11 10 11 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 1 12 1 12 14 15 14 15 6 25 26 6 25 26 6 25 26 13 16 13 16 13 28 13 28 29 30 31 29 30 31 14 17 14 17 32 33 34 32 33 34 11 28 11 28 18 35 36 18 35 0.2288 -179.8548 -178.8579 1.0586 -0.1912 179.5485 178.8909 -1.3694 -179.5136 0.5726 -0.1693 179.9169 -15.3694 105.6186 -137.1165 165.4647 -73.5474 43.7175 0.051 179.8916 179.3079 -0.8514 164.5418 -74.9625 43.0173 -15.5565 104.9392 -137.081 45.6934 167.975 -75.0252 -75.9184 46.3632 163.363 168.3379 -69.3805 47.6192 45.1302 167.3164 -75.4445 -75.966 46.2202 163.4594 167.3337 -70.4801 46.7591 0.0852 -179.6672 -179.785 0.4625 -179.9581 -0.4881 -0.1316 179.3384 -63.2467 174.956 57.409 174.6485 52.8512 -64.6958 57.6946 -64.1027 178.3503 179.8101 0.8855 -0.4914 -179.4159 -0.128 179.6867 -179.6077 0.207 53.4929 174.0091 -66.1506 -127.0543 -6.538 113.3023 0.2105 179.8536 179.0968 -1.26 -155.4682 -35.5328 84.9955 25.6973 145.6327 -93.839 0.0888 -179.7261 -179.5646 0.6205 65.9111 -55.7891 -173.185 -114.4366 123.8632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 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2.167246 4.000529 1.108980 4.395107 3.510761 2.195366 4.107759 5.799786 5.302725 6.479918 6.664444 6.619200 5.605512 7.844821 8.395894 4.403214 4.988449 1.778143 0.000000 5.286553 10.596649 3.470077 3.893874 2.188837 3.517393 4.835635 1.106690 2.189299 5.767417 5.636015 7.160729 7.681932 7.016050 5.381394 8.216716 9.210837 9.919227 2.433799 2.582061 3.882647 4.355924 0.000000 4.361191 9.440518 2.892151 3.075232 2.185853 2.771154 4.202854 1.108789 2.177348 4.925230 5.160543 6.290082 6.924992 6.433497 5.211953 7.238255 8.431052 8.912137 3.085147 2.437989 2.717375 3.827624 1.781161 0.000000 4.707415 10.718333 3.950348 3.440848 3.527217 2.187679 5.372930 2.192932 1.106246 5.722862 6.589368 7.108448 8.029114 7.789774 6.869008 7.759041 9.526242 10.124009 3.890627 4.354038 2.436563 2.598118 2.487517 2.544511 0.000000 4.093785 10.117100 3.128023 2.860947 2.785376 2.184935 4.448071 2.179792 1.107954 4.900310 5.581398 6.256373 7.067571 6.766324 5.861544 7.032871 8.552605 9.363616 2.731473 3.833225 3.087054 2.442734 2.547259 3.090186 1.782751 0.000000 1.017349 6.293676 3.260048 2.157034 4.645003 2.863961 3.272963 4.936388 4.309519 2.156846 4.556124 2.884225 4.252979 4.896857 5.852332 2.879071 5.421120 5.777544 5.202258 5.351939 3.125096 2.793088 6.007353 5.016104 5.044437 4.592485 0.000000 5.240571 4.713391 4.786274 5.681887 5.590131 7.171980 3.417027 7.052054 7.655880 3.859563 2.159954 3.451940 2.174691 1.097602 2.724835 4.761777 2.699007 3.712253 5.715810 5.359052 7.659897 7.726655 7.752856 7.256327 8.732412 7.674713 5.989087 0.000000 5.040436 7.814704 3.201648 4.552159 3.009174 5.679819 2.875360 4.532564 5.433571 4.242475 2.183848 4.976952 4.567796 3.319784 1.105562 6.469553 5.814951 6.868029 2.707522 2.711625 6.357892 6.399410 4.860965 5.047325 6.455366 5.293000 6.043316 3.559906 0.000000 5.761893 6.873467 4.334934 5.615776 4.471319 6.926241 3.486337 5.988072 6.928491 4.639752 2.174220 4.928714 4.067266 2.640474 1.103650 6.427727 4.994284 5.960645 4.411554 3.969339 7.474704 7.659671 6.409701 6.286677 7.962319 6.905225 6.715213 2.356988 1.786093 0.000000 5.124017 7.196463 3.359735 4.689960 3.238150 5.842682 2.952921 4.610882 5.754768 4.283719 2.181439 