Gaussian 09 GINC-KIMIK2131 CBGUSER 000070674 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.26959999999974 0 1 AuxInfo=1/0/N:27,25,26,22,21,23,24,16,14,17,18,10,19,20,11,7,13,5,8,9,4,6,15,12,3,2,1/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:43ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;;s5;s6s10;s1s2s6;s8;s4;s1s3s9;s5;s8;s8;s9s17;s9s18;s14;s16s21;s13;s13;s23;s24;s25s26;s7;s10;s11;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14062.inp" -scrdir="/scratch/" chk=000070674.chk nprocshared=8 mem=31GB #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 000070674 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 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 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 13 13 14 14 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 12 15 3 12 15 5 7 14 10 16 7 11 12 28 13 17 18 15 19 20 11 29 30 23 24 21 31 22 32 19 33 20 34 35 36 22 37 38 25 39 26 40 27 41 27 42 43 1.3574 1.3611 1.3824 1.3069 1.3126 1.4151 1.4043 1.4045 1.4044 1.4044 1.3951 1.3917 1.4427 1.0893 1.4469 1.3948 1.3949 1.4338 1.3993 1.3992 1.3952 1.0881 1.0871 1.3948 1.3948 1.3952 1.088 1.3952 1.0881 1.3949 1.0875 1.3949 1.0875 1.0873 1.0877 1.3917 1.0861 1.0861 1.3948 1.0875 1.3949 1.0875 1.3948 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 2 5 5 7 4 4 10 7 7 11 4 4 6 13 13 17 15 15 19 5 5 11 6 6 10 1 1 2 8 8 23 4 4 21 1 1 3 5 5 22 8 8 19 8 8 20 9 9 17 9 9 18 14 14 22 16 16 21 13 13 25 13 13 26 23 23 27 24 24 27 25 25 26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 15 12 15 7 14 14 10 16 16 11 12 12 6 28 28 17 18 18 19 20 20 11 29 29 10 30 30 2 6 6 23 24 24 21 31 31 3 9 9 22 32 32 19 33 33 20 34 34 17 35 35 18 36 36 22 37 37 21 38 38 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 100.7207 105.603 105.895 119.2813 119.2783 121.4404 119.2691 119.2791 121.4517 120.0271 120.0224 119.9505 120.6907 119.2743 120.035 120.0007 119.9944 120.0049 120.3303 120.3031 119.3666 120.6743 120.5074 118.8184 120.0574 122.1691 117.7735 114.2035 115.6125 130.184 120.0054 119.9958 119.9988 120.6743 120.5589 118.7669 113.5779 115.9615 130.4606 120.6764 120.5445 118.779 119.9948 120.9206 119.0846 119.9912 120.9392 119.0695 120.3197 121.8456 117.8347 120.3228 121.0016 118.6756 120.0483 119.9495 120.0022 120.0436 119.9507 120.0057 120.0051 120.9479 119.047 120.0002 120.9511 119.0487 119.9971 120.0173 119.9856 119.9979 120.0112 119.9908 120.0008 119.9995 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 3 3 2 2 7 7 14 14 5 5 14 14 5 5 7 7 4 4 16 16 4 4 10 10 11 11 12 12 7 7 12 12 7 7 11 11 17 17 18 18 13 13 18 18 13 13 17 17 19 19 20 20 15 15 20 20 15 15 19 19 5 5 29 29 8 8 24 24 8 8 23 23 4 4 31 31 5 5 32 32 8 8 33 33 8 8 34 34 14 14 37 37 13 13 39 39 13 13 40 40 23 23 41 41 24 24 42 42 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 15 15 3 12 12 15 15 5 5 5 5 7 7 7 7 14 14 14 14 10 10 10 10 16 16 16 16 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 11 11 11 11 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 2 6 3 9 15 1 6 1 9 10 16 10 16 6 28 6 28 21 31 21 31 11 29 11 29 22 32 22 32 4 28 4 28 10 30 10 30 1 2 1 2 23 24 23 24 19 33 19 33 20 34 20 34 1 3 1 3 17 35 17 35 18 36 18 36 6 30 6 30 25 39 25 39 26 40 26 40 22 37 22 37 21 38 21 38 9 35 9 35 9 36 9 36 16 38 16 38 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 -0.0067 179.9537 -0.0107 -179.9782 -0.0251 0.0202 -179.9331 0.0228 179.9844 0.0144 180.0 179.9813 -0.0332 -0.0291 179.9838 -179.9952 0.0177 0.0427 -179.9784 -179.9912 -0.0123 0.0048 179.9963 -179.9804 0.0111 0.0052 -179.9834 179.9904 0.0019 0.0243 -179.9886 -179.9857 0.0014 -0.0047 179.9938 -179.9947 0.0038 -179.9959 -0.0431 -0.0059 179.9469 -89.9954 89.9978 90.0042 -90.0026 179.9902 0.0016 -0.0095 -179.9981 -179.9854 0.0053 0.0142 -179.9951 -0.0006 -179.9614 179.9852 0.0244 179.981 -0.0064 -0.0049 -179.9924 -179.9762 0.0078 0.0097 179.9937 -0.0098 179.9916 179.9985 0.0 179.9977 -0.0091 0.0045 179.9977 -179.9887 0.0071 0.0045 -179.9997 -0.0238 179.989 179.997 0.0097 0.014 -179.9942 -179.9972 -0.0055 0.0049 179.9928 179.9936 -0.0184 -0.0144 -179.9987 179.9948 0.0104 -0.0049 -179.9966 179.9824 -0.0094 -0.0091 179.9994 179.9976 0.0061 -0.0091 179.9957 179.9951 -0.0002 0.0045 -179.9964 179.9961 -0.0048 0.0045 -179.9946 179.9998 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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 43 43 43 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= 98518 LenC2= 13688 LenP2D= 42886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.22D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01468 0.01524 0.01642 0.01929 0.01940 0.01964 0.01970 0.01982 0.01983 0.01997 0.02002 0.02046 0.02085 0.02089 0.02092 0.02092 0.02092 0.02097 0.02107 0.02125 0.02131 0.02145 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02163 0.02166 0.02168 0.02178 0.02180 0.02427 0.02523 0.13047 0.15914 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16037 0.21947 0.22000 0.22000 0.22008 0.22269 0.22368 0.22889 0.23388 0.23522 0.23673 0.24270 0.24370 0.24765 0.24912 0.25000 0.25000 0.25000 0.25003 0.25046 0.29741 0.34903 0.35008 0.35033 0.35041 0.35082 0.35097 0.35101 0.35102 0.35110 0.35139 0.35197 0.35261 0.35264 0.35267 0.35268 0.35466 0.38171 0.38212 0.38984 0.40284 0.41285 0.41853 0.42068 0.42194 0.42455 0.42506 0.43130 0.43929 0.44767 0.45594 0.45708 0.45790 0.45911 0.46035 0.46048 0.46389 0.46481 0.46485 0.46488 0.46505 0.46661 0.46746 0.49432 0.50766 0.51819 0.59211 0.60284 RFO step: Lambda=-2.54910427D-06. 