Gaussian 09 GINC-KIMIK2022 CBGUSER 000269218 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 318.2661999999998 0 1 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:45NN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1s4;s1;s2s4;s3s5;s6;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30003.inp" -scrdir="/scratch/" chk=000269218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269218 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 14 14 14 12 12 12 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 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 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 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 4 5 6 3 7 8 5 7 27 8 28 9 29 30 10 11 12 13 14 16 15 17 18 31 19 32 20 33 21 34 22 35 23 36 24 37 24 38 25 39 26 40 25 41 26 42 43 44 45 1.4949 1.4955 1.4813 1.3608 1.3158 1.3146 1.5412 1.5027 1.0981 1.5014 1.098 1.5084 1.118 1.1189 1.4775 1.4795 1.4025 1.4025 1.4053 1.4042 1.404 1.4036 1.3977 1.089 1.3976 1.0895 1.3962 1.0894 1.3969 1.0882 1.3976 1.0923 1.3976 1.0917 1.3986 1.0894 1.3986 1.0894 1.3996 1.0886 1.3993 1.0887 1.3981 1.0892 1.3983 1.0892 1.0888 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 3 2 1 1 5 5 7 1 1 4 4 8 1 1 1 9 9 29 2 2 4 3 3 5 6 6 12 7 7 14 8 8 15 9 9 18 9 9 19 10 10 20 11 11 21 10 10 22 11 11 23 12 12 24 13 13 24 14 14 25 15 15 26 16 16 25 17 17 26 18 18 19 20 20 22 21 21 23 1 1 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 6 7 8 7 27 7 27 27 8 28 8 28 28 9 29 30 29 30 30 4 10 10 5 11 11 12 13 13 14 16 16 15 17 17 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 24 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 19 43 43 22 44 44 23 45 45 119.5135 119.2841 122.9413 122.8823 114.6983 121.2175 114.5854 120.7747 115.0998 114.6678 120.6668 114.5408 120.8445 115.4525 117.6175 105.9504 105.7893 110.6331 110.5892 105.4548 122.4504 119.8405 117.6768 122.5913 119.5739 117.8231 120.1788 120.1084 119.7128 119.6889 120.3474 119.9614 120.343 119.5292 120.1278 120.043 120.1831 119.7728 120.0441 120.1395 119.815 119.8314 120.0086 120.1505 119.7104 120.3521 119.9299 119.8195 119.7917 120.3847 119.7429 119.7675 120.4873 120.1656 119.8677 119.9665 120.1664 119.8653 119.9682 120.172 119.9011 119.9261 120.2188 119.838 119.9426 120.1789 119.7577 120.0623 120.1818 119.7555 120.0618 119.8673 120.0629 120.0695 120.0315 119.9562 120.0115 120.0133 119.9757 120.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 6 6 6 6 4 4 4 5 5 5 7 3 3 2 2 7 7 27 27 1 1 5 5 27 27 1 1 4 4 28 28 1 1 29 29 30 30 2 2 4 4 3 3 5 5 6 6 13 13 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 5 5 6 6 6 6 6 6 3 7 7 8 8 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 7 27 8 28 9 29 30 9 29 30 8 4 10 5 11 8 28 8 28 2 10 2 10 2 10 3 11 3 11 3 11 12 13 12 13 12 13 14 16 14 16 15 17 15 17 18 31 18 31 19 32 19 32 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 24 37 24 37 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 19 43 19 43 18 43 18 43 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 45 145.428 -0.1289 -145.1185 0.1817 36.1718 -88.1019 160.2544 -36.3647 -160.6385 87.7178 0.2198 0.6218 -177.2614 -0.9313 177.7932 0.0252 -145.3539 144.6529 -0.7262 64.9166 -117.1568 -0.6831 177.2435 -147.3685 30.5581 -64.7882 116.4662 0.7505 -177.9951 148.0519 -30.6937 -89.4241 90.5974 32.4729 -147.5057 148.9359 -31.0426 -140.4045 39.036 41.6125 -138.947 -125.6865 54.3178 53.0984 -126.8974 179.7335 -0.6569 -0.2879 179.3217 -179.7584 0.6689 0.2629 -179.3098 -179.9259 1.1954 0.6314 -178.2473 179.7273 -1.0132 -0.8337 178.4257 -179.3898 1.6153 0.606 -178.389 179.1837 -1.3619 -0.8121 178.6423 0.0815 179.9584 -179.5297 0.3472 -0.0315 -179.8697 179.5426 -0.2956 0.0067 -179.6684 178.8838 -0.7913 0.0108 -179.7047 179.01 -0.7055 0.399 -179.9744 -178.8561 0.7705 0.4022 -179.9488 -179.0482 0.6008 0.1507 179.9573 -179.726 0.0806 -0.1758 -179.9823 179.6623 -0.1443 -0.4428 179.8996 179.2321 -0.4254 -0.4202 179.919 179.295 -0.3658 0.239 179.8963 -179.3865 0.2708 0.2124 179.8731 -179.4356 0.2251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15961 LenP2D= 49586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00485 0.00600 0.00691 0.00798 0.01145 0.01199 0.01297 0.01505 0.01719 0.01763 0.01838 0.02040 0.02060 0.02072 0.02077 0.02081 0.02089 0.02089 0.02097 0.02100 0.02103 0.02103 0.02105 0.02105 0.02109 0.02110 0.02112 0.02112 0.02114 0.02115 0.02116 0.02118 0.02120 0.02125 0.02158 0.02199 0.02535 0.02637 0.04287 0.04652 0.06284 0.07180 0.10623 0.11519 0.11609 0.13815 0.15644 0.15764 0.15960 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16029 0.16044 0.17169 0.17230 0.18921 0.21883 0.21955 0.21997 0.22000 0.22003 0.22006 0.22936 0.23086 0.23426 0.23626 0.24375 0.24860 0.24901 0.25017 0.25417 0.25830 0.27112 0.27624 0.29901 0.31304 0.31667 0.31743 0.31779 0.32348 0.33903 0.33983 0.34553 0.34612 0.34801 0.34869 0.34886 0.34893 0.34902 0.34908 0.34925 0.34943 0.34946 0.34956 0.34961 0.34967 0.35051 0.35151 0.35551 0.36974 0.39565 0.41485 0.41637 0.41649 0.41687 0.41706 0.43811 0.45122 0.45275 0.45356 0.45422 0.45630 0.45781 0.45891 0.45904 0.46014 0.46130 0.47441 0.54140 0.60144 0.62885 RFO step: Lambda=-2.17055645D-07. 