4.962226 4.501531 3.238939 1.106948 6.449410 5.714992 6.443517 3.507387 2.476659 6.235412 6.738865 5.039222 4.729064 6.703908 5.951948 6.113343 3.429687 1.778615 1.782836 0.000000 4.091306 3.485240 5.762447 5.441807 7.250264 6.621580 4.691632 8.146868 7.869762 3.443509 4.993621 2.189798 2.772460 4.180100 6.483838 1.102943 2.678630 2.863373 7.595908 7.642660 6.944322 6.577929 9.173582 8.268793 8.770832 7.938605 3.909416 4.874123 7.008756 6.793936 7.070498 0.000000 2.788142 4.878275 4.842841 4.171256 6.344616 5.132970 4.156811 6.991570 6.476185 2.738849 4.944293 2.183010 3.436089 4.615436 6.442206 1.106795 4.026338 4.325900 6.732898 6.926486 5.456909 4.946143 8.039468 7.135271 7.291687 6.564045 2.334585 5.558136 6.792908 7.013724 6.948004 1.774766 0.000000 3.407008 3.452830 5.248075 4.754692 6.740951 5.818708 4.382603 7.427579 7.190129 3.053666 4.949439 2.182942 3.156781 4.417230 6.439379 1.107476 3.506808 3.222224 7.323678 7.080825 5.882029 5.895493 8.511924 7.335741 7.993390 7.496155 3.106293 5.255870 7.048800 6.922815 6.767257 1.772024 1.788838 0.000000 5.335921 3.188227 6.273620 6.448431 7.583352 7.843995 4.909477 8.797331 8.823136 4.195101 4.546791 2.871073 2.193990 3.302837 5.796324 2.981725 1.108564 2.099585 7.756950 7.768708 8.302441 7.976616 9.711443 9.010005 9.847090 8.781646 5.536682 3.510308 6.399477 5.736877 6.539654 2.283481 3.795389 3.622065 0.000000 5.910739 3.195825 6.279200 6.791309 7.390554 8.278690 4.824095 8.743414 9.075355 4.567234 3.999771 3.466200 2.170697 2.590988 4.944999 4.134883 1.105199 2.101198 7.569992 7.328878 8.708065 8.627442 9.575047 8.902261 10.135155 9.090556 6.349833 2.281202 5.711490 4.625769 5.622125 3.752068 5.079793 4.589285 1.771926 0.000000 0.8866601 0.2416829 0.2001144 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9445 LenP2D= 30948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.672535764022 -728.742640863858 -0.070105099836 -728.920211796369 -0.177570932512 -728.179061658685 0.741150137684 -728.927374580938 -0.748312922253 -729.014841267314 -0.087466686376 -729.015369416037 -0.000528148724 -729.015446929586 -0.000077513549 -729.015459423328 -0.000012493741 -729.015463400145 -0.000003976818 -729.015515854160 -0.000052454015 -729.015516403845 -0.000000549684 -729.015516195887 0.000000207958 -729.015516443692 -0.000000247804 -729.015516450517 -0.000000006825 -729.015516450977 -0.000000000460 -729.015516451069 -0.000000000092 -729.015516451095 -0.000000000026 -729.015516451 18 7.258640440264e+02 -4.196435475840e+03 1.489972670623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65470166e+00 2.46186714e-01 -1.01952684e+00 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 7 7 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 -0.000441039 -0.025708263 -0.000937837 0.038638553 0.031086047 0.069709109 0.004511954 0.006190737 -0.000024109 0.008941154 0.002696141 -0.001927827 -0.006628126 -0.011304009 0.000548072 -0.003675971 0.007368054 0.003250499 0.003096834 0.011785921 0.000137878 -0.003725344 -0.004452251 0.002831238 -0.006317009 0.002102531 -0.002433436 0.003685451 0.001079234 -0.000377574 -0.007456739 -0.002754351 0.000529912 -0.018753574 0.007047394 0.000903525 0.004795885 -0.016923904 -0.003399263 0.008178883 0.006024396 -0.000457757 -0.004101108 -0.010449235 0.000356729 0.006869491 0.008564287 