1 2 3 0.00178129 0.00000160 0.00000000 0.00000042 0.00000015 0.00000015 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 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 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 2.68262 2.68362 2.70513 2.53668 2.53554 2.74269 2.69776 2.71316 2.71204 2.70711 2.65577 2.71866 2.75239 2.07045 2.83734 2.68348 2.68614 2.75218 2.68442 2.68732 2.63020 2.07156 2.06730 2.68242 2.68242 2.63814 2.07162 2.64093 2.07209 2.66230 2.06994 2.65868 2.06979 2.06822 2.06850 2.70681 2.06977 2.07017 2.67130 2.07105 2.67130 2.07105 2.67220 2.07083 2.67220 2.07083 2.07063 1.79672 1.86922 1.86989 2.08131 2.07717 2.12470 2.07263 2.07716 2.13339 2.09420 2.08312 2.10587 2.10749 2.09546 2.08024 2.10749 2.10649 2.06921 2.11716 2.08159 2.08443 2.11447 2.07462 2.09409 2.09627 2.07923 2.10768 1.94458 2.08696 2.25165 2.10399 2.10403 2.07517 2.10592 2.07482 2.10244 1.94437 2.08976 2.24906 2.10629 2.07645 2.10045 2.11102 2.08098 2.09118 2.11144 2.08145 2.09029 2.09517 2.08795 2.10007 2.09509 2.07676 2.11133 2.09921 2.09734 2.08663 2.10062 2.09650 2.08606 2.10384 2.08353 2.09581 2.10384 2.08354 2.09581 2.09800 2.08968 2.09551 2.09800 2.08968 2.09551 2.08753 2.09783 2.09783 0.00005 3.14155 0.00016 3.14158 0.00032 -0.00023 3.14147 -0.00030 3.14148 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14155 -0.00016 -0.00005 3.14143 -1.57231 1.57250 1.56923 -1.56915 3.14152 -0.00006 -0.00002 3.14158 -3.14152 0.00005 0.00002 3.14159 0.00026 -3.14153 -3.14131 0.00009 -3.14156 0.00002 0.00001 -3.14159 3.14157 -0.00002 -0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.13871 0.00180 -0.00028 3.14022 3.13871 -0.00180 0.00028 -3.14023 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 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0.00004 0.00049 -0.00053 0.00000 0.00049 -0.00049 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00006 0.00014 -0.00008 -0.00007 0.00014 -0.00008 0.00012 -0.00006 -0.00006 -0.00018 0.00016 -0.00050 0.00000 -0.00103 0.00074 0.00036 0.00095 0.00039 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00019 0.00022 -0.00016 0.00026 -0.00005 0.00011 -0.00004 0.00012 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00035 0.00026 -0.00040 0.00021 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00021 0.00020 0.00006 0.00005 -0.00021 -0.00020 -0.00006 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00003 2.68426 2.68463 2.70601 2.53511 2.53401 2.74190 2.69772 2.71340 2.71220 2.70728 2.65565 2.71894 2.75238 2.07047 2.83698 2.68335 2.68619 2.75229 2.68425 2.68745 2.63003 2.07150 2.06729 2.68240 2.68240 2.63792 2.07161 2.64077 2.07207 2.66228 2.06987 2.65851 2.06974 2.06825 2.06854 2.70707 2.06974 2.07014 2.67128 2.07102 2.67128 2.07102 2.67217 2.07082 2.67217 2.07082 2.07061 1.79518 1.86915 1.86977 2.08136 2.07730 2.12452 2.07288 2.07735 2.13296 2.09419 2.08349 2.10551 2.10744 2.09542 2.08033 2.10761 2.10608 2.06949 2.11708 2.08153 2.08458 2.11430 2.07438 2.09451 2.09621 2.07867 2.10831 1.94534 2.08555 2.25229 2.10394 2.10398 2.07525 2.10574 2.07459 2.10286 1.94534 2.08846 2.24939 2.10611 2.07635 2.10073 2.11084 2.08096 2.09139 2.11129 2.08123 2.09067 2.09516 2.08770 2.10033 2.09502 2.07647 2.11170 2.09926 2.09783 2.08610 2.10062 2.09699 2.08557 2.10380 2.08356 2.09582 2.10380 2.08357 2.09582 2.09793 2.08982 2.09543 2.09794 2.08982 2.09543 2.08764 2.09777 2.09777 -0.00012 -3.14147 -0.00035 3.14159 -0.00071 0.00051 -3.14136 0.00066 -3.14132 -0.00001 3.14158 -3.14159 0.00000 0.00002 -3.14157 -3.14158 0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14157 -3.14159 0.00000 0.00001 -3.14158 3.14158 -0.00002 3.14136 0.00006 -0.00020 -3.14150 -1.57236 1.57260 1.56919 -1.56903 3.14153 -0.00005 -0.00002 3.14158 -3.14154 0.00005 0.00001 -3.14158 -0.00008 -3.14127 3.14148 0.00030 -3.14159 0.00000 0.00003 -3.14157 3.14158 0.00000 -0.00004 3.14157 0.00000 -3.14159 3.14159 0.00000 -3.13850 0.00199 -0.00022 3.14027 3.13850 -0.00200 0.00022 -3.14027 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00002 -3.14159 -3.14157 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14102 -3.14049 0.00054 0.00000 -3.14103 3.14049 -0.00054 0.00023 3.14131 -3.14080 0.00029 -0.00023 -3.14131 3.14080 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000620 0.000077 0.007171 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.506510e-06 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 13 13 14 14 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 12 15 3 12 15 5 7 14 10 16 7 11 12 28 13 17 18 15 19 20 11 29 30 23 24 21 31 22 32 19 33 20 34 35 36 22 37 38 25 39 26 40 27 41 27 42 43 1.4196 1.4201 1.4315 1.3424 1.3418 1.4514 1.4276 1.4357 1.4351 1.4325 1.4054 1.4387 1.4565 1.0956 1.5015 1.42 1.4214 1.4564 1.4205 1.4221 1.3918 1.0962 1.094 1.4195 1.4195 1.396 1.0963 1.3975 1.0965 1.4088 1.0954 1.4069 1.0953 1.0945 1.0946 1.4324 1.0953 1.0955 1.4136 1.096 1.4136 1.096 1.4141 1.0958 1.4141 1.0958 1.0957 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 12 3 2 5 5 7 4 4 10 7 7 11 4 4 6 13 13 17 15 15 19 5 5 11 6 6 10 1 1 2 8 8 23 4 4 21 1 1 3 5 5 22 8 8 19 8 8 20 9 9 17 9 9 18 14 14 22 16 16 21 13 13 25 13 13 26 23 23 27 24 24 27 25 25 26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 15 12 15 7 14 14 10 16 16 11 12 12 6 28 28 17 18 18 19 20 20 11 29 29 10 30 30 2 6 6 23 24 24 21 31 31 3 9 9 22 32 32 19 33 33 20 34 34 17 35 35 18 36 36 22 37 37 21 38 38 25 39 39 26 40 40 27 41 41 27 42 42 26 43 43 102.9448 107.0985 107.1368 119.2506 119.0128 121.7366 118.7528 119.0126 122.2345 119.9886 119.354 120.6574 120.7501 120.0609 119.189 120.7503 120.6928 118.5568 121.3044 119.2663 119.4293 121.1502 118.8672 119.9825 120.1077 119.1313 120.7611 111.416 119.5738 129.0102 120.5496 120.5518 118.8983 120.6605 118.8787 120.4608 111.404 119.7344 128.8617 120.6813 118.9717 120.3469 120.9527 119.2312 119.816 120.9769 119.2584 119.7647 120.0442 119.6307 120.3251 120.0401 118.9894 120.9705 120.276 120.1688 119.5552 120.3567 