Gaussian 09 GINC-KIMIK2064 CBGUSER 000126571 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:12,15,8,13,5,16,10,6,9,7,4,11,3,14,2,1/CRV:2.3,4.3,6.3,10.3,12.3,14.3/rA:35ONCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s5;s2s8;s6;s7s10;s2;s7;s1s11;s13;s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25288.inp" -scrdir="/scratch/" chk=000126571.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000126571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 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 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 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 15 16 14 35 3 9 12 4 6 17 5 7 18 8 19 20 10 21 22 11 13 9 23 24 25 26 11 27 28 14 29 30 31 15 32 16 16 33 34 1.3656 0.9725 1.4854 1.4713 1.4668 1.5603 1.539 1.0998 1.5401 1.5298 1.1003 1.5213 1.0936 1.0987 1.5249 1.0955 1.099 1.4118 1.4066 1.5244 1.096 1.0966 1.0984 1.0971 1.5077 1.0967 1.0969 1.4061 1.0959 1.0939 1.0965 1.3966 1.0857 1.3915 1.3886 1.0862 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 9 2 2 2 4 4 6 3 3 3 5 5 7 4 4 4 8 8 19 3 3 3 10 10 21 4 4 11 5 5 5 9 9 23 2 2 2 8 8 25 6 6 6 11 11 27 7 7 10 2 2 2 29 29 30 7 7 15 1 1 11 13 13 16 14 14 15 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 35 9 12 12 4 6 17 6 17 17 5 7 18 7 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 13 13 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 14 14 29 30 31 30 31 31 15 32 32 11 16 16 16 33 33 15 34 34 109.2063 111.6937 112.4234 108.8824 111.8706 113.5914 108.4583 107.3213 107.7733 107.5955 108.9948 112.8457 107.3919 115.6297 106.5366 104.8601 111.2166 112.7387 108.4954 110.1041 108.5301 105.5037 111.5621 111.7168 108.7833 109.9869 109.141 105.4327 120.8552 120.9714 118.0387 110.4435 109.566 110.3625 109.4706 110.068 106.858 112.0101 110.5876 109.735 109.4582 107.7825 107.1072 112.9872 110.0035 107.8103 108.5109 109.9699 107.4149 122.2232 119.9762 117.7837 112.0476 111.5648 110.6274 108.7206 108.1355 105.4733 121.3712 121.1803 117.4462 120.7719 118.4018 120.8244 120.0823 119.8829 120.0343 119.6271 121.0239 119.346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 9 9 9 12 12 12 3 3 3 12 12 12 3 3 3 9 9 9 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 7 7 7 18 18 18 3 3 5 5 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 13 13 4 4 11 11 5 5 5 23 23 23 24 24 24 6 6 27 27 28 28 7 7 10 10 7 7 32 32 1 1 11 11 13 13 33 33 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 14 14 3 3 3 3 3 3 9 9 9 9 9 9 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 16 4 6 17 4 6 17 8 25 26 8 25 26 29 30 31 29 30 31 5 7 18 5 7 18 5 7 18 10 21 22 10 21 22 10 21 22 8 19 20 8 19 20 8 19 20 11 13 11 13 11 13 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 10 14 10 14 15 32 15 32 2 25 26 2 25 26 2 25 26 7 14 7 14 7 14 1 16 1 16 16 33 16 33 15 34 15 34 14 34 14 34 -179.8678 -0.3619 -56.7474 -178.4408 61.9868 -179.4954 58.8112 -60.7612 57.2784 -65.1102 176.947 -177.9754 59.636 -58.3068 56.4326 -65.7351 177.1814 -67.8838 169.9484 52.865 54.8656 -75.0326 169.9063 -179.9001 50.2017 -64.8594 -64.2739 165.8279 50.7667 59.3793 -64.1932 179.8299 -64.8143 171.6132 55.6363 179.4416 55.8692 -60.1077 -54.5046 -178.7329 64.7922 73.8527 -50.3756 -166.8505 -170.0968 65.6749 -50.8 -20.7448 163.5572 -147.1758 37.1263 95.8295 -79.8684 55.7179 176.3826 -66.2173 -178.5757 -57.911 59.4891 -63.5584 57.1064 174.5065 47.2059 -74.223 168.9377 171.7531 50.3242 -66.515 -73.0348 165.5363 48.697 2.3472 -179.1806 178.1682 -3.3596 178.6895 -0.7367 2.8735 -176.5527 -56.5746 66.4549 -177.381 -177.2963 -54.2668 61.8973 65.534 -171.4365 -55.2724 -15.2876 166.2083 106.9808 -71.5233 -135.7953 45.7006 -178.6374 1.8687 -0.0983 -179.5922 -0.8251 179.4564 178.6218 -1.0967 -179.2618 0.1108 0.2439 179.6165 -0.773 179.8438 178.9451 -0.4381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8560 LenP2D= 28893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00634 0.00689 0.00834 0.00937 0.01047 0.01189 0.01531 0.01700 0.02050 0.02077 0.02093 0.02117 0.02182 0.02187 0.02224 0.02613 0.02814 0.03194 0.03471 0.04159 0.04411 0.04523 0.04714 0.04895 0.05027 0.05242 0.05422 0.05684 0.05938 0.06109 0.07018 0.07131 0.07397 0.07615 0.07865 0.08017 0.08095 0.08204 0.08607 0.09079 0.09319 0.09715 0.11769 0.12207 0.14208 0.15469 0.15810 0.15876 0.16000 0.16007 0.16042 0.16045 0.16542 0.18383 0.19455 0.19806 0.21900 0.22542 0.22956 0.24505 0.24716 0.25289 0.27125 0.27642 0.28763 0.29285 0.29657 0.30556 0.31251 0.33523 0.33631 0.33703 0.33802 0.33812 0.33891 0.34006 0.34030 0.34046 0.34068 0.34093 0.34137 0.34207 0.34300 0.34431 0.34883 0.35255 0.35325 0.35768 0.36486 0.37101 0.39620 0.41966 0.43937 0.45240 0.46894 0.47543 0.50111 0.53253 RFO step: Lambda=-1.88292730D-07. 