1 2 0.00116659 0.00000070 0.00000045 0.00000025 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.86347 2.86180 2.86266 2.69248 2.53192 2.53164 2.92215 2.80976 2.07075 2.81024 2.07079 2.87582 2.08891 2.08902 2.79937 2.79966 2.68367 2.68346 2.69027 2.69300 2.69048 2.69278 2.67009 2.07495 2.67023 2.07494 2.66644 2.07064 2.66636 2.07057 2.65930 2.06718 2.65956 2.06720 2.67299 2.07047 2.67284 2.07047 2.67153 2.07061 2.67163 2.07062 2.67831 2.07052 2.67818 2.07049 2.07029 2.07072 2.07075 2.05890 2.05808 2.11900 2.11935 2.02489 2.05944 2.01426 2.03569 2.06219 2.02652 2.06072 2.01371 2.03669 2.05976 2.07190 1.82397 1.82495 1.92684 1.92714 1.87705 2.14158 2.04457 2.09692 2.14167 2.04470 2.09664 2.10774 2.10870 2.06672 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0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00030 0.00042 -0.00007 -0.00002 -0.00002 0.00016 0.00002 0.00005 -0.00016 -0.00023 -0.00019 0.00009 -0.00016 0.00034 -0.00005 0.00001 0.00007 0.00004 0.00005 -0.00014 -0.00001 0.00011 -0.00010 -0.00005 0.00017 -0.00012 0.00007 -0.00014 0.00007 -0.00006 0.00002 0.00005 -0.00010 0.00014 -0.00004 -0.00006 0.00006 0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00003 0.00000 0.00001 0.00020 -0.00021 -0.00002 0.00011 -0.00009 0.00003 -0.00008 0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00010 0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00002 0.00008 -0.00044 -0.00035 0.00038 0.00034 0.00079 0.00077 0.00089 0.00053 0.00050 0.00062 0.00045 -0.00002 -0.00017 -0.00043 0.00001 0.00035 -0.00019 0.00015 -0.00039 -0.00026 -0.00010 -0.00037 -0.00022 -0.00024 -0.00009 0.00018 -0.00028 0.00003 -0.00044 0.00039 -0.00007 0.00039 0.00040 0.00040 0.00041 0.00029 0.00030 0.00008 0.00025 -0.00006 0.00010 0.00066 0.00061 0.00109 0.00104 -0.00004 -0.00008 -0.00005 -0.00008 0.00000 -0.00004 0.00000 -0.00003 0.00014 0.00015 -0.00002 -0.00001 -0.00011 -0.00011 0.00005 0.00004 0.00013 0.00017 0.00018 0.00022 -0.00016 -0.00004 -0.00021 -0.00009 0.00006 0.00005 0.00010 0.00009 0.00003 0.00005 0.00006 0.00009 -0.00002 -0.00004 -0.00003 -0.00006 -0.00004 -0.00010 -0.00009 -0.00015 -0.00003 -0.00007 -0.00003 -0.00006 0.00009 0.00003 -0.00003 -0.00009 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00006 0.00005 -0.00008 0.00005 -0.00002 0.00011 -0.00001 0.00000 0.00002 0.00004 0.00005 -0.00008 0.00011 -0.00002 2.86311 2.86179 2.86242 2.69295 2.53173 2.53152 2.92196 2.80989 2.07080 2.81021 2.07082 2.87578 2.08896 2.08906 2.79943 2.79956 2.68361 2.68342 2.69020 2.69293 2.69033 2.69280 2.67007 2.07492 2.67021 2.07491 2.66641 2.07063 2.66640 2.07057 2.65931 2.06717 2.65947 2.06719 2.67296 2.07046 2.67279 2.07046 2.67152 2.07060 2.67158 2.07062 2.67825 2.07050 2.67819 2.07048 2.07027 2.07070 2.07071 2.05919 2.05850 2.11893 2.11933 2.02487 2.05959 2.01427 2.03574 2.06203 2.02629 2.06053 2.01380 2.03652 2.06010 2.07185 1.82399 1.82502 1.92687 1.92720 1.87691 2.14157 2.04468 2.09682 2.14162 2.04487 2.09653 2.10781 2.10855 2.06679 2.11587 2.09594 2.07124 2.11572 2.09595 2.07140 2.11037 2.08301 2.08956 2.11040 2.08344 2.08908 2.10585 2.09706 2.07999 2.10574 2.09685 2.08030 2.10389 2.05749 2.12178 2.10385 2.05764 2.12168 2.09488 2.09348 2.09480 2.09487 2.09337 2.09492 2.09714 2.09202 2.09400 2.09709 2.09217 2.09390 2.10010 2.09037 2.09270 2.10000 2.09047 2.09271 2.08899 2.09707 2.09708 2.08812 2.09695 2.09811 2.08828 2.09675 2.09815 2.55297 -0.04167 -2.55284 0.04196 0.60097 -1.55489 2.75811 -0.63124 -2.78710 1.52590 -0.00297 0.14709 -2.97875 -0.14396 2.97836 -0.00218 -2.53562 2.53448 0.00103 1.02577 -2.13202 -0.13643 2.98896 -2.66357 0.46182 -1.02496 2.13646 0.13841 -2.98335 2.66328 -0.45848 -1.56470 1.56829 0.53943 -2.61077 2.61266 -0.53754 -2.88423 0.23927 0.27268 -2.88700 2.87970 -0.24509 -0.28065 2.87775 3.12341 -0.04190 -0.00978 3.10810 -3.12311 0.04287 0.01007 -3.10713 3.12910 0.01324 0.00535 -3.11051 -3.12650 0.00860 -0.00254 3.13256 -3.13070 -0.01548 -0.00568 3.10954 3.12844 -0.00690 0.00323 -3.13212 0.00138 3.13569 -3.11640 0.01790 -0.00197 -3.13598 3.11515 -0.01886 -0.00240 -3.13649 3.11370 -0.02039 0.00190 3.13618 -3.11356 0.02071 -0.00322 -3.14092 -3.13807 0.00741 0.00299 3.14073 3.13811 -0.00734 0.00692 3.13861 -3.12738 0.00430 -0.00663 -3.13832 3.12737 -0.00431 -0.00341 3.14064 3.13067 -0.00846 0.00438 -3.13995 -3.12989 0.00896 0.00622 -3.13784 -3.13927 -0.00014 -0.00682 3.13751 3.13863 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000023 0.006933 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.303994e-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 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 4 5 6 3 7 8 5 7 27 8 28 9 29 30 10 11 12 13 14 16 15 17 18 31 19 32 20 33 21 34 22 35 23 36 24 37 24 38 25 39 26 40 25 41 26 42 43 44 45 1.5153 1.5144 1.5149 1.4248 1.3398 1.3397 1.5463 1.4869 1.0958 1.4871 1.0958 1.5218 1.1054 1.1055 1.4814 1.4815 1.4201 1.42 1.4236 1.4251 1.4237 1.425 1.413 1.098 1.413 1.098 1.411 1.0957 1.411 1.0957 1.4072 1.0939 1.4074 1.0939 1.4145 1.0956 1.4144 1.0956 1.4137 1.0957 1.4138 1.0957 1.4173 1.0957 1.4172 1.0957 1.0956 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 4 5 3 2 1 1 5 5 7 1 1 4 4 8 1 1 1 9 9 29 2 2 4 3 3 5 6 6 12 7 7 14 8 8 15 9 9 18 9 9 19 10 10 20 11 11 21 10 10 22 11 11 23 12 12 24 13 13 24 14 14 25 15 15 26 16 16 25 17 17 26 18 18 19 20 20 22 21 21 23 1 1 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 6 7 8 7 27 7 27 27 8 28 8 28 28 9 29 30 29 30 30 4 10 10 5 11 11 12 13 13 14 16 16 15 17 17 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 24 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 19 43 43 22 44 44 23 45 45 117.966 117.9194 121.4098 121.4298 116.0177 117.9969 115.4085 116.6364 118.1547 116.1109 118.0708 115.3772 116.6935 118.0155 118.7114 104.506 104.5619 110.3996 110.417 107.5471 122.7036 117.1453 120.1448 122.7087 117.1527 120.1289 120.7643 120.8195 118.4144 121.234 120.0874 118.6706 121.2274 120.0811 118.6846 120.9188 119.3445 119.7228 120.9189 119.3742 119.6921 120.6581 120.1512 119.1745 120.6495 120.1292 119.2042 120.5455 117.8795 121.574 120.5397 117.8988 121.5606 120.027 119.9478 120.0239 120.0281 119.9402 120.0303 120.1566 119.8633 119.9787 120.1506 119.8765 119.9716 120.3272 119.7703 119.9021 120.3186 119.7809 119.9002 119.6891 120.1537 120.1547 119.6408 120.1467 120.2123 119.6555 120.1338 120.