0.001400940 0.004497501 -0.005026612 -0.018559805 -0.027111309 -0.025861161 -0.061112573 -0.002110548 -0.001470248 0.000408602 -0.002132197 0.000629983 -0.001320286 -0.001605262 0.000412644 0.000167741 -0.000076300 0.000787380 -0.000498898 -0.000995021 -0.000641435 -0.000370788 0.000628086 0.001253046 0.000710456 -0.000674654 0.000607524 0.000623148 0.000893884 -0.000562478 -0.000435074 0.001083514 0.016192116 0.000731047 0.002955787 -0.005095240 -0.000719058 -0.003735669 -0.001607657 -0.001841758 0.004241150 -0.001612495 -0.000745013 -0.002379541 -0.002316326 0.002911145 0.003039217 0.000569752 -0.000841326 -0.004766622 0.003635504 -0.001989045 0.001580869 0.003075887 0.002851635 0.002269461 -0.001515519 0.006186061 -0.003221642 0.006192607 0.003733692 0.069709109 0.012120209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.024149258013 -729.024156363009 -0.000007104996 -729.024156225971 0.000000137037 -729.024156379585 -0.000000153614 -729.024156386163 -0.000000006578 -729.024156386430 -0.000000000266 -729.024156386486 -0.000000000057 -729.024156386510 -0.000000000024 -729.024156387 8 7.251603124131e+02 -4.170029911452e+03 1.477180548268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 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 -14.036326 -14.005535 -9.943342 -9.942242 -9.930604 -9.930320 -9.913338 -9.912572 -9.910516 -9.906648 -9.900060 -9.899186 -9.896987 -9.896646 -9.895350 -9.891368 -9.891021 -9.887108 -0.892941 -0.829171 -0.775433 -0.752407 -0.728283 -0.701121 -0.689033 -0.666231 -0.649481 -0.636085 -0.592195 -0.577413 -0.545416 -0.538752 -0.511036 -0.488184 -0.459903 -0.454365 -0.440790 -0.427729 -0.418464 -0.396699 -0.385445 -0.384362 -0.381373 -0.374216 -0.367505 -0.361234 -0.357840 -0.354731 -0.351418 -0.347193 -0.325366 -0.324405 -0.314804 -0.303705 -0.295407 -0.289508 -0.283244 -0.282249 -0.280286 -0.274158 -0.273189 -0.226464 -0.192142 -0.167358 -0.038373 -0.014495 -0.000592 0.004299 0.031379 0.044036 0.071712 0.084761 0.088823 0.099562 0.100024 0.105465 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15911 0.83111 0.82117 0.75285 0.97762 0.99140 1.15562 0.15312 0.18137 0.46662 1.16043 0.82963 0.95223 0.74641 0.87874 0.86093 0.97283 0.21754 0.22018 0.18883 1.17426 0.81384 0.73678 0.43982 0.89123 0.89358 0.83706 -0.09941 -0.04950 0.23233 1.17435 0.81395 0.75160 0.37455 0.83552 0.90370 0.83046 -0.09285 0.00346 0.21936 1.17425 0.81420 0.72063 0.65081 0.86363 0.89863 0.91397 0.08366 0.18152 0.19159 1.17424 0.81422 0.72036 0.64602 0.86138 0.89903 0.92262 0.08917 0.17410 0.21001 1.17428 0.81376 0.74369 0.50183 0.90571 0.90678 0.81826 -0.06658 -0.01826 0.22351 1.17430 0.81425 0.72162 0.63965 0.88267 0.86997 0.89883 0.15071 0.09043 0.18080 1.17430 0.81427 0.72342 0.62862 0.88212 0.85818 0.91041 0.15551 0.06063 0.19342 1.17429 0.81379 0.75380 0.34761 0.89850 0.86489 0.83708 -0.02934 0.06636 0.21226 1.17437 0.81385 0.75085 0.42073 0.91474 0.89715 0.77287 -0.13443 -0.18598 0.19476 1.17430 0.81390 0.74278 0.43512 0.90135 0.89672 0.80884 -0.07111 -0.09782 0.21287 1.17435 0.81396 0.74735 0.42484 0.85205 0.92093 0.81652 -0.15831 -0.24274 0.20811 1.17435 0.81396 0.74538 0.57108 0.91680 0.90976 0.79875 0.25458 0.25948 0.28962 1.17419 0.81428 0.72194 0.74015 0.93141 0.87801 0.92219 0.25430 0.17604 0.23570 1.17418 0.81429 0.72030 0.73430 