1 2 3 0.00159259 0.00000138 0.00000000 0.00000093 0.00000024 0.00000024 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 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 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 2.67402 1.86928 2.82022 2.80681 2.79357 2.94478 2.91769 2.12626 2.93206 2.91140 2.10199 2.91160 2.08684 2.09769 2.91058 2.08830 2.09371 2.68886 2.68607 2.90532 2.09176 2.08955 2.12565 2.09096 2.86978 2.09391 2.08889 2.68246 2.11774 2.08356 2.08750 2.66272 2.06807 2.66673 2.66674 2.07023 2.07501 1.92390 1.96552 1.97402 1.92552 1.94553 1.95170 1.91454 1.89121 1.86457 1.89350 1.91342 1.96687 1.84051 1.99803 1.87125 1.86363 1.93158 1.94688 1.88553 1.93797 1.90396 1.85516 1.93673 1.94709 1.87664 1.92487 1.91798 1.85820 2.10786 2.09572 2.07821 1.91258 1.93111 1.91885 1.91021 1.90758 1.88315 1.94803 1.93761 1.88384 1.89995 1.92342 1.86943 1.95740 1.91633 1.93348 1.89082 1.91234 1.84991 2.13922 2.07005 2.07386 1.97375 1.93871 1.90245 1.88666 1.88260 1.87645 2.11749 2.09347 2.07222 2.02730 2.12153 2.13435 2.09572 2.09669 2.09077 2.07031 2.10647 2.10639 -3.13056 0.00697 -0.97499 -3.09508 1.08655 3.11031 0.99022 -1.11134 0.99948 -1.12367 3.11562 -3.05988 1.10015 -0.94374 1.00553 -1.11941 3.09935 -1.21359 2.94466 0.88023 0.95160 -1.29561 2.96093 3.10646 0.85926 -1.16739 -1.13973 2.89625 0.86960 1.00825 -1.14569 3.10622 -1.14290 2.98635 0.95508 3.12204 0.96810 -1.06317 -0.97154 -3.13853 1.11184 1.25842 -0.90857 -2.94139 -2.96115 1.15505 -0.87777 -0.33456 2.86421 -2.53703 0.66174 1.67822 -1.40620 0.99323 3.10115 -1.10369 -3.11788 -1.00996 1.06838 -1.07900 1.02891 3.10726 0.84772 -1.25540 2.99047 3.01436 0.91124 -1.12607 -1.22550 2.95456 0.91725 0.04386 -3.10922 3.12884 -0.02424 3.10089 -0.03908 0.01550 -3.12447 -0.99722 1.14757 -3.09020 -3.11776 -0.97297 1.07245 1.10657 -3.03183 -0.98641 -0.29728 2.85582 1.82056 -1.30952 -2.45194 0.70116 -3.12715 0.01854 0.00339 -3.13410 0.00008 -3.14130 3.14007 -0.00131 -3.14038 -0.00132 -0.00310 3.13596 -0.00635 3.13777 3.13503 -0.00403 -0.00014 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00003 0.00005 0.00003 0.00003 0.00001 -0.00006 0.00002 0.00003 0.00003 0.00002 0.00003 0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00008 0.00003 0.00005 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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0.00010 0.00006 0.00027 -0.00029 0.00004 0.00009 0.00006 -0.00005 -0.00005 0.00001 -0.00006 0.00004 0.00017 -0.00014 -0.00001 -0.00005 -0.00001 -0.00020 -0.00042 0.00019 0.00007 0.00006 0.00033 -0.00030 0.00006 0.00024 -0.00005 0.00009 0.00001 0.00002 0.00004 -0.00011 -0.00008 -0.00007 0.00015 0.00008 -0.00003 -0.00004 0.00006 0.00000 -0.00007 -0.00003 0.00010 -0.00007 0.00086 0.00125 0.00107 0.00125 0.00121 0.00073 0.00092 0.00087 -0.00074 -0.00087 -0.00087 -0.00042 -0.00055 -0.00055 -0.00008 -0.00013 -0.00005 -0.00061 -0.00067 -0.00059 -0.00075 -0.00034 -0.00048 -0.00101 -0.00060 -0.00074 -0.00092 -0.00052 -0.00066 -0.00048 -0.00038 -0.00052 -0.00050 -0.00039 -0.00054 -0.00048 -0.00037 -0.00052 0.00009 0.00039 0.00025 0.00003 0.00033 0.00019 -0.00010 0.00020 0.00006 0.00087 0.00043 0.00088 0.00044 0.00097 0.00053 0.00024 0.00027 0.00020 -0.00003 0.00000 -0.00007 0.00013 0.00016 0.00010 0.00131 0.00165 0.00139 0.00129 0.00163 0.00137 0.00142 0.00176 0.00149 -0.00010 0.00009 0.00033 0.00052 0.00012 0.00012 -0.00033 -0.00033 0.00007 0.00030 0.00025 -0.00002 0.00021 0.00016 0.00007 0.00030 0.00026 -0.00103 -0.00121 -0.00164 -0.00182 -0.00118 -0.00136 -0.00004 -0.00044 0.00013 -0.00027 0.00003 -0.00011 0.00004 -0.00011 -0.00027 0.00000 0.00015 0.00042 0.00006 -0.00022 0.00020 -0.00007 -0.00008 -0.00006 -0.00001 -0.00017 -0.00007 -0.00002 0.00028 -0.00009 -0.00007 -0.00013 0.00002 -0.00007 0.00007 0.00005 0.00006 0.00006 0.00003 0.00004 -0.00009 0.00000 0.00002 0.00007 -0.00007 0.00006 0.00010 -0.00004 -0.00009 -0.00014 -0.00006 0.00007 0.00007 0.00013 0.00007 0.00006 0.00001 -0.00003 0.00007 -0.00017 0.00049 -0.00013 0.00001 0.00033 -0.00029 0.00009 -0.00021 0.00001 0.00007 0.00023 0.00023 0.00006 -0.00046 0.00007 -0.00011 -0.00007 -0.00003 0.00011 -0.00013 0.00010 0.00003 -0.00032 0.00013 0.00005 0.00004 0.00015 -0.00004 0.00035 -0.00034 0.00000 0.00007 0.00006 -0.00002 0.00004 0.00000 -0.00015 0.00003 0.00019 -0.00002 0.00003 -0.00017 -0.00006 -0.00032 -0.00058 0.00016 0.00008 0.00019 0.00052 -0.00041 0.00011 0.00030 -0.00006 0.00015 0.00013 0.00002 0.00006 -0.00032 -0.00004 -0.00004 0.00009 0.00022 -0.00012 -0.00009 -0.00001 0.00003 -0.00002 0.00004 0.00023 -0.00027 0.00126 0.00164 0.00131 0.00155 0.00159 0.00100 0.00124 0.00128 -0.00085 -0.00104 -0.00106 -0.00063 -0.00083 -0.00085 -0.00009 -0.00018 0.00005 -0.00065 -0.00075 -0.00052 -0.00102 -0.00078 -0.00081 -0.00132 -0.00108 -0.00110 -0.00134 -0.00110 -0.00112 -0.00053 -0.00045 -0.00050 -0.00061 -0.00052 -0.00058 -0.00055 -0.00046 -0.00052 0.00020 0.00043 0.00035 0.00034 0.00058 0.00049 -0.00002 0.00021 0.00013 0.00128 0.00109 0.00115 0.00096 0.00141 0.00122 0.00033 0.00046 0.00030 0.00015 0.00028 0.00012 0.00018 0.00031 0.00015 0.00206 0.00257 