Gaussian 09 GINC-KIMIK2028 CBGUSER 000059027 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2300999999998 0 1 AuxInfo=1/0/N:20,21,22,23,19,17,18,13,14,10,11,8,9,15,16,12,7,5,6,1,2,3,4/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:47N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;;s5;s5;s7s8;s7s9;s7;s12;s12;s1s3;s2s4;s13;s14;s17s18;s3;s3;s4;s4;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29881.inp" -scrdir="/scratch/" chk=000059027.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059027 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 14 14 14 14 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 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 6 15 6 16 15 20 21 16 22 23 6 8 9 24 10 11 12 10 25 11 26 27 28 13 14 17 29 18 30 31 32 19 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4771 1.2903 1.4757 1.2897 1.3833 1.4561 1.4561 1.3835 1.4562 1.4559 1.5198 1.3809 1.381 1.1006 1.3948 1.395 1.4469 1.3948 1.0857 1.3949 1.0859 1.0875 1.0876 1.3949 1.395 1.3948 1.0875 1.3948 1.0875 1.1051 1.1049 1.3947 1.0861 1.3949 1.0862 1.086 1.0945 1.0953 1.095 1.0947 1.095 1.0951 1.095 1.0946 1.0951 1.0946 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 20 16 16 22 6 6 8 1 1 1 2 2 5 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 7 7 13 12 12 17 12 12 18 1 1 3 2 2 4 13 13 19 14 14 19 17 17 18 3 3 3 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 4 4 4 45 45 46 1 2 3 3 3 4 4 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 16 20 21 21 22 23 23 8 9 9 2 5 24 5 24 24 11 12 12 10 25 25 11 26 26 8 27 27 9 28 28 13 14 14 17 29 29 18 30 30 3 31 31 4 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 114.4789 114.9636 121.1739 121.0709 116.7019 121.1685 121.0778 116.6844 118.9991 118.9566 122.0443 109.7609 109.5004 108.7308 111.1009 109.8034 107.8926 120.0016 120.0125 119.986 118.9828 121.7149 119.3023 118.9686 121.6647 119.3668 120.0005 120.9419 119.0576 120.0023 120.9465 119.0512 119.9928 120.0073 119.9999 119.9998 120.9469 119.0532 119.992 120.9489 119.0592 128.203 120.719 111.0577 128.1311 120.7435 111.1092 120.0066 120.0047 119.9888 120.0062 120.011 119.9829 119.9956 120.0052 119.9992 110.0486 111.0642 111.302 108.5257 108.5837 107.2122 110.0341 111.5638 110.9589 108.341 108.6161 107.2166 111.4913 110.0556 110.9423 108.405 107.2167 108.6224 110.0227 111.3409 111.1199 108.5402 108.5042 107.2057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 16 16 16 6 6 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 22 22 23 23 16 16 16 23 23 23 16 16 16 22 22 22 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 25 25 5 5 26 26 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 13 13 33 33 14 14 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 6 6 6 15 15 6 6 6 16 16 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 5 24 3 31 1 5 24 4 32 1 31 1 31 36 37 38 36 37 38 39 40 41 39 40 41 2 32 2 32 42 43 44 42 43 44 45 46 47 45 46 47 1 2 24 1 2 24 10 25 10 25 11 26 11 26 8 27 8 27 9 28 9 28 13 14 13 14 7 27 7 27 7 28 7 28 17 29 17 29 18 30 18 30 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 90.2435 -147.5456 -29.8851 -179.9628 -1.7579 -148.9105 89.8361 -29.4366 -179.9841 -1.5823 179.8311 1.4846 -12.2937 169.3598 85.8113 -34.3873 -153.763 -82.5709 157.2306 37.8549 -77.3922 162.3261 42.8418 91.0027 -29.279 -148.7633 -0.2941 -178.8218 167.4892 -11.0384 -160.0947 79.576 -40.6693 31.6084 -88.7209 151.0337 -84.6848 154.9361 35.5058 83.6235 -36.7556 -156.1859 117.5009 -121.0931 -0.6832 -62.4774 58.9287 179.3386 -179.9778 0.0385 -0.0003 -179.984 179.9778 0.0065 0.0003 -179.971 -0.005 179.9879 -179.9729 0.0199 0.005 -179.9951 179.9729 -0.0271 -89.9817 89.9989 90.0504 -89.969 0.0026 -179.9904 179.9867 -0.0062 -0.0026 179.9974 179.9693 -0.0306 179.9857 -0.0101 0.0051 -179.9907 -179.9812 0.0149 -0.0006 179.9955 -0.0095 -179.9998 179.9864 -0.0039 0.0005 -179.9968 -179.9957 0.007 0.0094 -179.9994 179.9997 -0.0091 -0.0049 -179.996 179.9924 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14084 LenP2D= 42866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.98D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00108 0.00309 0.00353 0.00705 0.00766 0.00946 0.00950 0.01094 0.01216 0.01555 0.01809 0.01923 0.01940 0.01962 0.02151 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02161 0.02167 0.02183 0.02192 0.02227 0.02266 0.02276 0.02870 0.03083 0.04497 0.04934 0.07075 0.07095 0.07302 0.07336 0.07416 0.07424 0.07490 0.07655 0.07769 0.07786 0.09012 0.15629 0.15676 0.15963 0.15991 0.15992 0.15995 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16009 0.16026 0.16031 0.16046 0.16064 0.16110 0.16121 0.16198 0.16225 0.17038 0.17504 0.19673 0.20065 0.21976 0.22002 0.22006 0.22151 0.22549 0.23080 0.23711 0.24649 0.24816 0.25002 0.25015 0.25057 0.25169 0.25314 0.25452 0.25947 0.27928 0.30783 0.33131 0.33172 0.33513 0.34104 0.34211 0.34226 0.34232 0.34249 0.34257 0.34272 0.34293 0.34302 0.34331 0.34413 0.34644 0.34763 0.35099 0.35100 0.35107 0.35238 0.35261 0.35270 0.35290 0.35299 0.35334 0.35624 0.37466 0.37514 0.37880 0.38921 0.39741 0.42164 0.42395 0.42792 0.43869 0.46371 0.46465 0.46484 0.46493 0.46592 0.47469 0.48531 0.48746 0.50352 0.54082 0.70192 0.70404 RFO step: Lambda=-1.06326998D-08. 1 2 0.00078313 0.00000042 0.00000040 0.00000021 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 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 2.80131 2.47253 2.79853 2.47210 2.62141 2.76434 2.77266 2.62133 2.77260 2.76433 2.89193 2.67066 2.67768 2.13767 2.68498 2.69241 2.81858 2.66746 2.07457 2.65930 2.06745 2.07137 2.07162 2.68955 2.68961 2.66684 2.07111 2.66676 2.07130 2.09986 2.09973 2.67287 2.07134 2.67301 2.07141 2.07067 2.09584 2.08589 2.09684 2.09418 2.09502 2.08103 2.09491 2.09421 2.08094 2.09587 2.09679 2.08589 2.04318 2.04428 2.12134 2.10530 2.05643 2.10529 2.12164 2.05619 2.11079 2.10007 2.07231 1.90095 1.91040 1.93232 1.91312 1.93557 1.87124 2.05552 2.11291 2.11476 2.10854 2.08709 2.08750 2.10301 2.06877 2.11133 2.11057 2.08702 2.08508 2.11642 2.08240 2.08389 2.11261 2.11346 2.05712 2.11376 2.08421 2.08478 2.11399 2.08408 2.08468 2.15250 2.16003 1.97065 2.15253 2.15978 1.97088 2.10024 2.08852 2.09438 2.10000 2.08882 2.09431 2.08127 2.10098 2.10093 1.94060 1.92048 1.94430 1.88670 1.88261 1.88721 1.93383 1.93757 1.88182 1.89288 1.91121 1.90636 1.93702 1.93458 1.88169 1.89300 1.90667 1.91069 1.94062 1.94414 1.92065 1.88271 1.88658 1.88720 2.13695 -2.05483 0.00430 3.12708 -0.01101 -2.11765 2.07582 0.01304 -3.13355 0.00501 3.12185 -0.02290 -0.00291 3.13552 2.12417 0.03436 -2.05847 -1.03380 -3.12361 1.06675 -2.12567 2.05308 -0.03443 1.03215 -1.07229 3.12338 -0.00238 -3.14124 -3.13103 0.01330 -2.06096 2.11751 0.02654 1.06816 -1.03656 -3.12753 -2.11869 2.06393 -0.02890 1.03550 -1.06506 3.12529 2.03160 -2.16766 -0.06531 -1.10368 0.98024 3.08259 -3.13285 -0.00275 0.00253 3.13264 3.13442 -0.02002 -0.00100 3.12774 -0.00033 -3.10724 3.13938 0.03248 0.00187 -3.10635 -3.13784 0.03712 -2.57188 0.56925 0.56777 -2.57428 -0.00188 3.10506 -3.13198 -0.02504 -0.00122 3.10698 -3.12964 -0.02145 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0.00005 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00006 0.00010 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00005 0.00004 -0.00005 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00012 0.00001 -0.00009 0.00000 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00004 0.00012 -0.00007 0.00003 -0.00002 -0.00002 0.00012 -0.00005 0.00013 -0.00010 0.00003 -0.00003 0.00001 -0.00003 0.00047 0.00052 0.00044 -0.00005 0.00001 0.00037 0.00034 0.00038 -0.00012 -0.00003 0.00031 0.00025 0.00050 0.00044 -0.00149 -0.00157 -0.00151 -0.00168 -0.00175 -0.00169 -0.00025 -0.00020 -0.00031 -0.00007 -0.00002 -0.00013 0.00015 0.00007 -0.00025 -0.00033 -0.00107 -0.00102 -0.00096 -0.00069 -0.00063 -0.00058 0.00159 0.00161 0.00170 0.00120 0.00122 0.00131 -0.00039 -0.00032 -0.00032 -0.00033 -0.00026 -0.00026 0.00005 0.00009 0.00000 0.00003 -0.00007 -0.00011 -0.00002 -0.00005 -0.00005 -0.00010 0.00003 -0.00001 0.00003 0.00005 -0.00005 -0.00003 0.00019 0.00012 0.00028 0.00020 0.00004 0.00008 0.00000 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00001 0.00005 0.00006 0.00001 -0.00001 -0.00005 -0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00003 0.00000 2.80127 2.47253 2.79840 2.47205 2.62138 2.76431 2.77266 2.62133 2.77262 2.76430 2.89198 2.67067 2.67768 2.13772 2.68496 2.69240 2.81861 2.66745 2.07458 2.65929 2.06745 2.07137 2.07161 2.68954 2.68960 2.66684 2.07110 2.66675 2.07130 2.09986 2.09973 2.67287 2.07134 2.67301 2.07141 2.07067 2.09586 2.08588 2.09684 2.09417 2.09503 2.08103 2.09490 2.09423 2.08093 2.09589 2.09678 2.08589 2.04324 2.04437 2.12137 2.10527 2.05642 2.10528 2.12165 2.05618 2.11080 2.10005 2.07231 1.90100 1.91039 1.93229 1.91314 1.93559 1.87119 2.05555 2.11286 2.11478 2.10854 2.08706 2.08753 2.10301 2.06872 2.11138 2.11055 2.08699 2.08513 2.11640 2.08240 2.08391 2.11262 2.11341 2.05716 2.11373 2.08421 2.08481 2.11396 2.08406 2.08473 2.15247 2.16005 1.97066 2.15254 2.15977 1.97087 2.10023 2.08853 2.09438 2.09999 2.08884 2.09430 2.08129 2.10098 2.10092 1.94072 1.92049 1.94422 1.88670 1.88258 1.88720 1.93385 1.93753 1.88180 1.89285 1.91116 1.90648 1.93696 1.93461 1.88168 1.89298 1.90679 1.91064 1.94075 1.94404 1.92067 1.88268 1.88659 1.88718 2.13743 -2.05430 0.00474 3.12703 -0.01100 -2.11728 2.07616 0.01341 -3.13367 0.00498 3.12216 -0.02265 -0.00241 3.13596 2.12268 0.03279 -2.05998 -1.03548 -3.12537 1.06505 -2.12592 2.05288 -0.03474 1.03207 -1.07231 3.12325 -0.00223 -3.14117 -3.13127 0.01297 -2.06202 2.11649 0.02557 1.06748 -1.03719 -3.12811 -2.11710 2.06554 -0.02720 1.03671 -1.06384 3.12660 2.03122 -2.16798 -0.06562 -1.10401 0.97997 3.08233 -3.13280 -0.00266 0.00253 3.13267 3.13435 -0.02013 -0.00102 3.12769 -0.00039 -3.10733 3.13941 0.03247 0.00190 -3.10630 -3.13790 0.03709 -2.57169 0.56937 0.56804 -2.57408 -0.00184 3.10514 -3.13198 -0.02499 -0.00121 3.10696 -3.12960 -0.02143 3.14155 0.03178 0.00047 -3.10930 -3.13886 0.03455 0.00222 -3.10756 -0.00235 -3.13321 3.10741 -0.02345 -0.00305 -3.13314 3.10671 -0.02338 0.00153 -3.14071 3.13235 -0.00989 0.00114 -3.13981 3.13119 -0.00975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004685 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.772099e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 6 15 6 16 15 20 21 16 22 23 6 8 9 24 10 11 12 10 25 11 26 27 28 13 14 17 29 18 30 31 32 19 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4824 1.3084 1.4809 1.3082 1.3872 1.4628 1.4672 1.3872 1.4672 1.4628 1.5303 1.4133 1.417 1.1312 1.4208 1.4248 1.4915 1.4116 1.0978 1.4072 1.094 1.0961 1.0963 1.4232 1.4233 1.4112 1.096 1.4112 1.0961 1.1112 1.1111 1.4144 1.0961 1.4145 1.0961 1.0958 1.1091 1.1038 1.1096 1.1082 1.1086 1.1012 1.1086 1.1082 1.1012 1.1091 1.1096 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 15 15 20 16 16 22 6 6 8 1 1 1 2 2 5 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 7 7 13 12 12 17 12 12 18 1 1 3 2 2 4 13 13 19 14 14 19 17 17 18 3 3 3 36 36 37 3 3 3 39 39 40 4 4 4 42 42 43 4 4 4 45 45 46 1 2 3 3 3 4 4 4 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 16 20 21 21 22 23 23 8 9 9 2 5 24 5 24 24 11 12 12 10 25 25 11 26 26 8 27 27 9 28 28 13 14 14 17 29 29 18 30 30 3 31 31 4 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.0655 117.1285 121.5436 120.6248 117.8249 120.6242 121.5608 117.811 120.9396 120.3251 118.7343 108.9164 109.4576 110.714 109.6139 110.8999 107.2142 117.7724 121.0606 121.167 120.8105 119.5814 119.6048 120.4939 118.5317 120.9702 120.9268 119.5774 119.4663 121.2619 119.3126 119.3982 121.0438 121.0921 117.8641 121.1094 119.4166 119.4492 121.1225 119.4092 119.4434 123.329 123.7607 112.91 123.3308 123.7461 112.9229 120.3348 119.6631 119.9992 120.3212 119.6807 119.9948 119.2478 120.3776 120.3746 111.1884 110.0352 111.4005 108.1 107.8658 108.129 110.8004 111.0144 107.8201 108.454 109.504 109.2266 110.9832 110.8432 107.8131 108.4609 109.244 109.4746 111.1894 111.3912 110.0451 107.8711 108.0932 108.1288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 6 6 16 16 16 6 6 20 20 21 21 15 15 15 21 21 21 15 15 15 20 20 20 22 22 23 23 16 16 16 23 23 23 16 16 16 22 22 22 8 8 8 9 9 9 6 6 9 9 6 6 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 25 25 5 5 26 26 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 13 13 33 33 14 14 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 6 6 6 15 15 6 6 6 16 16 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 5 24 3 31 1 5 24 4 32 1 31 1 31 36 37 38 36 37 38 39 40 41 39 40 41 2 32 2 32 42 43 44 42 43 44 45 46 47 45 46 47 1 2 24 1 2 24 10 25 10 25 11 26 11 26 8 27 8 27 9 28 9 28 13 14 13 14 7 27 7 27 7 28 7 28 17 29 17 29 18 30 18 30 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 122.4384 -117.733 0.2466 179.1686 -0.6307 -121.3323 118.936 0.747 -179.5392 0.2871 178.8689 -1.3123 -0.1666 179.6522 121.7061 1.9687 -117.9415 -59.2324 -178.9698 61.12 -121.7918 117.6331 -1.9728 59.1377 -61.4375 178.9566 -0.1364 -179.9796 -179.3946 0.7623 -118.084 121.3243 1.5205 61.2013 -59.3904 -179.1942 -121.3918 118.2547 -1.6558 59.3299 -61.0236 179.0659 116.4023 -124.1979 -3.7418 -63.2363 56.1635 176.6196 -179.499 -0.1573 0.1452 179.4869 179.5891 -1.1472 -0.0574 179.2064 -0.0191 -178.0315 179.8733 1.861 0.1072 -177.9809 -179.7852 2.1267 -147.358 32.6157 