0.92517 0.87961 0.92992 0.23010 0.17182 0.24435 1.17420 0.81417 0.72314 0.71934 0.89071 0.94660 0.87031 0.11744 0.25273 0.13872 1.17469 0.81377 0.78859 0.33401 0.81418 0.79738 0.88110 0.18594 0.19642 0.14048 0.51293 0.27478 0.51481 0.26591 0.51081 0.26370 0.51186 0.27034 0.51483 0.27886 0.51306 0.27973 0.51509 0.27749 0.51327 0.27480 0.49446 0.20235 0.51772 0.25619 0.51020 0.26046 0.51231 0.25693 0.50885 0.26288 0.51157 0.25284 0.51173 0.28209 0.50554 0.23451 0.50430 0.24049 0.50650 0.23076 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 N N 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 -0.489995 -0.027740 0.130019 0.185892 -0.492892 -0.511146 -0.002961 -0.423224 -0.400898 0.060748 0.381097 0.183034 0.442938 -0.733766 -0.848215 -0.824045 -0.647354 -0.126542 0.212283 0.219284 0.225495 0.217793 0.206307 0.207214 0.207422 0.211937 0.303185 0.226091 0.229347 0.230760 0.228261 0.235586 0.206186 0.259943 0.255217 0.262737 0.00000 -1.73238355e+00 2.31777728e-01 -9.96421989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4033 0.5891 -2.5327 5.1137 -116.9451 -94.5288 -112.6593 -8.4367 -16.4121 -2.0418 -8.9007 13.5156 -4.6149 -8.4367 -16.4121 -2.0418 -126.6179 5.4228 4.0006 -3.5358 -39.8345 -75.1283 -12.4129 -4.6581 -1.7372 -14.1392 -6199.4725 -1465.3872 -335.8050 -360.6508 -339.4742 -158.6926 -45.0810 40.2245 -53.5717 -1182.9191 -1071.1364 -315.8600 -74.6032 3.4020 -54.1631 0 -729.0241564 7.355E-9 2.764E-5 -6.6174224,10.0485159,-3.4310934,-6.2724652,-12.2020167,-1.518002 C01 [X(C16H18N2)] -1.7323836 0.2317777 -0.996422 @ 0.000011408 -0.000020453 -0.000029395 0.000054618 0.000037025 0.000102508 0.000006137 -0.000019061 0.000017996 0.000011155 0.000038508 0.000001437 -0.000012704 -0.000008225 -0.000015929 -0.000001646 0.000005237 -0.000003313 -0.000015849 0.000053152 -0.000022829 -0.000005804 0.000027655 -0.000001037 0.000000866 -0.000008335 -0.000002206 -0.000056197 -0.000034795 0.000047041 0.000080629 -0.000022996 -0.000016922 0.000081818 -0.000010850 -0.000026721 -0.000060007 0.000035896 0.000020443 -0.000064681 -0.000032494 0.000013956 -0.000024105 0.000002455 0.000014424 -0.000011105 -0.000006473 0.000004045 0.000068973 -0.000013984 -0.000010680 -0.000070556 -0.000061193 -0.000099215 0.000006303 0.000008170 0.000001533 0.000000654 0.000002384 0.000005640 0.000005067 0.000003307 -0.000003623 0.000003535 0.000006793 -0.000004319 -0.000002244 0.000006592 -0.000006899 0.000001508 0.000008981 -0.000005297 0.000000431 0.000009584 -0.000001780 0.000006990 0.000009672 -0.000003649 0.000000590 0.000001026 0.000001628 0.000008701 -0.000000594 0.000001507 -0.000002741 0.000009761 -0.000001718 0.000002306 -0.000000574 -0.000000013 -0.000006552 0.000003815 0.000002148 0.000008743 -0.000007649 0.000006482 0.000003459 -0.000001642 -0.000005979 -0.000000941 -0.000009682 0.000003241 -0.000011089 -0.000001070 0.000016707 -0.000017670 -0.000009940 0.000000788 220.18459999999993 AuxInfo=1/0/N:15,16,8,9,5,6,17,18,14,11,12,13,3,4,7,10,2,1/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36NN1C3C3CCC3CCC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s7;s7;s10;s12;s11s13;s11;s12;s13;s2s17;s5;s5;s6;s6;s8;s8;s9;s9;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259348 