Gaussian 09 GINC-KIMIK2064 CBGUSER 000292338 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2407999999998 0 1 AuxInfo=1/0/N:19,20,21,22,13,15,14,16,9,11,10,12,17,18,23,24,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s3;s4s17;s1;s1;s2;s2;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30590.inp" -scrdir="/scratch/" chk=000292338.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 000292338 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 5 19 20 6 21 22 17 23 18 24 9 11 10 12 13 15 23 14 16 24 13 25 14 26 15 27 16 28 29 30 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4238 1.4891 1.4889 1.4238 1.4891 1.4889 1.4753 1.2968 1.4753 1.2968 1.4168 1.4152 1.4167 1.4152 1.4063 1.4058 1.4753 1.4063 1.4058 1.4753 1.3902 1.0873 1.3902 1.0873 1.391 1.0872 1.391 1.0872 1.0913 1.0913 1.0943 1.0943 1.5473 1.1149 1.1128 1.1149 1.1128 1.1012 1.1047 1.1023 1.1013 1.1048 1.1022 1.1047 1.1023 1.1012 1.1048 1.1013 1.1022 1.1053 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 5 19 6 6 21 17 18 1 1 9 2 2 10 13 13 15 14 14 16 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 7 7 11 8 8 12 3 3 3 18 18 33 4 4 4 17 17 35 1 1 1 37 37 38 1 1 1 40 40 41 2 2 2 43 43 44 2 2 2 46 46 47 3 3 7 4 4 8 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 19 20 20 21 22 22 23 24 9 11 11 10 12 12 15 23 23 16 24 24 13 25 25 14 26 26 15 27 27 16 28 28 9 29 29 10 30 30 11 31 31 12 32 32 18 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 49 49 8 50 50 116.677 116.7353 111.5616 116.6774 116.7371 111.5619 119.3098 119.3107 120.41 120.7455 118.552 120.4105 120.7453 118.5517 118.7288 119.2862 121.985 118.7286 119.2863 121.9849 120.4015 120.402 119.1909 120.4015 120.4026 119.1903 120.4328 120.5421 119.0204 120.433 120.5416 119.0207 120.9533 119.8588 119.1879 120.9536 119.8591 119.1872 120.9293 119.1983 119.8722 120.9292 119.198 119.8726 110.8764 106.2106 114.0117 109.0312 109.7143 106.7583 110.8799 106.2101 114.0092 109.0304 109.7148 106.758 113.6818 109.5845 109.4525 108.4883 108.5627 106.8397 113.7281 109.5093 109.4834 108.5079 108.562 106.8148 109.5843 109.4528 113.6818 106.8396 108.4884 108.5625 109.5103 113.7279 109.4833 108.5074 106.8147 108.5619 120.3796 125.2227 114.3968 120.3797 125.2228 114.3967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 5 5 5 20 20 20 5 5 5 19 19 19 21 21 22 22 6 6 6 22 22 22 6 6 6 21 21 21 23 23 23 17 17 24 24 24 18 18 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 15 15 23 23 13 13 23 23 13 13 15 15 16 16 24 24 14 14 24 24 14 14 16 16 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 3 3 3 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 5 5 5 5 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 23 23 18 18 18 24 24 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 9 11 9 11 37 38 39 37 38 39 40 41 42 40 41 42 10 12 10 12 43 44 45 43 44 45 46 47 48 46 47 48 18 33 34 7 49 17 35 36 8 50 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 9 29 9 29 11 31 11 31 3 49 3 49 10 30 10 30 12 32 12 32 4 50 4 50 7 29 7 29 8 30 8 30 7 31 7 31 8 32 8 32 4 35 36 4 35 36 4 35 36 26.6603 -159.641 162.1894 -24.1119 65.5154 -56.0569 -172.9131 -72.2064 166.2213 49.3651 -64.9848 56.5894 173.3901 72.7103 -165.7155 -48.9147 26.6472 -159.6541 162.1792 -24.1221 -56.0577 -172.9138 65.5146 166.2171 49.3609 -72.2107 56.5824 -64.9918 173.3835 -165.7197 72.7061 -48.9185 90.936 -150.7487 -33.4757 -178.9762 0.6697 90.8957 -150.7884 -33.5174 -178.9795 0.6704 173.3924 -5.7412 -0.4427 -179.5763 -173.3047 5.8977 0.509 179.7113 173.3927 -5.7415 -0.4424 -179.5766 -173.3047 5.897 0.5089 179.7107 -0.243 179.733 179.8554 -0.1686 0.3099 -179.8448 -179.7913 0.054 174.8668 -4.8156 -5.0315 175.2861 -0.243 179.7329 179.8555 -0.1687 0.3101 -179.8442 -179.7912 0.0545 174.874 -4.8119 -5.0242 175.2899 0.3171 -179.6591 179.4611 -0.5151 0.3168 -179.6592 179.4614 -0.5146 -0.4509 179.7048 -179.6653 0.4904 -0.4511 179.7043 -179.6649 0.4905 -78.972 164.4364 47.8471 164.4373 47.8456 -68.7436 47.8475 -68.7441 174.6666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 15441 LenP2D= 46606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00360 0.00395 0.00514 0.00516 0.00629 0.00697 0.00732 0.00763 0.01081 0.01092 0.01377 0.01418 0.01695 0.01715 0.01743 0.01754 0.01801 0.01920 0.02006 0.02007 0.02015 0.02030 0.02057 0.02073 0.02090 0.02096 0.02129 0.02131 0.02132 0.02141 0.02295 0.03056 0.03536 0.04582 0.04938 0.05487 0.06020 0.06055 0.06930 0.06937 0.06956 0.06995 0.07125 0.07220 0.07226 0.07235 0.10733 0.10938 0.13674 0.14135 0.15371 0.15857 0.15889 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16031 0.16057 0.16098 0.16214 0.16522 0.21944 0.22000 0.22000 0.22060 0.22228 0.22802 0.22947 0.23082 0.23635 0.23997 0.24178 0.24919 0.25000 0.25000 0.25000 0.25002 0.25021 0.25310 0.26832 0.28422 0.31674 0.32060 0.32087 0.32310 0.32429 0.32892 0.33097 0.33157 0.33169 0.33217 0.33253 0.33354 0.33433 0.33439 0.33440 0.33517 0.33543 0.33544 0.33552 0.33561 0.33588 0.33931 0.34311 0.34317 0.34342 0.34664 0.34700 0.35104 0.35111 0.35123 0.35136 0.35198 0.35513 0.36132 0.37157 0.40350 0.40403 0.41086 0.41508 0.41891 0.43190 0.43881 0.44003 0.44355 0.45509 0.45690 0.46467 0.47220 0.51859 0.68065 0.68172 RFO step: Lambda=-2.88902452D-08. 1 2 0.00096145 0.00000049 0.00000065 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.64250 2.77349 2.77448 2.64249 2.77347 2.77442 2.78328 2.47486 2.78331 2.47488 2.70676 2.71413 2.70678 2.71416 2.68425 2.68980 2.77845 2.68424 2.68980 2.77846 2.65516 2.06640 2.65517 2.06643 2.64769 2.06700 2.64768 2.06705 2.07481 2.07481 2.06999 2.07000 2.93708 2.09290 2.10718 2.09289 2.10718 2.09629 2.09656 2.08143 2.09593 2.09612 2.08150 2.09657 2.08142 2.09627 2.09609 2.09593 2.08148 2.10616 2.10613 2.09485 2.09782 2.09051 2.09487 2.09778 2.09053 2.06569 2.06563 2.11614 2.11382 2.05323 2.11609 2.11384 2.05326 2.05504 2.09796 2.13019 2.05506 2.09811 2.13001 2.10497 2.10161 2.07660 2.10500 2.10169 2.07650 2.11082 2.09694 2.07542 2.11075 2.09704 2.07539 2.12393 2.08049 2.07876 2.12387 2.08051 2.07880 2.11838 2.05728 2.10753 2.11843 2.05726 2.10750 1.92335 1.88816 1.98493 1.88442 1.88457 1.89590 1.92351 1.88815 1.98492 1.88455 1.88429 1.89593 1.95104 1.95191 1.91080 1.88177 1.88271 1.88305 1.95216 1.95203 1.90986 1.88216 1.88228 1.88274 1.95197 1.91076 1.95098 1.88310 1.88175 1.88272 1.95192 1.95220 1.90990 1.88221 1.88278 1.88222 2.14746 2.12102 2.01470 2.14736 2.12103 2.01479 0.00126 -3.14008 -3.13727 0.00457 1.05259 -1.05939 3.13771 -2.09205 