32.5308 -147.4956 -0.1076 177.9069 -179.4492 -1.4347 -0.0697 178.0168 -179.3153 -1.2288 179.9987 1.8214 0.0242 -178.1531 -179.8442 1.9801 0.1302 -178.0454 -0.1339 -179.5198 178.0428 -1.3431 -0.176 -179.5163 177.999 -1.3412 0.089 -179.9502 179.4728 -0.5664 0.064 -179.8968 179.4022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2300999999998 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8.399222 8.653403 9.579161 2.480058 5.958612 9.979734 10.792395 10.981382 2.509235 0.000000 5.042669 2.858390 6.957897 1.467198 5.076241 4.338126 7.173550 6.120147 5.181270 7.079605 6.279726 8.447149 9.178666 9.181567 5.962492 2.479992 10.451962 10.455772 11.044920 8.097475 7.171801 0.000000 5.794407 3.703910 7.439751 1.462821 5.817520 4.859950 8.108299 6.468503 6.461824 7.586535 7.575374 9.427619 10.425288 9.904931 6.325323 2.487601 11.694262 11.233381 12.072022 8.256894 8.090472 2.509025 0.000000 2.159479 2.160548 3.865351 3.868550 2.155507 1.131204 4.855395 2.596136 3.458512 4.006192 4.607023 6.318860 7.303864 6.989861 2.480156 2.483343 8.659912 8.396310 9.151307 4.752296 4.824934 4.827274 4.756423 0.000000 3.771970 3.866791 5.342553 5.534546 2.175845 2.765259 3.453656 1.097816 3.431941 2.174577 3.908390 4.708962 5.896741 5.090368 4.106798 4.265999 7.116478 6.462860 7.367344 6.122618 6.230744 6.410445 6.339635 2.324048 0.000000 2.944922 2.819638 5.062420 4.872604 2.164636 2.736062 3.462662 3.420592 1.094048 3.911543 2.182155 4.720913 5.103051 5.908947 4.219119 4.075433 6.476875 7.130281 7.381942 6.485196 4.903318 4.681810 6.296970 3.813991 4.327451 0.000000 5.596748 5.680445 7.180520 7.373771 3.442796 4.732334 2.181216 2.171680 3.913312 1.096122 3.434329 2.750846 4.060794 2.766651 6.118854 6.264255 5.032493 4.058871 5.040346 8.029784 7.783564 7.975738 8.254117 4.673114 2.493207 5.007223 0.000000 5.094851 5.021912 7.005359 6.876423 3.439896 4.723412 2.181981 3.906460 2.167175 3.432037 1.096253 2.752387 2.767687 4.062605 6.220106 6.129127 4.060705 5.034965 5.042784 8.343624 6.798646 6.644994 8.206935 5.576864 5.004274 2.508496 4.345388 0.000000 6.666173 7.058437 8.179319 9.032461 5.040877 6.451495 2.750002 5.025960 4.054336 4.057848 2.766161 2.181530 1.095984 3.434487 7.569918 8.164241 2.171084 3.913933 3.439343 9.366751 7.936061 8.899820 10.324411 7.147143 6.032056 4.565836 4.558932 2.277272 0.000000 7.428484 7.084461 9.227389 8.496191 5.047258 6.466166 2.750979 4.060187 5.033848 2.765739 4.063274 2.181563 3.434503 1.096083 8.153646 7.633137 3.913736 2.171066 3.439302 10.190109 9.661443 8.876234 9.343546 6.568858 4.554662 6.042644 2.277906 4.560273 4.345646 0.000000 2.136032 3.711151 2.087864 5.378574 3.704200 2.630475 6.245896 4.143338 4.784739 5.441102 5.939990 7.658994 8.449712 8.456615 1.111198 4.104376 9.806148 9.811368 10.430183 2.594776 3.437553 6.258749 6.181006 2.215739 3.792923 4.947250 6.021426 6.832688 8.126377 8.156257 0.000000 3.700798 2.135620 5.369449 2.087929 3.718792 2.630400 6.281963 4.239788 4.738876 5.531109 5.916980 7.702003 8.752945 8.235943 4.097522 1.111130 10.078720 9.633074 10.482041 6.171318 6.247175 3.437544 2.595219 2.219713 3.960775 4.836946 6.168968 6.762618 8.652312 7.685403 3.804234 0.000000 9.131825 9.423825 10.579934 11.262709 7.369980 8.840630 4.709883 7.113650 6.458873 5.896879 5.090756 3.456038 2.173497 3.914103 9.991075 10.455900 1.096105 3.436376 2.179990 11.697809 10.331649 11.098429 12.490426 9.451948 8.029295 6.992858 6.036569 4.553435 2.492633 5.009831 10.482152 10.904357 0.000000 9.698809 9.450907 11.398430 10.851671 7.374523 8.851472 4.710690 6.462462 7.119689 5.088270 5.902971 3.456311 3.914415 2.173683 10.431796 10.055697 3.436369 1.096145 2.180040 12.351765 11.700012 11.098139 11.707580 9.019703 6.979202 8.043096 4.552238 6.039107 5.010070 2.492857 10.494898 10.159827 4.346212 0.000000 10.420926 10.440474 11.993538 12.061599 8.313867 9.844146 5.448219 7.689130 7.690553 6.299828 6.304720 3.956694 3.445184 3.445060 11.223917 11.271500 2.183752 2.183784 1.095751 13.025300 12.003926 12.071345 13.108880 10.240358 8.420795 8.435811 6.047594 6.050010 4.344232 4.344208 11.503255 11.557248 2.516600 2.516569 0.000000 4.372604 6.629892 2.131352 8.416113 6.294606 5.563115 8.263133 6.724369 6.953261 7.701255 7.899209 9.468560 9.890977 10.428863 3.233722 7.251122 11.145377 11.624505 11.961282 1.109072 2.806296 9.036893 9.280869 5.487507 6.538464 6.953533 8.208902 8.581330 9.352446 10.370129 3.380256 7.106107 11.588518 12.405627 12.956456 0.000000 3.879197 5.757823 2.112959 7.263122 5.742385 4.759352 8.049717 6.098884 6.683627 7.269577 7.763394 9.371929 10.028185 10.199282 2.571074 6.106667 11.337060 11.487701 12.018529 1.103803 3.439439 8.099176 7.941350 4.396671 5.696967 6.759600 7.740327 8.585540 9.621127 9.961559 2.189095 5.764744 11.922171 12.182423 13.056234 1.791391 0.000000 4.350431 6.276680 2.134382 7.686462 6.624601 5.539026 9.002672 7.272266 7.312804 8.436359 8.467814 10.337083 10.829042 11.317898 3.214849 6.706560 12.159382 12.596169 12.991643 1.109601 2.823415 8.288936 8.429362 5.463250 7.057920 7.128401 9.049686 9.137526 10.266602 11.187638 3.357957 6.584805 12.632967 13.378652 14.029919 1.793415 1.792149 0.000000 3.640040 5.941912 2.129705 7.962319 5.581808 5.086323 7.309729 6.392903 5.703277 7.199344 6.591635 8.454833 8.588287 9.655202 3.223782 6.913712 9.848745 10.791710 10.887436 2.800280 1.108190 8.169986 9.123209 5.550725 6.642012 5.417461 7.952273 6.997586 7.833292 9.820100 4.092890 7.173042 10.127004 11.718916 11.869892 2.641989 3.789650 3.209237 0.000000 3.597309 5.527500 2.132711 7.172128 5.937433 5.048083 8.120743 6.959724 6.113819 7.971840 7.241217 9.401378 9.634133 10.596728 3.202221 6.328388 10.963888 11.818907 11.994146 2.820395 1.108638 7.311693 8.245953 5.523766 7.152998 5.610868 8.812516 7.642872 8.882044 10.670086 4.082160 6.652393 11.285923 12.733421 13.017009 3.214118 3.813059 2.683304 1.798600 0.000000 2.344641 4.366153 2.086721 6.365421 4.379451 3.777839 6.387647 5.468588 4.381391 6.367997 5.458672 7.650309 7.868727 8.878706 2.515386 5.413788 9.211324 10.088150 10.245168 3.416180 1.101233 6.440280 7.614735 4.484595 5.851129 3.897471 7.272078 5.843475 7.123138 9.002824 3.612139 5.861100 9.555788 11.022734 11.273188 3.779822 4.198404 3.801200 1.804356 1.801629 0.000000 5.523828 3.603149 7.183262 2.132253 5.946962 5.050766 8.154100 7.058314 6.033699 8.072339 7.187756 9.445098 10.115489 10.233285 6.338464 3.204453 11.401363 11.507334 12.052690 8.260804 7.316007 1.108580 2.817909 5.530571 7.315957 5.416115 8.987316 7.503910 9.765390 9.953891 6.672258 4.082236 12.001597 12.173808 13.079400 9.239350 8.321123 8.305082 8.356961 7.287346 6.646989 0.000000 5.933039 3.634059 7.964449 2.130228 5.586561 