Gaussian 09 GINC-KIMIK2063 CBGUSER 000234517 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.17139999999984 0 1 AuxInfo=1/0/N:20,10,11,14,15,8,9,12,13,19,18,16,17,6,5,3,4,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1/rA:39O1O1NNN2N2NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s4;s4;s12;s13s14;s3s5;s4s5s6;s7s16;s6s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13223.inp" -scrdir="/scratch/" chk=000234517.chk nprocshared=4 mem=3GB #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 000234517 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 18 19 20 20 20 7 7 8 9 16 12 13 17 16 17 17 19 18 10 21 22 11 23 24 11 25 26 27 28 14 29 30 15 31 32 15 33 34 35 36 18 19 20 37 38 39 1.2269 1.2309 1.4904 1.4999 1.3613 1.4916 1.4904 1.3619 1.3916 1.3767 1.4134 1.3378 1.4262 1.5372 1.1092 1.1204 1.5365 1.1113 1.1124 1.539 1.1051 1.1036 1.1054 1.103 1.5375 1.1119 1.1121 1.5377 1.1116 1.1121 1.5419 1.1053 1.1033 1.1051 1.1033 1.4479 1.4446 1.4874 1.1006 1.1051 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 8 9 12 12 13 16 17 1 1 2 3 3 3 10 10 21 3 3 3 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 4 4 4 14 14 29 4 4 4 15 15 31 12 12 12 15 15 33 13 13 13 14 14 35 3 3 5 4 4 5 7 7 16 6 6 18 19 19 19 37 37 38 3 3 3 4 4 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 16 16 13 17 17 17 19 2 18 18 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 5 18 18 5 6 6 16 19 19 18 20 20 37 38 39 38 39 39 111.3191 127.3457 121.3341 112.9053 123.5147 123.4823 117.6131 117.5547 121.9467 119.4825 118.5615 105.2338 110.5079 109.8988 112.3394 111.2736 107.6012 105.7507 109.8887 109.3124 112.5251 112.2507 107.0991 106.2301 110.864 111.0571 110.7307 111.5298 106.5009 106.4673 110.7148 111.3357 110.5676 111.3443 106.4751 104.9857 109.884 109.8229 112.7163 112.4992 106.9385 105.0741 110.2714 109.3547 112.6541 112.4191 107.0651 107.0735 110.598 111.1546 110.4888 111.148 106.4264 107.0219 110.6381 111.1834 110.4851 111.1056 106.4565 113.5997 126.3046 119.9732 118.7322 117.161 124.0921 123.7227 119.5912 116.4744 122.06 116.1452 121.7867 112.674 111.0608 111.5443 108.2874 107.8188 105.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 17 17 16 16 19 19 17 17 1 1 2 2 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 3 3 5 5 7 7 16 16 6 6 6 18 18 18 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 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 17 17 17 17 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 10 21 22 10 21 22 11 23 24 11 23 24 5 18 5 18 14 29 30 14 29 30 15 31 32 15 31 32 5 6 5 6 3 18 4 6 4 5 18 20 16 19 16 19 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 15 33 34 15 33 34 15 33 34 14 35 36 14 35 36 14 35 36 13 35 36 13 35 36 13 35 36 7 19 7 19 6 20 6 20 37 38 39 37 38 39 -13.2853 -134.7821 106.6146 167.105 45.6082 -72.9951 -0.291 -121.9804 120.7552 179.3457 57.6563 -59.608 -175.8812 0.062 4.5444 -179.5123 -5.7772 -127.2385 115.3934 177.7089 56.2476 -61.1205 -5.1012 -126.7498 115.7784 171.4139 49.7654 -67.7064 176.6815 -1.9817 0.5322 -178.131 168.2343 -7.9921 175.9815 -5.4548 -171.7329 9.6826 -0.1236 178.8573 -157.588 27.8916 23.5008 -151.0196 21.4855 -98.8782 142.928 141.7814 21.4177 -96.7761 -97.4995 142.1368 23.943 13.8163 -106.4116 135.3448 133.7917 13.5638 -104.6797 -105.3049 134.4672 16.2237 -21.9807 98.3421 -143.5038 98.4693 -141.2078 -23.0538 -143.1201 -22.7972 95.3569 14.3199 -106.1178 135.8894 133.9081 13.4705 -104.5223 -105.0765 134.4858 16.493 13.9234 -106.5011 135.4249 134.0043 13.5799 -104.4941 -104.9193 134.6563 16.5823 -17.7568 102.7652 -139.3074 102.7505 -136.7276 -18.8001 -139.3305 -18.8085 99.1189 26.0271 -159.2956 -158.2648 16.4126 162.5923 -16.3315 -12.3173 168.759 3.9815 125.6691 -117.4506 -177.0346 -55.347 61.5333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11084 LenP2D= 35310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.23D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00259 0.00404 0.00422 0.00450 0.00859 0.00887 0.01277 0.01493 0.01574 0.01848 0.01941 0.02061 0.02198 0.02392 0.02413 0.02886 0.02936 0.03027 0.03653 0.04078 0.04513 0.04779 0.04838 0.05104 0.05119 0.05146 0.05468 0.05486 0.05758 0.05775 0.06028 0.06077 0.06162 0.06683 0.06734 0.06801 0.06822 0.06847 0.07263 0.07389 0.08201 0.08238 0.08250 0.08263 0.08850 0.08937 0.09119 0.09611 0.09873 0.11265 0.11287 0.15713 0.16035 0.16084 0.20791 0.20857 0.21670 0.21755 0.23960 0.24678 0.24711 0.24912 0.24972 0.24990 0.25043 0.25123 0.25220 0.27130 0.27184 0.27203 0.27331 0.27953 0.28151 0.31169 0.31530 0.31777 0.32224 0.32343 0.32365 0.32374 0.32419 0.32448 0.32556 0.32711 0.32787 0.32876 0.33052 0.33102 0.33115 0.33172 0.33185 0.33314 0.33328 0.33372 0.33416 0.33605 0.33702 0.34556 0.36309 0.39661 0.42787 0.43069 0.47678 0.48634 0.52046 0.53291 0.55853 0.59876 0.75392 0.91687 RFO step: Lambda=-3.30292713D-07. 