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:15,16,8,9,5,6,17,18,14,11,12,13,3,4,7,10,2,1/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36NN1C3C3CCC3CCC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s7;s7;s10;s12;s11s13;s11;s12;s13;s2s17;s5;s5;s6;s6;s8;s8;s9;s9;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2403.inp" -scrdir="/scratch/" chk=000259348-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 000259348 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 14 14 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 14.0030740 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 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 2 2 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 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| 0.000345 0.000069 0.087787 0.017087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.338167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.6648960770 216 504 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 220.18459999999993 AuxInfo=1/0/N:15,16,8,9,5,6,17,18,14,11,12,13,3,4,7,10,2,1/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36NN1C3C3CCC3CCC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s7;s7;s10;s12;s11s13;s11;s12;s13;s2s17;s5;s5;s6;s6;s8;s8;s9;s9;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.219868 0.000000 2.284004 7.274885 0.000000 1.404856 7.353204 1.396012 0.000000 3.727220 8.580058 1.515647 2.542540 0.000000 2.570657 8.663408 2.591911 1.504530 3.089122 0.000000 2.288425 6.001268 1.456074 2.294298 2.707340 3.763297 0.000000 4.218763 9.603856 2.524425 2.830764 1.552916 2.560354 3.941704 0.000000 3.826786 9.809993 2.888718 2.491608 2.570741 1.552737 4.308313 1.548912 0.000000 1.400634 5.237228 2.330082 2.289277 3.824072 3.735135 1.441792 4.756173 4.728354 0.000000 3.628181 5.711489 2.657803 3.708035 3.456289 5.148285 1.427313 4.901625 5.516904 2.466913 0.000000 2.535751 4.010889 3.698984 3.670580 5.152167 5.058804 2.528886 6.160421 6.127801 1.416607 2.927093 0.000000 3.748531 3.569116 4.267766 4.643363 5.536688 6.120868 2.847447 6.772160 6.990348 2.398971 2.497287 1.417049 0.000000 4.143788 4.565596 3.849218 4.636592 4.831179 6.136456 2.422033 6.230469 6.717040 2.762223 1.410002 2.473325 1.427760 0.000000 4.864890 6.896986 3.264876 4.582411 3.387575 5.851791 2.579775 4.904826 5.838403 3.882308 1.518186 4.444645 3.878888 2.543099 0.000000 3.064847 3.812685 4.853297 4.436527 6.362194 5.594239 3.906324 7.165488 6.881816 2.549794 4.445074 1.518799 2.589539 3.891761 5.962923 0.000000 5.092604 2.672379 5.800157 6.112916 7.057476 7.563273 4.378332 8.303675 8.496533 3.830215 3.867361 2.568984 1.532882 2.540330 5.075555 3.052274 0.000000 5.596216 1.193565 6.529368 6.704354 7.830155 8.089962 5.175722 8.954963 9.157966 4.475625 4.796174 3.183021 2.521109 3.559472 6.007848 3.239323 1.478879 0.000000 4.288142 9.113821 2.167378 3.177288 1.110620 3.681286 3.134334 2.186488 2.944171 4.294882 3.680707 5.553427 5.834734 5.041910 3.419233 6.798458 7.319502 8.259243 0.000000 4.398250 8.526975 2.173007 3.356885 1.106294 4.000366 2.980280 2.186213 3.512642 4.257370 3.356510 5.470161 5.638606 4.745308 2.936897 6.781666 7.111417 7.819199 1.771519 0.000000 2.999512 8.725450 3.220306 2.160398 3.679511 1.110597 4.315701 2.936882 2.190116 4.194374 5.683269 5.447440 6.547705 6.624392 6.398785 5.865999 7.951132 8.291045 4.462126 4.400355 0.000000 