2.07915 -0.00693 -1.05326 1.06011 -3.13792 2.09139 -2.07843 0.00673 0.00175 -3.13962 -3.13656 0.00526 -1.05994 3.13708 1.05201 2.07838 -0.00778 -2.09285 1.05920 -1.05418 -3.13882 -2.07911 2.09069 0.00605 1.93926 -2.28739 -0.17953 -3.12753 0.01637 1.93637 -2.29005 -0.18216 -3.12729 0.01659 -3.14115 0.00191 0.00020 -3.13993 3.14134 0.00013 -0.00001 -3.14122 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-0.00065 -0.00079 -0.00068 0.00001 0.00005 -0.00026 -0.00028 0.00011 0.00010 0.00023 0.00037 -0.00015 0.00000 -0.00030 -0.00034 0.00012 0.00009 0.00027 0.00039 -0.00015 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00028 0.00019 0.00029 0.00019 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00006 0.00037 0.00033 0.00039 0.00034 -0.00003 -0.00006 -0.00002 -0.00004 -0.00003 -0.00007 0.00000 -0.00004 0.00009 0.00011 -0.00005 -0.00003 0.00009 0.00014 -0.00003 0.00002 -0.00016 -0.00014 -0.00011 -0.00014 -0.00012 -0.00009 -0.00010 -0.00008 -0.00005 0.00010 0.00001 0.00000 0.00009 0.00001 0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00004 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00009 -0.00009 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00008 0.00004 0.00002 -0.00018 -0.00002 0.00004 0.00007 0.00005 0.00002 -0.00018 -0.00001 0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00005 -0.00003 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00010 -0.00003 0.00002 -0.00006 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00064 0.00027 0.00032 -0.00004 0.00035 0.00033 0.00032 0.00067 0.00065 0.00064 -0.00079 -0.00074 -0.00085 -0.00110 -0.00106 -0.00117 0.00072 0.00032 0.00024 -0.00016 0.00025 0.00026 0.00027 0.00072 0.00074 0.00075 -0.00082 -0.00087 -0.00095 -0.00129 -0.00134 -0.00142 -0.00079 -0.00094 -0.00084 0.00004 0.00005 -0.00079 -0.00095 -0.00084 0.00005 -0.00001 -0.00038 -0.00044 -0.00003 -0.00008 0.00035 0.00051 0.00000 0.00016 -0.00042 -0.00049 -0.00003 -0.00010 0.00039 0.00053 0.00000 0.00014 0.00004 0.00007 0.00004 0.00007 -0.00006 -0.00009 -0.00007 -0.00009 0.00025 0.00024 0.00025 0.00024 0.00003 0.00008 0.00005 0.00009 -0.00006 -0.00011 -0.00008 -0.00013 0.00032 0.00037 0.00033 0.00039 0.00001 -0.00002 0.00007 0.00003 0.00001 -0.00003 0.00009 0.00004 0.00005 0.00007 -0.00011 -0.00009 0.00005 0.00010 -0.00009 -0.00004 -0.00039 -0.00038 -0.00033 -0.00038 -0.00037 -0.00032 -0.00032 -0.00031 -0.00026 2.64260 2.77350 2.77449 2.64258 2.77348 2.77442 2.78323 2.47486 2.78327 2.47489 2.70677 2.71416 2.70679 2.71419 2.68425 2.68979 2.77849 2.68424 2.68980 2.77850 2.65519 2.06640 2.65520 2.06643 2.64770 2.06699 2.64769 2.06705 2.07482 2.07482 2.06998 2.07000 2.93716 2.09288 2.10718 2.09286 2.10719 2.09631 2.09655 2.08143 2.09595 2.09611 2.08150 2.09656 2.08142 2.09629 2.09609 2.09595 2.08148 2.10616 2.10613 2.09483 2.09782 2.09054 2.09483 2.09779 2.09056 2.06560 2.06554 2.11615 2.11381 2.05322 2.11609 2.11384 2.05325 2.05505 2.09793 2.13021 2.05507 2.09808 2.13003 2.10497 2.10162 2.07659 2.10499 2.10170 2.07649 2.11083 2.09692 2.07544 2.11075 2.09703 2.07541 2.12394 2.08050 2.07875 2.12388 2.08052 2.07878 2.11837 2.05727 2.10755 2.11842 2.05724 2.10752 1.92343 1.88821 1.98495 1.88424 1.88455 1.89594 1.92357 1.88819 1.98494 1.88437 1.88428 1.89598 1.95106 1.95191 1.91077 1.88178 1.88269 1.88306 1.95224 1.95199 1.90983 1.88218 1.88231 1.88269 1.95197 1.91074 1.95100 1.88310 1.88176 1.88272 1.95186 1.95229 1.90987 1.88223 1.88273 1.88225 2.14746 2.12105 2.01467 2.14736 2.12106 2.01476 0.00189 -3.13981 -3.13695 0.00453 1.05295 -1.05906 3.13803 -2.09138 2.07980 -0.00630 -1.05404 1.05937 -3.13877 2.09029 -2.07949 0.00556 0.00246 -3.13931 -3.13632 0.00509 -1.05969 3.13735 1.05228 2.07910 -0.00704 -2.09210 1.05838 -1.05504 -3.13977 -2.08041 2.08935 0.00463 1.93847 -2.28833 -0.18037 -3.12749 0.01642 1.93558 -2.29100 -0.18300 -3.12724 0.01658 -3.14152 0.00148 0.00017 -3.14001 -3.14150 0.00064 -0.00001 -3.14106 -3.14139 0.00173 0.00038 -3.13969 3.14157 0.00042 -0.00020 -3.14135 -0.00025 3.13807 3.13961 -0.00525 0.00042 3.14081 -3.13941 0.00098 3.13943 -0.00435 -0.00397 3.13543 -0.00028 3.13804 3.13964 -0.00523 0.00046 3.14093 -3.13943 0.00104 3.13910 -0.00460 -0.00424 3.13524 -0.00005 -3.13837 3.14016 0.00184 -0.00014 -3.13846 3.13995 0.00163 -0.00029 -3.14065 3.14076 0.00041 -0.00022 -3.14066 3.14093 0.00049 -1.32842 2.89579 0.84904 2.89593 0.83697 -1.20979 0.84916 -1.20981 3.02662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.003162 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.590200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 5 19 20 6 21 22 17 23 18 24 9 11 10 12 13 15 23 14 16 24 13 25 14 26 15 27 16 28 29 30 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3984 1.4677 1.4682 1.3983 1.4677 1.4682 1.4728 1.3096 1.4729 1.3097 1.4324 1.4363 1.4324 1.4363 1.4204 1.4234 1.4703 1.4204 1.4234 1.4703 1.4051 1.0935 1.4051 1.0935 1.4011 1.0938 1.4011 1.0938 1.0979 1.0979 1.0954 1.0954 1.5542 1.1075 1.1151 1.1075 1.1151 1.1093 1.1094 1.1014 1.1091 1.1092 1.1015 1.1095 1.1014 1.1093 1.1092 1.1091 1.1015 1.1145 1.1145 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 5 19 6 6 21 17 18 1 1 9 2 2 10 13 13 15 14 14 16 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 7 7 11 8 8 12 3 3 3 18 18 33 4 4 4 17 17 35 1 1 1 37 37 38 1 1 1 40 40 41 2 2 2 43 43 44 2 2 2 46 46 47 3 3 7 4 4 8 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 19 20 20 21 22 22 23 24 9 11 11 10 12 12 15 23 23 16 24 24 13 25 25 14 26 26 15 27 27 16 28 28 9 29 29 10 30 30 11 31 31 12 32 32 18 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 49 49 8 50 50 120.0263 120.196 119.7775 120.0272 120.1942 119.7784 118.3551 118.352 121.2457 121.1129 117.6414 121.243 121.1141 117.6429 117.745 120.204 122.0509 117.7464 120.2127 122.0408 120.6061 120.4136 118.9802 120.6078 120.4177 118.9744 120.9413 120.1457 118.913 120.9369 120.1518 118.9113 121.6922 119.2033 119.1042 121.6889 119.2046 119.1063 121.374 117.8734 120.7525 121.3771 117.872 120.7508 110.2001 108.1838 113.7281 107.9691 107.9781 108.6271 110.2087 108.1828 113.7273 107.9768 107.9621 108.629 111.7866 111.836 109.4806 107.8176 107.8713 107.8907 111.8507 111.8432 109.4267 107.8397 107.8465 107.8731 111.8394 109.4788 111.7829 107.8935 107.8164 107.872 111.8368 111.8527 109.429 107.8427 107.8755 107.8433 123.0404 121.5256 115.4339 123.0346 121.5261 115.