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 6 6 4 4 4 5 5 5 7 3 3 2 2 7 7 27 27 1 1 5 5 27 27 1 1 4 4 28 28 1 1 29 29 30 30 2 2 4 4 3 3 5 5 6 6 13 13 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 5 5 6 6 6 6 6 6 3 7 7 8 8 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 7 27 8 28 9 29 30 9 29 30 8 4 10 5 11 8 28 8 28 2 10 2 10 2 10 3 11 3 11 3 11 12 13 12 13 12 13 14 16 14 16 15 17 15 17 18 31 18 31 19 32 19 32 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 24 37 24 37 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 19 43 19 43 18 43 18 43 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 146.2995 -2.3673 -146.2886 2.3847 34.3875 -89.1328 157.9772 -36.1976 -159.7179 87.3921 -0.1959 8.4292 -170.66 -8.2234 170.6466 -0.1452 -145.2696 145.2061 0.0817 58.787 -122.1503 -7.7955 171.2672 -152.5975 26.4652 -58.7364 122.4261 7.929 -170.9085 152.5724 -26.2651 -89.6733 89.8333 30.8842 -149.6092 149.6778 -30.8156 -165.2592 13.6948 15.6272 -165.4188 164.9569 -14.0776 -16.1424 164.823 178.9606 -2.3961 -0.5576 178.0856 -178.9409 2.4586 0.5771 -178.0235 179.2761 0.75 0.3076 -178.2184 -179.1287 0.499 -0.1481 179.4796 -179.3832 -0.897 -0.3354 178.1507 179.2558 -0.3933 0.1968 -179.4522 0.0758 179.6589 -178.5624 1.0207 -0.1147 -179.6816 178.4815 -1.0854 -0.1364 -179.7053 178.4039 -1.165 0.111 179.6956 -178.389 1.1955 -0.1828 -179.9578 -179.7965 0.4285 0.1661 179.9488 179.8021 -0.4152 0.3982 179.8315 -179.1846 0.2487 -0.379 -179.8123 179.1875 -0.2458 -0.1975 179.9443 179.3709 -0.4873 0.2554 -179.9088 -179.3287 0.5071 0.3569 -179.785 -179.8684 -0.0103 -0.394 179.7704 179.8236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2661999999998 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:45NN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1s4;s1;s2s4;s3s5;s6;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134757 0.000000 3.133825 1.360804 0.000000 1.494915 2.472088 2.864854 0.000000 1.495451 2.864807 2.471587 1.541204 0.000000 1.481288 4.590648 4.588196 2.571136 2.568593 0.000000 2.523935 1.315758 2.351652 1.502720 2.561370 3.815872 0.000000 2.522855 2.349987 1.314605 2.559638 1.501415 3.811339 2.790009 0.000000 2.557589 5.399896 5.397559 3.029922 3.026553 1.508447 4.491048 4.485681 0.000000 3.618755 2.418448 3.695930 2.550244 3.917855 4.646189 1.477504 4.265228 5.220414 0.000000 3.615798 3.694406 2.415942 3.919775 2.552758 4.637289 4.267383 1.479457 5.214220 5.740316 0.000000 3.401687 5.851853 6.125134 3.389757 3.899180 2.523760 4.729858 5.392775 1.402483 5.089767 6.306213 0.000000 3.410295 6.138947 5.861589 3.915632 3.401283 2.522867 5.410073 4.737572 1.402479 6.321154 5.096282 2.425645 0.000000 3.793927 3.597150 4.781753 3.012942 4.508181 4.432888 2.492957 5.154276 4.989390 1.405340 6.621589 4.634830 6.266556 0.000000 4.398216 4.712317 3.527471 4.550889 3.106162 5.186939 5.127227 2.501696 5.389615 6.567224 1.403957 6.458015 4.944449 7.447871 0.000000 4.917805 2.949147 4.267528 3.740905 4.976343 6.015394 2.500228 5.073972 6.508383 1.404173 6.489141 6.301993 7.539048 2.432635 7.270954 0.000000 4.378452 4.334526 3.020389 4.938997 3.667525 5.360424 5.101003 2.491192 6.170113 6.539458 1.403648 7.349402 6.074571 7.388825 2.433022 7.270695 0.000000 4.648571 6.907849 7.140017 4.458001 4.854875 3.808187 5.793484 6.343789 2.425543 6.095916 7.141509 1.397685 2.797394 5.688867 7.046330 7.171532 8.284232 0.000000 4.654981 7.152478 6.916005 4.869306 4.465937 3.807569 6.360127 5.798519 2.425520 7.154482 6.102130 2.797396 1.397647 7.079388 5.694803 8.277881 7.180016 2.420778 0.000000 5.167065 4.775249 6.043210 4.363957 5.880816 5.677007 3.773834 6.508998 6.125343 2.424111 7.983826 5.545313 7.436378 1.396161 8.794777 2.801163 8.740017 6.456372 8.135534 0.000000 5.620274 5.987038 4.720894 5.915349 4.430665 6.275142 6.488234 3.779733 6.453098 7.939288 2.422032 7.598505 5.806580 8.815991 1.396857 8.620985 2.800826 8.110763 6.466500 10.172020 0.000000 6.038456 4.312003 5.648446 4.893282 6.246128 6.978989 3.779678 6.447084 7.410258 2.424209 7.876047 6.992751 8.531793 2.801070 8.646753 1.397612 8.642671 7.787938 9.192479 2.423287 10.004963 0.000000 5.604094 5.697302 4.358431 6.217748 4.838982 6.417046 6.468543 3.773690 7.113621 7.917423 2.422794 8.364889 6.788971 8.766781 2.801746 8.622377 1.397586 9.201005 7.799252 10.125434 2.422906 10.003008 0.000000 5.164795 7.495758 7.493408 5.098347 5.094460 4.311069 6.527867 6.521464 2.802627 7.057309 7.053637 2.423648 2.423626 6.832831 6.710325 8.113880 8.211181 1.398572 1.398575 7.707509 7.605406 8.857202 8.950740 0.000000 6.143024 5.064524 6.408025 5.145458 6.628051 6.837457 4.276202 7.062645 7.246291 2.798715 8.535416 6.665538 8.487429 2.423327 9.327658 2.423328 9.298911 7.469009 9.129144 1.399637 10.708491 1.398090 10.684622 8.674090 0.000000 6.132907 6.402832 5.058188 6.630778 5.148995 6.818680 7.063264 4.276346 7.238144 8.534090 2.796956 8.475769 6.670903 9.403524 2.424181 9.224557 2.423502 9.124050 7.481241 10.773751 1.399269 10.619873 1.398276 8.679789 11.325950 0.000000 2.267680 3.351810 3.855107 1.098144 2.305032 2.815628 2.205473 3.506076 2.770576 2.740096 4.779684 2.702509 3.725147 2.944199 5.183742 3.860812 5.904192 3.616325 4.431714 4.137207 6.543324 4.829400 7.125301 4.387617 4.942851 7.399990 0.000000 2.262041 3.858965 3.356028 2.305651 1.097962 2.801666 3.510654 2.208323 2.755403 4.778105 2.749509 3.698882 2.705772 5.302409 2.787038 5.795197 3.992438 4.408316 3.617705 6.632774 4.034571 7.031515 4.940675 4.375823 7.392622 4.958691 2.666046 0.000000 2.086711 4.915784 5.153081 3.021716 3.442810 1.118009 4.025914 4.596089 2.171155 4.551599 5.549655 2.687567 3.391027 4.027346 6.221708 5.954862 6.169365 4.058247 4.553681 5.139689 7.328191 6.752165 7.282379 4.821399 6.410754 7.800265 3.170837 3.833061 0.000000 2.085200 5.150219 4.906078 3.442328 3.014145 1.118880 4.597002 4.014472 2.171259 5.557618 4.531366 3.396860 2.679531 5.402004 5.087977 6.915969 5.037255 