120.1207 119.5225 120.5413 119.3776 120.0811 120.541 119.3779 120.0811 120.2064 119.7298 120.0639 120.2066 119.7297 120.0637 119.6064 120.1968 120.1967 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 3 3 2 2 7 7 14 14 5 5 14 14 5 5 7 7 4 4 16 16 4 4 10 10 11 11 12 12 7 7 12 12 7 7 11 11 17 17 18 18 13 13 18 18 13 13 17 17 19 19 20 20 15 15 20 20 15 15 19 19 5 5 29 29 8 8 24 24 8 8 23 23 4 4 31 31 5 5 32 32 8 8 33 33 8 8 34 34 14 14 37 37 13 13 39 39 13 13 40 40 23 23 41 41 24 24 42 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 15 15 3 12 12 15 15 5 5 5 5 7 7 7 7 14 14 14 14 10 10 10 10 16 16 16 16 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 11 11 11 11 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 2 6 3 9 15 1 6 1 9 10 16 10 16 6 28 6 28 21 31 21 31 11 29 11 29 22 32 22 32 4 28 4 28 10 30 10 30 1 2 1 2 23 24 23 24 19 33 19 33 20 34 20 34 1 3 1 3 17 35 17 35 18 36 18 36 6 30 6 30 25 39 25 39 26 40 26 40 22 37 22 37 21 38 21 38 9 35 9 35 9 36 9 36 16 38 16 38 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 0.0031 -180.0024 0.009 179.9995 0.0184 -0.0131 -180.007 -0.017 -180.0063 -0.0003 179.9998 -180.0003 -0.0002 -0.0001 -179.9998 -180.0001 0.0001 0.0001 180.0001 -179.9999 0.0002 0.0003 -179.9996 180.0002 0.0003 0.0 179.9999 180.0001 0.0 0.0004 180.0002 -179.9999 -0.0001 -0.0004 -180.0002 179.9999 0.0001 179.9976 -0.009 -0.0027 -180.0093 -90.0869 90.0975 89.9102 -89.9054 179.9961 -0.0033 -0.0011 179.9995 -179.996 0.0027 0.0012 -180.0001 0.0152 -179.9962 180.0164 0.005 -179.9984 0.0013 0.0004 -179.9999 179.9985 -0.001 -0.0003 180.0002 0.0 -180.0001 180.0 -0.0002 -179.8347 0.1029 -0.0161 179.9216 179.8347 -0.1031 0.0161 -179.9217 0.0001 180.0001 -179.9999 0.0001 0.0002 -179.9998 -179.9996 0.0003 0.0003 -179.9993 179.9996 0.0 -0.0005 -180.001 -179.9992 0.0003 -0.0003 179.9998 -180.0002 -0.0002 0.0011 179.9692 -179.9361 0.032 -0.0011 -179.9694 179.9362 -0.032 0.0141 179.9863 -179.9539 0.0183 -0.0141 -179.9863 179.9541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.26959999999974 AuxInfo=1/0/N:27,25,26,22,21,23,24,16,14,17,18,10,19,20,11,7,13,5,8,9,4,6,15,12,3,2,1/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:43ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;;s5;s6s10;s1s2s6;s8;s4;s1s3s9;s5;s8;s8;s9s17;s9s18;s14;s16s21;s13;s13;s23;s24;s25s26;s7;s10;s11;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237182 0.000000 2.237163 1.382379 0.000000 4.802609 4.394022 5.701841 0.000000 4.990159 5.191979 6.366025 1.415139 0.000000 2.369966 2.494483 3.568255 2.432784 2.808759 0.000000 3.654200 2.991313 4.313018 1.404340 2.432857 1.395101 0.000000 4.981013 6.355549 5.181228 9.776836 9.808276 7.347404 8.620356 0.000000 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6.276246 5.451404 2.461166 10.151211 3.735835 9.958639 0.000000 4.793416 5.697995 4.391496 9.543509 9.776104 7.126055 8.280188 1.394919 2.423661 8.798412 7.429604 5.822573 2.461183 10.729618 3.735551 11.134618 2.416034 0.000000 2.736322 4.552049 3.717844 7.451561 7.406649 5.045684 6.378540 2.415856 1.399340 6.274332 4.980128 4.060231 3.739616 8.769500 2.457696 8.694165 1.394855 2.789689 0.000000 3.660190 4.320567 2.998901 8.294045 8.636070 5.908795 6.990870 2.415942 1.399176 7.763958 6.372408 4.546349 3.739656 9.432918 2.457220 10.019522 2.789689 1.394893 2.415814 0.000000 7.235124 6.657379 8.013967 2.432749 2.808497 4.865479 3.723745 12.206643 9.564320 4.212875 5.060463 6.157823 13.597363 1.395179 8.250722 2.414070 11.228077 11.968835 9.868400 10.703562 0.000000 7.358915 7.200254 8.491566 2.808545 2.432769 5.060755 4.212815 12.231446 9.728418 3.723952 4.865479 6.470079 13.570971 2.414111 8.517776 1.395197 11.141725 12.152071 9.835117 10.966378 1.391718 0.000000 7.181766 8.581961 7.396533 11.912150 11.854241 9.509040 10.799382 2.461248 5.088404 10.672776 9.437546 8.414910 1.394835 13.206114 6.490197 13.102925 3.315747 3.315811 4.568039 4.568089 14.323317 14.275980 0.000000 7.181527 8.581555 7.396174 11.911092 11.852995 9.508270 10.798491 2.461119 5.088375 10.671544 9.436570 8.414492 1.394824 13.204964 6.490055 13.101569 3.315625 3.315659 4.567997 4.568077 14.322082 14.274660 2.415901 0.000000 8.542568 9.963331 8.764640 13.266633 13.165490 10.867659 12.170996 3.739730 6.451878 11.952317 10.745967 9.790891 2.415980 14.572679 7.864942 14.390683 4.568090 4.568139 5.884847 5.884895 15.673562 15.589455 1.394827 2.789743 0.000000 8.542379 9.963032 8.764398 13.265688 13.164351 10.866993 12.170223 3.739658 6.451889 11.951187 10.745093 9.790557 2.415961 14.571650 7.864862 14.389423 4.567972 4.568099 5.884804 5.884955 15.672436 15.588231 2.789663 1.394884 2.416001 0.000000 9.147275 10.586505 9.374009 13.893994 13.773833 11.486548 12.801445 4.236643 7.035214 12.542686 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10.899691 11.144832 8.801205 13.337862 13.538573 3.585306 3.583440 5.332109 5.335652 15.342448 15.428702 4.341725 0.000000 9.542046 10.883317 9.620472 14.392372 14.394923 11.967019 13.219563 4.711533 7.358878 13.211835 11.970177 10.813101 3.449699 15.679934 8.760609 15.681619 5.504801 5.501525 6.791415 6.787212 16.825939 16.826757 2.176117 3.919716 1.095838 3.439106 2.180145 13.364821 13.373768 11.082630 15.812813 15.819668 5.334282 5.328163 7.522761 7.524455 17.800000 17.801815 2.506347 5.015668 0.000000 9.542453 10.883476 9.620624 14.392905 14.395559 11.967496 13.220015 4.711560 7.359026 13.212501 11.970772 10.813465 3.449696 15.680444 8.760807 15.682313 5.504924 5.501521 6.791587 6.787282 16.826515 16.827420 3.919711 2.176117 3.439105 1.095838 2.180143 13.365184 13.374507 11.083251 15.813247 15.820426 5.334427 5.328080 7.522979 7.524511 17.800557 17.802518 5.015662 2.506347 4.347378 0.000000 10.545730 11.925708 10.627432 15.476635 