0.00219 0.00203 0.00253 0.00216 0.00210 0.00261 0.00223 0.00008 0.00025 0.00026 0.00042 0.00000 0.00013 -0.00020 -0.00007 0.00001 0.00029 0.00013 -0.00014 0.00015 -0.00001 0.00003 0.00031 0.00015 -0.00177 -0.00194 -0.00265 -0.00282 -0.00189 -0.00206 -0.00007 -0.00046 0.00009 -0.00030 -0.00002 -0.00017 -0.00015 -0.00030 -0.00016 0.00001 0.00024 0.00042 0.00000 -0.00018 0.00015 -0.00003 2.67394 1.86922 2.82021 2.80665 2.79350 2.94475 2.91797 2.12617 2.93199 2.91127 2.10201 2.91153 2.08691 2.09774 2.91064 2.08836 2.09375 2.68890 2.68598 2.90531 2.09178 2.08962 2.12559 2.09102 2.86988 2.09388 2.08879 2.68232 2.11768 2.08363 2.08757 2.66285 2.06814 2.66679 2.66675 2.07020 2.07508 1.92374 1.96601 1.97389 1.92553 1.94585 1.95141 1.91464 1.89100 1.86458 1.89357 1.91365 1.96710 1.84056 1.99757 1.87132 1.86352 1.93151 1.94685 1.88564 1.93785 1.90406 1.85519 1.93640 1.94722 1.87669 1.92492 1.91813 1.85816 2.10821 2.09538 2.07821 1.91265 1.93118 1.91884 1.91025 1.90758 1.88300 1.94807 1.93780 1.88382 1.89998 1.92325 1.86937 1.95709 1.91575 1.93364 1.89090 1.91253 1.85042 2.13880 2.07016 2.07416 1.97370 1.93885 1.90257 1.88668 1.88266 1.87612 2.11745 2.09343 2.07230 2.02751 2.12141 2.13426 2.09571 2.09672 2.09076 2.07036 2.10670 2.10612 -3.12930 0.00861 -0.97368 -3.09353 1.08814 3.11130 0.99146 -1.11006 0.99863 -1.12472 3.11455 -3.06051 1.09933 -0.94459 1.00545 -1.11959 3.09940 -1.21424 2.94391 0.87972 0.95058 -1.29639 2.96012 3.10514 0.85818 -1.16850 -1.14107 2.89515 0.86848 1.00771 -1.14613 3.10572 -1.14351 2.98583 0.95450 3.12149 0.96764 -1.06369 -0.97134 -3.13810 1.11218 1.25876 -0.90799 -2.94090 -2.96117 1.15526 -0.87765 -0.33327 2.86530 -2.53588 0.66270 1.67963 -1.40498 0.99356 3.10161 -1.10339 -3.11772 -1.00968 1.06851 -1.07883 1.02922 3.10741 0.84979 -1.25283 2.99267 3.01639 0.91377 -1.12391 -1.22340 2.95717 0.91948 0.04394 -3.10897 3.12910 -0.02381 3.10089 -0.03895 0.01530 -3.12453 -0.99721 1.14786 -3.09007 -3.11789 -0.97282 1.07244 1.10660 -3.03152 -0.98626 -0.29905 2.85388 1.81791 -1.31234 -2.45383 0.69910 -3.12722 0.01809 0.00348 -3.13440 0.00006 -3.14147 3.13992 -0.00161 -3.14054 -0.00130 -0.00286 3.13638 -0.00635 3.13759 3.13517 -0.00407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000020 0.008313 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.147480e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 15 16 14 35 3 9 12 4 6 17 5 7 18 8 19 20 10 21 22 11 13 9 23 24 25 26 11 27 28 14 29 30 31 15 32 16 16 33 34 1.415 0.9892 1.4924 1.4853 1.4783 1.5583 1.544 1.1252 1.5516 1.5406 1.1123 1.5408 1.1043 1.11 1.5402 1.1051 1.1079 1.4229 1.4214 1.5374 1.1069 1.1057 1.1248 1.1065 1.5186 1.1081 1.1054 1.4195 1.1207 1.1026 1.1047 1.4091 1.0944 1.4112 1.4112 1.0955 1.0981 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 3 3 9 2 2 2 4 4 6 3 3 3 5 5 7 4 4 4 8 8 19 3 3 3 10 10 21 4 4 11 5 5 5 9 9 23 2 2 2 8 8 25 6 6 6 11 11 27 7 7 10 2 2 2 29 29 30 7 7 15 1 1 11 13 13 16 14 14 15 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 35 9 12 12 4 6 17 6 17 17 5 7 18 7 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 13 13 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 14 14 29 30 31 30 31 31 15 32 32 11 16 16 16 33 33 15 34 34 110.2316 112.6162 113.103 110.3242 111.4704 111.824 109.6952 108.3586 106.8321 108.4895 109.6308 112.6934 105.4533 114.4786 107.2149 106.7782 110.6712 111.5479 108.0331 111.0376 109.0889 106.2927 110.9663 111.56 107.5234 110.287 109.8919 106.467 120.7715 120.0761 119.0728 109.5828 110.6447 109.9422 109.4472 109.2963 107.8967 111.6142 111.0167 107.9361 108.8592 110.2039 107.1107 112.151 109.7978 110.7801 108.3358 109.5692 105.9918 122.5681 118.6052 118.8235 113.0877 111.0798 109.0022 108.0975 107.8649 107.5125 121.3234 119.9471 118.7294 116.1556 121.5549 122.2891 120.0759 120.1316 119.7925 118.6203 120.6921 120.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 9 9 9 12 12 12 3 3 3 12 12 12 3 3 3 9 9 9 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 7 7 7 18 18 18 3 3 5 5 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 13 13 4 4 11 11 5 5 5 23 23 23 24 24 24 6 6 27 27 28 28 7 7 10 10 7 7 32 32 1 1 11 11 13 13 33 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 14 14 3 3 3 3 3 3 9 9 9 9 9 9 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 16 4 6 17 4 6 17 8 25 26 8 25 26 29 30 31 29 30 31 5 7 18 5 7 18 5 7 18 10 21 22 10 21 22 10 21 22 8 19 20 8 19 20 8 19 20 11 13 11 13 11 13 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 10 14 10 14 15 32 15 32 2 25 26 2 25 26 2 25 26 7 14 7 14 7 14 1 16 1 16 16 33 16 33 15 34 15 34 14 34 14 -179.3676 0.3993 -55.863 -177.3352 62.2546 178.2074 56.7353 -63.675 57.2659 -64.3818 178.5117 -175.3181 63.0341 -54.0724 57.6129 -64.1373 177.5799 -69.5335 168.7164 50.4336 54.5226 -74.2328 169.6487 177.9873 49.2318 -66.8867 -65.3018 165.9427 49.8242 57.7684 -65.6431 177.9733 -65.4831 171.1055 54.7219 178.8798 55.4683 -60.9153 -55.6651 -179.8244 63.7035 72.102 -52.0573 -168.5294 -169.6614 66.1793 -50.2928 -19.1687 164.1071 -145.361 37.9147 96.1551 -80.5691 56.9081 177.6826 -63.2369 -178.6411 -57.8666 61.2139 -61.8223 58.9523 178.0328 48.571 -71.9289 171.3415 172.7102 52.2103 -64.5193 -70.216 169.2841 52.5546 2.5128 -178.1452 179.2695 -1.3886 177.668 -2.239 0.8883 -179.0187 -57.1365 65.7508 -177.0555 -178.6344 -55.747 61.4466 63.4018 -173.7109 -56.5173 -17.0329 163.6265 104.3106 -75.03 -140.4857 40.1737 -179.1726 1.0623 0.1944 -179.5707 0.0044 -179.9833 179.9126 -0.0752 -179.9304 -0.0754 -0.1779 179.6771 -0.3639 179.7811 179.6239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:12,15,8,13,5,16,10,6,9,7,4,11,3,14,2,1/CRV:2.3,4.3,6.3,10.3,12.3,14.3/rA:35ONCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s5;s2s8;s6;s7s10;s2;s7;s1s11;s13;s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326169 0.000000 5.107719 1.485429 0.000000 4.968737 2.523448 1.560302 0.000000 6.194044 2.923743 2.524060 1.540136 0.000000 4.304541 2.530764 1.538981 2.496571 3.861043 0.000000 3.692948 3.196103 2.574563 1.529817 2.598203 2.884339 0.000000 6.362431 2.483941 2.917306 2.526344 1.521346 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0.000000 7.094494 3.301464 2.783167 2.169323 1.110047 4.197892 3.521388 2.173657 2.759614 5.041999 4.699076 4.488959 4.030195 5.934238 5.431425 6.260315 2.560401 2.399600 1.771865 0.000000 4.873653 2.841765 2.204324 3.493586 4.729749 1.105081 3.975812 5.043525 4.227890 2.184891 3.489245 2.704162 5.393515 4.688562 6.229083 5.945391 2.504664 3.701269 5.646733 4.889618 0.000000 4.588437 3.446423 2.154419 2.666075 4.124058 1.107945 3.088814 4.926662 4.626057 2.181980 2.875897 3.976428 4.379367 4.095621 5.256150 5.151601 2.480198 2.431771 4.806843 4.325699 1.772815 0.000000 7.353680 3.448997 3.952474 3.511330 2.191296 5.416407 4.202406 1.106911 2.173045 5.766004 5.253462 4.600355 4.399587 6.219750 5.537010 6.363526 4.170954 4.321084 2.533093 2.513000 6.054342 5.948142 0.000000 5.666112 2.776274 3.349097 2.812134 2.181453 4.521458 2.898675 1.105742 2.170228 4.444801 3.755449 4.104234 3.127137 4.560516 4.083475 4.721922 4.031435 3.843811 2.543038 3.092393 5.278636 5.148955 1.788901 0.000000 7.321493 2.160970 2.795365 3.383246 2.795547 4.228766 4.533437 2.178757 1.124847 5.033748 5.204015 2.733970 5.400217 6.468532 6.633280 7.107913 2.603403 4.096157 3.792148 2.571971 4.469476 4.884031 2.474414 3.093110 0.000000 6.742821 2.107766 3.415471 3.943974 3.482860 4.620409 4.550971 2.182436 1.106489 4.902670 4.980526 2.605891 5.314235 6.004625 6.293537 6.606419 3.757712 4.937456 4.343909 3.782720 4.880266 5.511765 2.523296 2.488527 1.794990 0.000000 2.930835 2.748161 2.885125 3.601958 4.771792 2.180852 3.178226 4.650837 4.119085 1.108052 2.143058 3.011227 4.401388 2.913343 4.823106 4.225048 3.871388 4.275000 5.511311 5.423874 2.474033 3.092302 5.723212 4.347731 4.908358 4.447027 0.000000 2.477957 4.033847 3.502468 3.954947 5.420710 2.191393 3.390837 5.752366 5.427276 1.105391 2.156993 4.366527 4.547848 2.696936 4.822581 4.071653 4.345819 4.206317 6.016720 6.011119 2.565641 2.485428 6.859228 5.509698 6.081551 5.970886 1.767640 0.000000 6.810038 2.177272 2.774495 4.234177 4.598975 3.323858 5.163329 4.247888 2.814463 4.240309 5.158934 1.120658 6.439739 6.424843 7.488379 7.491540 2.601370 4.808532 5.701435 4.489510 2.881345 4.166599 4.920050 4.780178 2.647652 3.106708 3.920827 5.028840 0.000000 5.328228 2.138568 2.786479 4.205856 4.986837 2.650440 4.615685 4.619889 3.394775 2.998979 4.145743 1.102570 5.948882 5.215551 6.733643 6.428827 3.221711 4.875900 6.008599 5.237487 2.156953 3.697726 5.515384 4.761477 3.783272 3.573143 2.403517 3.659184 1.799772 0.000000 6.352514 2.114012 3.422548 4.634659 4.872714 3.978946 5.157242 4.020172 2.591965 4.276811 5.014598 1.104657 6.294708 6.048129 7.145382 7.045024 3.754882 5.502248 5.893970 5.092484 3.742314 5.028929 4.661335 4.211898 2.973103 2.275369 3.568153 5.133341 1.798799 1.780149 0.000000 5.301833 4.754907 4.257959 2.767073 2.709684 4.946545 2.184288 3.467804 4.720864 4.758941 3.445995 6.215898 1.094375 3.887614 2.159980 3.426045 4.902489 3.050879 2.028636 3.632451 6.024526 4.949198 4.020009 3.130659 5.352004 5.441206 5.291168 5.501875 6.784808 6.560810 6.729062 0.000000 4.634136 6.340526 6.011145 4.742256 5.041870 6.242481 3.457149 5.431649 6.553616 5.458646 3.941162 7.681339 2.176092 3.423197 1.095520 2.174362 6.884700 5.053764 4.477199 6.050782 7.303865 6.273054 6.011133 4.688707 7.402951 7.045221 5.898113 5.894030 8.468837 7.778762 8.085207 2.485057 0.000000 2.724734 6.507584 6.284915 5.493074 6.302480 5.973984 3.953233 6.501870 7.171711 4.715803 3.471337 7.542310 3.442589 2.186083 2.186040 1.098050 7.325853 5.884862 6.126043 7.338524 6.866103 6.114555 7.323015 5.654902 8.146427 7.534318 5.011028 4.776900 8.469136 7.300108 7.921769 4.335554 2.515905 0.000000 0.989180 6.183626 6.032294 5.802266 6.951449 5.253294 4.426643 