4.557589 4.052257 6.658550 5.992883 7.932664 5.947805 4.820472 7.823573 6.374585 3.844435 3.150701 1.780034 0.000000 3.454343 5.657764 6.153090 3.321937 4.203420 2.732501 4.433755 5.626309 2.165347 4.514688 6.716075 1.089028 3.414665 3.824321 7.047393 5.730537 7.702976 2.156653 3.886386 4.608761 8.264032 6.274616 8.826344 3.408477 5.795418 9.076764 2.605400 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9.553890 2.175258 9.751583 3.922943 8.159102 6.178879 10.954128 1.095727 11.123203 3.441507 7.502032 11.676698 2.178788 7.077780 4.562334 7.273882 5.674687 8.438677 4.560668 9.126093 2.491499 9.445962 5.016526 9.216638 5.872488 11.573260 0.000000 7.086059 4.870581 6.221102 5.987573 7.219364 8.164823 4.687523 7.186588 8.689075 3.450184 8.504587 8.364461 9.777095 3.919202 9.695474 2.170711 8.779442 9.169332 10.476916 3.440331 10.943436 1.095671 10.138393 10.197714 2.181176 11.147768 6.151898 8.028206 7.942161 9.043870 7.689096 10.235660 5.014582 9.757528 2.524120 8.032039 9.163104 11.384881 4.347352 11.857732 0.000000 7.091422 6.221675 4.871949 7.216398 5.986394 8.169671 7.184593 4.687700 8.711865 8.502005 3.450182 9.806361 8.396721 9.691387 3.919368 8.778749 2.170930 10.519214 9.215414 10.939605 3.440424 10.137458 1.095654 10.247767 11.145564 2.181079 8.021105 6.144953 9.042831 7.936951 10.257272 7.716410 9.752840 5.014696 8.032753 2.524205 11.429773 9.214665 11.852891 4.347275 10.511313 0.000000 6.324310 8.500798 8.512405 6.119805 6.138393 5.467736 7.468368 7.495571 3.946031 7.926630 7.977229 3.442446 3.442463 7.363892 7.439596 9.215546 9.262242 2.181249 2.181186 8.207737 8.297568 9.899849 9.961434 1.095552 9.449525 9.530089 5.268268 5.304574 5.948801 5.949677 4.347104 4.346792 6.462844 6.547064 9.779156 9.811019 2.513029 2.513068 8.056027 8.162791 10.922146 10.979859 0.000000 7.381706 6.142916 7.550848 6.313079 7.796593 8.058453 5.424174 8.222514 8.360143 3.942927 9.659784 7.671609 9.581618 3.441340 10.632691 3.442530 10.246318 8.331816 10.121990 2.180666 11.985549 2.184598 11.641160 9.552165 1.095778 12.450712 6.116330 8.464685 7.616245 9.059961 6.814288 10.252846 4.337958 10.439903 4.360148 9.687118 8.065594 11.124903 2.511554 12.765058 2.514917 12.187076 10.187844 0.000000 7.386085 7.550956 6.143238 7.795008 6.312506 8.062357 8.221385 5.424095 8.391855 9.658574 3.942672 9.624416 7.717790 10.629895 3.441216 10.247355 3.442528 10.185082 8.401350 11.983336 2.180586 11.642228 2.184530 9.627822 12.450497 1.095794 8.459697 6.111102 9.055617 7.603921 10.285415 6.850659 10.435903 4.338096 9.689387 4.360062 11.192204 8.145160 12.761638 2.511284 12.189254 2.514785 10.276014 13.530859 0.000000 0.2272116 0.1503347 0.0956369 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= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15873 LenP2D= 49280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.62D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1050.25098444392 -1050.36164744895 -0.110663005034 -1050.53290869369 -0.171261244737 -1050.54182768936 -0.008918995670 -1050.55618973488 -0.014362045516 -1050.55755592153 -0.001366186651 -1050.55765719588 -0.000101274353 -1050.55768173029 -0.000024534415 -1050.55778468052 -0.000102950221 -1050.55780047959 -0.000015799077 -1050.55779956879 0.000000910799 -1050.55780069511 -0.000001126312 -1050.55780071452 -0.000000019409 -1050.55780071588 -0.000000001362 -1050.55780071606 -0.000000000185 -1050.55780071609 -0.000000000030 -1050.55780072 16 1.046238866416e+03 -6.591512626966e+03 2.419329526243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. 8.78606387e-01 1.81361186e+00 9.76185925e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 6 6 6 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 -0.002175496 -0.002471940 -0.008347599 -0.045290309 -0.000594806 0.005499958 0.029162576 -0.028195645 -0.020336051 -0.010180645 -0.003870378 0.003960728 0.003564215 -0.010881057 0.001766137 0.000632133 0.011569324 -0.015892814 0.008237625 0.017507541 0.009103194 0.009897302 0.017198059 0.009334274 -0.005257075 -0.002741981 -0.012325463 0.013478649 -0.008941996 -0.004404213 -0.014579952 0.002311040 0.003826019 -0.004771299 0.001181255 0.001653310 0.004895809 -0.002628642 -0.001898673 0.004559714 0.006482571 0.000000129 0.002572315 0.004683946 0.003757287 -0.001624533 -0.010847211 0.001556703 -0.006903126 -0.003185251 -0.006766446 -0.007134007 0.005337827 0.007976408 0.011663836 -0.001443952 0.001844464 -0.003117263 0.009858128 -0.002289862 0.007674176 0.000219654 0.007340853 -0.004049410 -0.008782326 0.004133838 -0.000247273 -0.003627089 -0.009416531 0.004357555 0.004137537 0.008703570 -0.010052673 0.004261459 0.003046110 0.009914719 -0.004189187 -0.003029335 0.004349415 0.001710919 -0.002595212 -0.003230645 0.004766711 -0.000391867 0.003959377 -0.004190405 0.003400661 -0.003762144 -0.001374983 0.006340573 -0.005221541 0.000577498 -0.001879611 0.002200179 -0.002032650 -0.004191537 0.002828584 0.002741863 -0.002201262 -0.000521358 0.001821230 0.005227919 0.002412766 -0.000607545 -0.000671888 -0.002165627 0.000593788 0.000054610 -0.002332677 0.002265695 0.002989725 0.004393839 -0.000135920 0.000732842 -0.001855395 0.004395662 -0.001028139 0.003678059 -0.000378799 0.003126253 -0.002579452 -0.002653431 0.002363698 0.000596190 -0.001521158 -0.004067697 0.001968051 0.002033101 0.003742698 -0.004255564 0.001439484 0.001594397 0.004310381 -0.001797940 -0.001342158 0.045290309 0.007922361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1050.57827917748 -1050.57907821089 -0.000799033412 -1050.57907857578 -0.000000364886 -1050.57908143860 -0.000002862823 -1050.57922229017 -0.000140851563 -1050.57923081253 -0.000008522361 -1050.57922288910 0.000007923424 -1050.57923422134 -0.000011332239 -1050.57923450106 -0.000000279716 -1050.57923451166 -0.000000010597 -1050.57923451189 -0.000000000237 -1050.57923451199 -0.000000000097 -1050.57923451203 -0.000000000041 -1050.57923451 13 1.045184630612e+03 -6.553170868167e+03 2.400786267587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V -14.026428 -14.014800 -14.014769 -9.952386 -9.952300 -9.951641 -9.951629 -9.943733 -9.932169 -9.924761 -9.924728 -9.924424 -9.924353 -9.923801 -9.923026 -9.922964 -9.915013 -9.914909 -9.913452 -9.913395 -9.912873 -9.912798 -9.909470 -9.909396 -9.904807 -9.904698 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0.215337 0.223479 0.224666 0.243235 0.243920 0.251314 0.254812 0.262720 0.264997 0.269497 0.270140 0.273638 0.276664 0.280619 0.285328 0.294582 0.302203 0.305682 0.308154 0.315424 0.326636 0.327025 0.328997 0.330195 0.333662 0.336139 0.344497 0.348132 0.353340 0.355231 0.355388 0.362098 0.364091 0.369385 0.375196 0.379089 0.380607 0.382567 0.384670 0.389067 0.392255 0.394374 0.395353 0.405141 0.406377 0.407840 0.409931 0.414748 0.421675 0.423049 0.426183 0.426458 0.433328 0.433541 0.449492 0.452993 0.460592 0.465213 0.477616 0.481690 0.486499 0.487950 0.493351 0.511047 0.525794 0.534505 0.539781 0.548686 0.564539 0.573559 0.585336 0.589170 0.589922 0.601913 0.603490 0.606709 0.624310 0.625163 0.633797 0.636345 0.644329 0.656133 0.671912 0.673079 0.674817 0.684450 0.700101 0.702573 0.719908 0.722834 0.729353 0.744948 0.756023 0.764944 0.787622 0.799902 0.811300 0.857034 0.886453 0.897128 0.901358 0.907900 0.917262 0.936609 0.939277 0.942778 0.970297 0.981201 0.990942 0.993641 1.000832 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15996 0.83011 0.88307 0.87057 0.95617 0.87923 1.02529 0.18940 0.06643 0.25699 1.16002 0.82994 0.90571 0.81177 0.97255 0.98998 0.86809 0.16735 0.18934 0.22202 1.16002 0.82995 0.90567 0.81176 0.84744 1.08513 0.89817 0.00060 0.29876 0.27923 1.17425 0.81388 0.73706 0.63292 0.86066 0.90615 0.87037 -0.01455 0.17926 0.14463 1.17424 0.81388 0.73705 0.63237 0.89661 0.86101 0.87984 0.16030 0.04126 0.10750 1.17433 0.81411 0.73332 0.70298 0.93947 0.79226 0.90788 0.25232 0.11840 0.14693 1.17441 0.81375 0.77212 0.38480 0.90528 0.85708 0.79285 -0.03450 0.10622 0.12246 1.17441 0.81375 0.77210 0.38493 0.90246 0.88458 0.76809 -0.07816 0.10111 0.17112 1.17440 0.81398 0.75546 0.38770 0.90682 0.79617 0.88011 -0.19938 0.13020 -0.08083 1.17437 0.81380 0.75397 0.47200 0.88902 0.91304 0.79920 -0.07672 -0.23284 0.17790 1.17437 0.81380 0.75396 0.47192 0.90029 0.91804 0.78289 -0.15057 -0.19175 0.21024 1.17440 0.81403 0.75316 0.54846 0.92480 0.79292 0.89006 0.21113 0.20632 0.07149 1.17440 0.81403 0.75316 0.54820 0.91367 0.79269 0.90138 0.09211 0.25331 0.14439 1.17438 0.81396 0.75190 0.56492 0.91497 0.91345 0.78281 0.09375 0.13285 0.21664 1.17438 0.81396 0.75189 0.56463 0.91439 0.93226 0.76454 0.02404 0.17734 0.24258 1.17440 0.81398 0.75542 0.56679 0.89663 0.94202 0.76576 0.05193 0.20144 0.19188 1.17440 0.81398 0.75542 0.56694 0.95327 0.91262 0.73846 0.13729 0.10226 0.20624 1.17442 0.81414 0.75615 0.52636 0.91528 0.78992 0.89730 0.02092 0.22151 0.11429 1.17442 0.81414 0.75617 0.52643 0.93462 0.78276 0.88509 0.14701 0.18363 0.02602 1.17440 0.81411 0.75316 0.53036 0.89781 0.92494 0.78476 0.00960 0.13569 0.22603 1.17440 0.81411 0.75318 0.53035 0.92888 0.91481 0.76380 0.12784 0.00954 0.23371 1.17441 0.81412 0.75485 0.53170 0.91405 0.91396 0.77748 0.08937 0.06104 0.20135 1.17441 0.81412 0.75486 0.53164 0.91035 0.93634 0.75878 -0.04508 0.15554 0.24119 1.17443 0.81417 0.75612 0.54165 0.90792 0.78640 0.90583 0.00259 0.20068 0.14246 1.17444 0.81414 0.75766 0.53190 0.91787 0.90165 0.77597 0.14882 -0.00996 0.22058 1.17444 0.81414 0.75766 0.53187 0.93142 0.91182 0.75225 0.10265 0.01913 0.23759 0.51376 0.20285 0.51395 0.20272 0.51214 0.24959 0.51209 0.25123 0.51569 0.25126 0.51571 0.25102 0.51928 0.25706 0.51925 0.25699 0.50953 0.20273 0.50954 0.20293 0.51545 0.25250 0.51544 0.25257 0.51621 0.25807 0.51619 0.25800 0.51559 0.25432 0.51559 0.25433 0.51521 0.25066 0.51567 0.25380 0.51566 0.25379 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 N N N C C C 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 -0.117208 -0.116772 -0.116736 -0.304623 -0.304061 -0.581996 0.105517 0.105606 0.435371 0.316259 0.316821 -0.386777 -0.387356 -0.359620 -0.360012 -0.360246 -0.360882 -0.230322 -0.230296 -0.250866 -0.250627 -0.232346 -0.232160 -0.232254 -0.233068 -0.232969 0.283383 0.283330 0.238270 0.236679 0.233059 0.233275 0.223660 0.223751 0.287749 0.287526 0.232051 0.231987 0.225718 0.225809 0.230086 0.230080 0.234130 0.230534 0.230549 0.00000 9.97845848e-01 1.55246007e+00 1.29482566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5363 3.9460 3.2911 5.7302 -126.8081 -142.7048 -155.0882 -6.5333 -9.2933 4.5138 14.7256 -1.1711 -13.5545 -6.5333 -9.2933 4.5138 -3.7226 -45.8092 34.8307 8.5286 -14.9791 27.7121 16.3925 35.2957 15.8132 20.0940 -7019.4151 -5118.4863 -1817.9526 296.5537 412.7835 65.4538 -900.5824 860.3884 -1041.5836 -2016.7768 -1623.0793 -1058.2822 -219.2342 159.0210 127.1208 0 -1050.5792345 3.161E-9 4.372E-5 10.9481258,-0.870665,-10.0774608,-4.8573801,-6.909326,3.3559303 C01 [X(C23H19N3)] 0.9978458 1.5524601 1.2948257 @ 0.000038876 0.000059008 0.000136155 -0.000142431 0.000145748 0.000115261 0.000204748 0.000006123 -0.000058202 0.000132878 0.000053176 -0.000107759 -0.000022578 -0.000094710 -0.000004840 -0.000016668 -0.000072141 -0.000005190 -0.000024636 -0.000134473 -0.000072090 -0.000041246 -0.000079110 -0.000028797 -0.000014275 0.000011419 0.000038181 -0.000063197 0.000040701 0.000019049 0.000013671 0.000057603 0.000010940 -0.000009474 -0.000012819 -0.000015896 0.000004338 -0.000005317 -0.000017940 0.000022195 -0.000027280 -0.000009853 -0.000135964 -0.000011015 0.000027277 0.000040278 0.000015050 -0.000007840 0.000053288 -0.000045915 -0.000000002 0.000016486 -0.000006200 -0.000007433 -0.000012698 0.000004980 0.000006319 