1 2 3 0.00158552 0.00000153 0.00000000 0.00000118 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.46245 2.47106 2.80706 2.82039 2.58651 2.80617 2.80161 2.58096 2.59366 2.58163 2.62640 2.56491 2.73245 2.92014 2.08931 2.08985 2.91863 2.08384 2.09196 2.92815 2.08981 2.08365 2.08880 2.08398 2.92415 2.08296 2.09293 2.92464 2.08563 2.09398 2.93281 2.08943 2.08396 2.08930 2.08402 2.74773 2.71495 2.85597 2.07916 2.08392 2.08745 1.94997 2.22034 2.10196 1.97187 2.15798 2.15316 2.05393 2.04079 2.13375 2.08812 2.06056 1.80636 1.92961 1.92558 1.97380 1.95667 1.87237 1.80619 1.92275 1.91546 1.99188 1.95627 1.87086 1.79639 1.92899 1.94982 1.92426 1.97469 1.88912 1.80200 1.92547 1.95308 1.92081 1.97389 1.88802 1.79755 1.92772 1.92246 1.98834 1.95483 1.87289 1.80087 1.92388 1.92349 1.98950 1.95382 1.87225 1.80808 1.92025 1.95576 1.92130 1.97218 1.88580 1.80657 1.92030 1.95663 1.92137 1.97212 1.88631 2.01264 2.18231 2.08614 2.05361 2.02967 2.19979 2.12837 2.08781 2.05917 2.11158 2.01645 2.15430 1.88826 1.93745 1.95189 1.92291 1.91660 1.84690 -0.23725 -2.35580 1.85909 2.74489 0.62634 -1.44195 -0.18797 -2.32430 1.90288 3.10080 0.96447 -1.09153 -2.88333 0.18800 0.08635 -3.12551 -0.20903 -2.33867 1.87871 2.95210 0.82246 -1.24335 -0.19638 -2.32738 1.89251 2.92574 0.79474 -1.26855 3.13685 0.01145 0.01679 -3.10861 2.98797 -0.08752 3.09568 -0.06387 -3.03883 0.12050 -0.02124 3.07729 -2.56015 0.71836 0.62213 -2.38255 0.56268 -1.49189 2.68670 2.65121 0.59664 -1.50796 -1.51232 2.71629 0.61169 0.53457 -1.51744 2.66277 2.62418 0.57217 -1.53080 -1.52813 2.70305 0.60008 -0.68338 1.37189 -2.79755 1.37452 -2.85339 -0.73964 -2.79046 -0.73519 1.37857 0.52649 -1.52695 2.65787 2.61470 0.56126 -1.53710 -1.53872 2.69103 0.59267 0.51898 -1.53375 2.64981 2.60527 0.55254 -1.54708 -1.54890 2.68156 0.58194 -0.65481 1.39718 -2.77526 1.39790 -2.83331 -0.72256 -2.77520 -0.72322 1.38753 0.38197 -2.89439 -2.83263 0.17421 2.89216 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0.00012 -0.00055 -0.00015 -0.00014 0.00011 0.00014 0.00010 -0.00013 0.00007 0.00009 -0.00008 0.00003 -0.00004 0.00009 0.00007 -0.00008 0.00002 0.00007 -0.00008 0.00007 -0.00012 0.00007 -0.00009 0.00006 0.00026 -0.00010 0.00006 -0.00002 0.00005 0.00001 -0.00005 0.00019 0.00002 0.00017 -0.00013 -0.00004 -0.00008 0.00003 -0.00004 -0.00013 0.00017 -0.00019 0.00018 0.00002 0.00031 -0.00027 -0.00005 -0.00006 0.00012 0.00006 -0.00031 0.00024 -0.00004 -0.00033 -0.00020 0.00027 -0.00034 0.00039 0.00017 -0.00019 -0.00030 0.00017 -0.00010 0.00026 0.00012 0.00002 0.00003 0.00010 -0.00023 0.00025 -0.00015 -0.00005 0.00009 0.00007 -0.00029 0.00034 -0.00015 0.00003 -0.00005 0.00009 0.00010 -0.00016 0.00000 0.00007 -0.00017 0.00015 -0.00003 -0.00005 0.00003 0.00025 -0.00042 0.00017 -0.00019 0.00013 0.00004 0.00015 0.00001 -0.00016 0.00007 0.00006 -0.00012 0.00001 0.00001 0.00001 -0.00013 0.00005 0.00004 -0.00174 -0.00208 -0.00215 -0.00065 -0.00099 -0.00106 0.00113 0.00146 0.00140 0.00010 0.00044 0.00038 -0.00039 -0.00037 0.00078 0.00080 0.00040 0.00065 0.00075 0.00003 0.00028 0.00038 -0.00021 0.00012 0.00020 0.00016 0.00049 0.00057 -0.00046 0.00102 -0.00087 0.00060 -0.00012 -0.00011 0.00200 0.00037 -0.00169 -0.00008 -0.00047 -0.00026 0.00110 0.00106 0.00113 0.00109 0.00160 0.00227 0.00200 0.00186 0.00253 0.00226 0.00183 0.00249 0.00223 -0.00008 0.00028 0.00021 -0.00013 0.00023 0.00016 -0.00023 0.00013 0.00006 -0.00093 -0.00143 -0.00116 -0.00150 -0.00199 -0.00172 -0.00126 -0.00175 -0.00148 -0.00044 -0.00055 -0.00057 -0.00052 -0.00063 -0.00065 -0.00070 -0.00081 -0.00082 -0.00008 0.00000 -0.00001 -0.00015 -0.00007 -0.00008 -0.00030 -0.00022 -0.00023 0.00032 0.00014 0.00012 0.00032 0.00015 0.00013 0.00028 0.00010 0.00008 -0.00048 -0.00043 -0.00047 -0.00041 0.00079 0.00056 0.00072 0.00050 -0.00185 -0.00200 -0.00193 -0.00164 -0.00179 -0.00172 2.46264 2.47141 2.80691 2.82037 2.58650 2.80605 2.80147 2.58106 2.59345 2.58176 2.62618 2.56503 2.73191 2.91999 2.08917 2.08996 2.91876 2.08394 2.09183 2.92822 2.08989 2.08357 2.08883 2.08395 2.92425 2.08303 2.09285 2.92466 2.08570 2.09390 2.93288 2.08932 2.08402 2.08921 2.08409 2.74799 2.71485 2.85603 2.07914 2.08396 2.08745 1.94992 2.22052 2.10198 1.97204 2.15786 2.15312 2.05386 2.04082 2.13371 2.08800 2.06073 1.80617 1.92978 1.92560 1.97410 1.95640 1.87232 1.80613 1.92287 1.91552 1.99157 1.95651 1.87082 1.79606 1.92879 1.95010 1.92392 1.97507 1.88929 1.80181 1.92517 1.95325 1.92071 1.97415 1.88814 1.79757 1.92775 1.92256 1.98811 1.95508 1.87274 1.80082 1.92397 1.92356 1.98921 1.95416 1.87210 1.80811 1.92020 1.95584 1.92140 1.97202 1.88579 1.80664 1.92012 1.95678 1.92134 1.97207 1.88633 2.01289 2.18189 2.08630 2.05342 2.02979 2.19982 2.12853 2.08782 2.05901 2.11164 2.01651 2.15418 1.88827 1.93746 1.95190 1.92278 1.91665 1.84695 -0.23899 -2.35788 1.85694 2.74424 0.62535 -1.44301 -0.18684 -2.32284 1.90428 3.10091 0.96491 -1.09116 -2.88372 0.18763 0.08714 -3.12471 -0.20863 -2.33801 1.87946 2.95212 0.82274 -1.24297 -0.19659 -2.32726 1.89271 2.92590 0.79523 -1.26798 3.13639 0.01246 0.01592 -3.10801 2.98785 -0.08762 3.09767 -0.06350 -3.04052 0.12042 -0.02171 3.07703 -2.55904 0.71942 0.62326 -2.38146 0.56429 -1.48962 2.68870 2.65307 0.59916 -1.50570 -1.51049 2.71878 0.61392 0.53449 -1.51716 2.66299 2.62405 0.57240 -1.53064 -1.52836 2.70318 0.60014 -0.68432 1.37046 -2.79870 1.37303 -2.85538 -0.74136 -2.79171 -0.73693 1.37709 0.52604 -1.52750 2.65730 2.61418 0.56063 -1.53775 -1.53942 2.69023 0.59184 0.51891 -1.53375 2.64981 2.60513 0.55247 -1.54716 -1.54920 2.68134 0.58170 -0.65449 1.39732 -2.77514 1.39822 -2.83316 -0.72243 -2.77492 -0.72312 1.38761 0.38149 -2.89481 -2.83309 0.17379 2.89295 -0.20231 -0.11718 3.07074 -0.06850 2.04322 -2.18156 