7.047258 7.227716 3.762763 3.244665 6.817658 4.667764 1.987180 3.910151 2.510640 7.093286 6.222603 7.132997 7.891129 5.858661 5.518021 8.034279 6.300892 8.187550 7.520329 3.874857 3.420770 7.763015 6.261213 7.212774 5.744510 4.635463 2.343114 0.000000 0.8457410 0.4466267 0.3440522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8562 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.621856970793 -673.714873561336 -0.093016590543 -673.921666019608 -0.206792458272 -673.928126707279 -0.006460687671 -673.938582019954 -0.010455312675 -673.939217165300 -0.000635145346 -673.939246633626 -0.000029468327 -673.939249916284 -0.000003282658 -673.939464722125 -0.000214805841 -673.939464951908 -0.000000229783 -673.939465079582 -0.000000127674 -673.939465221762 -0.000000142180 -673.939465230747 -0.000000008984 -673.939465231280 -0.000000000533 -673.939465231278 0.000000000002 -673.939465231297 -0.000000000018 -673.939465231 16 6.712556665640e+02 -3.882441332515e+03 1.380318729553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32080782e-02 -1.83719856e-01 -7.39206657e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 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 -0.006293571 0.035356781 -0.000083702 0.006880728 0.001999426 0.004368113 0.012527054 -0.001472657 -0.002042061 -0.002668284 0.000825646 0.002177754 0.002528819 -0.001242228 -0.000599080 -0.004448587 -0.000718647 0.003653764 -0.001363813 0.001063381 0.000988498 -0.000188970 -0.002531328 0.001860159 0.008651847 -0.005670869 0.007771266 -0.000511404 0.001563373 -0.002395963 -0.005796584 0.012482732 0.000225274 0.008385903 0.004785142 0.005688909 -0.003570305 -0.009238532 -0.001329887 -0.005862789 -0.022493279 -0.004537487 0.000360370 -0.010068317 -0.001377408 0.009410629 -0.007704120 0.003325437 -0.011266558 -0.003057404 -0.010490780 -0.002491235 0.002662836 -0.008185084 0.005970316 -0.005271933 -0.001830067 -0.005356418 0.000993227 -0.005384959 -0.004087994 0.005621167 0.001140942 -0.000130768 -0.004027222 -0.005407362 -0.005158340 -0.005199907 0.002660905 0.004977714 0.001838873 0.003489251 -0.013318428 -0.001938762 -0.008651462 -0.001869463 0.004988007 0.005628573 -0.001060180 0.003828879 0.005899934 0.006082360 0.004794680 0.001617408 -0.012471850 0.002685325 -0.008707491 0.003946908 0.004832910 -0.003241720 -0.001958487 -0.003450432 0.005160271 -0.005195942 -0.004818221 -0.001103882 0.003441070 -0.005306008 0.000739119 0.008178291 0.001983383 0.003478011 0.013727960 0.001904098 0.005494806 0.035356781 0.006768879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.949018131324 -673.949038554186 -0.000020422862 -673.949037951172 0.000000603013 -673.949038777889 -0.000000826717 -673.949038806464 -0.000000028575 -673.949038810233 -0.000000003769 -673.949038810489 -0.000000000256 -673.949038810505 -0.000000000015 -673.949038811 8 6.704425618149e+02 -3.868349533356e+03 1.373806794253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783444 -13.979307 -9.952779 -9.918470 -9.908292 -9.902774 -9.902160 -9.899891 -9.897684 -9.897216 -9.896791 -9.887352 -9.885592 -9.884666 -9.882007 -9.880776 -0.959319 -0.834023 -0.771538 -0.724996 -0.713049 -0.675665 -0.659894 -0.638021 -0.614495 -0.569947 -0.564086 -0.540083 -0.531940 -0.506040 -0.478533 -0.449133 -0.433625 -0.425922 -0.417250 -0.409975 -0.399413 -0.382871 -0.378789 -0.363515 -0.357302 -0.352777 -0.340629 -0.336980 -0.336012 -0.324077 -0.321257 -0.318281 -0.307631 -0.295442 -0.286258 -0.281114 -0.278010 -0.264878 -0.261739 -0.248655 -0.202107 -0.183897 -0.154656 -0.023916 -0.015239 0.039260 0.081483 0.081919 0.100492 0.101932 0.111019 0.112018 0.119842 0.123088 0.128500 0.143062 0.148116 0.149501 0.152804 0.161781 0.165527 0.173419 0.177460 0.180526 0.182306 0.187296 0.189974 0.200107 0.206824 0.213854 0.218853 0.221452 0.226747 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85944 0.94752 0.90039 1.07185 1.10650 1.27437 0.27891 0.38057 0.49368 1.15940 0.83085 0.82808 0.78314 1.10827 0.89518 1.00299 0.30416 0.03832 0.15536 1.17439 0.81405 0.72514 0.60198 0.89257 0.88547 0.79823 0.15020 0.00402 0.01117 1.17430 0.81398 0.71840 0.62663 0.85216 0.86799 0.90630 0.05129 0.04075 0.14204 1.17429 0.81418 0.72125 0.65030 0.89998 0.88628 0.87264 0.17740 0.16430 0.09461 1.17427 0.81416 0.71915 0.67072 0.87645 0.89417 0.89733 0.12511 0.14654 0.20046 1.17440 0.81378 0.75203 0.44904 0.88312 0.91613 0.77643 -0.03146 -0.21122 0.13461 1.17427 0.81422 0.72299 0.62675 0.90907 0.88104 0.87670 0.16123 0.09844 0.12089 1.17436 0.81418 0.73215 0.62647 0.87119 0.82693 0.92427 0.15458 0.04820 0.19850 1.17422 0.81418 0.72119 0.65505 0.88688 0.88740 0.91317 0.11885 0.16314 0.16474 1.17433 0.81380 0.74900 0.44681 0.88405 0.91292 0.80460 -0.07049 -0.01615 0.17231 1.17428 0.81429 0.73404 0.69417 0.89537 0.84908 0.93400 0.19347 0.13163 0.22248 1.17432 0.81405 0.74598 0.55070 0.90002 0.92909 0.80439 0.07342 0.17604 0.25804 1.17444 0.81384 0.76973 