15.454780 13.019222 14.297601 5.443527 8.293959 14.237966 12.993594 11.853144 3.942076 16.784280 9.750114 16.741870 6.291078 6.287056 7.678435 7.673451 17.932684 17.912731 3.444745 3.444748 2.181479 2.181478 1.095728 14.450271 14.368483 12.072036 16.925025 16.854399 6.029075 6.021507 8.415470 8.416627 18.919455 18.886736 4.350099 4.350101 2.514166 2.514162 0.000000 0.8523154 0.0517949 0.0496990 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= 276 276 276 276 276 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 98518 LenC2= 13419 LenP2D= 41834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.64D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 273 273 273 273 273 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1107.03019408294 -1107.10886267175 -0.078668588808 -1107.28118784446 -0.172325172711 -1106.59077476104 0.690413083418 -1107.29119104279 -0.700416281750 -1107.36633226001 -0.075141217219 -1107.36748175960 -0.001149499587 -1107.36775496839 -0.000273208792 -1107.36779723909 -0.000042270699 -1107.36780402220 -0.000006783107 -1107.36770468657 0.000099335628 -1107.36770497056 -0.000000283992 -1107.36770492323 0.000000047334 -1107.36770520008 -0.000000276854 -1107.36770521338 -0.000000013295 -1107.36770521429 -0.000000000914 -1107.36770521441 -0.000000000122 -1107.36770521442 -0.000000000005 -1107.36770521 18 1.103861210321e+03 -6.614615226321e+03 2.383639091784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896769. IVT= 296476 IEndB= 296476 NGot= 4160749568 MDV= 3113761712 LenX= 3113761712 LenY= 3113670067 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53302796e-01 1.51701702e+00 -5.60149069e-04 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 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004868693 0.022472396 -0.000043203 -0.026260045 -0.027568921 0.000059423 0.022704489 -0.030872073 -0.000027589 0.003717120 -0.011624931 0.000082099 -0.002341629 0.013953055 -0.000034790 -0.004634884 -0.029991957 -0.000002562 0.007059103 -0.010907602 -0.000031716 -0.003702745 -0.000816625 -0.000007501 0.000097807 -0.005928344 -0.000003716 0.023249416 0.003683599 -0.000017246 -0.006799631 0.040155386 -0.000012347 -0.061516493 0.026371021 0.000001846 0.007022578 0.002217572 0.000010924 -0.022246338 -0.008935022 -0.000034895 0.054180952 0.003579984 0.000033410 -0.019777913 0.009999317 -0.000008951 -0.009278243 0.007346854 -0.000033544 -0.004649736 -0.012619408 -0.000011959 -0.000722232 0.016071427 0.000002595 0.006815494 -0.014215023 0.000037239 0.000195104 -0.026572019 0.000035976 0.001944182 0.026063869 -0.000005998 0.002539676 0.000758295 -0.013133153 0.002597069 0.000822337 0.013122730 0.005739097 0.001742545 -0.009266821 0.005694614 0.001725632 0.009203214 0.013241479 0.004029147 0.000058656 0.001932249 -0.004246395 0.000000140 -0.001817052 0.005230093 0.000001497 0.005727272 -0.001793105 -0.000002292 0.002325688 -0.005617180 0.000003213 0.002720441 0.005433733 0.000003498 0.003535281 0.004189486 0.000003160 0.005210498 -0.001570702 0.000003867 -0.006305795 0.000050192 -0.000008771 -0.005378088 -0.003820717 -0.000003607 -0.005302010 -0.003336009 0.000000287 -0.005203788 0.003788189 -0.000002848 -0.004962601 -0.001530122 -0.003440978 -0.004961177 -0.001524536 0.003434808 0.003108307 0.000914167 -0.005764991 0.003132397 0.000937444 0.005796678 0.006501393 0.001954951 0.000004216 0.061516493 0.012232938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.39721745262 -1107.39722604944 -0.000008596818 -1107.39722127357 0.000004775866 -1107.39722767353 -0.000006399959 -1107.39722790826 -0.000000234734 -1107.39722792489 -0.000000016629 -1107.39722792580 -0.000000000910 -1107.39722792611 -0.000000000313 -1107.39722792609 0.000000000020 -1107.39722793 9 1.101819671955e+03 -6.518923094139e+03 2.337128742417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896769. IVT= 296476 IEndB= 296476 NGot= 4160749568 MDV= 3113761712 LenX= 3113761712 LenY= 3113670067 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= 45753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.853750 -14.036321 -14.035921 -10.005424 -10.005239 -9.942248 -9.941902 -9.931053 -9.929989 -9.929536 -9.924265 -9.923831 -9.922297 -9.921778 -9.920674 -9.920027 -9.919568 -9.919075 -9.918391 -9.917812 -9.917533 -9.917216 -9.913152 -9.913100 -9.912614 -9.912588 -9.912441 -1.064682 -0.906055 -0.815477 -0.805284 -0.789756 -0.776248 -0.755181 -0.720531 -0.712366 -0.692889 -0.688892 -0.680087 -0.672264 -0.663632 -0.615461 -0.601646 -0.573151 -0.566535 -0.555027 -0.551011 -0.546302 -0.538594 -0.525534 -0.489707 -0.480708 -0.472320 -0.469716 -0.453192 -0.439517 -0.429827 -0.421983 -0.418160 -0.410979 -0.409648 -0.405045 -0.394794 -0.386478 -0.384488 -0.383885 -0.379665 -0.378730 -0.374952 -0.364236 -0.345993 -0.345549 -0.341229 -0.330352 -0.316384 -0.314859 -0.313122 -0.307595 -0.304743 -0.303373 -0.302665 -0.280703 -0.268369 -0.266388 -0.242155 -0.240510 -0.231899 -0.230069 -0.229183 -0.218844 -0.201474 -0.102289 -0.082365 -0.064861 -0.056226 -0.044260 -0.037960 -0.027617 -0.010628 0.004342 0.057238 0.058876 0.065697 0.088174 0.089699 0.093598 0.096980 0.097539 0.102736 0.111081 0.121374 0.124332 0.124511 0.130021 0.131198 0.136167 0.144009 0.147726 0.148778 0.154919 0.157358 0.170304 0.172356 0.176171 0.188160 0.191921 0.198300 0.201971 0.205812 0.206917 0.209251 0.221126 0.221910 0.233227 0.241384 0.244187 0.249411 0.249672 0.256595 0.261285 0.265732 0.267779 0.275442 0.276487 0.287398 0.294179 0.296548 0.298414 0.301859 0.304341 0.315275 0.318297 0.319410 0.333605 0.333621 0.339137 0.342049 0.346712 0.347902 0.351056 0.351492 0.353423 0.355306 0.358480 0.360983 0.361773 0.365290 0.374304 0.378317 0.380036 0.384818 0.385791 0.392270 0.393298 0.393542 0.397174 