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 5 5 5 20 20 20 5 5 5 19 19 19 21 21 22 22 6 6 6 22 22 22 6 6 6 21 21 21 23 23 23 17 17 24 24 24 18 18 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 15 15 23 23 13 13 23 23 13 13 15 15 16 16 24 24 14 14 24 24 14 14 16 16 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 3 3 3 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 5 5 5 5 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 23 23 18 18 18 24 24 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 9 11 9 11 37 38 39 37 38 39 40 41 42 40 41 42 10 12 10 12 43 44 45 43 44 45 46 47 48 46 47 48 18 33 34 7 49 17 35 36 8 50 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 9 29 9 29 11 31 11 31 3 49 3 49 10 30 10 30 12 32 12 32 4 50 4 50 7 29 7 29 8 30 8 30 7 31 7 31 8 32 8 32 4 35 36 4 35 36 4 35 0.072 -179.9134 -179.7526 0.2621 60.3092 -60.6987 179.7775 -119.8655 119.1266 -0.3972 -60.3472 60.7396 -179.7896 119.8279 -119.0853 0.3855 0.1 -179.8871 -179.7117 0.3012 -60.7301 179.7416 60.276 119.0824 -0.4458 -119.9115 60.6877 -60.3999 -179.8411 -119.1245 119.7879 0.3467 111.1116 -131.058 -10.2861 -179.1941 0.9379 110.9458 -131.2102 -10.4371 -179.1806 0.9508 -179.9745 0.1095 0.0114 -179.9046 -180.0144 0.0074 -0.0003 -179.9785 -179.9644 0.1272 0.0232 -179.8853 179.9764 -0.0062 -0.0112 -179.9937 -0.0162 179.7945 179.8844 -0.3048 0.0275 179.96 -179.8712 0.0613 179.8617 -0.2629 -0.242 179.6333 -0.0175 179.792 179.8856 -0.3049 0.0297 179.9683 -179.8716 0.0671 179.8391 -0.2849 -0.262 179.6139 -0.003 -179.814 179.9142 0.1032 -0.0089 -179.8185 179.9009 0.0912 -0.0195 -179.9501 179.9589 0.0284 -0.0155 -179.9524 179.9673 0.0304 -76.0907 165.9383 48.6653 165.9465 47.9756 -69.2974 48.6714 -69.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:19,20,21,22,13,15,14,16,9,11,10,12,17,18,23,24,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s3;s4s17;s1;s1;s2;s2;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.954040 0.000000 6.492858 8.514772 0.000000 8.514790 6.492880 3.134847 0.000000 1.423832 9.172338 5.100370 7.183473 0.000000 9.172194 1.423833 7.183388 5.100389 8.270528 0.000000 4.249834 7.984732 2.406947 4.557678 2.830465 6.833200 0.000000 7.984399 4.249844 4.557413 2.406957 6.832964 2.830473 4.783833 0.000000 2.465088 7.982223 4.836675 6.517143 1.416754 7.138131 2.433338 5.926992 0.000000 7.981635 2.465090 6.516811 4.836693 7.137685 1.416749 5.926853 2.433342 6.110238 0.000000 2.467858 9.699800 4.268128 6.701588 1.415197 8.643294 2.433403 6.784528 2.434454 7.511908 0.000000 9.699942 2.467866 6.701675 4.268134 8.643567 1.415208 6.784999 2.433405 7.512595 2.434455 8.847184 0.000000 3.733856 7.332658 3.665574 5.226565 2.435792 6.350685 1.406273 4.841838 1.390154 5.439711 2.797015 6.511050 0.000000 7.331935 3.733864 5.226095 3.665583 6.350064 2.435793 4.841508 1.406267 5.439504 1.390161 6.510199 2.797012 4.615613 0.000000 3.736380 9.161610 2.878539 5.452161 2.435559 7.995169 1.405826 5.853404 2.797313 6.967932 1.391010 8.004780 2.419601 5.831437 0.000000 9.161692 3.736387 5.452223 2.878547 7.995369 2.435568 5.853819 1.405833 6.968509 2.797317 8.004734 1.391007 5.832192 2.419600 7.029852 0.000000 7.941841 8.572089 1.475336 2.489540 6.539002 7.216289 3.767636 4.531017 6.152146 6.791754 5.743376 6.467887 4.878035 5.531931 4.353651 5.130420 0.000000 8.572081 7.941876 2.489482 1.475344 7.216315 6.539034 4.531160 3.767661 6.791948 6.152182 6.467786 5.743390 5.532211 4.878065 5.130330 4.353666 1.547254 0.000000 1.489072 9.963589 7.489048 9.333199 2.479596 9.362104 5.120527 8.565499 2.872427 8.256503 3.770049 9.989677 4.256883 7.823849 4.904579 9.624179 8.886322 9.549264 0.000000 1.488897 11.380445 7.132344 9.454210 2.480223 10.547035 5.122562 9.168926 3.775614 9.329149 2.869024 11.023297 4.908694 8.588326 4.256253 10.392718 8.606577 9.311596 2.462460 0.000000 9.962912 1.489069 9.332908 7.489065 9.361629 2.479599 8.565386 5.120529 8.256509 2.872382 9.988958 3.770094 7.824066 4.256855 9.623609 4.904609 9.549115 8.886350 9.910245 11.383816 0.000000 11.380653 1.488901 9.454395 7.132420 10.547406 2.480250 9.169501 5.122614 9.329995 3.775610 11.023354 2.869108 8.589316 4.908711 10.392839 4.256328 9.311804 8.606658 11.384752 12.805122 2.462465 0.000000 5.724238 7.684719 1.296810 3.320060 4.305514 6.433599 1.475316 4.083529 3.771942 5.741216 3.794584 6.093654 2.486750 4.561748 2.519945 4.994114 2.394057 3.241276 6.553261 6.568541 8.475018 8.705230 0.000000 7.684272 5.724254 3.319594 1.296815 6.433209 4.305528 4.083313 1.475322 5.741135 3.771953 6.093049 3.794592 4.561821 2.486753 4.993531 2.519957 3.240999 2.394079 8.474908 8.704533 6.553267 6.568602 3.175902 0.000000 2.705487 7.730680 5.778890 7.171470 2.179142 7.059905 3.410940 6.281081 1.087336 6.078814 3.426945 7.575145 2.142259 5.645805 3.884505 7.222610 7.019706 7.606821 2.535023 4.136972 7.910888 9.096720 4.628564 6.332098 0.000000 7.729795 2.705501 7.171021 5.778900 7.059183 2.179142 6.280738 3.410935 6.078549 1.087333 7.574209 3.426951 5.645769 2.142256 7.221828 3.884508 7.606546 7.019736 7.910605 9.095562 2.534946 4.136951 6.332009 4.628564 5.918659 0.000000 2.713098 10.672526 4.913839 7.466761 2.179131 9.601202 3.409690 7.672878 3.427996 8.425690 1.087222 9.812791 3.884073 7.394752 2.141096 8.933529 6.370051 7.083375 4.132160 2.528807 10.906026 12.007683 4.659521 6.892393 4.339941 8.452370 0.000000 10.672903 2.713098 7.467005 4.913850 9.601707 2.179137 7.673541 3.409698 8.426594 3.427996 9.813016 1.087224 7.395793 3.884073 8.933784 2.141099 7.083593 6.370066 10.907001 12.007891 4.132222 2.528920 6.893158 4.659535 8.453525 4.339946 10.794568 0.000000 4.606344 6.501068 3.982100 4.974021 3.419812 5.581904 2.167168 4.346533 2.145487 4.832401 3.888293 5.714087 1.091291 4.162208 3.411919 5.152909 4.950734 5.524933 4.883276 5.873641 7.097912 7.706095 2.692865 4.326389 2.452684 5.113486 4.975358 6.536681 0.000000 6.499850 4.606347 4.973295 3.982118 5.580758 3.419810 4.345740 2.167168 4.831660 2.145487 5.712740 3.888293 4.161690 1.091293 5.151696 3.411924 5.524505 4.950779 7.097182 7.704591 4.883222 5.873643 4.325956 2.692872 5.112997 2.452670 6.535177 4.975359 3.947632 0.000000 4.619230 9.798578 2.568857 5.378369 3.426816 8.553990 2.162155 6.173514 3.891629 7.558662 2.156111 8.439616 3.410393 6.319347 1.094332 7.343365 3.970844 4.771432 5.876285 4.892452 10.312788 10.970794 2.737206 5.098343 4.978782 7.893397 2.463510 9.349079 4.315501 5.657289 0.000000 9.798862 4.619238 5.378606 2.568854 8.554386 3.426827 6.174104 2.162158 7.559391 3.891632 8.439785 2.156111 6.320236 3.410389 7.343570 1.094331 4.771668 3.970844 10.313519 10.970907 5.876330 4.892547 