0.000001351 -0.000011285 -0.000007172 0.000012027 -0.000044947 -0.000003012 -0.000008475 0.000017841 0.000011898 -0.000035921 0.000033810 0.000002034 -0.000004820 -0.000005047 -0.000013214 0.000003138 -0.000009261 -0.000005169 0.000039705 0.000009461 -0.000013445 -0.000016379 0.000003057 0.000021133 0.000007045 0.000051106 0.000013248 -0.000006938 0.000009814 -0.000014210 -0.000002957 0.000006233 -0.000023088 0.000010921 0.000001835 0.000003356 -0.000014200 0.000000210 0.000005969 -0.000006449 0.000002572 0.000000222 0.000018987 0.000009879 0.000001717 -0.000015012 0.000000323 0.000005048 -0.000005383 0.000011812 0.000000796 0.000002966 -0.000003249 -0.000002005 -0.000003574 0.000002204 0.000000452 0.000001679 -0.000004366 -0.000000612 -0.000006326 0.000004823 -0.000001390 0.000003462 0.000004321 -0.000005625 -0.000011155 -0.000001829 0.000007353 -0.000002552 -0.000002594 -0.000006748 0.000006715 0.000001162 -0.000004083 -0.000011449 0.000007288 0.000009205 318.2661999999998 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:45NN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1s4;s1;s2s4;s3s5;s6;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000269218 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 318.2661999999998 0 1 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:45NN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1s4;s1;s2s4;s3s5;s6;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30805.inp" -scrdir="/scratch/" chk=000269218-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269218 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 14 14 14 12 12 12 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 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 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 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000066 0.065147 0.014063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.505652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.6206849140 298 700 298 89 89 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 45 45 45 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 0 318.2661999999998 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:45NN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1s4;s1;s2s4;s3s5;s6;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130872 0.000000 3.131944 1.424796 0.000000 1.515281 2.481653 2.891617 0.000000 1.514401 2.891878 2.481813 1.546336 0.000000 1.514857 4.615945 4.616681 2.596872 2.595483 0.000000 2.546253 1.339833 2.411421 1.486863 2.564164 3.851281 0.000000 2.547010 2.411534 1.339687 2.563934 1.487117 3.851304 2.821646 0.000000 2.612602 5.442095 5.447434 3.060293 3.069467 1.521821 4.509317 4.521487 0.000000 3.706147 2.408463 3.739999 2.572434 3.937744 4.757181 1.481363 4.290707 5.285315 0.000000 3.708619 3.740227 2.408571 3.937200 2.572583 4.758703 4.290447 1.481518 5.306779 5.746428 0.000000 3.477381 5.909548 6.203425 3.443798 3.964829 2.558057 4.756166 5.446952 1.420134 5.153678 6.396323 0.000000 3.479365 6.197355 5.917365 3.945671 3.447313 2.558664 5.429048 4.770311 1.420028 6.367118 5.182229 2.439768 0.000000 4.025490 3.704606 4.937266 2.986475 4.525633 4.660872 2.531451 5.244556 4.985766 1.423629 6.707480 4.511672 6.207762 0.000000 4.027053 4.937344 3.704179 4.526612 2.987624 4.661464 5.245169 2.531601 5.016413 6.708630 1.423740 6.249334 4.555304 7.477890 0.000000 4.960848 2.822223 4.216017 3.860119 5.055082 6.120309 2.518312 5.076865 6.694839 1.425073 6.449899 6.559108 7.732661 2.450359 7.583270 0.000000 4.964760 4.216242 2.823106 5.052621 3.859077 6.123443 5.075173 2.518266 6.714200 6.448026 1.424956 7.758041 6.585658 7.580152 2.450531 6.884019 0.000000 4.737977 6.975587 7.230311 4.515200 4.931364 3.860328 5.811651 6.399032 2.464807 6.124481 7.218359 1.412953 2.822121 5.414987 6.954111 7.471858 8.558811 0.000000 4.739368 7.221457 6.985586 4.909528 4.524478 3.860777 6.375266 5.832159 2.464777 7.177917 6.165109 2.822105 1.413023 6.895511 5.477893 8.522944 7.509349 2.446046 0.000000 5.410081 4.860732 6.184532 4.392172 5.929826 5.945335 3.824635 6.602044 6.193178 2.462985 8.064719 5.513132 7.440759 1.411020 8.873906 2.827083 8.866908 6.262911 8.016013 0.000000 5.412790 6.184607 4.860529 5.930048 4.392723 5.947281 6.602146 3.824713 6.226727 8.065224 2.462940 7.486367 5.562435 8.873101 1.410979 8.869574 2.827237 8.082165 6.336382 10.263347 0.000000 6.133004 4.223283 5.621978 5.022892 6.338988 7.142068 3.811748 6.465841 7.632142 2.459588 7.848256 7.280208 8.749184 2.823531 8.959091 1.407244 8.276707 8.103960 9.448703 2.447283 10.256684 0.000000 6.137730 5.622334 4.224200 6.336666 5.022008 7.146175 6.464271 3.811846 7.656424 7.846393 2.459531 8.780965 7.314480 8.955796 2.823716 8.276832 1.407377 9.494414 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2.261494 1.095815 2.764848 3.476703 2.223333 2.723049 4.738008 2.809300 3.681565 2.693806 5.159719 2.775557 5.895301 4.157316 4.411145 3.625328 6.535092 4.089431 7.126303 5.124813 4.388041 7.406704 5.103111 2.529868 0.000000 2.087005 4.907631 5.158593 3.025671 3.446226 1.105406 4.045736 4.620871 2.170391 4.676012 5.660086 2.707027 3.417870 4.363607 5.679112 6.027460 6.968018 4.097756 4.599726 5.519005 6.972634 6.904741 8.052219 4.873377 6.695886 8.061600 3.126526 3.773373 0.000000 2.087803 5.159091 4.905171 3.443518 3.010737 1.105462 4.622310 4.035658 2.170653 5.663203 4.663468 3.417938 2.708060 5.685299 4.343204 6.969523 6.020288 4.600046 4.098945 6.978786 5.500570 8.054273 6.896865 4.874182 8.065799 6.683276 3.766883 3.103173 1.783480 0.000000 3.529785 5.725420 6.247632 3.399056 4.281711 2.759408 4.485873 5.700938 2.179624 4.622844 6.825038 1.098018 3.435568 3.773835 6.860110 6.007029 8.140644 2.177271 3.919875 4.657757 8.169048 6.594044 9.266190 3.441948 6.028723 9.285124 2.656951 4.261523 2.498570 3.740521 