5.080724 7.350362 6.518120 5.589949 7.330618 6.513435 8.510840 9.253002 9.144793 6.914281 3.221530 10.450227 10.355999 10.964597 9.127387 8.168892 1.108209 2.802498 5.548755 6.850806 5.159242 8.185594 6.803860 9.053682 8.820069 7.179863 4.092918 11.109099 10.942527 11.952334 10.046630 9.099728 9.361633 9.134615 8.352568 7.384578 1.798646 0.000000 4.359244 2.344118 6.369015 2.086571 4.385948 3.775803 6.418819 5.561653 4.293032 6.462270 5.402933 7.690831 8.321057 8.542797 5.416481 2.515062 9.612028 9.805991 10.297872 7.620140 6.440194 1.101185 3.415962 4.485799 6.000286 3.677665 7.432441 5.702984 7.964524 8.345197 5.869904 3.611899 10.206229 10.523455 11.328794 8.488063 7.727288 7.873462 7.385486 6.643417 5.614209 1.801737 1.804004 0.000000 6.620666 4.369161 8.413790 2.131373 6.306859 5.560412 8.316128 6.868173 6.857018 7.851568 7.836526 9.538883 10.557687 9.913034 7.249357 3.232106 11.760214 11.185765 12.056140 9.279298 9.030810 2.806756 1.109085 5.488099 6.785654 6.734814 8.476171 8.414817 10.531824 9.319511 7.111854 3.380277 12.574641 11.596989 13.057721 10.281097 8.954633 9.495026 10.043391 9.226284 8.483892 3.211832 2.645189 3.781042 0.000000 6.268205 4.353703 7.688527 2.134244 6.637202 5.540721 9.044575 7.387072 7.237774 8.553778 8.419674 10.391577 11.335124 10.932426 6.710325 3.216693 12.626727 12.267132 13.064469 8.434756 8.282725 2.822303 1.109572 5.470718 7.254565 6.951678 9.255530 9.007469 11.165907 10.402998 6.601401 3.358735 13.385435 12.770773 14.107679 9.501103 8.164266 8.461835 9.357404 8.290592 7.867981 2.679516 3.211136 3.799295 1.793463 0.000000 5.748275 3.879380 7.257718 2.113084 5.757502 4.759733 8.097288 6.222516 6.615094 7.394733 7.722783 9.432367 10.519103 9.827800 6.103821 2.571492 11.788829 11.176486 12.096856 7.936307 8.088908 3.439393 1.103807 4.401420 5.912532 6.598385 7.957536 8.469693 10.477290 9.185521 5.771333 2.189894 12.636377 11.599167 13.139216 8.952637 7.485462 8.151660 9.093225 8.301708 7.719568 3.810828 3.791798 4.198417 1.791326 1.792125 0.000000 0.3053313 0.1093504 0.0881982 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 13937 LenP2D= 42294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.62D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 261 262 262 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -955.677176317493 -955.709275070870 -0.032098753378 -955.880619382859 -0.171344311988 -955.463361119616 0.417258263243 -956.034093049498 -0.570731929882 -956.058703301645 -0.024610252147 -956.060574420630 -0.001871118985 -956.060713166882 -0.000138746252 -956.060715944037 -0.000002777154 -956.060874575427 -0.000158631390 -956.060874047927 0.000000527499 -956.060875097563 -0.000001049635 -956.060875337963 -0.000000240401 -956.060875399896 -0.000000061932 -956.060875407515 -0.000000007619 -956.060875407701 -0.000000000186 -956.060875407777 -0.000000000076 -956.060875407789 -0.000000000012 -956.060875408 18 9.524792801095e+02 -5.729600288391e+03 2.068230606743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32545165e+00 5.49433899e-01 8.91467034e-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 46 47 7 7 7 7 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 -0.014731852 -0.007857000 -0.014672462 0.003619395 -0.005762220 -0.022373635 -0.001073347 0.002453803 -0.012551098 0.013295291 -0.005266856 -0.003838891 0.040712837 0.000417728 0.003301292 -0.000433028 -0.005497398 -0.010055969 0.006071185 0.000197360 0.002085566 -0.009252853 0.001362823 0.012504929 -0.010343583 -0.000779568 -0.019994816 -0.000641259 0.000387972 0.013482666 0.005831124 0.000068429 -0.012984645 -0.006279476 -0.000106356 0.000068454 -0.003006399 -0.012745066 0.000122302 -0.003755140 0.012338130 -0.000491460 0.023438292 0.000846298 0.012874457 -0.002353464 0.018105247 0.021321948 -0.005794146 -0.009563965 -0.000115424 -0.006437570 0.009166658 -0.000587102 -0.013955747 -0.000203673 -0.000782348 -0.002617233 0.004774876 0.005749928 -0.004717094 0.000865511 -0.006003722 -0.000498531 -0.004421581 -0.005098617 -0.003676185 -0.003557659 0.003812209 0.001840883 0.002621084 0.014948426 0.005666920 -0.000244706 0.005281401 0.006802074 -0.000332956 -0.001481539 -0.006040038 -0.000216263 0.002982158 -0.005505960 -0.000251028 -0.003579239 0.005529674 -0.003050792 0.000341160 0.005360418 0.003379480 0.000196666 0.004433517 0.002077494 0.004756696 0.000063732 0.002526405 0.006624468 -0.003327099 -0.006005042 -0.000061241 -0.003640408 0.005819140 -0.000343859 -0.007017927 -0.000184806 -0.000389058 0.003084327 -0.007186754 0.009938632 0.001660145 0.005301498 0.002285981 0.001749252 -0.002875946 -0.004882527 -0.007748221 -0.007095055 0.001593503 0.006618155 -0.001808639 0.000252912 -0.004872867 0.004076300 -0.001508595 0.002527623 0.005822962 0.003357731 -0.005279533 0.000830337 -0.009498136 -0.000802763 -0.006665707 -0.001114121 -0.008304364 0.008434853 0.001282309 0.004749324 0.002478195 -0.002802485 -0.000948081 -0.002673547 0.006045197 0.040712837 0.007793231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.091569280795 -956.091624116529 -0.000054835734 -956.091622826980 0.000001289549 -956.091624529574 -0.000001702595 -956.091624557166 -0.000000027591 -956.091624567756 -0.000000010591 -956.091624567847 -0.000000000090 -956.091624567951 -0.000000000105 -956.091624567985 -0.000000000034 -956.091624568 9 9.511855281353e+02 -5.679400070641e+03 2.043877700768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -14.018909 -14.018753 -13.955022 -13.954885 -9.949828 -9.949538 -9.943769 -9.930536 -9.930430 -9.910738 -9.910563 -9.906975 -9.901264 -9.898196 -9.897991 -9.897320 -9.895290 -9.894951 -9.893092 -9.890673 -9.890342 -9.888213 -9.883132 -0.875688 -0.870385 -0.822137 -0.777015 -0.775042 -0.754392 -0.696850 -0.666770 -0.662206 -0.656849 -0.653713 -0.651731 -0.629368 -0.617824 -0.574920 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1.565820 22.297300 22.443858 22.451402 22.467368 22.525783 22.529695 22.554280 22.564312 22.583009 22.584583 22.598672 22.615416 22.643503 22.679731 22.689082 22.728043 22.751019 22.784495 22.814099 31.487220 31.498502 31.555870 31.569491 22.047630 22.047621 22.046556 22.046570 15.957194 15.957159 15.958942 15.958139 15.958136 15.957713 15.957714 15.954413 15.954279 15.955788 15.955646 15.956346 15.954586 15.954627 15.954264 15.954281 15.954548 15.954226 15.954105 1.855880 1.872330 1.835180 2.010287 1.488944 1.513064 1.601839 1.582347 1.582084 1.616244 1.451557 1.499960 1.659244 1.625660 1.661950 1.382692 1.614202 1.472959 1.466650 1.500446 1.345479 0.987982 1.227360 1.258290 1.279647 1.305648 1.041077 1.041535 1.414413 1.339041 1.373722 1.429775 1.385102 1.370407 1.267069 1.271958 1.250206 1.193476 