5.099093 2.737212 7.894302 4.978783 9.349050 2.463518 5.658565 4.315503 7.538643 0.000000 8.480481 9.668973 2.082785 3.427431 7.103215 8.306415 4.456190 5.593259 6.881678 7.877109 6.150533 7.523581 5.682648 6.594730 4.776475 6.169631 1.114897 2.182200 9.500399 8.983132 10.645975 10.377939 3.224984 4.249848 7.809962 8.681860 6.631339 8.101576 5.868895 6.533489 4.173881 5.732899 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9.687381 5.827940 10.838756 5.364530 10.433665 9.766396 11.632980 12.642890 2.574228 1.101471 9.835234 7.645800 10.097541 4.734609 12.018373 3.614840 9.223503 6.734165 11.268969 6.026631 11.511036 10.108631 10.227063 10.186547 12.008080 10.659296 12.380603 13.437762 12.242758 13.185446 3.346463 2.132296 3.350817 1.787067 1.786634 0.000000 6.297174 7.859636 2.117488 3.483991 4.922844 6.668230 2.193508 4.595534 4.076272 6.510050 4.655909 5.860373 2.672713 5.561688 3.494320 4.796915 2.614980 3.628824 6.951496 7.320714 8.844925 8.360128 1.114531 3.962598 4.734822 7.348979 5.611299 6.304289 2.406295 5.823371 3.825758 4.434703 3.468002 2.280861 4.441115 4.223681 6.823475 6.831813 8.030173 7.375198 7.380637 8.300867 8.567362 9.736974 9.248302 7.813887 8.555615 9.369633 0.000000 7.856359 6.297340 3.479782 2.117491 6.665031 4.923010 4.592583 2.193560 6.508669 4.076535 5.855416 4.655984 5.560689 2.672983 4.791639 3.494270 3.626649 2.614942 8.842713 8.355906 6.951706 7.320796 3.960331 1.114515 7.348759 4.735107 6.298352 5.611315 5.824006 2.406702 4.427734 3.825553 4.439333 4.221780 3.469200 2.281199 9.246732 8.565852 9.734266 8.549887 7.810067 9.365970 6.832567 8.030361 6.823148 7.380071 7.375789 8.300989 4.392012 0.000000 0.2455062 0.1041780 0.0799060 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= 279 279 279 279 279 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 15266 LenP2D= 45701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 266 267 267 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -994.958030717550 -995.073983625286 -0.115952907736 -995.230238259710 -0.156254634424 -994.513933389356 0.716304870354 -995.220294699075 -0.706361309719 -995.313824282606 -0.093529583532 -995.314075128083 -0.000250845477 -995.314105758319 -0.000030630236 -995.314117918668 -0.000012160348 -995.314369453231 -0.000251534563 -995.314375746526 -0.000006293296 -995.314372408899 0.000003337627 -995.314376214221 -0.000003805322 -995.314376336906 -0.000000122685 -995.314376337927 -0.000000001021 -995.314376338110 -0.000000000183 -995.314376338104 0.000000000007 -995.314376338 17 9.907316876808e+02 -6.066073568923e+03 2.203788579905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. -1.00149921e-03 2.00522087e+00 -1.35673682e-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 40 41 42 43 44 45 46 47 48 49 50 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017575282 0.000105090 0.013972864 -0.017577737 -0.000086857 -0.013991851 -0.003727194 -0.014185547 -0.002297314 0.003748140 -0.014139792 0.002492768 0.002568562 0.017112794 -0.010515595 -0.002585686 0.017224861 0.010294458 -0.011993837 -0.009221177 0.006591811 0.012008633 -0.009296038 -0.006458054 0.001008565 0.006640771 0.002164805 -0.001026485 0.006613002 -0.002245832 0.003261337 -0.003319120 -0.002993781 -0.003251191 -0.003275566 0.003044407 -0.003542931 0.000966796 0.004913426 0.003534077 0.000918180 -0.004937486 0.005073702 -0.008595492 -0.006132248 -0.005049426 -0.008525930 0.006234434 0.011658617 -0.008691761 0.000408006 -0.011642824 -0.008706544 -0.000287961 -0.010610533 0.002801229 -0.010519999 -0.010199109 0.001818525 -0.010979963 0.010601045 0.002948724 0.010492760 0.010185382 0.001983721 0.010954721 0.008221898 0.014633290 -0.001317955 -0.008234971 0.014632246 0.001111945 -0.001238978 0.002140711 0.001988161 0.001231726 0.002117909 -0.002012509 0.002354037 -0.001615034 -0.001702375 -0.002351488 -0.001598727 0.001719727 -0.003312712 -0.000137066 0.002694035 0.003316808 -0.000172561 -0.002688807 -0.001848090 -0.001057600 0.001315805 0.001843871 -0.001073959 -0.001299639 -0.004986192 0.002816385 -0.000517745 -0.003086019 0.003120373 -0.000989988 0.004975986 0.002831674 0.000474926 0.003082926 0.003134403 0.000951312 0.003055918 -0.003106922 0.005254344 0.002860408 0.001239150 -0.000340874 0.000964491 -0.000612394 -0.001328143 0.002913611 -0.002869108 0.005460421 0.001985814 0.002088940 0.000672443 -0.000787228 0.001485001 0.000789284 -0.002857457 0.001242016 0.000320879 -0.000965409 -0.000600982 0.001339252 -0.003043974 -0.003176915 -0.005215671 -0.001985054 0.002077035 -0.000702261 -0.002903041 -0.002949713 -0.005420543 0.000784244 0.001474417 -0.000809352 -0.003357202 -0.003551194 0.004137662 0.003349686 -0.003601243 -0.004088709 0.017577737 0.006190112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.331358154763 -995.331365927901 -0.000007773138 -995.331365878965 0.000000048936 -995.331365955469 -0.000000076504 -995.331365971111 -0.000000015642 -995.331365972728 -0.000000001617 -995.331365972776 -0.000000000049 -995.331365972810 -0.000000000033 -995.331365973 8 9.901757806706e+02 -5.997946565839e+03 2.170258280213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.022507 -14.022483 -13.965953 -13.965916 -9.940298 -9.940277 -9.930666 -9.930648 -9.930417 -9.930395 -9.915107 -9.915070 -9.902350 -9.902274 -9.894174 -9.894151 -9.890010 -9.889988 -9.889915 -9.889895 -9.888474 -9.888443 -9.887945 -9.887911 -0.866145 -0.866132 -0.825014 -0.806773 -0.756886 -0.754749 -0.688721 -0.678148 -0.674156 -0.673910 -0.653428 -0.652099 -0.649474 -0.611773 -0.598088 -0.559439 -0.538550 -0.537906 -0.526476 -0.511418 -0.485933 -0.480699 -0.467672 -0.466813 -0.438300 -0.434365 -0.421129 -0.414340 -0.414326 -0.410742 -0.399624 -0.397526 -0.391050 -0.390235 -0.372360 -0.366182 -0.366129 -0.365207 -0.365191 -0.361132 -0.356649 -0.353099 -0.351913 -0.339124 -0.338989 -0.331735 -0.324880 -0.321928 -0.320081 -0.296747 -0.293092 -0.282747 -0.282426 -0.274766 -0.269061 -0.225711 -0.218304 -0.213119 -0.212860 -0.178975 -0.173979 -0.157817 -0.154836 -0.052265 -0.044674 -0.022704 -0.022103 0.031530 0.035587 0.070221 0.070248 0.082340 0.082389 0.094790 0.094867 0.104287 0.104824 0.117181 0.122327 0.126428 0.128024 0.134360 0.134999 0.138643 0.139142 0.140862 0.141379 0.141884 0.143580 0.150076 0.152645 0.163900 0.165763 0.167650 0.173326 0.183759 0.183778 0.187203 0.192158 0.195431 0.206707 0.207877 0.215774 0.215903 0.216536 0.222311 0.223640 0.225419 0.234460 0.237048 0.241623 0.244385 0.254544 0.266321 0.287555 