3.02907 -1.14240 0.91601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000027 0.007491 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.362059e-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 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 18 19 20 20 20 7 7 8 9 16 12 13 17 16 17 17 19 18 10 21 22 11 23 24 11 25 26 27 28 14 29 30 15 31 32 15 33 34 35 36 18 19 20 37 38 39 1.3031 1.3076 1.4854 1.4925 1.3687 1.485 1.4825 1.3658 1.3725 1.3661 1.3898 1.3573 1.446 1.5453 1.1056 1.1059 1.5445 1.1027 1.107 1.5495 1.1059 1.1026 1.1053 1.1028 1.5474 1.1023 1.1075 1.5477 1.1037 1.1081 1.552 1.1057 1.1028 1.1056 1.1028 1.454 1.4367 1.5113 1.1002 1.1028 1.1046 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 8 9 12 12 13 16 17 1 1 2 3 3 3 10 10 21 3 3 3 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 4 4 4 14 14 29 4 4 4 15 15 31 12 12 12 15 15 33 13 13 13 14 14 35 3 3 5 4 4 5 7 7 16 6 6 18 19 19 19 37 37 38 3 3 3 4 4 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 16 16 13 17 17 17 19 2 18 18 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 5 18 18 5 6 6 16 19 19 18 20 20 37 38 39 38 39 39 111.7251 127.2158 120.4335 112.9798 123.6434 123.3668 117.6818 116.9284 122.2547 119.6407 118.0616 103.4968 110.5582 110.3274 113.0902 112.1092 107.2789 103.4868 110.1652 109.748 114.1263 112.0861 107.1924 102.9255 110.523 111.7167 110.252 113.1411 108.2386 103.247 110.3214 111.9033 110.0544 113.0955 108.1756 102.9921 110.4504 110.1487 113.9236 112.0033 107.3084 103.1823 110.2302 110.2077 113.9901 111.9456 107.2719 103.5952 110.022 112.0566 110.0823 112.9978 108.0483 103.5088 110.025 112.1068 110.0863 112.9942 108.0774 115.3157 125.0373 119.5268 117.6629 116.2913 126.0384 121.9468 119.6226 117.9818 120.9845 115.5342 123.4321 108.1892 111.0077 111.8349 110.1749 109.813 105.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 17 17 16 16 19 19 17 17 1 1 2 2 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 3 3 5 5 7 7 16 16 6 6 6 18 18 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 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 17 17 17 17 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 10 21 22 10 21 22 11 23 24 11 23 24 5 18 5 18 14 29 30 14 29 30 15 31 32 15 31 32 5 6 5 6 3 18 4 6 4 5 18 20 16 19 16 19 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 15 33 34 15 33 34 15 33 34 14 35 36 14 35 36 14 35 36 13 35 36 13 35 36 13 35 36 7 19 7 19 6 20 6 20 37 38 39 37 38 -13.5935 -134.9773 106.518 157.2707 35.8869 -82.6178 -10.7698 -133.1724 109.0269 177.663 55.2603 -62.5403 -165.2026 10.7716 4.9475 -179.0783 -11.9766 -133.9956 107.6419 169.1426 47.1235 -71.2389 -11.2519 -133.3489 108.433 167.6325 45.5355 -72.6826 179.7282 0.6558 0.9619 -178.1104 171.1978 -5.0143 177.3692 -3.6593 -174.1119 6.9041 -1.2172 176.316 -146.6856 41.1588 35.6455 -136.51 32.2395 -85.479 153.9363 151.9034 34.1849 -86.3998 -86.6494 155.6322 35.0475 30.6284 -86.9428 152.5657 150.3542 32.7831 -87.7085 -87.5554 154.8734 34.3819 -39.1551 78.6033 -160.2876 78.7544 -163.4873 -42.3782 -159.8815 -42.1231 78.986 30.1656 -87.4876 152.2849 149.8111 32.1579 -88.0695 -88.1621 154.1847 33.9573 29.7355 -87.8773 151.8232 149.2712 31.6584 -88.6411 -88.7452 153.642 33.3426 -37.5176 80.0525 -159.0107 80.0936 -162.3364 -41.3996 -159.0074 -41.4374 79.4994 21.8851 -165.8361 -162.2976 9.9812 165.7088 -11.6238 -6.7555 175.9119 -3.8189 117.1822 -124.8836 173.6469 -65.352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.17139999999984 AuxInfo=1/0/N:20,10,11,14,15,8,9,12,13,19,18,16,17,6,5,3,4,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1/rA:39O1O1NNN2N2NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s4;s4;s12;s13s14;s3s5;s4s5s6;s7s16;s6s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.149143 0.000000 4.205624 2.976944 0.000000 6.231157 6.095868 4.656636 0.000000 4.751386 4.139335 2.303526 2.356407 0.000000 4.140012 4.627358 4.151094 2.368541 2.464587 0.000000 1.226922 1.230942 3.089979 5.489638 3.759038 3.698738 0.000000 4.009851 2.628012 1.490386 6.083636 3.743028 5.239270 3.050242 0.000000 5.702599 4.345303 1.499912 4.828521 2.700278 5.024136 4.569480 2.469095 0.000000 5.502005 4.090409 2.405870 6.942968 4.631672 6.460870 4.585203 1.537202 2.463735 0.000000 6.355339 4.813934 2.421079 6.362325 4.199292 6.418634 5.279992 2.460508 1.536465 1.539040 0.000000 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4.628052 6.848982 5.314612 6.691439 7.719818 2.765854 2.448488 4.255801 3.979576 1.789413 0.000000 6.440275 4.668134 2.863985 6.854542 4.695639 6.896090 5.335585 2.810773 2.189276 2.190299 1.105345 8.325260 6.615459 8.929009 8.105477 4.128849 6.050064 5.225757 6.537519 7.819226 3.885079 2.879180 2.448105 3.090150 3.092337 2.474446 0.000000 7.216082 5.847940 3.331272 6.870315 4.883425 7.190411 6.200526 3.404761 2.207329 2.226597 1.102797 8.342050 6.446143 8.854309 7.812550 4.574769 6.222543 5.826640 7.012443 8.366880 4.254635 3.967349 2.787312 2.448179 2.478559 2.738304 1.788412 0.000000 6.781428 6.924423 6.281243 2.136320 4.068247 2.646063 6.196520 7.560097 6.735758 8.588930 8.257635 1.102255 3.299227 2.234440 3.388803 5.008025 2.767906 4.945239 3.898780 4.503662 7.577976 7.943623 6.419797 6.551237 8.692650 9.595309 8.648573 8.869624 0.000000 7.139602 7.518041 