1.035671 1.034738 1.257945 1.348327 1.153448 1.159199 1.052498 1.349390 1.067207 1.297207 1.456485 1.329226 1.392947 1.459229 1.169895 1.131524 1.153229 1.677342 1.402325 1.674331 1.776208 1.788204 1.437923 1.349705 1.398816 1.765253 1.617033 1.815335 1.269467 1.264366 1.216085 1.399444 1.441442 1.469116 1.299195 1.182390 1.137015 1.248131 1.576968 1.221674 1.279293 1.132740 1.299468 1.200250 1.152744 1.275245 1.109866 0.983799 1.207482 1.211924 1.205062 1.136747 1.114024 1.323338 0.978427 1.388963 1.223778 1.194232 1.218958 1.295895 1.568018 1.501527 1.467192 1.553629 1.047446 1.056943 1.181491 1.270857 1.564773 1.677032 1.439018 1.245998 1.446150 1.374339 1.501407 1.386238 1.773726 1.455677 1.629193 1.363847 1.090743 1.210097 1.885550 1.933522 1.559500 1.907908 2.105260 1.606956 1.612412 1.629501 1.884712 1.546211 1.638097 1.726201 2.008897 1.773678 2.021037 1.658313 1.885180 1.834136 2.300023 1.617410 1.600731 1.658205 2.237520 2.300497 1.850006 2.242731 2.398640 1.812879 2.182384 2.355927 1.827040 1.862240 1.936266 2.017910 1.861718 2.084949 2.100250 1.881819 2.729340 2.640452 2.543681 2.271161 2.058939 2.746555 2.689539 2.516511 2.311308 2.506360 3.179299 2.758153 2.145210 2.074467 2.228520 2.175648 2.435389 2.250714 2.400728 2.282265 2.203730 2.529981 2.107676 2.486526 2.302516 2.686093 2.916064 2.622556 2.766863 2.686438 2.894282 2.872987 2.934559 2.810263 2.971284 2.819064 2.848908 2.714330 2.646772 2.929760 2.960899 2.877836 2.546460 2.563476 2.657556 3.048124 2.907625 3.001923 2.725068 2.708522 2.708070 2.547918 2.709040 2.585969 2.613667 2.560448 2.527000 2.944734 2.648775 2.615748 2.550995 2.674343 2.891938 2.685233 2.824959 2.688414 3.134284 3.859543 3.425110 3.437971 3.115231 4.060345 2.892837 3.417503 57.410500 57.403290 57.396508 57.398685 57.391902 57.392695 57.412489 57.406528 57.395799 57.395625 57.408381 57.407320 57.403124 57.387725 57.396838 57.396746 57.399412 57.382735 57.380203 80.073882 80.073145 80.071386 80.069043 9.511855281353D+02 PT13028.700S 2017-05-28T01:52:22.000+02:00 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 N N N N 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 -0.035667 -0.011251 -0.090261 -0.086398 0.582419 -0.484918 0.294192 -0.489630 -0.362214 -0.404255 -0.402737 0.285848 -0.402945 -0.404179 -0.120962 -0.135022 -0.227722 -0.228031 -0.249325 -0.622900 -0.634516 -0.633613 -0.617167 0.145303 0.236773 0.274012 0.245721 0.246006 0.252105 0.249701 0.174742 0.179136 0.229598 0.229005 0.230434 0.227222 0.233567 0.226070 0.232331 0.206245 0.270830 0.206661 0.236466 0.263766 0.232937 0.223078 0.229546 0.00000 -9.94954 -9.94377 -9.93054 -9.93043 -9.91074 -9.91056 -9.90697 -9.90126 -9.89820 -9.89799 -9.89732 -9.89529 -9.89495 -9.89309 -9.89067 -9.89034 -9.88821 -9.88313 -0.87569 -0.87038 -0.82214 -0.77701 -0.77504 -0.75439 -0.69685 -0.66677 -0.66221 -0.65685 -0.65371 -0.65173 -0.62937 -0.61782 -0.57492 -0.54717 -0.53667 -0.52105 -0.50383 -0.49800 -0.49193 -0.46400 -0.45840 -0.44968 -0.43574 -0.41897 -0.41245 -0.41229 -0.40713 -0.40330 -0.39668 -0.37979 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0.50035 0.50646 0.51862 0.52233 0.53881 0.55900 0.56309 0.56819 0.57849 0.61711 0.62581 0.63399 0.64002 0.64396 0.64727 0.65245 0.65686 0.66386 0.67241 0.67503 0.71037 0.71106 0.73294 0.75791 0.76267 0.78036 0.78927 0.79480 0.83708 0.84109 0.84448 0.86076 0.86320 0.87144 0.88328 0.91090 0.91850 0.92120 0.93711 0.94058 0.96128 0.97113 0.97367 0.99088 1.00313 1.02053 1.02546 1.03060 1.04076 1.04630 1.05213 1.06382 1.07914 1.08169 1.10126 1.10235 1.10937 1.12184 1.13842 1.13981 1.14234 1.17561 1.19785 1.20825 1.22045 1.22453 1.23628 1.24477 1.25779 1.27281 1.32357 1.36692 1.37490 1.41041 1.43241 1.46295 1.47575 1.49176 1.56582 22.29730 22.44386 22.45140 22.46737 22.52578 22.52970 22.55428 22.56431 22.58301 22.58458 22.59867 22.61542 22.64350 22.67973 22.68908 22.72804 22.75102 22.78450 22.81410 31.48722 31.49850 31.55587 31.56949 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 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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 1.15972 0.83043 0.87484 0.75156 0.91818 0.91409 1.09671 0.17585 0.08333 0.25276 1.15971 0.83044 0.87394 0.75277 0.92711 0.90279 1.10118 0.23808 -0.00140 0.28070 1.15912 0.83127 0.81721 0.66033 1.10692 1.02499 0.96110 0.28625 0.17240 0.07751 1.15912 0.83127 0.81728 0.65973 1.14989 0.99286 0.95029 0.34786 0.12465 0.06363 1.17443 0.81391 0.76177 0.37724 0.89672 0.75982 0.91965 -0.16390 0.19502 -0.30249 1.17440 0.81395 0.73080 0.73287 0.88452 0.80490 0.87767 0.12700 0.05587 0.24855 1.17436 0.81388 0.75348 0.45433 0.90141 0.77815 0.92110 -0.11611 0.22500 -0.25783 1.17438 0.81400 0.74865 0.56236 0.92002 0.76819 0.92777 0.11894 0.26449 0.17934 1.17439 0.81397 0.75344 0.56229 0.92662 0.74671 0.93815 0.08036 0.22110 0.15264 1.17437 0.81400 0.74881 0.56411 0.92321 0.76706 0.92478 0.10947 0.25243 0.12282 1.17438 0.81397 0.74837 0.56850 0.92333 0.76393 0.92674 0.07281 0.25649 0.15294 1.17438 0.81385 0.75565 0.45035 0.90944 0.81643 0.86787 -0.11947 0.04386 -0.05140 1.17438 0.81401 0.75110 0.55851 0.92592 0.82019 0.86560 0.09388 0.20018 0.19506 1.17438 0.81401 0.75100 0.55796 0.91883 0.82488 0.86815 0.05899 0.22221 0.20938 1.17445 0.81440 0.77922 0.36431 0.81688 0.82973 0.92160 0.14473 0.05065 0.21541 1.17445 0.81440 0.77898 0.36426 0.80558 0.84571 0.91671 0.18498 0.01568 0.21360 1.17442 0.81413 0.75443 0.52600 0.91697 0.81644 0.87027 0.00206 0.20613 0.15676 1.17442 0.81413 0.75440 0.52542 0.92260 0.81317 0.86796 0.04768 0.18090 0.13673 1.17442 0.81417 0.75485 0.52934 0.93468 0.80963 0.85837 0.14601 0.15268 0.07178 1.17426 0.81442 0.73488 0.68489 0.89514 0.91605 0.87345 0.17250 0.17843 0.15018 1.17424 0.81441 0.73228 0.70380 0.95844 0.93755 0.79499 0.21440 0.19798 0.10467 1.17424 0.81441 0.73228 0.70361 0.94766 0.97481 0.76855 0.20723 0.22231 0.08704 1.17426 0.81442 0.73489 0.68478 0.91538 0.86286 0.90642 0.19136 0.13816 0.17131 0.51310 0.38368 0.51676 0.26222 0.51288 0.22223 0.51746 0.25145 0.51719 0.25198 0.51681 0.24432 0.51702 0.24660 0.51401 0.29735 0.51412 0.29591 0.51652 0.26111 0.51657 0.26160 0.51622 0.25740 0.51070 0.26396 0.51202 0.26974 0.51071 0.26572 0.51108 0.27311 0.51099 0.27332 0.50234 0.20588 0.51100 0.27325 0.51105 0.27277 0.50244 0.20643 0.51070 0.26396 0.51071 0.26562 0.51201 0.26960 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 N N N N 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 -0.057466 -0.065319 -0.097094 -0.096578 0.567830 -0.450540 0.352228 -0.478130 -0.369664 -0.401043 -0.401463 0.339041 -0.398821 -0.399808 -0.111371 -0.114358 -0.237614 -0.237408 -0.245918 -0.594198 -0.632752 -0.632143 -0.593836 