0.36457 0.92082 0.78571 0.82648 -0.00237 0.00875 0.18532 1.17440 0.81413 0.75269 0.52232 0.90512 0.92132 0.78216 0.05925 0.08390 0.22244 1.17431 0.81414 0.74234 0.54701 0.90456 0.90639 0.82920 0.17453 0.07778 0.26801 0.51383 0.29169 0.51368 0.27479 0.51830 0.27124 0.51342 0.29372 0.51664 0.26737 0.51348 0.27620 0.51387 0.29932 0.51156 0.25983 0.51045 0.32511 0.51703 0.27543 0.50931 0.25270 0.51120 0.25184 0.50864 0.30384 0.51589 0.25021 0.51346 0.26650 0.51887 0.25850 0.51682 0.26213 0.51381 0.27089 0.48565 0.16140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 -0.445551 -0.105759 -0.057230 -0.193862 -0.455213 -0.518352 0.343157 -0.385590 -0.370826 -0.498822 0.128817 -0.642816 -0.426053 0.152710 -0.237727 -0.438260 0.194482 0.211531 0.210459 0.192867 0.215985 0.210313 0.186803 0.228608 0.164435 0.207544 0.237991 0.236959 0.187522 0.233902 0.220043 0.222637 0.221049 0.215298 0.352951 0.00000 -3.64826183e-02 -1.64310815e-01 -3.87464050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0927 -0.4176 -0.0985 0.4390 -82.1948 -93.8331 -96.8571 -0.0648 4.4565 0.5031 8.7668 -2.8714 -5.8954 -0.0648 4.4565 0.5031 91.0306 -13.1394 -0.4163 8.7812 11.3110 30.3035 5.0459 3.7809 -0.2224 2.0438 -2451.5123 -1375.0359 -476.5050 91.3282 107.7785 -16.6009 -0.0258 -11.1786 3.5535 -660.8698 -526.6122 -319.6815 22.7501 2.7402 19.7588 0 -673.9490388 9.784E-9 3.562E-5 6.5179384,-2.1348211,-4.3831173,-0.0481642,3.3132857,0.3740445 C01[X(C14H19N1O1)] -0.0364826 -0.1643108 -0.0387464 @ -0.000060936 -0.000123993 -0.000004489 -0.000021412 -0.000009244 0.000008127 0.000019416 -0.000058618 -0.000009981 -0.000022463 0.000001219 -0.000002518 0.000042092 0.000010517 0.000033075 -0.000008610 0.000024099 0.000006154 -0.000015520 -0.000013262 -0.000007042 0.000004206 0.000023917 -0.000044183 0.000021385 0.000014295 -0.000004626 0.000020418 0.000072573 0.000022352 0.000098995 -0.000059058 0.000046167 -0.000009944 -0.000021339 -0.000042690 -0.000106577 0.000025152 -0.000022110 0.000022369 0.000186330 -0.000018875 0.000076693 0.000045790 0.000029006 -0.000013461 -0.000048704 -0.000004552 -0.000013604 -0.000008738 -0.000007955 -0.000000348 0.000000479 -0.000020242 0.000030259 -0.000028215 0.000016082 -0.000016731 -0.000004056 -0.000016223 -0.000005686 0.000028673 -0.000009058 0.000001010 -0.000021662 -0.000027149 -0.000013739 -0.000017870 0.000021535 0.000025386 -0.000003909 0.000023720 -0.000025690 -0.000012152 0.000000579 0.000006496 0.000009084 0.000032379 -0.000049622 -0.000024147 -0.000014849 -0.000001902 -0.000008990 -0.000005031 -0.000009590 -0.000005872 -0.000016410 0.000012883 0.000028962 0.000002337 -0.000006895 0.000007391 0.000029957 -0.000019710 -0.000018704 -0.000003102 0.000004706 0.000006535 0.000011244 0.000029525 -0.000003761 0.000021298 0.000006602 0.000007278 -0.000022928 198.15589999999992 AuxInfo=1/0/N:12,15,8,13,5,16,10,6,9,7,4,11,3,14,2,1/CRV:2.3,4.3,6.3,10.3,12.3,14.3/rA:35ONCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s5;s2s8;s6;s7s10;s2;s7;s1s11;s13;s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000126571 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:12,15,8,13,5,16,10,6,9,7,4,11,3,14,2,1/CRV:2.3,4.3,6.3,10.3,12.3,14.3/rA:35ONCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s5;s2s8;s6;s7s10;s2;s7;s1s11;s13;s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25826.inp" -scrdir="/scratch/" chk=000126571-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 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 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 2 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 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| 0.000192 0.000037 0.020890 0.005961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.184846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.1510964171 198 460 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:12,15,8,13,5,16,10,6,9,7,4,11,3,14,2,1/CRV:2.3,4.3,6.3,10.3,12.3,14.3/rA:35ONCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s5;s2s8;s6;s7s10;s2;s7;s1s11;s13;s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.282359 0.000000 5.094689 1.492398 0.000000 4.982521 2.521511 1.558308 0.000000 6.203180 2.933182 2.541715 1.551581 0.000000 4.274832 2.514820 1.543973 2.515506 3.891932 0.000000 3.710742 3.187572 2.579608 1.540648 2.600379 2.900292 0.000000 6.323164 2.500423 2.950378 2.543445 1.540752 4.359180 3.205575 0.000000 6.400176 1.485302 2.477547 2.947712 2.515054 3.849305 3.790185 1.537427 0.000000 2.776064 2.980682 2.541245 3.029434 4.419264 1.540213 2.580145 4.659886 4.338815 0.000000 2.405856 3.369873 2.911527 2.577068 3.847919 2.538167 1.422884 4.185673 4.379348 1.518620 0.000000 5.892948 1.478294 2.478703 3.857228 4.323543 2.961235 4.504177 3.807087 2.432438 3.509772 4.367116 0.000000 4.207465 4.367455 3.889441 2.566887 3.025321 4.310134 1.421406 3.629005 4.637801 3.866775 2.451639 5.761685 0.000000 1.415033 4.616257 