6.352274 2.136529 4.153182 2.945510 6.637718 7.601301 6.689320 8.451855 8.200585 1.107530 3.127860 2.214776 2.940452 5.177628 2.914495 5.266606 4.258856 4.940435 7.508462 8.205969 6.569989 6.229975 8.329251 9.515602 8.795792 8.667890 1.779885 0.000000 7.365443 6.787061 4.456084 2.132519 2.643360 4.061945 6.385037 5.873016 3.976812 6.183501 5.420007 3.295134 1.103667 3.387379 2.236575 3.948648 2.749334 5.021548 5.014415 6.408145 6.238112 6.575263 3.675720 3.362782 6.124651 7.260727 6.015405 5.609360 4.179062 3.699538 0.000000 7.580647 6.718615 4.905549 2.135585 2.978752 4.179256 6.500467 6.389721 4.518386 6.888257 5.968206 3.134908 1.108085 2.944152 2.214705 4.270655 2.919299 5.223055 5.158862 6.497131 6.891015 6.836648 3.830031 4.306740 7.093138 7.896101 6.270287 6.305740 3.714060 3.991275 1.781051 0.000000 8.750214 8.402480 7.243935 2.854436 4.985186 4.652869 7.929826 8.687930 7.217101 9.445752 8.732209 2.188272 2.839682 1.105679 2.193078 6.221269 4.076526 6.628965 5.921309 6.790803 8.958677 9.087687 6.628219 6.960133 9.584345 10.474963 9.048221 9.147424 2.439877 3.087733 3.911804 2.935063 0.000000 9.285686 9.295645 7.950600 3.320452 5.646335 5.010740 8.618530 9.350733 7.945876 10.053270 9.474579 2.211826 3.412249 1.102782 2.227577 6.897342 4.599733 7.238804 6.365035 7.111172 9.466405 9.905021 7.547968 7.473997 10.001332 11.130812 9.965657 9.807693 2.791289 2.450628 4.251684 3.996317 1.787230 0.000000 8.949994 8.764065 6.719515 2.859873 4.647359 4.970580 8.156088 8.106597 6.388616 8.488077 7.823947 2.840719 2.188488 2.193079 1.105611 5.973040 4.070244 6.715199 6.227657 7.330331 8.299977 8.832776 6.106892 5.691365 8.299467 9.583128 8.453616 7.950688 3.911288 2.930324 2.439912 3.086425 3.090920 2.471805 0.000000 9.575667 9.016969 7.068486 3.319843 5.024925 5.647822 8.626991 8.535596 6.575425 8.900171 7.984950 3.413211 2.212709 2.227561 1.102817 6.395077 4.597862 7.246006 6.880536 8.053625 8.924849 9.114908 6.007074 6.068962 8.900500 9.952433 8.417751 8.109845 4.253099 3.993284 2.797627 2.448456 2.471541 2.740638 1.787533 0.000000 3.887436 5.162805 5.880077 4.630600 4.741903 2.447576 4.050655 6.509895 7.061449 7.897661 8.259667 4.523957 6.097182 6.031435 6.795275 4.603900 3.833078 3.467583 2.129018 1.100242 6.051311 6.719586 7.201142 7.124261 8.000993 8.687603 8.651163 9.127934 3.924574 4.398908 6.484509 6.507331 6.325143 6.512416 7.044067 7.797105 0.000000 2.560706 4.403438 5.306115 5.461077 4.851214 3.149647 3.139314 5.559102 6.650893 6.942358 7.612500 5.719549 6.818640 7.260883 7.731607 4.275220 4.362187 2.957710 2.166818 1.102761 4.870183 5.789890 7.040744 6.751585 6.976675 7.620528 8.059546 8.498658 5.354333 5.503693 6.934571 7.253671 7.658361 7.815173 7.864995 8.755965 1.806521 0.000000 2.548485 3.806235 5.368407 5.460349 4.860684 3.205301 2.840136 5.720851 6.723909 7.230687 7.707956 5.722126 6.810477 7.180611 7.789349 4.278622 4.376498 2.891213 2.178560 1.104629 5.285651 5.667176 6.885733 7.047403 7.520979 7.857762 7.931209 8.694695 5.112605 5.817123 7.113611 7.000362 7.323286 7.836717 8.160547 8.715805 1.804060 1.760808 0.000000 0.4808139 0.2342098 0.1639932 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= 231 231 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11103 LenP2D= 35367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.20D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -929.258807707257 -929.418188972145 -0.159381264888 -929.639807963451 -0.221618991306 -929.662717804757 -0.022909841307 -929.685846656158 -0.023128851401 -929.701017244193 -0.015170588035 -929.703068238124 -0.002050993930 -929.703235786926 -0.000167548802 -929.703258158159 -0.000022371233 -929.703359335284 -0.000101177124 -929.703359676883 -0.000000341599 -929.703360641588 -0.000000964705 -929.703361720800 -0.000001079212 -929.703361839602 -0.000000118801 -929.703361850538 -0.000000010937 -929.703361851392 -0.000000000853 -929.703361851460 -0.000000000068 -929.703361851472 -0.000000000012 -929.703361851 18 9.259178500405e+02 -5.387738457557e+03 1.922463318055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45653611e+00 -2.22280800e+00 8.11112263e-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 36 37 38 39 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017318498 0.085581666 0.048539215 0.058163719 -0.036084889 -0.071516546 0.014747206 -0.008269017 -0.002764712 -0.008332740 -0.003757260 0.000525486 -0.004221395 0.007735230 0.003452094 -0.020353936 -0.018974592 -0.003821203 -0.051674860 -0.036475107 0.015197722 0.002668762 0.004358367 -0.007675091 -0.011332475 0.002666749 0.000616579 0.006738086 -0.001080169 0.008886559 0.002613934 -0.007180126 -0.005718334 0.007988077 0.008325738 0.003851488 0.011387385 0.002055603 -0.001871217 -0.009057379 0.004207164 -0.003967522 -0.004576852 -0.009472583 0.001340125 -0.013110631 -0.006327645 -0.004042741 0.018992671 0.009488793 0.002835781 -0.021972095 -0.009259065 0.005617864 0.008797409 -0.004160400 -0.003444422 0.000755271 0.019565702 0.008530534 -0.000397848 -0.000583465 -0.002750223 -0.004826618 -0.004116302 0.009796326 0.000054307 0.001303091 0.004693915 0.002013189 0.002844719 -0.003625811 -0.001624142 0.000289064 0.000441117 -0.000022992 0.001089519 0.000286687 -0.000751351 0.001613099 -0.000228712 -0.000755076 -0.000282587 -0.000058226 0.000349362 -0.003916996 0.003429258 0.001294939 -0.000568097 -0.003701527 -0.000457076 0.003677620 -0.002577758 -0.000592405 0.000004775 0.003295811 0.001577712 0.000367397 0.000013026 0.000035016 0.000706797 0.000086375 0.001486424 0.000680703 0.000546472 0.000450108 -0.000581749 -0.000013494 -0.003759310 -0.006268837 -0.002541950 -0.000400242 0.000330929 -0.002000352 0.000787348 0.000466160 0.000337405 0.085581666 0.015584302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.729769203284 -929.729788810399 -0.000019607114 -929.729787790461 0.000001019937 -929.729788750524 -0.000000960063 -929.729787047815 0.000001702709 -929.729787430209 -0.000000382394 -929.729790422762 -0.000002992552 -929.729790674781 -0.000000252019 -929.729790676041 -0.000000001260 -929.729790676363 -0.000000000323 -929.729790676474 -0.000000000111 -929.729790676503 -0.000000000029 -929.729790677 12 9.254213278938e+02 -5.381689541222e+03 1.919700581176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770242 -18.769468 -14.183482 -14.040495 -14.033472 -13.992480 -13.992208 -9.999540 -9.996188 -9.965893 -9.951346 -9.937347 -9.935840 -9.935019 -9.934823 -9.910960 -9.909958 -9.909208 -9.909097 -9.883884 -1.075014 -0.930838 -0.917555 -0.894393 -0.858223 -0.813320 -0.764795 -0.724972 -0.722970 -0.679594 -0.677725 -0.663083 -0.631174 -0.592958 -0.574688 -0.549228 -0.547477 -0.523325 -0.517684 -0.493214 -0.486913 -0.470588 -0.459633 -0.452850 -0.448626 -0.436219 -0.410212 -0.399100 -0.387730 -0.387400 -0.386370 -0.381453 -0.372652 -0.367733 -0.366101 -0.361706 -0.350027 -0.338799 -0.335586 -0.321508 -0.319505 -0.318201 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0.92217 0.74811 0.95529 0.08525 0.05742 0.24027 1.17429 0.81423 0.72326 0.64277 0.91982 0.83996 0.90310 0.20558 0.07395 0.16208 1.17428 0.81424 0.72284 0.64139 0.84824 0.91262 0.90417 0.08365 0.19210 0.16592 1.17434 0.81425 0.73685 0.61925 0.76848 0.91093 0.94866 0.04676 0.12777 0.20943 1.17434 0.81425 0.73647 0.61976 0.90289 0.78386 0.94222 0.07767 0.08730 0.21809 1.17429 0.81425 0.72372 0.63677 0.90222 0.84047 0.91885 0.16635 0.06345 0.21199 1.17429 0.81425 0.72383 0.63609 0.84896 0.88394 0.92835 0.08365 0.12586 0.23207 1.17437 0.81405 0.77478 0.23696 0.86829 0.90207 0.79092 -0.06195 0.08356 0.18752 1.17436 0.81431 0.78044 0.26626 0.87687 0.87329 0.80812 0.02618 0.21366 0.19084 1.17417 0.81404 0.74188 0.39111 0.81247 0.87685 0.93886 -0.02339 0.00152 0.22087 1.17450 0.81389 0.77519 0.36257 0.87372 0.91981 0.73331 0.08418 -0.06676 0.17243 1.17418 0.81427 0.72687 0.71210 0.95745 0.85371 0.92829 0.22863 0.14151 0.22108 0.51444 0.24260 0.50659 0.21393 0.51298 0.23670 0.51226 0.25677 0.51397 0.26529 0.51317 0.25199 0.51372 0.25809 0.51358 0.25718 0.51230 0.23306 0.51315 0.25570 0.51215 0.24063 0.51323 0.25711 0.51390 0.26215 0.51360 0.25541 0.51395 0.26282 0.51369 0.25624 0.50835 0.25271 0.50399 0.23842 0.50397 0.25402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.228642 -0.248604 -0.136384 -0.113399 -0.104855 -0.089631 0.007852 -0.378745 -0.353845 -0.459042 -0.459448 -0.356703 -0.356839 -0.452356 -0.451300 0.229430 -0.024344 0.051610 0.157149 -0.758092 0.242964 0.279472 0.250321 0.230976 0.220740 0.234839 0.228190 0.229234 0.254641 0.231153 0.247219 0.229667 0.223952 0.230981 0.223224 0.230069 0.238941 0.257592 0.242013 0.00000 -1.53193386e+00 -2.19601596e+00 8.34516837e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8938 -5.5817 0.2121 6.8090 -108.1645 -117.7062 -118.9705 -13.2822 4.4917 0.2689 6.7826 -2.7591 -4.0234 -13.2822 4.4917 0.2689 -72.9944 -31.0620 0.5202 -20.8397 -74.4449 1.1801 -4.5724 -6.7852 -5.8870 -1.5534 -5250.3898 -2635.6919 -355.5060 -177.8481 -92.0939 -141.7119 -206.7989 -118.8881 -184.6077 -1438.7578 -989.2411 -503.3405 -57.1526 -53.1042 -19.1558 0 -929.7297907 4.74E-9 6.38E-5 5.0426865,-2.0513582,-2.9913283,-9.8749654,3.3394346,0.1999155 C01 [X(C13H19N5O2)] -1.5319339 -2.196016 0.0834517 @ -0.000001376 0.000054058 0.000055229 0.000125227 -0.000046583 -0.000181047 0.000070727 0.000053588 0.000085736 -0.000051564 -0.000081560 0.000046352 0.000068635 -0.000022454 0.000016067 -0.000021518 -0.000110249 0.000018344 -0.000272126 -0.000078709 0.000121740 -0.000063432 -0.000049154 0.000073778 -0.000023756 0.000022462 0.000025746 0.000118754 0.000055826 -0.000095757 -0.000010774 -0.000084925 0.000051361 0.000038742 -0.000017473 0.000039831 0.000005567 0.000044894 -0.000000315 -0.000012402 0.000014944 -0.000017205 0.000003361 -0.000022368 0.000000056 -0.000183199 -0.000149881 -0.000029351 -0.000015818 0.000204901 -0.000112399 0.000223803 0.000203714 -0.000000657 0.000006157 -0.000042758 0.000002677 0.000014790 -0.000007159 -0.000000711 0.000008821 -0.000000277 -0.000053183 0.000019001 -0.000017330 -0.000028282 -0.000001965 -0.000017367 -0.000020672 0.000008164 0.000020295 -0.000026997 -0.000046109 -0.000012833 0.000016473 -0.000022142 0.000002694 0.000031178 -0.000010483 0.000025991 -0.000019217 0.000001957 0.000007892 -0.000020725 -0.000007085 0.000015536 -0.000007089 0.000011534 0.000019672 -0.000018274 -0.000002737 -0.000019607 0.000003053 0.000013706 0.000002864 0.000023371 0.000005620 0.000003578 0.000030316 -0.000018713 -0.000003656 0.000005168 0.000017363 0.000018477 -0.000005821 -0.000016291 -0.000010510 0.000005454 0.000011317 0.000006339 -0.000005817 0.000002069 0.000007736 0.000006387 0.000006174 0.000009392 -0.000014798 258.17139999999984 AuxInfo=1/0/N:20,10,11,14,15,8,9,12,13,19,18,16,17,6,5,3,4,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1/rA:39O1O1NNN2N2NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s4;s4;s12;s13s14;s3s5;s4s5s6;s7s16;s6s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000234517 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.17139999999984 0 1 AuxInfo=1/0/N:20,10,11,14,15,8,9,12,13,19,18,16,17,6,5,3,4,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1/rA:39O1O1NNN2N2NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s4;s4;s12;s13s14;s3s5;s4s5s6;s7s16;s6s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14068.inp" -scrdir="/scratch/" chk=000234517-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 000234517 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000339 0.000086 0.053635 0.015171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.926519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.8378546211 238 556 238 74 74 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.17139999999984 AuxInfo=1/0/N:20,10,11,14,15,8,9,12,13,19,18,16,17,6,5,3,4,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1/rA:39O1O1NNN2N2NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s4;s4;s12;s13s14;s3s5;s4s5s6;s7s16;s6s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286180 0.000000 4.160587 3.010952 0.000000 6.334585 6.108005 4.651471 0.000000 4.806324 4.173880 2.315979 2.337570 0.000000 4.276742 4.648007 4.177970 2.340638 2.456033 0.000000 1.303075 1.307627 3.039588 5.500761 3.756014 3.727198 0.000000 3.877573 2.777054 1.485430 6.046833 3.731243 5.231157 2.996529 0.000000 5.652954 4.352507 1.492486 4.826264 2.714198 5.046851 4.515730 2.464805 0.000000 5.356878 4.251026 2.380296 6.838959 4.567440 6.411268 4.538598 1.545270 2.425521 0.000000 6.208209 4.752325 2.384974 6.369266 4.210246 6.434612 5.160208 2.420747 1.544471 1.549508 0.000000 7.075478 7.150368 6.030741 1.484961 3.735214 2.804148 6.420588 7.369415 6.300892 8.240450 7.841243 0.000000 7.421201 6.867599 4.927133 1.482549 2.815656 3.740559 6.451386 6.392641 4.639191 6.896645 6.140413 2.474276 0.000000 8.501160 8.339091 6.971636 2.373336 4.669085 4.274410 7.742114 8.396978 6.952682 9.107788 8.484656 1.547396 2.434340 0.000000 8.680914 8.310951 6.437832 2.374804 4.280429 4.665347 7.805330 7.886721 6.125141 8.357764 7.600520 2.435583 1.547655 1.551975 0.000000 3.649488 2.924278 1.368724 3.582756 1.372506 2.823901 2.535737 2.557201 2.484034 3.690119 3.697618 4.856278 4.187598 5.942109 5.645378 0.000000 4.992957 4.813493 3.559990 1.365787 1.366141 1.389833 4.148313 4.867496 4.074538 5.827989 5.569408 2.513514 2.508115 3.693131 3.690599 2.343555 0.000000 2.377492 2.362113 2.504552 4.089093 2.442345 2.431885 1.445953 3.109915 3.859489 4.528061 4.877479 5.052937 5.069545 6.365632 6.391913 1.454036 2.726467 0.000000 2.924996 3.558373 3.756830 3.566669 2.813683 1.357292 2.491685 4.498796 4.945750 5.853717 6.135457 4.157127 4.846937 5.611796 5.930510 2.477616 2.341473 1.436690 0.000000 2.794359 4.152855 5.077714 4.762651 4.322939 2.427908 2.994937 5.556853 6.369775 6.988280 7.453632 4.988302 6.154809 6.504156 7.068158 3.896420 3.705094 2.596283 1.511315 0.000000 3.239083 2.845776 2.140634 6.210431 4.022218 5.072109 2.674962 1.105615 3.302884 2.224927 3.381269 7.418544 6.743877 8.580878 8.171051 2.780204 4.956036 2.915312 4.196028 5.062798 0.000000 3.749093 2.171261 2.137953 6.585616 4.284785 5.644978 2.844530 1.105901 3.111538 2.212975 2.911541 7.880418 6.976674 8.913632 8.501808 3.041250 5.374220 3.351189 4.786342 5.717726 1.780939 0.000000 6.123587 4.612353 2.139676 4.541272 2.667316 5.074872 4.888977 3.286122 1.102722 3.383783 2.234655 6.017101 4.187170 6.505735 5.681608 2.766946 3.969868 4.160849 5.132388 6.594180 4.182260 3.683906 0.000000 6.106296 5.143279 2.137641 4.516033 2.689406 4.987625 5.066680 3.125066 1.107017 2.925402 2.212828 5.961126 4.212077 6.553238 5.591140 2.810175 3.931493 4.198767 5.081346 6.528908 3.719443 3.976260 1.778520 0.000000 5.666449 4.956074 2.849557 6.892128 4.754651 6.505036 4.986146 2.192952 2.820464 1.105878 2.193226 8.249820 6.940849 9.125672 8.314294 4.002025 5.935167 4.826249 6.022199 7.137502 2.442332 3.094256 3.894794 2.901118 0.000000 5.775731 4.601846 3.329210 7.894573 5.594621 7.362587 5.063948 2.205570 3.407503 1.102621 2.227025 9.292602 7.959740 10.172593 9.434233 4.628052 6.848982 5.314612 6.691439 7.719817 2.765853 2.448489 4.255801 3.979576 1.789413 0.000000 6.440275 4.668135 2.863985 6.854542 4.695639 6.896090 5.335586 2.810773 2.189276 2.190298 1.105345 8.325259 6.615460 8.929008 8.105477 4.128849 6.050065 5.225757 6.537519 7.819226 3.885079 2.879181 2.448105 3.090150 3.092337 2.474447 0.000000 7.216082 5.847940 3.331272 6.870315 4.883425 7.190411 6.200526 3.404761 2.207330 2.226597 1.102797 8.342050 6.446143 8.854308 7.812551 4.574769 6.222544 5.826640 7.012444 8.366880 4.254635 3.967349 2.787312 2.448180 2.478559 2.738304 1.788412 0.000000 6.781429 6.924424 6.281243 2.136320 4.068247 2.646063 6.196520 7.560097 6.735758 8.588930 8.257635 1.102254 3.299228 2.234440 3.388802 5.008025 2.767906 4.945239 