0.103223 0.221020 0.264895 0.231096 0.230831 0.238872 0.236384 0.188636 0.189972 0.222371 0.221836 0.226378 0.225336 0.218243 0.223578 0.215807 0.215695 0.291786 0.215752 0.216181 0.291128 0.225344 0.223670 0.218391 0.00000 1.56126349e+00 2.72144862e-01 9.06051969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9683 0.6917 2.3030 4.6400 -112.5308 -117.5087 -126.5898 1.7193 8.2065 3.0200 6.3456 1.3677 -7.7133 1.7193 8.2065 3.0200 -8.8736 28.8527 -4.1197 100.1024 -18.1863 29.3265 -6.6630 -2.8514 -9.7016 -30.4809 -10621.2275 -3531.6596 -929.4982 -463.0028 23.4223 -358.9367 103.5703 -34.1915 132.5637 -2219.9345 -1997.5367 -777.7524 130.5816 26.4133 -142.7475 0 -956.0916246 7.227E-9 7.758E-6 4.717807,1.0168719,-5.7346789,1.2782679,6.1013059,2.2452768 C01 [X(C19H24N4)] 1.5612635 0.2721449 0.906052 @ -0.000007878 0.000004573 0.000015919 0.000003414 -0.000004372 0.000030817 -0.000008887 -0.000003182 0.000013774 0.000024570 -0.000001956 0.000004676 -0.000011249 0.000000253 0.000011101 0.000021778 0.000002266 -0.000044443 0.000006131 -0.000003414 0.000004545 -0.000006159 -0.000001797 -0.000002608 -0.000008906 -0.000001954 -0.000008270 -0.000001639 0.000000637 -0.000003566 0.000009420 0.000001346 -0.000002740 -0.000006968 0.000003562 -0.000002687 -0.000001031 -0.000002608 -0.000003795 -0.000000910 -0.000002005 -0.000000318 0.000008795 0.000003425 -0.000009657 -0.000024614 -0.000003261 -0.000006025 0.000001333 0.000000189 -0.000001877 0.000003139 -0.000000049 -0.000002125 0.000002051 -0.000001341 -0.000005394 -0.000009925 -0.000000714 -0.000000061 0.000017060 0.000013532 -0.000018749 0.000009693 -0.000005035 -0.000012426 -0.000011427 -0.000004936 0.000002968 0.000000687 0.000000204 0.000011364 0.000001263 0.000000184 -0.000000986 0.000003933 0.000000015 0.000002637 -0.000004402 -0.000000302 -0.000001220 0.000000250 0.000002627 0.000000351 0.000000580 -0.000000606 0.000000286 0.000003082 -0.000002085 -0.000001092 0.000003093 0.000001475 -0.000000799 0.000000012 -0.000000831 0.000000822 0.000000391 0.000000206 -0.000002685 -0.000001153 -0.000002366 -0.000003007 0.000000536 -0.000001065 -0.000002603 0.000000021 -0.000000026 0.000005444 0.000001411 0.000000540 -0.000000704 -0.000000414 -0.000004155 -0.000002143 0.000004021 0.000001269 -0.000000310 0.000001013 0.000002594 0.000005160 -0.000010709 -0.000004056 0.000006091 -0.000002717 0.000005047 0.000009553 -0.000004017 0.000000805 0.000001680 -0.000004954 0.000001923 0.000004639 -0.000001092 0.000004500 0.000007074 -0.000003366 0.000002192 -0.000000149 0.000004742 -0.000001250 0.000001537 284.2300999999998 AuxInfo=1/0/N:20,21,22,23,19,17,18,13,14,10,11,8,9,15,16,12,7,5,6,1,2,3,4/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:47N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;;s5;s5;s7s8;s7s9;s7;s12;s12;s1s3;s2s4;s13;s14;s17s18;s3;s3;s4;s4;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000059027 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.2300999999998 0 1 AuxInfo=1/0/N:20,21,22,23,19,17,18,13,14,10,11,8,9,15,16,12,7,5,6,1,2,3,4/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:47N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;;s5;s5;s7s8;s7s9;s7;s12;s12;s1s3;s2s4;s13;s14;s17s18;s3;s3;s4;s4;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31246.inp" -scrdir="/scratch/" chk=000059027-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 000059027 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 14 14 14 14 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 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 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 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 (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| 0.000161 0.000039 0.101981 0.025212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.867735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.2452258893 278 648 278 83 83 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 47 47 47 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 0 284.2300999999998 AuxInfo=1/0/N:20,21,22,23,19,17,18,13,14,10,11,8,9,15,16,12,7,5,6,1,2,3,4/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:47N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;;s5;s5;s7s8;s7s9;s7;s12;s12;s1s3;s2s4;s13;s14;s17s18;s3;s3;s4;s4;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411221 0.000000 2.372916 4.605598 0.000000 4.597009 2.372698 6.445684 0.000000 2.459837 2.461013 4.612180 4.623496 0.000000 1.482392 1.480919 3.698798 3.697832 1.530342 0.000000 5.079470 5.090651 6.924677 6.964345 2.865659 4.395971 0.000000 3.535020 3.591796 5.360698 5.475162 1.413254 2.561862 2.464298 0.000000 3.068420 3.010863 5.207222 5.126262 1.416965 2.557235 2.468047 2.435263 0.000000 4.713405 4.762369 6.470224 6.583358 2.456289 3.862565 1.420830 1.411559 2.817623 0.000000 4.369105 4.334645 6.339840 6.290322 2.451904 3.853638 1.424761 2.810611 1.407243 2.436231 0.000000 6.524433 6.538895 8.264923 8.315234 4.357182 5.887481 1.491526 3.833397 3.835799 2.535781 2.540509 0.000000 7.138362 7.349847 8.742189 9.217345 5.233841 6.729299 2.537660 4.954525 4.422567 3.771050 3.040551 1.423246 0.000000 7.545456 7.370585 9.299403 8.938824 5.237306 6.737178 2.538294 4.424602 4.959953 3.037612 3.776588 1.423282 2.438210 0.000000 1.308408 3.407884 1.387190 5.322700 3.420445 2.382114 5.958406 4.164995 4.232275 5.390534 5.438310 7.373881 8.017217 8.324519 0.000000 3.400502 1.308177 5.322029 1.387150 3.430979 2.381433 5.988892 4.259463 4.169962 5.477964 5.402772 7.410983 8.349831 8.070855 4.096280 0.000000 8.543343 8.725123 10.092216 10.519730 6.614989 8.122038 3.836216 6.235424 5.821140 4.956812 4.427152 2.468340 1.411229 2.818042 9.396800 9.691477 0.000000 8.886365 8.743133 10.578215 10.277293 6.617750 8.128574 3.836704 5.822502 6.239965 4.423526 4.962552 2.468493 2.818318 1.411187 9.659955 9.452557 2.440577 0.000000 9.336767 9.355381 10.944885 11.009423 7.218117 8.748400 4.352468 6.609378 6.611007 5.228997 5.233951 2.860943 2.451205 2.451062 10.149460 10.195035 1.414424 1.414493 0.000000 3.703956 5.803527 1.462823 7.441267 5.804436 4.860326 8.062061 6.342165 6.542796 7.458044 7.626081 9.367880 9.884317 10.318268 2.487429 6.325412 11.198245 11.582370 11.993363 0.000000 2.858538 5.049607 1.467226 6.953224 5.068235 4.339611 7.137102 6.011065 5.274289 6.968655 6.340365 8.399221 8.653403 9.579161 2.480058 5.958611 9.979733 10.792394 10.981382 2.509235 0.000000 5.042669 2.858390 6.957897 1.467198 5.076240 4.338126 7.173550 6.120148 5.181270 7.079605 6.279727 8.447149 9.178666 9.181568 5.962492 2.479993 10.451963 10.455772 11.044920 8.097475 7.171801 0.000000 5.794407 3.703911 7.439751 1.462821 5.817520 4.859950 