2.812964 8.980731 3.393360 2.167245 4.000529 1.108980 4.395107 3.510762 2.195367 4.107758 5.799786 5.302725 6.479919 6.664444 6.619200 5.605511 7.844820 8.395893 4.403214 4.988449 1.778143 0.000000 5.286554 10.596649 3.470077 3.893874 2.188836 3.517393 4.835635 1.106690 2.189299 5.767417 5.636015 7.160729 7.681933 7.016050 5.381393 8.216715 9.210836 9.919226 2.433799 2.582061 3.882647 4.355924 0.000000 4.361191 9.440517 2.892151 3.075232 2.185853 2.771154 4.202854 1.108790 2.177348 4.925230 5.160543 6.290082 6.924991 6.433497 5.211952 7.238255 8.431051 8.912136 3.085146 2.437989 2.717375 3.827624 1.781161 0.000000 4.707415 10.718333 3.950348 3.440848 3.527216 2.187680 5.372930 2.192932 1.106245 5.722862 6.589367 7.108448 8.029114 7.789774 6.869007 7.759040 9.526242 10.124008 3.890627 4.354037 2.436562 2.598119 2.487517 2.544511 0.000000 4.093785 10.117100 3.128023 2.860947 2.785375 2.184935 4.448071 2.179791 1.107955 4.900310 5.581398 6.256373 7.067571 6.766324 5.861544 7.032871 8.552604 9.363615 2.731472 3.833225 3.087054 2.442735 2.547259 3.090186 1.782751 0.000000 1.017348 6.293676 3.260048 2.157034 4.645003 2.863961 3.272963 4.936388 4.309519 2.156846 4.556124 2.884225 4.252980 4.896857 5.852332 2.879071 5.421119 5.777543 5.202257 5.351939 3.125096 2.793088 6.007353 5.016104 5.044437 4.592485 0.000000 5.240571 4.713391 4.786274 5.681887 5.590131 7.171980 3.417026 7.052054 7.655880 3.859562 2.159954 3.451940 2.174691 1.097601 2.724836 4.761777 2.699007 3.712253 5.715809 5.359052 7.659896 7.726654 7.752855 7.256327 8.732411 7.674712 5.989086 0.000000 5.040437 7.814704 3.201647 4.552159 3.009174 5.679819 2.875360 4.532564 5.433571 4.242475 2.183848 4.976951 4.567796 3.319784 1.105562 6.469553 5.814950 6.868028 2.707522 2.711624 6.357891 6.399411 4.860965 5.047324 6.455365 5.292999 6.043315 3.559906 0.000000 5.761893 6.873468 4.334934 5.615776 4.471319 6.926241 3.486338 5.988072 6.928491 4.639751 2.174220 4.928714 4.067266 2.640474 1.103650 6.427728 4.994284 5.960645 4.411554 3.969338 7.474704 7.659670 6.409700 6.286676 7.962319 6.905224 6.715213 2.356988 1.786093 0.000000 5.124017 7.196463 3.359735 4.689959 3.238150 5.842681 2.952921 4.610882 5.754768 4.283719 2.181439 4.962225 4.501531 3.238939 1.106947 6.449411 5.714992 6.443517 3.507387 2.476658 6.235412 6.738865 5.039222 4.729063 6.703907 5.951947 6.113342 3.429687 1.778615 1.782836 0.000000 4.091306 3.485240 5.762447 5.441807 7.250265 6.621580 4.691632 8.146869 7.869762 3.443509 4.993622 2.189799 2.772461 4.180101 6.483839 1.102944 2.678630 2.863373 7.595908 7.642661 6.944322 6.577929 9.173582 8.268794 8.770832 7.938605 3.909417 4.874124 7.008756 6.793936 7.070498 0.000000 2.788142 4.878274 4.842841 4.171256 6.344616 5.132970 4.156811 6.991571 6.476185 2.738849 4.944294 2.183010 3.436090 4.615437 6.442207 1.106794 4.026338 4.325900 6.732898 6.926487 5.456909 4.946143 8.039468 7.135271 7.291687 6.564045 2.334585 5.558136 6.792908 7.013724 6.948004 1.774766 0.000000 3.407008 3.452830 5.248075 4.754692 6.740952 5.818707 4.382602 7.427580 7.190129 3.053666 4.949439 2.182942 3.156782 4.417230 6.439379 1.107476 3.506808 3.222225 7.323677 7.080826 5.882029 5.895493 8.511924 7.335741 7.993390 7.496154 3.106293 5.255870 7.048800 6.922815 6.767258 1.772024 1.788838 0.000000 5.335920 3.188227 6.273620 6.448431 