0.397689 0.406181 0.410133 0.413081 0.417368 0.420154 0.422972 0.431120 0.438697 0.445691 0.452949 0.456395 0.457013 0.458094 0.463986 0.477505 0.483024 0.491005 0.496323 0.504467 0.517412 0.523213 0.540211 0.547683 0.551134 0.556825 0.564039 0.568396 0.575319 0.582485 0.596159 0.608612 0.612369 0.615358 0.620376 0.625523 0.641592 0.649626 0.657613 0.661681 0.663448 0.669829 0.674540 0.691921 0.701509 0.725365 0.731982 0.751686 0.762089 0.765142 0.768965 0.793039 0.810666 0.816890 0.837853 0.852242 0.883029 0.901734 0.906999 0.911164 0.917912 0.933709 0.950750 0.953388 0.959437 0.970128 0.987382 0.994350 1.005320 1.016840 1.026285 1.037314 1.045527 1.049010 1.066999 1.101492 1.103389 1.125357 1.139084 1.151309 1.154350 1.184994 1.202227 1.211176 1.221865 1.232621 1.248863 1.270346 1.297870 1.304040 1.314560 1.385855 1.395055 1.429199 1.457595 1.471564 1.496299 1.540245 1.759142 22.244948 22.319285 22.405958 22.448320 22.493449 22.508830 22.545175 22.555906 22.558085 22.561902 22.569891 22.621545 22.635148 22.661032 22.665723 22.674213 22.680379 22.687520 22.707220 22.746876 22.753530 22.771656 22.779607 22.784193 31.475117 31.542216 41.504317 29.114757 22.046656 22.046538 15.952301 15.952544 15.953378 15.953580 15.954455 15.953923 15.953165 15.954217 15.954275 15.954099 15.952962 15.954151 15.954175 15.954537 15.955726 15.954467 15.955176 15.954618 15.954899 15.956529 15.954809 15.955268 15.955254 15.956363 2.295785 2.369076 1.606481 1.520958 1.637469 1.565340 1.645292 1.619968 1.649805 1.650215 1.657892 1.608164 1.667409 1.708974 1.757850 1.679196 1.544834 1.551347 1.554390 1.451642 1.481318 1.745904 1.537034 1.332705 1.370739 1.182239 1.309083 1.340359 1.442941 1.447425 1.509388 1.468968 1.300119 1.337885 1.316334 1.463556 1.217654 1.472087 1.443115 1.708121 1.185585 1.379976 0.940877 1.472010 1.035701 1.392150 1.044333 1.134683 1.489911 1.359693 1.365366 1.935784 1.503523 1.436677 1.188672 1.985480 1.146130 1.131597 1.254623 1.139447 2.020764 1.410448 1.306693 1.367830 1.672819 1.568595 1.580179 1.328139 1.454298 1.455556 1.514151 1.677463 1.901561 1.812946 2.325705 2.530119 1.293662 1.673085 1.127325 1.801175 1.191237 1.277270 1.170268 1.691991 1.130513 1.141340 1.202555 1.143836 1.119993 1.378654 1.453746 1.295419 1.615003 1.556469 1.399689 1.496801 1.519128 1.429725 1.381633 1.682698 1.284949 1.091055 0.830515 1.418898 1.221284 1.517106 1.144394 1.243103 1.463704 1.482349 1.173065 1.645451 1.256540 1.502573 1.315595 1.637905 1.311761 1.294409 1.427033 1.362326 1.812380 1.337606 1.971420 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1.44977018e+00 -9.21932852e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2339 3.6849 -0.0023 3.6924 -108.4839 -155.0704 -156.4746 -3.9569 0.0040 0.0001 31.5257 -15.0608 -16.4649 -3.9569 0.0040 0.0001 -77.9393 22.6640 -0.0815 -45.0672 38.6937 -0.0530 59.8013 -6.0201 -0.0569 0.0467 -21588.4150 -1523.5287 -397.7797 313.7738 -0.2018 -172.2620 0.3328 -0.3233 0.3988 -4414.3393 -4436.8532 -351.0597 -0.0985 0.0766 63.9468 0 -1107.3972279 8.774E-9 1.828E-4 23.4386076,-11.1973347,-12.2412728,-2.9418642,0.0029892,0.0000688 C01 [X(C24H16N2O1)] 0.0920156 1.4497702 -0.0009219 @ 0.000258611 0.000827365 0.000006636 -0.000308535 0.000619014 -0.000032572 0.000447959 0.000451803 0.000035318 0.000002015 0.000246125 0.000000626 0.000016903 -0.000310637 0.000000079 -0.000002796 0.000052503 0.000002147 0.000046907 0.000014131 -0.000000729 0.000030028 0.000079971 -0.000000205 0.000028159 0.000172354 -0.000003194 0.000025454 0.000083226 -0.000000301 0.000006293 0.000026698 -0.000001024 -0.000026012 -0.001165285 0.000016836 -0.000071054 -0.000039522 0.000000789 -0.000057785 -0.000056986 0.000000229 -0.000413347 -0.000933793 -0.000025619 -0.000028231 0.000068844 0.000000012 0.000052167 0.000020910 -0.000000212 0.000011322 -0.000064143 -0.000000535 -0.000044014 -0.000068175 0.000000279 0.000026725 0.000015832 0.000002049 0.000048238 -0.000085726 0.000000084 0.000014636 0.000084278 -0.000000138 -0.000028609 -0.000005137 0.000012438 -0.000028641 -0.000005895 -0.000012960 0.000008552 0.000002465 -0.000033392 0.000008807 0.000002645 0.000033623 -0.000011353 0.000001194 -0.000000162 -0.000009612 -0.000013787 -0.000000408 -0.000007575 -0.000016924 0.000000060 0.000016249 -0.000013183 0.000000062 0.000009280 -0.000001324 -0.000000121 -0.000000659 -0.000004548 -0.000000040 -0.000008737 -0.000010930 0.000000010 0.000004169 0.000016947 -0.000000032 -0.000014895 0.000010152 0.000000062 -0.000013799 -0.000016148 0.000000283 -0.000017175 0.000024616 -0.000000070 -0.000015784 -0.000031034 0.000000090 0.000009320 0.000005318 -0.000004920 0.000009383 0.000005357 0.000004919 0.000010981 0.000004488 0.000003472 0.000010909 0.000004448 -0.000003505 0.000005545 0.000002490 0.000000037 332.26959999999974 AuxInfo=1/0/N:27,25,26,22,21,23,24,16,14,17,18,10,19,20,11,7,13,5,8,9,4,6,15,12,3,2,1/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:43ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;;s5;s6s10;s1s2s6;s8;s4;s1s3s9;s5;s8;s8;s9s17;s9s18;s14;s16s21;s13;s13;s23;s24;s25s26;s7;s10;s11;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000070674 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C24H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 0 1 AuxInfo=1/0/N:27,25,26,22,21,23,24,16,14,17,18,10,19,20,11,7,13,5,8,9,4,6,15,12,3,2,1/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:43ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;;s5;s6s10;s1s2s6;s8;s4;s1s3s9;s5;s8;s8;s9s17;s9s18;s14;s16s21;s13;s13;s23;s24;s25s26;s7;s10;s11;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11268.inp" -scrdir="/scratch/" chk=000070674-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 000070674 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 