3.898781 4.503663 7.577977 7.943623 6.419798 6.551238 8.692650 9.595310 8.648574 8.869625 0.000000 7.139602 7.518041 6.352275 2.136529 4.153183 2.945510 6.637718 7.601301 6.689321 8.451855 8.200585 1.107531 3.127860 2.214776 2.940452 5.177628 2.914495 5.266606 4.258856 4.940435 7.508462 8.205968 6.569989 6.229976 8.329251 9.515602 8.795792 8.667891 1.779885 0.000000 7.365442 6.787061 4.456084 2.132518 2.643359 4.061944 6.385037 5.873016 3.976812 6.183501 5.420007 3.295133 1.103668 3.387378 2.236575 3.948648 2.749334 5.021547 5.014415 6.408145 6.238112 6.575262 3.675720 3.362781 6.124650 7.260726 6.015405 5.609360 4.179062 3.699538 0.000000 7.580647 6.718615 4.905549 2.135585 2.978752 4.179256 6.500467 6.389721 4.518386 6.888257 5.968206 3.134908 1.108085 2.944152 2.214705 4.270655 2.919299 5.223055 5.158862 6.497131 6.891015 6.836647 3.830031 4.306740 7.093138 7.896100 6.270287 6.305740 3.714060 3.991276 1.781051 0.000000 8.750214 8.402480 7.243935 2.854436 4.985186 4.652869 7.929825 8.687930 7.217101 9.445751 8.732209 2.188272 2.839682 1.105680 2.193078 6.221269 4.076526 6.628964 5.921309 6.790804 8.958677 9.087687 6.628219 6.960132 9.584344 10.474963 9.048221 9.147424 2.439877 3.087734 3.911804 2.935063 0.000000 9.285686 9.295645 7.950600 3.320451 5.646335 5.010740 8.618530 9.350733 7.945876 10.053269 9.474579 2.211826 3.412249 1.102782 2.227577 6.897342 4.599732 7.238803 6.365035 7.111173 9.466405 9.905021 7.547968 7.473997 10.001331 11.130812 9.965657 9.807693 2.791288 2.450628 4.251684 3.996318 1.787230 0.000000 8.949994 8.764065 6.719515 2.859872 4.647359 4.970580 8.156088 8.106597 6.388616 8.488078 7.823947 2.840719 2.188488 2.193078 1.105611 5.973040 4.070244 6.715199 6.227657 7.330332 8.299978 8.832775 6.106892 5.691365 8.299467 9.583128 8.453616 7.950688 3.911288 2.930324 2.439912 3.086425 3.090920 2.471804 0.000000 9.575667 9.016969 7.068486 3.319843 5.024925 5.647822 8.626991 8.535596 6.575425 8.900171 7.984950 3.413211 2.212709 2.227561 1.102818 6.395077 4.597863 7.246006 6.880536 8.053625 8.924850 9.114908 6.007074 6.068962 8.900500 9.952433 8.417751 8.109845 4.253099 3.993284 2.797627 2.448456 2.471541 2.740638 1.787533 0.000000 3.887435 5.162804 5.880077 4.630600 4.741903 2.447576 4.050654 6.509895 7.061449 7.897660 8.259666 4.523957 6.097182 6.031434 6.795275 4.603899 3.833077 3.467582 2.129017 1.100241 6.051311 6.719584 7.201142 7.124261 8.000993 8.687602 8.651162 9.127934 3.924574 4.398908 6.484508 6.507331 6.325143 6.512416 7.044067 7.797105 0.000000 2.560706 4.403438 5.306116 5.461077 4.851214 3.149648 3.139315 5.559102 6.650894 6.942359 7.612500 5.719549 6.818640 7.260883 7.731607 4.275220 4.362187 2.957711 2.166818 1.102760 4.870184 5.789890 7.040745 6.751586 6.976676 7.620529 8.059546 8.498659 5.354333 5.503692 6.934571 7.253671 7.658361 7.815173 7.864995 8.755965 1.806520 0.000000 2.548485 3.806235 5.368407 5.460349 4.860685 3.205301 2.840136 5.720851 6.723909 7.230687 7.707956 5.722126 6.810478 7.180611 7.789349 4.278622 4.376498 2.891213 2.178560 1.104629 5.285651 5.667175 6.885734 7.047404 7.520979 7.857762 7.931209 8.694696 5.112605 5.817123 7.113611 7.000362 7.323286 7.836717 8.160547 8.715805 1.804060 1.760807 0.000000 C13H19N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.17139999999984 AuxInfo=1/0/N:20,10,11,14,15,8,9,12,13,19,18,16,17,6,5,3,4,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,14.2,15.2,19.1,20.1/rA:39O1O1NNN2N2NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s3;s8;s9s10;s4;s4;s12;s13s14;s3s5;s4s5s6;s7s16;s6s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4808139 0.2342098 0.1639932 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= 12561 NPrTT= 64023 LenC2= 11103 LenP2D= 35367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.20D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -929.265484769373 -929.425064670001 -0.159579900627 -929.641686200158 -0.216621530158 -928.987043523297 0.654642676861 -929.655248821985 -0.668205298687 -929.636967830365 0.018280991620 -929.719999755278 -0.083031924913 -929.728672589199 -0.008672833921 -929.729403420398 -0.000730831199 -929.729466464340 -0.000063043942 -929.729471504556 -0.000005040216 -929.729693696770 -0.000222192214 -929.729694109812 -0.000000413042 -929.729689943874 0.000004165938 -929.729694723570 -0.000004779697 -929.729695972948 -0.000001249377 -929.729695989257 -0.000000016310 -929.729695990084 -0.000000000826 -929.729695990189 -0.000000000106 -929.729695990203 -0.000000000014 -929.729695990 20 9.254218121654e+02 -5.381690307734e+03 1.919700944957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 9.15D+02 1.96D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 4.52D+02 7.62D+00. 117 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.91D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.42D-03 2.79D-03. 75 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.07D-07 3.45D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.71D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.46D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.480 -8.809 214.973 -5.582 -7.665 117.929 553.258 -44.872 409.706 -38.749 -44.302 236.