8.108299 6.468503 6.461825 7.586535 7.575374 9.427619 10.425288 9.904931 6.325324 2.487601 11.694262 11.233381 12.072022 8.256895 8.090472 2.509025 0.000000 2.159479 2.160548 3.865351 3.868550 2.155507 1.131204 4.855395 2.596136 3.458512 4.006192 4.607023 6.318860 7.303864 6.989860 2.480157 2.483343 8.659912 8.396310 9.151307 4.752296 4.824934 4.827274 4.756423 0.000000 3.771970 3.866792 5.342554 5.534545 2.175846 2.765258 3.453655 1.097817 3.431942 2.174577 3.908390 4.708961 5.896741 5.090367 4.106797 4.265999 7.116478 6.462859 7.367344 6.122618 6.230743 6.410446 6.339636 2.324048 0.000000 2.944921 2.819637 5.062420 4.872603 2.164635 2.736061 3.462662 3.420591 1.094047 3.911543 2.182154 4.720913 5.103051 5.908947 4.219119 4.075433 6.476875 7.130281 7.381942 6.485196 4.903317 4.681810 6.296970 3.813990 4.327450 0.000000 5.596749 5.680445 7.180520 7.373770 3.442796 4.732333 2.181216 2.171680 3.913312 1.096122 3.434330 2.750845 4.060794 2.766651 6.118853 6.264255 5.032494 4.058871 5.040346 8.029784 7.783564 7.975738 8.254117 4.673114 2.493207 5.007222 0.000000 5.094852 5.021912 7.005360 6.876424 3.439896 4.723412 2.181981 3.906460 2.167176 3.432037 1.096253 2.752387 2.767687 4.062605 6.220106 6.129127 4.060705 5.034965 5.042784 8.343625 6.798646 6.644994 8.206935 5.576864 5.004274 2.508497 4.345389 0.000000 6.666173 7.058437 8.179319 9.032460 5.040877 6.451494 2.750001 5.025959 4.054336 4.057848 2.766161 2.181530 1.095983 3.434487 7.569918 8.164241 2.171083 3.913933 3.439343 9.366750 7.936061 8.899820 10.324410 7.147142 6.032056 4.565836 4.558932 2.277272 0.000000 7.428484 7.084461 9.227389 8.496191 5.047258 6.466166 2.750979 4.060187 5.033849 2.765739 4.063275 2.181563 3.434503 1.096082 8.153646 7.633138 3.913737 2.171065 3.439302 10.190108 9.661443 8.876234 9.343546 6.568858 4.554662 6.042644 2.277906 4.560273 4.345645 0.000000 2.136032 3.711150 2.087865 5.378573 3.704201 2.630475 6.245896 4.143338 4.784739 5.441102 5.939990 7.658994 8.449712 8.456615 1.111198 4.104375 9.806148 9.811368 10.430183 2.594776 3.437552 6.258748 6.181006 2.215739 3.792923 4.947250 6.021426 6.832688 8.126376 8.156257 0.000000 3.700797 2.135620 5.369449 2.087929 3.718792 2.630400 6.281963 4.239789 4.738876 5.531109 5.916980 7.702002 8.752945 8.235943 4.097522 1.111130 10.078721 9.633073 10.482041 6.171318 6.247175 3.437544 2.595220 2.219712 3.960775 4.836945 6.168968 6.762618 8.652312 7.685404 3.804233 0.000000 9.131824 9.423825 10.579934 11.262708 7.369980 8.840629 4.709882 7.113649 6.458873 5.896878 5.090755 3.456038 2.173496 3.914102 9.991074 10.455900 1.096104 3.436375 2.179990 11.697808 10.331648 11.098429 12.490425 9.451947 8.029294 6.992858 6.036568 4.553434 2.492633 5.009830 10.482152 10.904356 0.000000 9.698810 9.450908 11.398430 10.851671 7.374524 8.851472 4.710690 6.462462 7.119690 5.088270 5.902972 3.456311 3.914416 2.173683 10.431796 10.055697 3.436370 1.096146 2.180040 12.351765 11.700012 11.098140 11.707580 9.019703 6.979202 8.043097 4.552238 6.039107 5.010069 2.492857 10.494898 10.159828 4.346212 0.000000 10.420927 10.440474 11.993538 12.061600 8.313868 9.844146 5.448220 7.689130 7.690554 6.299828 6.304720 3.956694 3.445184 3.445061 11.223917 11.271501 2.183753 2.183785 1.095752 13.025301 12.003926 12.071346 13.108880 10.240358 8.420796 8.435811 6.047594 6.050010 4.344232 4.344209 11.503255 11.557248 2.516600 2.516570 0.000000 4.372604 6.629892 2.131353 8.416112 6.294606 5.563115 8.263133 6.724369 6.953260 7.701255 7.899208 9.468559 9.890977 10.428862 3.233722 7.251122 11.145377 11.624504 11.961282 1.109072 2.806296 9.036892 9.280870 5.487508 6.538463 6.953532 8.208902 8.581330 9.352446 10.370128 3.380256 7.106106 11.588517 12.405627 12.956456 0.000000 3.879198 5.757823 2.112959 7.263121 5.742385 4.759353 8.049717 6.098885 6.683627 7.269578 7.763394 9.371929 10.028185 10.199282 2.571074 6.106667 11.337060 11.487701 12.018529 1.103804 3.439439 8.099176 7.941351 4.396671 5.696967 6.759600 7.740326 8.585540 9.621126 9.961559 2.189096 5.764744 11.922170 12.182423 13.056235 1.791391 0.000000 4.350431 6.276680 2.134383 7.686463 6.624601 5.539027 9.002672 7.272267 7.312803 8.436360 8.467814 10.337083 10.829043 11.317898 3.214850 6.706560 12.159382 12.596169 12.991643 1.109601 2.823415 8.288936 8.429363 5.463251 7.057921 7.128401 9.049686 9.137526 10.266602 11.187639 3.357958 6.584806 12.632967 13.378653 14.029920 1.793416 1.792150 0.000000 3.640040 5.941912 2.129705 7.962318 5.581808 5.086323 7.309728 6.392903 5.703277 7.199344 6.591635 8.454833 8.588287 9.655202 3.223781 6.913712 9.848745 10.791710 10.887436 2.800280 1.108190 8.169985 9.123209 5.550725 6.642012 5.417460 7.952272 6.997587 7.833292 9.820100 4.092889 7.173042 10.127004 11.718916 11.869892 2.641989 3.789650 3.209237 0.000000 3.597309 5.527500 2.132711 7.172128 5.937433 5.048083 8.120743 6.959724 6.113818 7.971840 7.241216 9.401377 9.634133 10.596728 3.202222 6.328388 10.963888 11.818906 11.994146 2.820396 1.108639 7.311692 8.245953 5.523766 7.152998 5.610868 8.812516 7.642872 8.882043 10.670086 4.082160 6.652393 11.285923 12.733421 13.017009 3.214119 3.813060 2.683304 1.798600 0.000000 2.344641 4.366153 2.086721 6.365421 4.379451 3.777839 6.387647 5.468588 4.381391 6.367998 5.458672 7.650309 7.868728 8.878707 2.515386 5.413787 9.211324 10.088150 10.245169 3.416180 1.101232 6.440280 7.614736 4.484595 5.851129 3.897471 7.272078 5.843476 7.123138 9.002824 3.612138 5.861100 9.555789 11.022734 11.273189 3.779822 4.198404 3.801199 1.804355 1.801628 0.000000 5.523827 3.603149 7.183262 2.132254 5.946962 5.050766 8.154100 7.058314 6.033699 8.072338 7.187756 9.445098 10.115489 10.233285 6.338464 3.204453 11.401363 11.507333 12.052690 8.260804 7.316006 1.108579 2.817909 5.530571 7.315957 5.416114 8.987316 7.503910 9.765390 9.953892 6.672257 4.082236 12.001596 12.173809 13.079400 9.239350 8.321124 8.305082 8.356961 7.287346 6.646990 0.000000 5.933038 3.634059 7.964448 2.130228 5.586560 5.080723 7.350362 6.518120 5.589949 7.330617 6.513435 8.510840 9.253002 9.144793 6.914281 3.221530 10.450227 10.355999 10.964597 9.127387 8.168892 1.108209 2.802498 5.548755 6.850806 5.159241 8.185594 6.803860 9.053681 8.820069 7.179863 4.092918 11.109098 10.942528 11.952334 10.046630 9.099728 9.361633 9.134614 8.352568 7.384577 1.798646 0.000000 4.359243 2.344118 6.369014 2.086571 4.385947 3.775803 6.418819 5.561653 4.293031 6.462269 5.402933 7.690831 8.321057 8.542797 5.416480 2.515061 9.612028 9.805991 10.297872 7.620140 6.440193 1.101185 3.415962 4.485799 6.000286 3.677664 7.432441 5.702984 7.964523 8.345197 5.869903 3.611899 10.206228 10.523455 11.328794 8.488062 7.727288 7.873462 7.385485 6.643417 5.614209 1.801737 1.804004 