0.000000 3.534230 6.244867 5.733542 4.262048 3.392907 2.761002 5.686554 4.494784 2.179846 6.802441 4.643732 3.435769 1.098012 6.828033 3.805498 8.121679 6.028615 3.919862 2.176998 8.134077 4.695149 9.242356 6.622087 3.441706 9.254458 6.062923 4.222642 2.637306 3.741304 2.500277 4.343930 0.000000 3.498366 4.062796 5.098452 2.641051 4.155795 3.831237 2.760687 5.139046 4.034517 2.189614 6.561888 3.471640 5.313247 1.095738 7.141631 3.448590 7.597329 4.431247 5.987874 2.167714 8.546752 3.918941 8.927083 5.618033 3.434901 9.353504 2.209165 4.661294 3.490615 4.899488 2.684708 6.001627 0.000000 3.497330 5.097833 4.061299 4.158450 2.643335 3.829193 5.140272 2.760372 4.069697 6.563980 2.189443 5.360632 3.523583 7.142964 1.095696 7.601073 3.448498 6.054108 4.504252 8.548950 2.167966 8.931160 3.919076 5.695009 9.357158 3.435032 4.664770 2.214344 4.890462 3.461237 6.037995 2.721349 6.661226 0.000000 5.177055 2.459190 3.732534 4.155974 5.083007 6.497177 2.697685 4.785144 7.159097 2.164573 6.040749 7.203383 8.085778 3.431185 7.291654 1.093904 6.267847 8.138054 8.930278 3.920693 8.495770 2.188380 7.632693 8.953806 3.451370 8.649708 4.651840 5.970265 6.523894 7.239059 6.758488 8.349527 4.340093 7.464212 0.000000 5.181363 3.733118 2.461027 5.079862 4.154711 6.500776 4.782938 2.697873 7.173123 6.038050 2.164692 8.103332 7.222407 7.287892 3.431471 6.266682 1.093915 8.954858 8.163949 8.492259 3.920861 7.631302 2.188369 8.982062 8.647419 3.451256 5.963937 4.645773 7.239548 6.520933 8.362088 6.775229 7.460264 4.340070 5.531945 0.000000 5.545914 7.548417 7.957676 5.155254 5.785387 4.734647 6.306677 7.235374 3.454389 6.376606 8.139945 2.177734 3.917725 5.482375 7.963641 7.657270 9.445997 1.095646 3.439994 6.104798 9.111577 8.111493 10.428436 2.179933 7.426716 10.283559 4.151616 5.340928 4.798834 5.548817 2.504374 5.015384 4.538474 7.098335 8.421078 9.769850 0.000000 5.547922 7.948612 7.559098 5.760247 5.160609 4.735210 7.209711 6.326676 3.454292 8.097168 6.419145 3.917710 2.177715 7.902325 5.549987 9.407997 7.697798 3.440051 1.095645 9.041864 6.187427 10.379960 8.166239 2.179927 10.221184 7.499404 5.291920 4.159479 5.548605 4.800154 5.015403 2.503812 7.029997 4.615539 9.743920 8.449001 4.347144 0.000000 5.945722 5.829690 7.104353 5.028721 6.571302 6.229108 4.704476 7.401567 6.335662 3.453412 8.855453 5.458949 7.612362 2.175147 9.553706 3.922785 9.748062 6.091382 8.082307 1.095720 10.953036 3.441449 11.119332 7.409145 2.178815 11.673679 4.562557 7.077744 5.696263 7.281285 4.517767 8.398476 2.490839 9.127439 5.016353 9.441769 5.771539 9.135667 0.000000 5.948103 7.104510 5.829373 6.572589 5.029973 6.230770 7.402344 4.704733 6.373624 8.856830 3.453505 7.664595 5.516162 9.553890 2.175257 9.751583 3.922943 8.159101 6.178879 10.954129 1.095726 11.123203 3.441507 7.502032 11.676698 2.178788 7.077780 4.562334 7.273882 5.674687 8.438677 4.560669 9.126092 2.491499 9.445961 5.016526 9.216637 5.872487 11.573260 0.000000 7.086059 4.870581 6.221101 5.987574 7.219365 8.164823 4.687522 7.186589 8.689075 3.450183 8.504587 8.364461 9.777095 3.919202 9.695475 2.170712 8.779443 9.169332 10.476916 3.440331 10.943437 1.095671 10.138394 10.197714 2.181176 11.147768 6.151897 8.028207 7.942161 9.043871 7.689096 10.235660 5.014582 9.757528 2.524120 8.032040 9.163104 11.384881 4.347351 11.857732 0.000000 7.091422 6.221675 4.871949 7.216398 5.986395 8.169671 7.184593 4.687700 8.711865 8.502005 3.450183 9.806362 8.396722 9.691387 3.919369 8.778749 2.170931 10.519214 9.215415 10.939606 3.440424 10.137458 1.095654 10.247768 11.145564 2.181079 8.021105 6.144954 9.042831 7.936951 10.257272 7.716411 9.752840 5.014696 8.032753 2.524205 11.429773 9.214665 11.852890 4.347276 10.511314 0.000000 6.324310 8.500798 8.512405 6.119805 6.138393 5.467736 7.468368 7.495571 3.946030 7.926630 7.977228 3.442446 3.442463 7.363891 7.439595 9.215545 9.262242 2.181250 2.181185 8.207737 8.297568 9.899849 9.961434 1.095553 9.449524 9.530088 5.268268 5.304574 5.948801 5.949677 4.347105 4.346793 6.462844 6.547064 9.779156 9.811019 2.513029 2.513069 8.056027 8.162791 10.922146 10.979859 0.000000 7.381706 6.142916 7.550848 6.313080 7.796593 8.058453 5.424173 8.222514 8.360143 3.942927 9.659784 7.671609 9.581618 3.441340 10.632691 3.442531 10.246318 8.331816 10.121989 2.180666 11.985550 2.184599 11.641160 9.552165 1.095778 12.450712 6.116330 8.464685 7.616245 9.059961 6.814288 10.252846 4.337958 10.439902 4.360149 9.687118 8.065593 11.124903 2.511554 12.765057 2.514916 12.187076 10.187843 0.000000 7.386084 7.550956 6.143239 7.795009 6.312507 8.062357 8.221386 5.424095 8.391855 9.658575 3.942673 9.624416 7.717791 10.629896 3.441216 10.247355 3.442529 10.185082 8.401351 11.983337 2.180586 11.642229 2.184531 9.627823 12.450498 1.095795 8.459698 6.111102 9.055617 7.603922 10.285415 6.850659 10.435903 4.338096 9.689387 4.360062 11.192204 8.145160 12.761637 2.511284 12.189255 2.514786 10.276014 13.530860 0.000000 C23H19N3 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 0 318.2661999999998 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:45NN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1s4;s1;s2s4;s3s5;s6;s7;s8;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2272116 0.1503347 0.0956369 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= 18915 NPrTT= 97623 LenC2= 15873 LenP2D= 49280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.62D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1050.29553459399 -1050.38557904420 -0.090044450211 -1050.52186874709 -0.136289702891 -1050.01246584636 0.509402900730 -1050.52280843074 -0.510342584380 -1050.57869738774 -0.055888957000 -1050.57914933544 -0.000451947696 -1050.57932523928 -0.000175903843 -1050.57933373700 -0.000008497721 -1050.57934216716 -0.000008430154 -1050.57925637572 0.000085791433 -1050.57927018648 -0.000013810759 -1050.57926903105 0.000001155431 -1050.57927035448 -0.000001323432 -1050.57927036935 -0.000000014868 -1050.57927037040 -0.000000001049 -1050.57927037066 -0.000000000256 -1050.57927037069 -0.000000000036 -1050.57927037075 -0.000000000059 -1050.57927037 19 1.045184446427e+03 -6.553170528938e+03 2.400786127225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 1.64D+03 3.20D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 2.80D+02 4.49D+00. 