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4523.200S 2017-12-18T14:14:42.000+01:00 -18.77024 -18.76946 -14.18348 -14.04049 -14.03346 -13.99246 -13.99220 -9.99952 -9.99619 -9.96589 -9.95135 -9.93734 -9.93584 -9.93502 -9.93482 -9.91095 -9.90995 -9.90921 -9.90909 -9.88388 -1.07501 -0.93083 -0.91755 -0.89439 -0.85822 -0.81332 -0.76479 -0.72497 -0.72297 -0.67959 -0.67772 -0.66308 -0.63117 -0.59296 -0.57469 -0.54923 -0.54747 -0.52332 -0.51768 -0.49321 -0.48691 -0.47058 -0.45963 -0.45284 -0.44862 -0.43622 -0.41021 -0.39910 -0.38773 -0.38740 -0.38637 -0.38145 -0.37265 -0.36773 -0.36610 -0.36170 -0.35003 -0.33880 -0.33558 -0.32151 -0.31950 -0.31820 -0.31756 -0.29916 -0.29857 -0.29050 -0.26685 -0.26144 -0.23784 -0.22820 -0.21531 -0.20136 -0.19596 -0.18547 -0.10569 -0.05046 -0.03099 0.06093 0.07011 0.07271 0.08161 0.08573 0.08886 0.09164 0.09589 0.10234 0.11104 0.11258 0.11702 0.11905 0.12523 0.13291 0.13797 0.14138 0.15301 0.15862 0.16371 0.17181 0.17496 0.17990 0.18200 0.18746 0.18914 0.19263 0.19682 0.20191 0.20516 0.20853 0.21492 0.21929 0.22837 0.23235 0.23822 0.24687 0.25126 0.25977 0.26718 0.26979 0.27468 0.28134 0.28422 0.28846 0.29094 0.30107 0.30632 0.31270 0.31510 0.31717 0.32905 0.33819 0.34917 0.35518 0.36247 0.36626 0.36947 0.37892 0.38752 0.38904 0.39324 0.39783 0.42019 0.42493 0.43022 0.43633 0.44995 0.45480 0.46768 0.47128 0.47687 0.48752 0.50107 0.50745 0.51758 0.53216 0.54691 0.54971 0.56409 0.58207 0.60270 0.61814 0.62067 0.64339 0.66590 0.69544 0.70466 0.73075 0.73896 0.74241 0.75854 0.78765 0.80108 0.82275 0.84770 0.85023 0.86326 0.87730 0.88613 0.89474 0.89704 0.89836 0.91254 0.92703 0.93948 0.94560 0.96540 0.97855 0.98834 1.00581 1.03599 1.05116 1.06733 1.07621 1.08721 1.09333 1.10263 1.10962 1.11669 1.12320 1.14501 1.16278 1.17713 1.18397 1.19248 1.21502 1.21804 1.22547 1.25690 1.31768 1.33837 1.35604 1.37585 1.39386 1.42359 1.49905 1.51707 1.59314 1.61906 1.73380 22.35168 22.46010 22.49527 22.50622 22.55934 22.56597 22.59260 22.60769 22.62006 22.64713 22.65118 22.65650 22.70376 31.36100 31.50222 31.53199 31.56173 31.59432 41.49108 41.56421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.228651 -0.248670 -0.136459 -0.113325 -0.104993 -0.089744 0.007941 -0.378629 -0.353667 -0.459147 -0.459364 -0.356838 -0.356823 -0.452286 -0.451317 0.229403 -0.023921 0.051381 0.157341 -0.758124 0.242931 0.279450 0.250285 0.230916 0.220760 0.234858 0.228159 0.229206 0.254658 0.231134 0.247163 0.229665 0.223938 0.230952 0.223215 0.230066 0.238952 0.257588 0.241996 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N C C C C C C C C C C C C C -0.228651 -0.248670 -0.136459 -0.113325 -0.104993 -0.089744 0.007941 0.143752 0.127534 -0.003530 -0.001999 0.128954 0.120005 0.002604 0.001964 0.229403 -0.023921 0.051381 0.157341 -0.019588 0.00000 1.62902104e+00 -2.06904396e+00 -4.92481561e-01 2.80480313e+02 -8.80924026e+00 2.14973015e+02 -5.58152987e+00 -7.66528503e+00 1.17928893e+02 -11.7267 -7.6122 -0.0007 -0.0004 0.0004 3.0797 31.4072 47.1372 70.6645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3713 47.1079 70.6380 75.7233 83.6285 88.4611 110.5184 144.7375 173.0417 193.0745 197.5804 218.6626 229.9030 242.5551 252.4685 268.9952 273.8700 283.4556 315.5703 329.7943 386.5647 444.2500 508.5377 552.1932 567.7408 573.4136 579.2532 624.6560 669.1994 680.2324 708.7543 710.5801 750.6898 771.6198 802.5021 839.8151 856.6682 862.8126 869.0341 885.5434 911.0685 917.1014 919.9186 923.7530 960.4516 969.8425 990.2528 1028.7537 1041.7224 1055.6780 1059.3277 1086.9392 1108.8968 1118.3801 1138.9019 1146.2823 1158.6017 1169.6141 1172.1847 1175.7984 1189.3333 1214.0850 1218.0745 1231.8760 1235.2642 1250.4086 1293.7093 1299.8984 1304.9626 1310.8080 1311.1718 1313.9487 1321.3704 1333.9818 1336.3957 1340.0074 1354.7464 1396.7334 1423.2241 1440.5851 1453.9120 1468.7016 1470.0425 1471.2091 1474.2415 1482.9452 1488.0164 1489.1494 1494.7921 1502.3256 1530.5108 1559.9594 2980.8408 2988.0500 2990.2690 2994.9744 3003.1811 3007.9378 3010.3859 3011.0672 3013.5762 3048.9165 3057.2345 3067.6652 3071.4555 3080.5198 3081.9027 3086.1872 3093.5930 3094.3204 3128.4432 4.7887 3.1514 3.0029 4.4056 3.2412 2.8792 5.3192 2.8545 1.0759 5.6604 3.3903 3.8601 5.2592 1.8369 2.0422 5.1063 4.3694 3.7633 4.0449 4.0396 5.1580 5.8325 8.1475 6.0496 1.8896 1.9562 4.1651 5.9444 5.5759 7.2286 5.4732 3.6888 5.8943 8.8797 2.7020 1.7785 2.1137 1.9363 1.9483 4.2073 2.4992 1.3597 2.3907 1.3887 2.0615 1.8894 2.0700 2.9083 1.5896 1.9045 2.2264 2.4778 1.6274 1.7659 2.9896 2.6825 1.6708 1.5447 1.6797 1.8985 2.7664 1.3299 1.3088 1.9661 1.3297 2.1308 2.9729 1.3918 1.5267 1.4589 1.4929 1.6971 2.5277 1.6562 1.6623 1.8524 3.5115 1.2287 6.5757 1.3545 1.0573 1.0889 1.0879 1.1175 1.0941 1.0916 1.1848 1.0856 1.1689 3.1866 5.3134 10.4178 1.0660 1.0677 1.0597 1.0648 1.0373 1.0665 1.0670 1.0606 1.0628 1.1027 1.0965 1.0978 1.0961 1.1006 1.1006 1.0952 1.1053 1.1052 1.1015 0.0028 0.0041 0.0088 0.0149 0.0134 0.0133 0.0383 0.0352 0.0190 0.1243 0.0780 0.1087 0.1638 0.0637 0.0767 0.2177 0.1931 0.1782 0.2373 0.2589 0.4541 0.6782 1.2414 1.0868 0.3589 0.3790 0.8234 1.3666 1.4712 1.9707 1.6199 1.0974 1.9571 3.1150 1.0252 0.7390 0.9139 0.8493 0.8669 1.9439 1.2222 0.6738 1.1920 0.6982 1.1204 1.0471 1.1959 1.8135 1.0163 1.2505 1.4720 1.7247 1.1790 1.3014 2.2847 2.0767 1.3214 1.2450 1.3598 1.5464 2.3055 1.1550 1.1441 1.7579 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