0.289084 0.294925 0.296357 0.303126 0.308010 0.313390 0.315320 0.319270 0.325587 0.325838 0.328385 0.329712 0.334322 0.345507 0.349162 0.352275 0.353993 0.354177 0.358971 0.359902 0.367067 0.374700 0.378589 0.379089 0.385333 0.388445 0.400313 0.404399 0.405742 0.408738 0.416233 0.417988 0.418923 0.423292 0.425377 0.430767 0.436426 0.443125 0.449245 0.449899 0.453281 0.457720 0.458301 0.476431 0.479598 0.488399 0.495503 0.506416 0.520942 0.521683 0.525973 0.549133 0.551918 0.576229 0.577422 0.581530 0.585827 0.593538 0.640559 0.645262 0.648132 0.648237 0.659636 0.667570 0.673652 0.680337 0.692916 0.694484 0.716392 0.727200 0.738045 0.746037 0.761783 0.763424 0.778686 0.805426 0.818141 0.842600 0.847010 0.888943 0.899183 0.906865 0.919331 0.932212 0.939917 0.951047 0.960408 0.970895 0.982496 0.988252 0.990382 1.008817 1.018918 1.031203 1.051760 1.053496 1.053828 1.060476 1.067948 1.085361 1.086423 1.098018 1.098185 1.106876 1.107018 1.122921 1.131560 1.134442 1.135712 1.136485 1.144194 1.180006 1.197907 1.227326 1.243113 1.308453 1.311331 1.317431 1.322876 1.345155 1.345911 1.390752 1.396683 1.474521 1.483945 1.532288 1.547017 1.559098 1.560530 22.300112 22.326659 22.525350 22.525416 22.546105 22.557014 22.558635 22.569124 22.569214 22.591042 22.591167 22.613142 22.620973 22.648339 22.689290 22.694497 22.760800 22.763771 22.800875 22.804033 31.552895 31.553069 31.554978 31.578982 22.047447 22.047446 22.046968 22.046982 15.957400 15.957415 15.957873 15.957873 15.957929 15.957927 15.954423 15.954448 15.958643 15.956854 15.954663 15.954664 15.954441 15.954445 15.954806 15.954831 15.953757 15.953771 15.954545 15.954548 1.829222 1.829254 1.834398 1.940230 1.524962 1.554704 1.577829 1.631625 1.463293 1.469714 1.576299 1.577035 1.615083 1.568915 1.600165 1.669679 1.442148 1.411537 1.590692 1.550585 1.307222 1.244063 1.273212 1.325727 1.299246 1.332493 1.280638 1.001733 1.001679 1.296635 1.318362 1.420473 1.173905 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15907 0.83124 0.80712 0.70069 1.12372 1.00171 0.97146 0.30878 0.15156 0.09634 1.15907 0.83124 0.80712 0.70067 1.12317 1.00334 0.97040 0.30807 0.15386 0.09475 1.15978 0.83035 0.88042 0.77111 0.89650 0.90552 1.10225 0.21853 0.00625 0.29678 1.15978 0.83035 0.88042 0.77110 0.89692 0.90449 1.10286 0.21839 0.00762 0.29550 1.17443 0.81410 0.76764 0.31868 0.80500 0.83879 0.91763 0.09088 -0.03603 -0.10116 1.17443 0.81410 0.76764 0.31869 0.80517 0.83752 0.91872 0.09017 -0.03393 -0.10255 1.17432 0.81398 0.75355 0.41873 0.84006 0.88405 0.89638 0.08176 -0.07789 -0.24545 1.17432 0.81398 0.75354 0.41876 0.84026 0.88345 0.89677 0.08088 -0.07458 -0.24783 1.17431 0.81411 0.74413 0.53470 0.84451 0.90739 0.88607 0.19018 0.15111 0.11355 1.17431 0.81411 0.74413 0.53469 0.84467 0.90661 0.88668 0.18958 0.15073 0.11452 1.17432 0.81409 0.74530 0.53551 0.85063 0.88117 0.90301 0.21614 0.05509 0.16645 1.17432 0.81409 0.74529 0.53554 0.85093 0.88101 0.90286 0.21587 0.05684 0.16498 1.17440 0.81398 0.75134 0.57057 0.81316 0.88357 0.90749 0.21465 0.10936 0.16683 1.17440 0.81398 0.75133 0.57057 0.81354 0.88274 0.90794 0.21455 0.11098 0.16534 1.17440 0.81395 0.75214 0.58262 0.79928 0.90078 0.90403 0.16897 0.16475 0.15014 1.17440 0.81395 0.75214 0.58262 0.79963 0.89933 0.90512 0.16861 0.16411 0.15109 1.17436 0.81418 0.73844 0.63531 0.84995 0.86976 0.91028 0.12064 0.13754 0.17689 1.17436 0.81418 0.73843 0.63532 0.84972 0.86879 0.91148 0.12050 0.13735 0.17734 1.17426 0.81439 0.73349 0.70462 0.94935 0.84746 0.88843 0.22026 0.15033 0.16437 1.17426 0.81439 0.73348 0.70474 0.91347 0.95583 0.81592 0.19504 0.22743 0.11264 1.17426 0.81439 0.73349 0.70461 0.94937 0.84969 0.88618 0.22028 0.15207 0.16260 1.17426 0.81439 0.73348 0.70473 0.91322 0.95538 0.81664 0.19486 0.22728 0.11298 1.17449 0.81398 0.77390 0.51792 0.80503 0.86450 0.89747 0.18848 0.04989 0.25119 1.17449 0.81398 0.77390 0.51794 0.80541 0.86393 0.89764 0.18839 0.05097 0.25022 0.51838 0.24779 0.51838 0.24782 0.51833 0.24784 0.51832 0.24786 0.51585 0.26273 0.51585 0.26271 0.51163 0.22077 0.51162 0.22076 0.51318 0.27469 0.51093 0.30393 0.51319 0.27470 0.51092 0.30392 0.51078 0.25438 0.51075 0.25487 0.51354 0.27106 0.51083 0.25349 0.51082 0.25401 0.51353 0.27146 0.51075 0.25491 0.51354 0.27107 0.51078 0.25436 0.51082 0.25400 0.51083 0.25349 0.51354 0.27145 0.51327 0.28596 0.51327 0.28593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.151679 -0.151674 -0.067497 -0.067421 0.410028 0.410041 0.460498 0.460434 -0.360049 -0.360026 -0.341693 -0.341726 -0.405350 -0.405385 -0.411037 -0.410989 -0.427346 -0.427471 -0.646959 -0.647206 -0.646940 -0.647232 -0.336831 -0.336869 0.233824 0.233806 0.233824 0.233822 0.221412 0.221432 0.267599 0.267621 0.212130 0.185140 0.212110 0.185156 0.234836 0.234379 0.215398 0.235681 0.235167 0.215013 0.234341 0.215386 0.234859 0.235182 0.235672 0.215014 0.200771 0.200804 0.00000 1.94891669e-04 2.64791886e+00 -1.77692435e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 6.7303 -0.0452 6.7305 -113.7909 -127.4894 -132.0937 -0.0529 -9.7745 -0.0404 10.6671 -3.0314 -7.6357 -0.0529 -9.7745 -0.0404 -0.8279 49.4517 -0.9557 -0.0670 213.1269 -1.5334 0.1941 12.2541 -0.4273 -19.8812 -11160.2519 -4521.0453 -1035.1180 -2.6742 -46.3534 0.6884 11.5238 403.2143 13.5863 -2337.3019 -2021.3768 -975.5867 2.3490 140.3818 0.0399 0 -995.331366 7.043E-9 1.267E-5 7.9307048,-2.2537472,-5.6769576,-0.0393357,-7.26707,-0.0300569 C01 [X(C20H26N4)] 0.0001949 2.6479189 -0.0177692 @ 0.000032668 0.000047676 -0.000016227 -0.000025883 0.000051548 0.000019528 0.000010556 -0.000008560 0.000006467 -0.000008115 -0.000006934 -0.000006900 -0.000001232 -0.000043098 0.000027738 -0.000001181 -0.000045638 -0.000029400 0.000020230 0.000017229 -0.000014290 -0.000020310 0.000018293 0.000011075 -0.000005491 0.000022073 0.000004475 0.000005621 0.000024978 -0.000002936 -0.000000861 0.000004605 -0.000015198 0.000000927 0.000002172 0.000014964 -0.000012598 -0.000013375 0.000007731 0.000012904 -0.000014578 -0.000006255 -0.000011153 -0.000011770 0.000004311 0.000013529 -0.000010899 -0.000002768 0.000006905 0.000015989 -0.000002667 -0.000007526 0.000013754 -0.000000813 -0.000019453 0.000003715 0.000006495 -0.000007746 -0.000009065 -0.000001805 0.000017939 0.000001856 -0.000007219 0.000005295 -0.000012694 0.000000626 -0.000022937 -0.000028268 -0.000002608 0.000019786 -0.000028350 0.000000892 -0.000000305 -0.000003070 0.000000647 -0.000001126 -0.000002153 0.000000000 0.000003013 0.000001009 0.000005128 -0.000002975 0.000001100 -0.000004075 -0.000000458 -0.000002833 0.000003265 0.000000121 -0.000001204 -0.000003829 0.000000660 -0.000000564 0.000004643 -0.000002229 -0.000002324 -0.000006173 -0.000016583 -0.000002572 -0.000012070 0.000000617 0.000002539 0.000005031 0.000016921 -0.000001990 0.000009199 -0.000001446 0.000003570 -0.000008027 0.000005031 -0.000003181 0.000004954 0.000004199 -0.000000213 0.000004775 0.000004245 -0.000002538 0.000002866 0.000006063 0.000000879 0.000003055 0.000002486 0.000003170 0.000004155 -0.000001477 0.000004446 0.000002670 -0.000005967 0.000000277 -0.000001678 -0.000002597 -0.000001554 0.000000261 -0.000004602 -0.000003232 -0.000004898 -0.000001877 0.000000758 -0.000003402 -0.000007123 0.000001246 -0.000001465 0.000001858 0.000003699 -0.000000367 -0.000003403 0.000006031 0.000003885 0.000005082 0.000008041 -0.000003764 296.2407999999998 AuxInfo=1/0/N:19,20,21,22,13,15,14,16,9,11,10,12,17,18,23,24,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s3;s4s17;s1;s1;s2;s2;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000292338 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2407999999998 0 1 AuxInfo=1/0/N:19,20,21,22,13,15,14,16,9,11,10,12,17,18,23,24,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s3;s4s17;s1;s1;s2;s2;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31460.inp" -scrdir="/scratch/" chk=000292338-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 000292338 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000038 0.073116 0.024476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.457599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.1811557031 292 680 292 87 87 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:19,20,21,22,13,15,14,16,9,11,10,12,17,18,23,24,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s3;s4s17;s1;s1;s2;s2;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.166239 0.000000 6.567667 8.624109 0.000000 8.625690 6.567427 3.084749 0.000000 1.398352 9.400089 5.193147 7.295556 0.000000 9.399829 1.398345 7.293838 5.192925 8.511301 0.000000 4.279001 8.358818 2.444721 4.682331 2.880652 7.213262 0.000000 8.358155 4.278967 4.680321 2.444666 7.212807 2.880625 5.256012 0.000000 2.466761 8.729900 4.909084 6.784286 1.432354 7.871632 2.467556 6.705700 0.000000 8.726453 2.466733 6.781281 4.909009 7.868603 1.432367 6.703775 2.467517 7.450163 0.000000 2.468560 9.529808 4.341677 6.642359 1.436254 8.499191 2.462850 6.807252 2.454242 7.707702 0.000000 9.532152 2.468581 6.641842 4.341366 8.501669 1.436269 6.809753 2.462881 7.713008 2.454285 8.458665 0.000000 3.746685 8.199941 3.716399 5.543229 2.464773 7.213425 1.420443 5.748864 1.405052 6.871786 2.814749 6.847633 0.000000 8.196169 3.746683 5.539866 3.716444 7.209979 2.464807 5.746413 1.420439 6.871098 1.405055 6.842013 2.814839 6.159387 0.000000 3.747615 9.042587 2.941706 5.375725 2.468849 7.891045 1.423379 5.870397 2.821960 7.150775 1.401098 7.674857 2.434365 6.130710 0.000000 9.044878 3.747587 5.375357 2.941393 7.893499 2.468803 5.873018 1.423379 7.155749 2.821919 7.675093 1.401090 6.136129 2.434380 6.734060 0.000000 7.999684 8.740902 1.472848 2.483250 6.612847 7.385179 3.780793 4.670294 6.191443 7.032587 5.812448 6.525596 4.892019 5.782540 4.413513 5.165555 0.000000 8.741848 7.999502 2.483106 1.472864 7.386179 6.612684 4.671338 3.780752 7.034164 6.191454 6.525993 5.812161 5.784223 4.892126 5.165826 4.413218 1.554236 0.000000 1.467669 10.338314 7.585067 9.471683 2.482619 9.726771 5.173907 9.040028 2.876117 9.209777 3.810108 9.878772 4.281157 8.864157 4.951269 9.553678 8.954677 9.729781 0.000000 1.468193 11.041440 7.220461 9.367491 2.485193 10.255580 5.173469 9.116667 3.809320 9.422988 2.879219 10.489277 4.949629 8.838059 4.280261 9.960780 8.690282 9.357556 2.539676 0.000000 10.336254 1.467658 9.469388 7.584873 9.725166 2.482613 9.039338 5.173839 9.211515 2.876070 9.874628 3.810122 8.866391 4.281113 9.549878 4.951215 9.728490 8.954569 10.485428 11.087735 0.000000 11.043384 1.468160 9.366663 7.220122 10.257621 2.485135 9.118653 5.173422 9.428146 3.809258 10.488612 2.879190 8.843328 4.949606 9.959960 4.280225 9.356945 8.689969 11.091874 12.033579 2.539649 0.000000 5.749141 8.167909 1.309638 3.518382 4.350794 6.923642 1.470294 4.645302 3.805550 6.531985 3.816846 6.280944 2.506145 5.456436 2.531588 5.161001 2.390949 3.404675 6.604250 6.613173 9.024955 8.837470 0.000000 8.167096 5.749112 3.516071 1.309651 6.922966 4.350772 4.644907 1.470296 6.533103 3.805602 6.278617 3.816786 5.457968 2.506253 5.158441 2.531468 3.403457 2.390935 9.025160 8.835676 6.604234 6.613085 3.817675 0.000000 2.722995 8.836616 5.849937 7.529387 2.198450 8.116820 3.446213 7.286801 1.093495 7.829426 3.455755 7.981575 2.158405 7.419792 3.915216 7.581088 7.050184 7.896721 2.528530 4.185285 9.299098 9.426471 4.664133 7.278867 0.000000 8.830712 2.723027 7.525619 5.849898 8.111565 2.198518 7.283330 3.446159 7.827411 1.093510 7.974146 3.455834 7.418715 2.158358 7.574376 3.915189 7.894774 7.050247 9.294913 9.418715 2.528536 4.185281 7.276623 4.664192 8.180476 0.000000 2.719767 10.207768 4.991047 7.305680 2.199349 9.179941 3.443091 7.457606 3.453702 8.265807 1.093807 9.234952 3.908377 7.376046 2.154389 8.443046 6.454409 7.081680 4.181511 2.526354 10.445161 11.251434 4.684635 6.873185 4.375726 8.432761 0.000000 10.211885 2.719918 7.305938 4.990618 9.184076 2.199451 7.461405 3.443124 8.272779 3.453806 9.236483 1.093835 7.383160 3.908494 8.444192 2.154385 7.081632 6.453970 10.451229 11.253820 4.181650 2.526464 6.876507 4.684520 8.442019 4.375886 10.071631 0.000000 4.627249 7.893028 4.021571 5.461176 3.453330 6.958716 2.178300 5.671213 2.163413 6.836658 3.912683 6.446241 1.097943 6.225858 3.431912 5.801426 4.942204 5.850600 4.907088 5.924224 8.688403 8.369845 2.713853 5.508417 2.468899 7.481036 5.006315 6.839460 0.000000 7.886472 4.627249 5.456675 4.021768 6.952565 3.453373 5.666580 2.178311 6.833350 2.163438 6.437945 3.912773 6.223433 1.097943 5.793581 3.431931 5.848457 4.942493 8.683388 8.361783 4.907046 5.924199 5.505264 2.714051 7.479415 2.468848 6.829599 5.006431 6.477482 0.000000 4.640566 9.382758 2.613787 5.132501 3.465706 8.154970 2.164199 5.874619 3.917184 7.321579 2.175426 7.921163 3.419906 6.166248 1.095390 6.866511 4.034091 4.684285 5.934664 4.925183 9.890576 10.356619 2.729920 4.950229 5.010285 7.750107 2.490092 8.743281 4.327349 5.716975 0.000000 9.386922 4.640562 5.133393 2.613299 8.159252 3.465672 5.878952 2.164189 7.328155 3.917149 7.923352 2.175408 6.173257 3.419911 6.868390 1.095397 4.684698 4.033589 