4.322363 3.867728 4.988841 3.838616 2.444095 5.219519 5.549754 2.529772 1.419498 5.539083 2.793354 0.000000 3.737832 5.391718 5.034997 3.872311 4.402751 5.179630 2.467439 4.802772 5.764714 4.363200 2.845680 6.692052 1.409053 2.427059 0.000000 2.466514 5.504828 5.221239 4.395062 5.236441 5.000701 2.855214 5.500150 6.166214 3.848301 2.479217 6.605680 2.443325 1.411171 1.411178 0.000000 6.146205 2.150601 1.125168 2.170198 2.786786 2.179842 3.506135 3.354574 2.759874 3.505419 3.965918 2.775638 4.717243 5.385190 5.959410 6.249648 0.000000 5.419464 3.431076 2.142263 1.112323 2.160145 2.746553 2.144815 3.478447 3.883396 3.484610 3.100743 4.612350 2.973837 4.329620 4.247340 4.811138 2.360950 0.000000 6.490712 3.957339 3.518266 2.210320 1.104310 4.716602 2.826097 2.194312 3.487154 5.079629 4.223030 5.386170 2.710936 5.160748 4.043377 5.114936 3.791591 2.555359 0.000000 7.094494 3.301464 2.783167 2.169323 1.110048 4.197892 3.521388 2.173656 2.759614 5.041999 4.699076 4.488959 4.030196 5.934238 5.431425 6.260314 2.560401 2.399601 1.771865 0.000000 4.873653 2.841764 2.204323 3.493586 4.729748 1.105081 3.975812 5.043524 4.227890 2.184890 3.489245 2.704161 5.393515 4.688562 6.229083 5.945391 2.504663 3.701269 5.646732 4.889617 0.000000 4.588437 3.446424 2.154419 2.666075 4.124058 1.107945 3.088814 4.926662 4.626058 2.181980 2.875897 3.976428 4.379367 4.095621 5.256151 5.151601 2.480198 2.431771 4.806843 4.325699 1.772814 0.000000 7.353680 3.448997 3.952474 3.511330 2.191296 5.416407 4.202406 1.106911 2.173045 5.766004 5.253463 4.600355 4.399588 6.219750 5.537010 6.363526 4.170954 4.321085 2.533092 2.513000 6.054341 5.948143 0.000000 5.666112 2.776274 3.349097 2.812134 2.181452 4.521458 2.898675 1.105742 2.170228 4.444801 3.755450 4.104234 3.127138 4.560517 4.083475 4.721922 4.031435 3.843812 2.543038 3.092393 5.278635 5.148955 1.788900 0.000000 7.321493 2.160970 2.795365 3.383246 2.795547 4.228766 4.533437 2.178756 1.124847 5.033748 5.204016 2.733970 5.400217 6.468532 6.633280 7.107913 2.603403 4.096158 3.792148 2.571971 4.469475 4.884031 2.474414 3.093109 0.000000 6.742821 2.107765 3.415471 3.943974 3.482860 4.620409 4.550970 2.182436 1.106489 4.902670 4.980526 2.605891 5.314235 6.004625 6.293537 6.606418 3.757713 4.937457 4.343908 3.782720 4.880265 5.511765 2.523295 2.488527 1.794990 0.000000 2.930834 2.748161 2.885125 3.601958 4.771791 2.180851 3.178226 4.650837 4.119085 1.108051 2.143058 3.011227 4.401387 2.913343 4.823106 4.225048 3.871388 4.274999 5.511310 5.423873 2.474033 3.092301 5.723212 4.347731 4.908358 4.447027 0.000000 2.477957 4.033847 3.502468 3.954947 5.420710 2.191392 3.390838 5.752366 5.427277 1.105391 2.156993 4.366528 4.547848 2.696937 4.822581 4.071653 4.345819 4.206316 6.016720 6.011119 2.565641 2.485427 6.859228 5.509699 6.081551 5.970886 1.767640 0.000000 6.810038 2.177272 2.774496 4.234177 4.598974 3.323857 5.163329 4.247888 2.814463 4.240309 5.158935 1.120658 6.439739 6.424843 7.488379 7.491540 2.601369 4.808531 5.701434 4.489509 2.881344 4.166598 4.920050 4.780178 2.647651 3.106709 3.920827 5.028840 0.000000 5.328227 2.138569 2.786479 4.205855 4.986836 2.650439 4.615686 4.619889 3.394775 2.998978 4.145743 1.102570 5.948882 5.215551 6.733644 6.428827 3.221711 4.875899 6.008599 5.237487 2.156952 3.697725 5.515385 4.761477 3.783272 3.573143 2.403518 3.659184 1.799772 0.000000 6.352515 2.114012 3.422548 4.634658 4.872714 3.978946 5.157242 4.020171 2.591965 4.276811 5.014598 1.104657 6.294708 6.048129 7.145383 7.045024 3.754882 5.502248 5.893969 5.092483 3.742314 5.028929 4.661335 4.211898 2.973103 2.275369 3.568154 5.133342 1.798799 1.780150 0.000000 5.301833 4.754907 4.257959 2.767074 2.709684 4.946546 2.184288 3.467804 4.720864 4.758941 3.445995 6.215898 1.094375 3.887614 2.159981 3.426045 4.902489 3.050879 2.028636 3.632451 6.024525 4.949198 4.020009 3.130660 5.352004 5.441206 5.291168 5.501875 6.784808 6.560810 6.729062 0.000000 4.634136 6.340526 6.011145 4.742257 5.041870 6.242482 3.457149 5.431649 6.553616 5.458647 3.941162 7.681339 2.176092 3.423197 1.095520 2.174363 6.884701 5.053764 4.477199 6.050782 7.303865 6.273054 6.011133 4.688707 7.402951 7.045221 5.898113 5.894030 8.468838 7.778762 8.085207 2.485058 0.000000 2.724735 6.507584 6.284914 5.493075 6.302480 5.973984 3.953233 6.501870 7.171712 4.715803 3.471337 7.542310 3.442589 2.186083 2.186040 1.098050 7.325854 5.884862 6.126043 7.338524 6.866103 6.114556 7.323015 5.654903 8.146427 7.534318 5.011028 4.776900 8.469136 7.300109 7.921769 4.335554 2.515905 0.000000 0.989181 6.183626 6.032295 5.802267 6.951449 5.253294 4.426643 7.047259 7.227717 3.762763 3.244665 6.817658 4.667764 1.987180 3.910152 2.510641 7.093286 6.222603 7.132998 7.891130 5.858661 5.518022 8.034279 6.300892 8.187551 7.520329 3.874857 3.420770 7.763016 6.261214 7.212775 5.744510 4.635464 2.343115 0.000000 C14H19NO 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 0 198.15589999999992 