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 0 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 (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| 0.001165 0.000183 0.007099 0.002669 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.120046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1972.5774315107 302 712 302 91 91 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 43 43 43 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 0 332.26959999999974 AuxInfo=1/0/N:27,25,26,22,21,23,24,16,14,17,18,10,19,20,11,7,13,5,8,9,4,6,15,12,3,2,1/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:43ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;;s5;s6s10;s1s2s6;s8;s4;s1s3s9;s5;s8;s8;s9s17;s9s18;s14;s16s21;s13;s13;s23;s24;s25s26;s7;s10;s11;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282263 0.000000 2.282051 1.431491 0.000000 4.947948 4.422852 5.794478 0.000000 5.165497 5.259604 6.504523 1.451369 0.000000 2.485465 2.526787 3.665031 2.462664 2.855934 0.000000 3.761582 2.995901 4.377422 1.427591 2.483815 1.405374 0.000000 5.172607 6.494662 5.243315 10.120163 10.245981 7.658003 8.889829 0.000000 2.487848 3.664432 2.524589 7.368546 7.653344 4.925745 6.085115 2.850438 0.000000 4.282492 4.973646 6.010181 2.483956 1.435149 2.452721 2.839314 9.154085 6.724869 0.000000 2.890705 3.796404 4.699655 2.854437 2.462401 1.438655 2.462916 7.822118 5.338794 1.391840 0.000000 1.419584 1.342352 2.231818 3.788175 4.312427 1.456500 2.470484 6.429457 3.614757 3.785285 2.515557 0.000000 6.642708 7.991182 6.719278 11.588971 11.660428 9.126501 10.377341 1.501454 4.351892 10.519386 9.216352 7.922459 0.000000 6.238859 5.344861 6.769943 1.435743 2.487796 3.783819 2.501135 11.387294 8.586195 3.791262 4.289907 4.971467 12.871606 0.000000 1.420111 2.231894 1.341752 6.008392 6.428781 3.614031 4.681069 4.306674 1.456389 5.657073 4.271082 2.221515 5.808103 7.176943 0.000000 6.572156 6.663450 7.930581 2.485041 1.432541 4.288185 3.785290 11.602624 9.058096 2.510979 3.780979 5.744605 12.994447 2.842500 7.855182 0.000000 4.307604 6.019022 4.971762 9.199098 9.173640 6.751416 8.067795 1.420036 2.450853 7.997125 6.716993 5.677783 2.539914 10.531502 3.792129 10.484931 0.000000 4.938043 5.778248 4.405490 9.777990 10.103385 7.355393 8.454677 1.421441 2.450474 9.159925 7.779120 5.995155 2.540400 10.947119 3.774722 11.508429 2.442704 0.000000 2.898886 4.695909 3.784209 7.799986 7.823261 5.347424 6.659009 2.461550 1.420533 6.698384 5.380954 4.275775 3.837244 9.125028 2.507761 9.160968 1.408829 2.824419 0.000000 3.778293 4.383758 2.999863 8.480120 8.902015 6.097603 7.127061 2.461403 1.422068 8.058719 6.667047 4.693065 3.836198 9.605997 2.483612 10.323752 2.824685 1.406912 2.454655 0.000000 7.408537 6.700601 8.116589 2.460596 2.852395 4.923242 3.772811 12.580616 9.820246 4.287156 5.127908 6.221183 14.049284 1.396042 8.441826 2.455220 11.649986 12.216243 10.254519 10.898539 0.000000 7.552241 7.271523 8.629902 2.850357 2.459336 5.127127 4.277768 12.679363 10.031549 3.782988 4.921704 6.547975 14.106158 2.452952 8.740742 1.397521 11.628776 12.473485 10.270609 11.224336 1.432380 0.000000 7.454751 8.796106 7.531705 12.358400 12.408188 9.911584 11.160728 2.536901 5.218547 11.254976 9.973139 8.727044 1.419477 13.641213 6.642977 13.726520 3.418317 3.417225 4.689447 4.687229 14.808124 14.847808 0.000000 7.455043 8.796215 7.531812 12.358748 12.408602 9.911907 11.161027 2.536930 5.218663 11.255415 9.973540 8.727297 1.419477 13.641541 6.643122 13.726965 3.418429 3.417220 4.689587 4.687284 14.808491 14.848229 2.444845 0.000000 8.837127 10.194950 8.916386 13.745045 13.759394 11.296781 12.558418 3.836439 6.601082 12.575826 11.314192 10.124229 2.460173 15.038483 8.036589 15.061239 4.693460 4.690683 6.026408 6.022680 16.195109 16.205785 1.413589 2.823889 0.000000 8.837373 10.195043 8.916476 13.745357 13.759767 11.297063 12.558683 3.836456 6.601173 12.576218 11.314545 10.124446 2.460169 15.038780 8.036708 15.061644 4.693540 4.690677 6.026515 6.022722 16.195443 16.206171 2.823883 1.413589 2.444367 0.000000 9.457588 10.831537 9.538350 14.393037 14.392108 11.933940 13.206619 4.347800 7.198234 13.191295 11.932947 10.759736 2.846350 15.695231 8.654400 15.690633 5.220222 5.216862 6.598791 6.594493 16.850506 16.848377 2.451365 2.451369 1.414068 1.414069 0.000000 4.085688 2.663872 4.094197 2.192129 3.480915 2.162720 1.095634 9.007703 6.158700 3.934811 3.452595 2.672081 10.508734 2.745228 4.705325 4.673007 8.337628 8.405736 6.941493 7.025679 4.134795 4.929514 11.296349 11.296589 12.702341 12.702554 13.354659 0.000000 4.928657 5.928841 6.856143 3.474602 2.186419 3.449157 3.935536 9.486842 7.261880 1.096224 2.159604 4.672419 10.778374 4.669976 6.343300 2.740072 8.238473 9.646761 7.029989 8.646238 4.926919 4.131030 11.483196 11.483680 12.755446 12.755881 13.350615 5.031033 0.000000 2.525070 4.071876 4.667124 3.948221 3.457985 2.190624 3.445226 7.032526 4.767823 2.165990 1.093969 2.730128 8.371023 5.383795 3.941099 4.673734 5.840918 7.147956 4.571016 6.162221 6.199119 5.901544 9.115362 9.115786 10.425219 10.425589 11.026510 4.343004 2.499201 0.000000 6.445871 5.171182 6.597106 2.187104 3.477546 4.127700 2.727991 11.488960 8.646782 4.667441 4.927290 5.079555 12.987573 1.096254 7.200148 3.938750 10.748580 10.918634 9.341557 9.539742 2.168501 3.451221 13.762317 13.762596 15.169074 15.169326 15.830345 2.514064 5.623475 6.001937 0.000000 7.011643 7.404847 8.590625 3.475961 2.185451 4.927510 4.665095 11.868292 9.464947 2.741007 4.127062 6.365416 13.206364 3.939002 8.364218 1.096502 10.671527 11.900914 9.407514 10.789935 3.452545 2.168827 13.915643 13.916127 15.212926 15.213368 15.826202 5.627979 2.512385 4.838475 5.035251 0.000000 4.952926 6.866135 5.926554 9.690062 