9.896144 10.359402 5.934633 4.925183 4.954356 2.729695 7.758249 5.010263 8.744186 2.490045 5.726290 4.327353 6.977126 0.000000 8.547553 9.814166 2.100942 3.409984 7.185100 8.449422 4.446177 5.687901 6.870415 8.061081 6.281583 7.583498 5.621734 6.773507 4.897522 6.208165 1.107517 2.168946 9.566509 9.141177 10.792419 10.429559 3.159793 4.348420 7.762976 8.900761 6.820849 8.123611 5.734785 6.759260 4.368591 5.687006 0.000000 8.299057 8.571459 2.175868 2.625597 6.901178 7.270350 4.022738 4.763409 6.257137 7.132601 6.302884 6.254538 4.877977 6.006693 4.942389 4.947794 1.115070 2.174597 9.106513 9.141689 9.673728 9.023985 2.554364 3.717684 6.991367 8.074207 7.069151 6.656416 4.681486 6.263257 4.773641 4.287141 1.805238 0.000000 9.814999 8.547774 3.409923 2.100939 8.450287 7.185397 5.688755 4.446765 8.062391 6.871315 7.583891 6.281350 6.774873 5.622865 6.208457 4.897260 2.169041 1.107510 10.793538 10.430134 9.567032 9.140997 4.349386 3.160540 8.902388 7.764155 8.123752 6.820150 6.760992 5.736433 5.686808 4.367614 2.396057 2.542312 0.000000 8.572341 8.299124 2.625106 2.175874 7.271277 6.901261 4.764276 4.022866 7.134196 6.257488 6.254707 6.302737 6.008342 4.878413 4.947745 4.942167 2.174388 1.115072 9.675036 9.024453 9.106718 9.141568 3.718656 2.554530 8.076236 6.991836 6.656141 7.068810 6.265401 4.682216 4.286137 4.773106 2.541954 3.084342 1.805256 0.000000 2.143165 10.791391 7.630521 9.646656 2.818380 10.161458 5.215269 9.404389 2.864622 9.755687 4.177096 10.175091 4.197398 9.379069 5.174947 9.812920 8.946490 9.863011 1.109308 3.285846 11.058563 11.437000 6.581837 9.340265 2.323790 9.940886 4.672776 10.667499 4.685500 9.281357 6.193998 10.044528 9.515774 9.001644 10.887717 9.902349 0.000000 2.143882 9.447947 7.636171 9.192309 2.821821 8.931576 5.220710 8.520993 2.869537 8.485464 4.180579 9.147843 4.202937 8.279010 5.179444 8.952800 8.949317 9.614817 1.109450 3.281994 9.561834 10.167965 6.588302 8.675720 2.327172 8.542555 4.675365 9.687629 4.689954 8.177915 6.198586 9.354955 9.666792 9.039294 10.682838 9.611893 1.792935 0.000000 2.108421 11.115298 8.568782 10.477458 3.388680 10.565552 6.190667 9.974075 3.961638 10.000863 4.576916 10.808174 5.365370 9.703122 5.829433 10.528307 9.965393 10.716695 1.101446 2.574983 11.151046 11.899033 7.639616 9.977610 3.616606 9.993953 4.731864 11.397243 6.008531 9.462880 6.747422 10.917497 10.548855 10.160317 11.789869 10.602703 1.787083 1.787419 0.000000 2.144268 11.779895 7.087706 9.495659 2.822770 10.906148 5.215842 9.514412 4.179455 10.053840 2.866890 11.045126 5.175125 9.343253 4.195559 10.396934 8.552258 9.314644 3.286118 1.109119 11.898588 12.771952 6.596343 9.068584 4.680329 10.112821 2.317871 11.817532 6.189322 8.833230 4.702825 10.715980 8.875249 9.055612 10.350207 8.946072 3.767144 4.167397 3.350734 0.000000 2.144254 10.559427 7.094631 9.033464 2.825332 9.767624 5.220470 8.641274 4.178922 8.825137 2.875608 10.103493 5.176326 8.237935 4.203371 9.586936 8.555622 9.052362 3.281609 1.109220 10.519002 11.644807 6.601972 8.382690 4.676348 8.740996 2.332231 10.937176 6.188202 7.666483 4.712989 10.069832 9.038109 9.092141 10.135365 8.625746 4.166799 3.756226 3.347310 1.792848 0.000000 2.108224 11.668952 8.299889 10.398272 3.389904 10.977084 6.190110 10.032192 4.574939 10.165951 3.964517 11.280543 5.827948 9.682813 5.364566 10.840180 9.766690 10.434452 2.574210 1.101481 11.629631 12.643742 7.645870 9.833922 4.734581 10.090488 3.614750 12.021514 6.734173 9.216178 6.026637 11.272288 10.227122 10.186611 11.511758 10.109331 3.350187 3.347043 2.132290 1.786677 1.787060 0.000000 9.445460 2.143922 9.190130 7.636474 8.929566 2.822089 8.519970 5.221086 8.486508 2.869768 9.143624 4.180923 8.280535 4.203272 8.948994 5.179806 9.613617 8.949717 9.561122 10.163684 1.109459 3.281741 8.675208 6.588788 8.545821 2.327194 9.681695 4.675741 8.181910 4.690267 9.349679 6.198967 10.681830 9.610336 9.667774 9.040313 10.183577 8.626477 10.177081 11.015613 9.591490 10.655767 0.000000 11.114319 2.108385 10.475549 8.568544 10.564944 3.388649 9.974109 6.190589 10.003637 3.961581 10.804888 4.576900 9.706234 5.365318 10.525255 5.829365 10.715580 9.965238 11.152289 11.895885 1.101441 2.574942 9.977932 7.639577 9.999334 3.616609 11.391987 4.731973 9.468784 6.008482 10.912573 6.747379 11.788886 10.601597 10.549195 10.160454 11.708216 10.179000 11.783043 12.748114 11.356177 12.378300 1.787453 0.000000 10.787132 2.143103 9.643357 7.629875 10.157870 2.818094 9.402310 5.214711 9.755761 2.864266 10.168868 4.176772 9.379932 4.196919 9.807307 5.174444 9.861199 8.945944 11.056456 11.430375 1.109299 3.286051 9.339086 6.581317 9.943417 2.323725 10.659083 4.672661 9.285242 4.685044 10.037057 6.193515 10.886128 9.900782 9.516192 9.001167 11.684808 10.182429 11.704715 12.207302 10.775941 12.002193 1.792922 1.787080 0.000000 10.562926 2.144133 9.032556 7.093590 9.770927 2.824812 8.643733 5.219803 8.831254 4.178318 10.104072 2.875041 8.243772 5.175695 9.587014 4.202761 9.051123 8.554558 10.524727 11.646589 3.281741 1.109205 8.384433 6.601222 8.749780 4.675821 10.936280 2.331874 7.674890 6.187561 10.067967 4.712439 10.134082 8.624408 9.036843 9.091491 10.784147 9.597160 11.361117 12.377703 11.353336 12.245482 3.756111 3.347845 4.166931 0.000000 11.782510 2.144264 9.495772 7.087954 10.908965 2.823088 9.517431 5.216358 10.059926 4.179856 11.045166 2.867314 9.349627 5.175643 10.396903 4.196051 9.315064 8.552545 11.903432 12.772462 3.285872 1.109121 9.071562 6.596815 10.121480 4.680763 11.815712 2.318350 8.842577 6.189844 10.713858 4.703348 10.350655 8.946990 8.875698 9.055786 12.214793 11.020522 12.751911 13.454635 12.376358 13.439060 4.167155 3.350078 3.767134 1.792872 0.000000 11.670086 2.108217 10.397129 8.299563 10.978368 3.389872 10.033581 6.190069 10.170379 4.574902 11.279164 3.964492 9.687381 5.827939 10.838756 5.364530 10.433665 9.766396 11.632980 12.642890 2.574228 1.101471 9.835235 7.645800 10.097541 4.734608 12.018373 3.614840 9.223503 6.734165 11.268969 6.026631 11.511036 10.108631 10.227063 10.186547 12.008081 10.659295 12.380603 13.437762 12.242757 13.185446 3.346463 2.132296 3.350817 1.787068 1.786634 0.000000 6.297174 7.859636 2.117489 3.483991 4.922844 6.668229 2.193508 4.595533 4.076272 6.510049 4.655910 5.860372 2.672714 5.561688 3.494320 4.796915 2.614980 3.628824 6.951496 7.320714 8.844924 8.360128 1.114532 3.962598 4.734822 7.348979 5.611300 6.304289 2.406295 5.823371 3.825759 4.434702 3.468002 2.280861 4.441115 4.223681 6.823475 6.831812 8.030172 7.375198 7.380637 8.300867 