7.583352 7.843994 4.909477 8.797331 8.823135 4.195101 4.546792 2.871073 2.193990 3.302837 5.796325 2.981725 1.108564 2.099584 7.756949 7.768708 8.302441 7.976615 9.711443 9.010005 9.847090 8.781646 5.536682 3.510308 6.399477 5.736877 6.539655 2.283481 3.795388 3.622065 0.000000 5.910739 3.195824 6.279200 6.791309 7.390555 8.278689 4.824095 8.743414 9.075355 4.567234 3.999771 3.466200 2.170697 2.590989 4.944999 4.134883 1.105199 2.101197 7.569991 7.328878 8.708065 8.627442 9.575047 8.902260 10.135155 9.090556 6.349833 2.281202 5.711490 4.625770 5.622125 3.752068 5.079793 4.589285 1.771926 0.000000 C16H18N2 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 0 220.18459999999993 AuxInfo=1/0/N:15,16,8,9,5,6,17,18,14,11,12,13,3,4,7,10,2,1/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36NN1C3C3CCC3CCC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s7;s7;s10;s12;s11s13;s11;s12;s13;s2s17;s5;s5;s6;s6;s8;s8;s9;s9;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8866601 0.2416829 0.2001144 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= 10440 NPrTT= 53082 LenC2= 9445 LenP2D= 30948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.702371234437 -728.759498267633 -0.057127033196 -728.904612019303 -0.145113751670 -728.342172713643 0.562439305660 -728.970311003913 -0.628138290270 -729.022290928985 -0.051979925071 -729.024066904979 -0.001775975994 -729.024221923183 -0.000155018204 -729.024249408162 -0.000027484979 -729.024254479285 -0.000005071123 -729.024186458533 0.000068020752 -729.024187053031 -0.000000594498 -729.024186752662 0.000000300369 -729.024187133420 -0.000000380757 -729.024187156008 -0.000000022589 -729.024187156801 -0.000000000793 -729.024187156880 -0.000000000079 -729.024187156915 -0.000000000035 -729.024187156941 -0.000000000026 -729.024187157 19 7.251601071467e+02 -4.170029785444e+03 1.477180595064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754416. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 4.29D+02 1.24D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 1.48D+02 2.51D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 5.41D-01 5.92D-02. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 2.04D-04 1.99D-03. 60 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 3.14D-08 2.91D-05. 9 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 3.61D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 1.79D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.140 -3.294 189.407 0.992 -3.047 113.357 410.601 -16.413 381.204 0.820 -15.760 208.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2728.300S 2018-02-21T04:41:26.000+01:00 -14.03632 -14.00553 -9.94334 -9.94224 -9.93061 -9.93032 -9.91333 -9.91257 -9.91052 -9.90665 -9.90008 -9.89919 -9.89699 -9.89664 -9.89536 -9.89136 -9.89102 -9.88711 -0.89294 -0.82917 -0.77543 -0.75242 -0.72828 -0.70112 -0.68903 -0.66623 -0.64948 -0.63608 -0.59219 -0.57741 -0.54541 -0.53875 -0.51104 -0.48818 -0.45990 -0.45437 -0.44080 -0.42773 -0.41847 -0.39670 -0.38544 -0.38436 -0.38137 -0.37422 -0.36750 -0.36123 -0.35784 -0.35473 -0.35142 -0.34719 -0.32536 -0.32440 -0.31480 -0.30370 -0.29541 -0.28951 -0.28324 -0.28225 -0.28028 -0.27415 -0.27319 -0.22646 -0.19214 -0.16735 -0.03837 -0.01449 -0.00059 0.00430 0.03139 0.04404 0.07171 0.08475 0.08882 0.09956 0.10002 0.10547 0.10920 0.12260 