9.508265 7.291775 8.658450 2.176121 3.442831 8.240878 7.050571 6.365492 2.743101 11.067541 4.676916 10.751295 1.095367 3.435053 2.172377 3.920049 12.109983 11.965541 3.459948 3.460075 4.557666 4.557761 5.021762 9.036944 8.339432 6.078621 11.375020 10.828392 0.000000 5.906426 6.488316 5.068658 10.649554 11.056477 8.264723 9.291098 2.177613 3.442320 10.166226 8.778477 6.862995 2.743755 11.762189 4.651831 12.473101 3.434932 1.095285 3.919702 2.170033 13.063681 13.391849 3.457898 3.457825 4.552463 4.552406 5.015437 9.148371 10.690640 8.191930 11.659218 12.905443 4.339222 0.000000 2.545922 4.681223 4.075585 7.184070 7.043836 4.792549 6.170371 3.452858 2.180151 5.831239 4.581446 3.962294 4.715592 8.563177 2.734104 8.328834 2.177075 3.918868 1.094454 3.445756 9.607526 9.503087 5.504483 5.504651 6.795992 6.796126 7.361832 6.612008 6.064429 3.669372 8.894494 8.495086 2.506067 5.014153 0.000000 4.097495 4.097177 2.667195 8.426788 9.019581 6.166281 7.023103 3.457378 2.174682 8.328661 6.947940 4.712752 4.721108 9.436433 2.682876 10.452049 3.919207 2.182322 3.441228 1.094604 10.777863 11.240110 5.508629 5.508671 6.798548 6.798581 7.363862 6.754928 9.025245 6.601076 9.247003 11.016430 5.014574 2.513963 4.342640 0.000000 8.376510 7.483810 8.913545 3.454844 3.947574 5.900866 4.662359 13.537921 10.746479 5.382414 6.199104 7.132530 15.017367 2.164578 9.341056 3.440416 12.649760 13.111691 11.247694 11.769254 1.095273 2.190671 15.777352 15.777704 17.171941 17.172263 17.833057 4.842281 6.004333 7.277285 2.502217 4.348891 13.142206 13.923287 10.636685 11.580604 0.000000 8.599078 8.366930 9.723008 3.945769 3.453040 6.198321 5.373232 13.699006 11.083956 4.673031 5.899046 7.628782 15.111049 3.438306 9.811854 2.165573 12.615931 13.530284 11.273857 12.295047 2.190493 1.095488 15.843090 15.843533 17.190058 17.190465 17.829990 6.007210 4.838432 6.829968 4.348125 2.501254 12.908506 14.460250 10.471266 12.327721 2.512455 0.000000 7.149897 8.446591 7.222976 11.956845 12.021963 9.545897 10.769359 2.741197 5.018008 10.897145 9.626702 8.380037 2.177694 13.221627 6.362132 13.333877 3.459051 3.458231 4.552307 4.550452 14.383093 14.435223 1.095954 3.437434 2.179994 3.919837 3.444246 10.899245 11.143944 8.800423 13.337347 13.537687 3.585087 3.583562 5.331800 5.335572 15.341802 15.427892 0.000000 7.150442 8.446798 7.223180 11.957488 12.022725 9.546495 10.769914 2.741249 5.018228 10.897953 9.627443 8.380509 2.177697 13.222232 6.362407 13.334694 3.459251 3.458227 4.552567 4.550558 14.383768 14.435997 3.437436 1.095954 3.919843 2.179994 3.444249 10.899691 11.144832 8.801206 13.337863 13.538573 3.585307 3.583441 5.332110 5.335654 15.342448 15.428703 4.341725 0.000000 9.542045 10.883317 9.620472 14.392371 14.394923 11.967019 13.219563 4.711533 7.358878 13.211834 11.970177 10.813100 3.449699 15.679933 8.760609 15.681620 5.504801 5.501525 6.791415 6.787213 16.825939 16.826757 2.176117 3.919716 1.095838 3.439107 2.180146 13.364820 13.373768 11.082630 15.812812 15.819667 5.334282 5.328164 7.522762 7.524455 17.800000 17.801815 2.506347 5.015668 0.000000 9.542453 10.883477 9.620624 14.392905 14.395560 11.967496 13.220015 4.711560 7.359026 13.212501 11.970773 10.813465 3.449697 15.680444 8.760807 15.682314 5.504924 5.501521 6.791587 6.787282 16.826515 16.827421 3.919710 2.176117 3.439105 1.095838 2.180142 13.365184 13.374508 11.083251 15.813247 15.820426 5.334428 5.328080 7.522980 7.524512 17.800557 17.802518 5.015662 2.506347 4.347378 0.000000 10.545729 11.925707 10.627431 15.476634 15.454780 13.019222 14.297600 5.443527 8.293959 14.237966 12.993594 11.853144 3.942076 16.784279 9.750114 16.741870 6.291078 6.287055 7.678435 7.673451 17.932683 17.912731 3.444745 3.444747 2.181479 2.181479 1.095727 14.450271 14.368482 12.072036 16.925025 16.854399 6.029075 6.021507 8.415470 8.416627 18.919454 18.886736 4.350099 4.350100 2.514166 2.514161 0.000000 C24H16N2O 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 0 332.26959999999974 AuxInfo=1/0/N:27,25,26,22,21,23,24,16,14,17,18,10,19,20,11,7,13,5,8,9,4,6,15,12,3,2,1/E:(2,3)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:43ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;;;s5;s6s10;s1s2s6;s8;s4;s1s3s9;s5;s8;s8;s9s17;s9s18;s14;s16s21;s13;s13;s23;s24;s25s26;s7;s10;s11;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8523154 0.0517949 0.0496990 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= 98518 LenC2= 13419 LenP2D= 41834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.64D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 273 273 273 273 273 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1107.09175481257 -1107.14781662047 -0.056061807904 -1107.30871001831 -0.160893397842 -1106.71605798785 0.592652030466 -1107.33735683676 -0.621298848918 -1107.39490812435 -0.057551287583 -1107.39708458441 -0.002176460063 -1107.39730345470 -0.000218870293 -1107.39733312719 -0.000029672485 -1107.39733763005 -0.000004502861 -1107.39721909189 0.000118538153 -1107.39722891450 -0.000009822606 -1107.39722683316 0.000002081342 -1107.39722919951 -0.000002366351 -1107.39722925878 -0.000000059267 -1107.39722925953 -0.000000000757 -1107.39722925969 -0.000000000159 -1107.39722925968 0.000000000016 -1107.39722926 18 1.101819666514e+03 -6.518923053901e+03 2.337128726616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 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= 580000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.62D+03 2.78D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.57D+02 3.21D+00. 129 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.21D+00 9.46D-02. 129 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 8.27D-04 2.23D-03. 111 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.89D-07 5.27D-05. 