0.000000 6.620665 4.369161 8.413789 2.131373 6.306859 5.560412 8.316128 6.868173 6.857018 7.851568 7.836526 9.538883 10.557687 9.913034 7.249357 3.232106 11.760214 11.185765 12.056140 9.279297 9.030810 2.806756 1.109084 5.488098 6.785654 6.734813 8.476171 8.414817 10.531824 9.319511 7.111853 3.380277 12.574640 11.596989 13.057721 10.281097 8.954633 9.495026 10.043391 9.226284 8.483892 3.211832 2.645189 3.781042 0.000000 6.268205 4.353703 7.688527 2.134245 6.637202 5.540721 9.044575 7.387072 7.237774 8.553778 8.419674 10.391578 11.335124 10.932426 6.710326 3.216694 12.626727 12.267132 13.064470 8.434756 8.282725 2.822303 1.109573 5.470719 7.254565 6.951678 9.255530 9.007470 11.165907 10.402999 6.601401 3.358736 13.385435 12.770774 14.107680 9.501103 8.164267 8.461836 9.357404 8.290592 7.867981 2.679516 3.211136 3.799295 1.793463 0.000000 5.748275 3.879380 7.257718 2.113084 5.757502 4.759734 8.097289 6.222517 6.615094 7.394733 7.722784 9.432367 10.519104 9.827800 6.103821 2.571492 11.788829 11.176486 12.096856 7.936307 8.088907 3.439394 1.103807 4.401420 5.912532 6.598385 7.957536 8.469694 10.477289 9.185522 5.771333 2.189895 12.636377 11.599168 13.139217 8.952637 7.485463 8.151661 9.093225 8.301708 7.719568 3.810828 3.791799 4.198417 1.791326 1.792126 0.000000 C19H24N4 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 0 284.2300999999998 AuxInfo=1/0/N:20,21,22,23,19,17,18,13,14,10,11,8,9,15,16,12,7,5,6,1,2,3,4/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:47N2N2NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;;s5;s5;s7s8;s7s9;s7;s12;s12;s1s3;s2s4;s13;s14;s17s18;s3;s3;s4;s4;s6;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3053313 0.1093504 0.0881982 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= 17391 NPrTT= 88126 LenC2= 13937 LenP2D= 42294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.62D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 262 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -955.732153778992 -955.727037556926 0.005116222066 -955.919086575552 -0.192049018626 -955.486465421380 0.432621154172 -956.059589006454 -0.573123585074 -956.089836160569 -0.030247154115 -956.091202878617 -0.001366718049 -956.091297218820 -0.000094340203 -956.091300667438 -0.000003448618 -956.091581917381 -0.000281249943 -956.091582108307 -0.000000190926 -956.091582455731 -0.000000347424 -956.091582564056 -0.000000108325 -956.091582628745 -0.000000064689 -956.091582635404 -0.000000006659 -956.091582635562 -0.000000000157 -956.091582635612 -0.000000000050 -956.091582635620 -0.000000000008 -956.091582636 18 9.511856650022e+02 -5.679400499804e+03 2.043878026277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. Keep J ints in memory in canonical form, NReq=762874880. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.99D+02 1.39D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.16D+02 2.08D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 5.54D-01 8.47D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.40D-04 1.08D-03. 86 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 5.07D-08 2.91D-05. 6 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.77D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.79D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 658 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.466 0.627 226.482 -7.097 13.342 201.296 570.696 1.503 353.659 -21.549 40.065 414.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4577.900S 2017-05-28T02:11:44.000+02:00 -14.01888 -14.01875 -13.95501 -13.95491 -9.94982 -9.94955 -9.94376 -9.93053 -9.93044 -9.91073 -9.91056 -9.90697 -9.90126 -9.89819 -9.89798 -9.89731 -9.89528 -9.89494 -9.89311 -9.89067 -9.89034 -9.88821 -9.88314 -0.87568 -0.87038 -0.82214 -0.77702 -0.77504 -0.75439 -0.69685 -0.66677 -0.66220 -0.65685 -0.65371 -0.65173 -0.62937 -0.61782 -0.57492 -0.54716 -0.53667 -0.52105 -0.50383 -0.49800 -0.49193 -0.46400 -0.45840 -0.44967 -0.43574 -0.41897 -0.41244 -0.41229 -0.40713 -0.40329 -0.39667 -0.37978 -0.37901 -0.37844 -0.36572 -0.36512 -0.35876 -0.35341 -0.35219 -0.35205 -0.35045 -0.34513 -0.33126 -0.33078 -0.32226 -0.31790 -0.30151 -0.29524 -0.29183 -0.28369 -0.27678 -0.27326 -0.23477 -0.21725 -0.21092 -0.19203 -0.18850 -0.18057 -0.17292 -0.16063 -0.04935 -0.02994 -0.02025 -0.00563 -0.00021 0.02086 0.08059 0.08064 0.08964 0.09718 0.09787 0.09820 0.10118 0.10502 0.10768 0.11692 0.12583 0.12805 0.13526 0.13842 0.14185 0.14213 0.14550 0.15013 0.15480 0.15938 0.16286 0.16903 0.17174 0.17943 0.18239 0.18893 0.19018 0.19427 0.19606 0.19717 0.20510 0.20613 0.21182 0.21585 0.21689 0.22165 0.22543 0.22727 0.23092 0.24517 0.25066 0.25319 0.26868 0.27203 0.28173 0.28359 0.28971 0.29023 0.29276 0.30753 0.31000 0.31271 0.31444 0.31731 0.32113 0.33214 0.33871 0.34281 0.34542 0.35056 0.35287 0.35903 0.36474 0.36719 0.37692 0.37792 0.38781 0.38984 0.39636 0.39994 0.40338 0.40592 0.41110 0.41390 0.41895 0.42462 0.43604 0.43800 0.44251 0.44882 0.45183 0.45831 0.46768 0.46840 0.48099 0.48737 0.49120 0.50036 0.50646 0.51862 0.52229 0.53879 0.55902 0.56310 0.56824 0.57849 0.61707 0.62580 0.63400 0.64001 0.64398 0.64728 0.65245 0.65688 0.66383 0.67244 0.67503 0.71034 0.71099 0.73292 0.75806 0.76261 0.78034 0.78924 0.79477 0.83706 0.84108 0.84447 0.86076 0.86317 0.87141 0.88330 0.91090 0.91850 0.92121 0.93710 0.94058 0.96129 0.97113 0.97367 0.99089 1.00315 1.02054 1.02548 1.03059 1.04079 1.04630 1.05216 1.06380 1.07910 1.08169 1.10125 1.10234 1.10937 1.12184 1.13844 1.13981 1.14235 1.17560 1.19785 1.20824 1.22046 1.22453 1.23628 1.24474 1.25779 1.27281 1.32358 1.36686 1.37493 1.41042 1.43243 1.46296 1.47583 1.49178 1.56584 22.29730 22.44386 22.45140 22.46737 22.52579 22.52970 22.55428 22.56432 22.58301 22.58459 22.59867 22.61542 22.64351 22.67973 22.68909 22.72805 22.75102 22.78450 22.81410 31.48724 31.49851 31.55586 31.56948 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 N N N N 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 -0.057609 -0.065441 -0.097239 -0.096748 0.567840 -0.449880 0.352304 -0.478226 -0.369776 -0.401188 -0.401361 0.339169 -0.398839 -0.399895 -0.111387 -0.114508 -0.237634 -0.237453 -0.245915 -0.594199 -0.632701 -0.632147 -0.593699 0.103164 0.221083 0.264977 0.231124 0.230806 0.238872 0.236410 0.188651 0.190028 0.222374 0.221859 0.226370 0.225347 0.218232 0.223592 0.215796 0.215669 0.291794 0.215744 0.216182 0.291126 0.225331 0.223650 0.218351 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 N N N N C C C C C C C C C C C C C C C C C C C -0.057609 -0.065441 -0.097239 -0.096748 0.567840 -0.346716 0.352304 -0.257143 -0.104799 -0.170064 -0.170556 0.339169 -0.159966 -0.163485 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