0.12759 0.13575 0.14272 0.14609 0.14957 0.15086 0.15591 0.16201 0.16468 0.16844 0.17407 0.17983 0.18207 0.18667 0.19095 0.19420 0.20500 0.21139 0.21587 0.21871 0.23533 0.23793 0.24616 0.25015 0.25650 0.26678 0.27805 0.28186 0.28636 0.29201 0.29996 0.30219 0.31255 0.31738 0.32072 0.32993 0.33501 0.34334 0.35600 0.36527 0.36683 0.37203 0.37718 0.38461 0.39070 0.39743 0.39963 0.40312 0.41266 0.42253 0.43856 0.44042 0.44591 0.45094 0.45741 0.46400 0.47878 0.48502 0.49903 0.50290 0.50732 0.52598 0.53920 0.54181 0.56540 0.57109 0.58486 0.60264 0.61141 0.61641 0.62870 0.64095 0.64399 0.65343 0.67094 0.69823 0.70695 0.74517 0.81030 0.81766 0.83285 0.83972 0.86039 0.86618 0.87534 0.89442 0.89939 0.92939 0.95664 0.97543 0.98913 0.99542 1.01444 1.03568 1.05341 1.07200 1.08245 1.08507 1.09501 1.11073 1.11277 1.12196 1.13236 1.15252 1.15827 1.17692 1.18683 1.20687 1.21376 1.25592 1.26646 1.27616 1.29223 1.32233 1.35022 1.36150 1.40797 1.43570 1.44947 1.52444 22.32853 22.50899 22.51915 22.57757 22.59379 22.60902 22.61637 22.62953 22.64532 22.64735 22.67176 22.68597 22.70108 22.76161 22.81283 22.84981 31.49611 31.53366 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 N N 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 -0.490080 -0.027742 0.129991 0.185730 -0.492919 -0.510974 -0.003036 -0.422940 -0.401339 0.060807 0.381009 0.183038 0.443043 -0.733724 -0.848197 -0.824027 -0.647453 -0.126529 0.212306 0.219277 0.225500 0.217803 0.206289 0.207174 0.207465 0.212076 0.303198 0.226094 0.229366 0.230767 0.228275 0.235595 0.206204 0.259961 0.255240 0.262753 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 N N C C C C C C C C C C C C C C C C -0.186882 -0.027742 0.129991 0.185730 -0.061336 -0.067672 -0.003036 -0.009478 0.018201 0.060807 0.381009 0.183038 0.443043 -0.507630 -0.159788 -0.122267 -0.129459 -0.126529 0.00000 1.68469833e+00 -2.51066363e-01 -1.07080051e+00 2.54140344e+02 -3.29403252e+00 1.89406916e+02 9.91964193e-01 -3.04672524e+00 1.13356644e+02 -1.3777 -0.0008 -0.0005 -0.0004 4.8870 7.9235 37.7440 45.9235 66.6326 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6349 45.8674 66.6189 87.4190 102.1735 118.3214 150.7139 160.1448 168.2370 223.4713 253.3609 262.9920 291.7678 304.5457 319.5605 323.0642 358.9036 367.6815 378.0849 447.9897 457.0879 465.5105 497.5896 548.2611 574.1749 577.7618 598.6421 619.3418 644.4364 697.4558 706.5874 773.0207 780.2231 825.5586 847.9670 861.3551 886.8711 908.0081 915.5619 922.6286 949.7202 970.3842 995.7361 1032.9816 1039.5286 1041.2775 1078.0002 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 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 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 238.14700 2035.43755 7467.39192 9018.54921 0.99995 3.7E-4 0.0102 -4.5E-4 0.99997 0.00784 -0.01019 -0.00785 0.99992 asymmetric 1 0.04255 0.01160 0.00960 0.88666 0.24168 0.20011 787048.9 54.15 65.99 95.85 125.78 147.00 170.24 216.84 230.41 242.06 321.52 364.53 378.39 419.79 438.17 459.78 464.82 516.38 529.01 543.98 644.56 657.65 669.76 715.92 788.82 826.11 831.27 861.31 891.09 927.20 1003.48 1016.62 1112.20 1122.57 1187.79 1220.03 1239.30 1276.01 1306.42 1317.29 1327.46 1366.43 1396.16 1432.64 1486.23 1495.65 1498.16 1551.00 1562.24 1572.23 1621.66 1628.76 1659.16 1676.55 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