AuxInfo=1/0/N:12,15,8,13,5,16,10,6,9,7,4,11,3,14,2,1/CRV:2.3,4.3,6.3,10.3,12.3,14.3/rA:35ONCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s4;s5;s2s8;s6;s7s10;s2;s7;s1s11;s13;s14s15;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8457409 0.4466267 0.3440522 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8562 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.56D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.652134122708 -673.732473660688 -0.080339537980 -673.928903840993 -0.196430180305 -673.938030641196 -0.009126800203 -673.948179007162 -0.010148365966 -673.948917004197 -0.000737997035 -673.948945352092 -0.000028347895 -673.948949092983 -0.000003740890 -673.949045133272 -0.000096040289 -673.949045459497 -0.000000326225 -673.949045583793 -0.000000124296 -673.949045701591 -0.000000117798 -673.949045708186 -0.000000006595 -673.949045708513 -0.000000000327 -673.949045708593 -0.000000000080 -673.949045708609 -0.000000000015 -673.949045709 16 6.704425348847e+02 -3.868349442558e+03 1.373806765547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024970. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 2.66D+02 6.82D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 7.06D+01 1.55D+00. 105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.12D-01 3.60D-02. 105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 5.91D-05 6.19D-04. 55 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 5.08D-09 7.01D-06. 4 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 5.05D-13 7.79D-08. 2 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 4.64D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 481 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.229 1.964 165.502 -12.326 1.593 112.511 295.329 -3.076 312.656 -39.651 11.075 196.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2480.100S Sat Jul 1 00:58:54 2017 -18.78344 -13.97931 -9.95278 -9.91847 -9.90829 -9.90277 -9.90216 -9.89989 -9.89768 -9.89722 -9.89679 -9.88735 -9.88559 -9.88467 -9.88201 -9.88078 -0.95932 -0.83402 -0.77154 -0.72500 -0.71305 -0.67566 -0.65989 -0.63802 -0.61450 -0.56995 -0.56409 -0.54008 -0.53194 -0.50604 -0.47853 -0.44913 -0.43362 -0.42592 -0.41725 -0.40998 -0.39941 -0.38287 -0.37879 -0.36352 -0.35730 -0.35278 -0.34063 -0.33698 -0.33601 -0.32408 -0.32126 -0.31828 -0.30763 -0.29544 -0.28626 -0.28111 -0.27801 -0.26488 -0.26174 -0.24865 -0.20211 -0.18390 -0.15465 -0.02392 -0.01524 0.03926 0.08148 0.08192 0.10049 0.10193 0.11102 0.11202 0.11984 0.12309 0.12850 0.14306 0.14812 0.14950 0.15280 0.16178 0.16553 0.17342 0.17746 0.18053 0.18231 0.18730 0.18997 0.20011 0.20682 0.21385 0.21885 0.22145 0.22675 0.23802 0.24365 0.24610 0.25575 0.26186 0.26901 0.28798 0.29020 0.29384 0.30775 0.31619 0.32633 0.32810 0.34593 0.34820 0.35702 0.36116 0.36326 0.37391 0.37650 0.38388 0.39077 0.39226 0.40037 0.40559 0.41417 0.42736 0.43871 0.44331 0.44973 0.45502 0.46043 0.47931 0.48753 0.49183 0.50558 0.51129 0.53409 0.54075 0.54923 0.56039 0.57785 0.59648 0.62070 0.63482 0.63927 0.67385 0.67603 0.68938 0.71270 0.74355 0.75168 0.78495 0.80223 0.81726 0.85621 0.86362 0.88395 0.90984 0.92946 0.95331 0.96085 0.97392 0.97747 0.98195 1.00772 1.02606 1.02969 1.05416 1.05935 1.07052 1.08184 1.09740 1.11870 1.15131 1.15869 1.16883 1.17680 1.18397 1.20531 1.22365 1.23304 1.27182 1.28133 1.31118 1.33435 1.35753 1.42714 1.47879 1.48996 1.54171 1.60666 1.73474 22.33189 22.50999 22.56519 22.59256 22.60331 22.62501 22.63635 22.65919 22.69071 22.69511 22.69875 22.73686 22.74622 22.81826 31.57153 41.52885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 -0.445543 -0.105724 -0.057313 -0.193832 -0.455223 -0.518318 0.343175 -0.385609 -0.370841 -0.498867 0.128846 -0.642787 -0.426048 0.152647 -0.237732 -0.438235 0.194477 0.211529 0.210462 0.192870 0.215987 0.210320 0.186807 0.228612 0.164439 0.207551 0.238003 0.236964 0.187516 0.233892 0.220040 0.222638 0.221052 0.215292 0.352953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.092590 -0.105724 0.137164 0.017697 -0.051891 -0.092011 0.343175 0.029811 0.001149 -0.023900 0.128846 -0.001339 -0.203410 0.152647 -0.016680 -0.222942 0.00000 -3.78513963e-02 1.64620466e-01 3.60129736e-02 1.81229051e+02 1.96367928e+00 1.65502018e+02 -1.23255045e+01 1.59306886e+00 1.12510516e+02 -15.5514 -9.3293 0.0007 0.0009 0.0009 7.7298 52.1802 68.7248 108.9539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.1102 68.7027 108.9478 180.4387 196.9762 218.4812 229.2472 258.4337 284.8412 303.6801 344.9169 363.0906 371.6844 381.0297 394.9635 451.3749 472.6646 487.0837 506.7404 518.8785 525.7586 565.2627 593.5575 652.1629 690.1545 729.8869 774.0809 784.1680 795.8710 832.7038 856.4319 866.1671 873.1629 881.5033 917.6990 948.8859 962.5512 993.8554 999.7849 1039.6034 1052.3634 1082.3358 1086.7882 1089.9715 1108.6441 1121.3793 1122.3764 1154.6755 1164.3916 1169.8419 1176.5120 1178.0763 1207.7544 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