135 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.20D+00 8.34D-02. 135 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 4.70D-04 1.90D-03. 104 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 9.52D-08 2.10D-05. 10 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.64D-11 2.33D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 4.06D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 657 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.301 -1.506 285.338 0.049 -4.986 142.486 932.655 -3.266 551.029 0.123 -14.285 263.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7535.300S 2018-02-28T17:31:46.000+01:00 -14.02643 -14.01480 -14.01477 -9.95239 -9.95231 -9.95164 -9.95163 -9.94373 -9.93216 -9.92476 -9.92473 -9.92442 -9.92435 -9.92379 -9.92303 -9.92296 -9.91502 -9.91492 -9.91346 -9.91340 -9.91288 -9.91280 -9.90948 -9.90940 -9.90481 -9.90470 -0.92287 -0.88354 -0.79723 -0.79528 -0.78191 -0.76009 -0.72656 -0.70142 -0.69267 -0.68193 -0.67960 -0.67185 -0.66915 -0.61398 -0.61147 -0.57294 -0.56458 -0.55281 -0.55052 -0.54017 -0.53754 -0.52188 -0.48997 -0.48113 -0.47653 -0.46079 -0.44846 -0.44454 -0.42881 -0.42670 -0.41428 -0.40524 -0.39778 -0.39330 -0.39124 -0.38982 -0.38366 -0.38218 -0.37986 -0.37725 -0.37586 -0.36135 -0.34431 -0.34087 -0.32682 -0.32511 -0.32175 -0.31642 -0.31386 -0.30769 -0.30362 -0.30350 -0.29565 -0.25903 -0.24623 -0.24494 -0.24279 -0.23659 -0.23139 -0.23020 -0.20422 -0.19845 -0.17625 -0.10705 -0.06042 -0.05784 -0.05673 -0.04156 -0.04105 -0.01202 -0.00340 0.05290 0.06209 0.06486 0.08022 0.08354 0.09848 0.09984 0.10443 0.10861 0.10988 0.11665 0.12114 0.12376 0.12656 0.13041 0.13257 0.13661 0.14223 0.14346 0.15218 0.15351 0.15692 0.16673 0.16839 0.17349 0.17871 0.18726 0.18998 0.19328 0.20280 0.20697 0.21185 0.21536 0.22347 0.22468 0.24323 0.24393 0.25132 0.25484 0.26273 0.26507 0.26954 0.27015 0.27365 0.27668 0.28062 0.28534 0.29460 0.30220 0.30575 0.30817 0.31542 0.32666 0.32705 0.32899 0.33019 0.33367 0.33613 0.34451 0.34813 0.35333 0.35523 0.35541 0.36211 0.36410 0.36937 0.37521 0.37909 0.38063 0.38258 0.38467 0.38905 0.39224 0.39436 0.39534 0.40517 0.40641 0.40781 0.40995 0.41475 0.42167 0.42303 0.42617 0.42645 0.43331 0.43358 0.44949 0.45299 0.46059 0.46520 0.47761 0.48168 0.48649 0.48797 0.49335 0.51103 0.52579 0.53450 0.53977 0.54868 0.56453 0.57355 0.58533 0.58916 0.58993 0.60192 0.60348 0.60672 0.62432 0.62515 0.63381 0.63633 0.64427 0.65611 0.67189 0.67309 0.67476 0.68444 0.70011 0.70256 0.71987 0.72284 0.72939 0.74493 0.75601 0.76489 0.78756 0.79988 0.81131 0.85703 0.88646 0.89714 0.90137 0.90790 0.91727 0.93660 0.93926 0.94280 0.97028 0.98119 0.99098 0.99365 1.00084 1.00189 1.01300 1.01588 1.04725 1.05810 1.07386 1.09720 1.11311 1.12637 1.13310 1.13768 1.14401 1.17394 1.17954 1.19068 1.21792 1.21966 1.23170 1.25346 1.29186 1.30642 1.31777 1.32020 1.32653 1.38080 1.41259 1.48857 1.49231 1.49361 1.54087 1.54472 1.58345 22.27127 22.31525 22.38819 22.49379 22.52128 22.52185 22.53782 22.55087 22.55566 22.58634 22.60465 22.60993 22.63548 22.64702 22.65201 22.68062 22.68217 22.69986 22.71145 22.74197 22.76387 22.77757 22.78382 31.49216 31.51136 31.58655 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 N N N C C C 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 -0.117187 -0.116867 -0.116823 -0.304775 -0.304313 -0.581894 0.105726 0.105886 0.435393 0.316225 0.316696 -0.386842 -0.387289 -0.359583 -0.360077 -0.360303 -0.360811 -0.230290 -0.230258 -0.250854 -0.250545 -0.232296 -0.232207 -0.232258 -0.233095 -0.232956 0.283441 0.283340 0.238242 0.236674 0.233061 0.233226 0.223650 0.223794 0.287741 0.287504 0.232031 0.231978 0.225723 0.225801 0.230068 0.230112 0.234124 0.230547 0.230545 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 25 26 N N N C C C C C C C C C C C C C C C C C C C C C C C -0.117187 -0.116867 -0.116823 -0.021335 -0.020973 -0.106978 0.105726 0.105886 0.435393 0.316225 0.316696 -0.153782 -0.154063 -0.135934 -0.136284 -0.072563 -0.073307 0.001741 0.001720 -0.025131 -0.024744 -0.002229 -0.002095 0.001866 -0.002548 -0.002411 0.00000 2.21973631e-02 2.14283198e+00 -6.99763412e-01 4.76301218e+02 -1.50588885e+00 2.85337557e+02 4.94318503e-02 -4.98639800e+00 1.42486422e+02 -1.7989 -0.0005 -0.0002 0.0003 2.5554 5.7724 11.9739 28.6844 36.3565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5191 28.6796 36.3329 37.1175 46.6705 56.8426 76.8655 86.6468 124.9090 152.0917 194.6562 201.4302 211.9154 222.6431 227.3477 329.4683 339.0052 361.4427 369.7444 403.0001 403.2599 403.5339 405.6367 453.7913 463.4018 489.4221 514.6022 551.9513 576.1408 606.0361 615.8073 616.4978 617.8435 636.6110 668.4582 694.2388 695.5630 700.1230 706.7196 720.6939 753.7545 770.5423 771.8209 799.9226 813.6221 822.0807 851.7836 852.7654 856.4431 905.1653 907.9257 921.3227 928.4994 934.3678 941.8983 970.8199 976.7692 982.9136 983.1500 988.1962 988.4015 989.9850 998.5529 1005.1515 1006.4591 1007.3842 1021.6944 1026.7114 1028.2377 1039.7496 1068.7364 1078.9640 1085.9951 1086.5085 1093.2070 1172.2774 1172.3756 1174.4619 1178.5478 1187.2646 1187.9129 1190.1517 1207.0391 1218.2188 1269.8483 1270.4386 1309.7612 1310.4335 1312.7323 1325.9315 1363.0388 1380.7146 1382.7950 1385.1708 1391.6699 1413.8277 1424.3583 1439.3818 1446.3908 1452.3576 1464.6821 1480.3904 1485.2839 1488.5915 1581.7579 1582.0109 1590.4363 1609.3715 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