8.567361 9.736973 9.248301 7.813886 8.555614 9.369632 0.000000 7.856359 6.297340 3.479782 2.117491 6.665031 4.923010 4.592583 2.193560 6.508669 4.076535 5.855416 4.655984 5.560690 2.672983 4.791639 3.494271 3.626649 2.614942 8.842714 8.355906 6.951705 7.320797 3.960332 1.114515 7.348759 4.735107 6.298353 5.611315 5.824006 2.406702 4.427734 3.825553 4.439333 4.221780 3.469201 2.281199 9.246732 8.565852 9.734265 8.549887 7.810067 9.365970 6.832566 8.030360 6.823148 7.380070 7.375789 8.300989 4.392012 0.000000 C20H26N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2407999999998 AuxInfo=1/0/N:19,20,21,22,13,15,14,16,9,11,10,12,17,18,23,24,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s3;s4s17;s1;s1;s2;s2;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2455062 0.1041780 0.0799060 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= 19306 NPrTT= 97602 LenC2= 15266 LenP2D= 45701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 265 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -994.973557804621 -995.071748593089 -0.098190788468 -995.214981756200 -0.143233163111 -994.620781071115 0.594200685086 -995.266343404904 -0.645562333790 -995.328444827290 -0.062101422385 -995.330953953905 -0.002509126616 -995.331067963498 -0.000114009593 -995.331120277214 -0.000052313716 -995.331357452961 -0.000237175748 -995.331361640143 -0.000004187182 -995.331359554959 0.000002085184 -995.331362150155 -0.000002595196 -995.331362262100 -0.000000111944 -995.331362263505 -0.000000001405 -995.331362263686 -0.000000000181 -995.331362263739 -0.000000000052 -995.331362263790 -0.000000000052 -995.331362264 18 9.901759014760e+02 -5.997947108182e+03 2.170258688739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 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= 640000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.14D+03 2.03D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 4.41D+02 3.14D+00. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.72D+00 1.16D-01. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.01D-04 2.26D-03. 83 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.23D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.29D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.89D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 694 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.034 0.070 354.936 35.329 0.021 206.650 446.889 0.216 734.422 87.211 0.047 414.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6819.300S 2018-04-10T04:51:31.000+02:00 -14.02249 -14.02247 -13.96596 -13.96592 -9.94029 -9.94027 -9.93066 -9.93064 -9.93041 -9.93039 -9.91510 -9.91507 -9.90235 -9.90228 -9.89418 -9.89415 -9.89000 -9.88998 -9.88992 -9.88990 -9.88847 -9.88844 -9.88794 -9.88790 -0.86614 -0.86613 -0.82502 -0.80677 -0.75689 -0.75475 -0.68872 -0.67815 -0.67415 -0.67391 -0.65343 -0.65210 -0.64947 -0.61177 -0.59809 -0.55944 -0.53855 -0.53791 -0.52647 -0.51142 -0.48593 -0.48070 -0.46767 -0.46681 -0.43830 -0.43436 -0.42113 -0.41433 -0.41432 -0.41074 -0.39962 -0.39753 -0.39105 -0.39023 -0.37236 -0.36618 -0.36613 -0.36520 -0.36519 -0.36113 -0.35665 -0.35310 -0.35191 -0.33912 -0.33899 -0.33173 -0.32488 -0.32192 -0.32007 -0.29674 -0.29309 -0.28275 -0.28242 -0.27476 -0.26906 -0.22571 -0.21830 -0.21312 -0.21286 -0.17897 -0.17398 -0.15781 -0.15483 -0.05226 -0.04467 -0.02270 -0.02210 0.03153 0.03559 0.07023 0.07026 0.08235 0.08240 0.09479 0.09487 0.10431 0.10484 0.11718 0.12234 0.12643 0.12803 0.13438 0.13502 0.13865 0.13914 0.14095 0.14139 0.14193 0.14358 0.15008 0.15265 0.16391 0.16576 0.16765 0.17333 0.18376 0.18378 0.18719 0.19215 0.19544 0.20671 0.20788 0.21579 0.21592 0.21654 0.22231 0.22364 0.22542 0.23450 0.23707 0.24162 0.24440 0.25457 0.26633 0.28756 0.28911 0.29505 0.29644 0.30316 0.30805 0.31341 0.31532 0.31930 0.32558 0.32583 0.32839 0.32972 0.33433 0.34556 0.34918 0.35227 0.35400 0.35418 0.35897 0.35990 0.36709 0.37474 0.37859 0.37908 0.38535 0.38846 0.40034 0.40440 0.40576 0.40874 0.41627 0.41800 0.41894 0.42334 0.42538 0.43082 0.43644 0.44316 0.44927 0.44990 0.45327 0.45773 0.45830 0.47645 0.47961 0.48840 0.49552 0.50642 0.52094 0.52170 0.52598 0.54917 0.55191 0.57624 0.57743 0.58149 0.58583 0.59353 0.64057 0.64527 0.64813 0.64825 0.65965 0.66757 0.67366 0.68035 0.69292 0.69449 0.71641 0.72719 0.73804 0.74605 0.76180 0.76344 0.77871 0.80544 0.81815 0.84261 0.84702 0.88894 0.89919 0.90687 0.91934 0.93222 0.93992 0.95106 0.96043 0.97090 0.98249 0.98825 0.99039 1.00885 1.01896 1.03121 1.05178 1.05352 1.05385 1.06047 1.06795 1.08536 1.08645 1.09802 1.09819 1.10690 1.10704 1.12293 1.13157 1.13449 1.13574 1.13651 1.14420 1.18000 1.19794 1.22735 1.24310 1.30846 1.31133 1.31744 1.32289 1.34514 1.34591 1.39077 1.39669 1.47454 1.48397 1.53227 1.54703 1.55910 1.56054 22.30011 22.32666 22.52535 22.52541 22.54610 22.55702 22.55864 22.56912 22.56921 22.59104 22.59117 22.61314 22.62097 22.64834 22.68930 22.69450 22.76080 22.76377 22.80088 22.80404 31.55291 31.55308 31.55497 31.57898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.151738 -0.151721 -0.067567 -0.067486 0.410197 0.410173 0.460508 0.460452 -0.360141 -0.360118 -0.341853 -0.341856 -0.405328 -0.405353 -0.411033 -0.410996 -0.427346 -0.427475 -0.646924 -0.647083 -0.646921 -0.647087 -0.336774 -0.336819 0.233842 0.233823 0.233880 0.233871 0.221395 0.221409 0.267581 0.267605 0.212132 0.185141 0.212109 0.185156 0.234832 0.234371 0.215375 0.235668 0.235146 0.214969 0.234335 0.215367 0.234858 0.235154 0.235652 0.214966 0.200806 0.200846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N N C C C C C C C C C C C C C C C C C C C C -0.151738 -0.151721 -0.067567 -0.067486 0.410197 0.410173 0.460508 0.460452 -0.126299 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0114 14.2312 18.2326 39.2687 50.6643 59.0725 75.6771 77.9081 91.2591 103.0097 111.1546 114.5378 151.9226 158.6396 164.3588 203.2718 203.6476 231.3397 236.0349 251.8459 253.5323 282.6395 289.1531 321.3696 364.2714 387.9604 394.9895 407.0445 426.1307 428.4468 435.9448 449.0872 475.3186 485.1335 508.4817 528.1550 547.6486 571.6864 578.9889 633.3955 634.1767 721.2448 722.2159 739.9836 740.7763 806.7365 806.9368 826.5894 826.7747 842.0680 845.1097 859.2267 914.1594 937.9604 942.4934 943.0476 943.1367 971.5792 975.0876 985.5214 986.0281 997.6037 997.6416 1031.9034 1036.6794 1058.0893 1058.1603 1091.7366 1107.0216 1107.0377 1109.3660 1109.3696 1128.3539 1128.6464 1165.2588 1165.2891 1189.3099 1192.9578 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