27 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.15D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 4.40D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 657 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 613.104 -1.931 233.841 -0.006 0.002 145.682 993.559 -17.365 540.927 -0.020 0.010 267.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4921S Fri Jun 9 02:51:03 2017 -18.85375 -14.03632 -14.03592 -10.00542 -10.00524 -9.94225 -9.94190 -9.93105 -9.92999 -9.92954 -9.92427 -9.92383 -9.92230 -9.92178 -9.92067 -9.92003 -9.91957 -9.91907 -9.91839 -9.91781 -9.91753 -9.91722 -9.91315 -9.91310 -9.91261 -9.91259 -9.91244 -1.06468 -0.90605 -0.81548 -0.80528 -0.78976 -0.77625 -0.75518 -0.72053 -0.71237 -0.69289 -0.68889 -0.68009 -0.67226 -0.66363 -0.61546 -0.60165 -0.57315 -0.56654 -0.55503 -0.55101 -0.54630 -0.53859 -0.52553 -0.48971 -0.48071 -0.47232 -0.46972 -0.45319 -0.43952 -0.42983 -0.42198 -0.41816 -0.41098 -0.40965 -0.40504 -0.39479 -0.38648 -0.38449 -0.38388 -0.37967 -0.37873 -0.37495 -0.36424 -0.34599 -0.34555 -0.34123 -0.33035 -0.31638 -0.31486 -0.31312 -0.30759 -0.30474 -0.30337 -0.30267 -0.28070 -0.26837 -0.26639 -0.24216 -0.24051 -0.23190 -0.23007 -0.22918 -0.21884 -0.20147 -0.10229 -0.08237 -0.06486 -0.05623 -0.04426 -0.03796 -0.02762 -0.01063 0.00434 0.05724 0.05888 0.06570 0.08817 0.08970 0.09360 0.09698 0.09754 0.10274 0.11108 0.12137 0.12433 0.12451 0.13002 0.13120 0.13617 0.14401 0.14773 0.14878 0.15492 0.15736 0.17030 0.17236 0.17617 0.18816 0.19192 0.19830 0.20197 0.20581 0.20692 0.20925 0.22113 0.22191 0.23323 0.24138 0.24419 0.24941 0.24967 0.25660 0.26129 0.26573 0.26778 0.27544 0.27649 0.28740 0.29418 0.29655 0.29841 0.30186 0.30434 0.31527 0.31830 0.31941 0.33360 0.33362 0.33914 0.34205 0.34671 0.34790 0.35106 0.35149 0.35342 0.35531 0.35848 0.36098 0.36177 0.36529 0.37430 0.37832 0.38004 0.38482 0.38579 0.39227 0.39330 0.39354 0.39717 0.39769 0.40618 0.41013 0.41308 0.41737 0.42015 0.42297 0.43112 0.43870 0.44569 0.45295 0.45640 0.45701 0.45809 0.46399 0.47750 0.48302 0.49101 0.49632 0.50447 0.51741 0.52321 0.54021 0.54768 0.55113 0.55683 0.56404 0.56840 0.57532 0.58249 0.59616 0.60861 0.61237 0.61536 0.62038 0.62552 0.64159 0.64963 0.65761 0.66168 0.66345 0.66983 0.67454 0.69192 0.70151 0.72537 0.73198 0.75169 0.76209 0.76514 0.76896 0.79304 0.81067 0.81689 0.83785 0.85224 0.88303 0.90173 0.90700 0.91116 0.91791 0.93371 0.95075 0.95339 0.95944 0.97013 0.98738 0.99435 1.00532 1.01684 1.02628 1.03731 1.04553 1.04901 1.06700 1.10149 1.10339 1.12536 1.13908 1.15131 1.15435 1.18499 1.20223 1.21118 1.22186 1.23262 1.24886 1.27035 1.29787 1.30404 1.31456 1.38585 1.39505 1.42920 1.45759 1.47156 1.49630 1.54025 1.75914 22.24495 22.31928 22.40596 22.44832 22.49345 22.50883 22.54518 22.55591 22.55809 22.56190 22.56989 22.62155 22.63515 22.66103 22.66572 22.67421 22.68038 22.68752 22.70722 22.74688 22.75353 22.77166 22.77961 22.78419 31.47512 31.54222 41.50432 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 O 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 C H H H H H H H H H H H H H H H H -0.267902 -0.125609 -0.128100 0.376225 0.383512 0.328067 -0.550260 0.262736 0.311525 -0.408647 -0.389999 0.091915 0.266664 -0.412267 0.100445 -0.408600 -0.367359 -0.370121 -0.362795 -0.350908 -0.240886 -0.236366 -0.382859 -0.382869 -0.218520 -0.218516 -0.238403 0.281081 0.240343 0.256340 0.246505 0.241320 0.250501 0.252145 0.254699 0.274312 0.232507 0.231258 0.245509 0.245510 0.228661 0.228661 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 27 O 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 C -0.267902 -0.125609 -0.128100 0.376225 0.383512 0.328067 -0.269179 0.262736 0.311525 -0.168304 -0.133658 0.091915 0.266664 -0.165761 0.100445 -0.167280 -0.116858 -0.117976 -0.108096 -0.076595 -0.008379 -0.005108 -0.137350 -0.137359 0.010141 0.010144 -0.007858 0.00000 8.90734036e-02 -1.44994751e+00 -1.68758637e-05 6.13103891e+02 -1.93119229e+00 2.33841491e+02 -5.96645160e-03 1.58189221e-03 1.45682348e+02 -60.6477 -3.3980 -0.0011 -0.0007 0.0010 3.7153 6.2538 17.3636 29.3286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.6251 17.1165 29.3259 31.1598 43.7076 73.4969 77.0873 111.8165 127.9343 165.6177 170.2958 184.4162 244.7887 266.8507 293.0426 317.3058 324.5783 394.7212 396.3824 400.2817 412.8106 422.9924 433.0164 479.7647 508.1164 512.8735 516.5631 540.4459 549.4817 589.5474 615.0807 630.7526 634.7534 640.0453 650.5275 667.9937 701.9856 705.7932 749.0010 751.6731 757.1664 763.4593 769.0372 790.4786 831.5404 837.3356 850.5066 853.5144 859.6408 883.3544 884.8018 897.7676 919.9845 931.9108 939.6243 956.0784 969.4052 973.9423 974.8885 986.7021 986.9516 989.0611 989.5591 995.5325 996.1380 996.5555 1020.3131 1023.4798 1040.8370 1065.4926 1077.6051 1115.0392 1131.3609 1159.9353 1172.5443 1174.5220 1183.2592 1187.0439 1194.0700 1228.6858 1246.4923 1265.6119 1277.3569 1287.5386 1304.5069 1309.0919 1354.4833 1360.1697 1368.1094 1409.6064 1410.8209 1422.8745 1427.6249 1435.3183 1440.5506 1449.9095 1482.3722 1497.1354 1532.2709 1541.2890 1564.8944 1577.1987 1582.9683 1608.8909 1610.8253 1624.3797 1638.6498 3123.4829 3123.8851 3129.4507 3130.2010 3132.0622 3140.7240 3141.4965 3142.5472 3145.8225 3147.3645 3150.4269 3163.5366 3164.6285 3165.4861 3168.0060 3168.5384 3.7862 5.2413 6.3031 3.9099 6.1222 5.5185 6.7762 7.2405 6.0260 6.6206 6.4118 3.6657 6.0844 6.5771 5.2121 5.1791 5.5963 3.6178 2.9825 2.8816 4.7190 5.3348 7.3197 2.5182 6.9032 6.2240 3.8893 3.4793 2.9967 7.1900 6.1461 6.6953 6.8561 4.3466 6.8824 5.6399 4.2586 1.7044 6.2502 3.7910 4.8676 1.4048 1.9459 2.6686 6.5132 1.3423 1.3394 1.3346 1.3671 1.5651 13.5416 13.1727 1.4055 5.6579 1.5313 9.6894 1.4177 1.3828 1.3574 1.3832 6.2140 1.3673 6.5510 1.3111 6.9827 1.3605 2.6335 2.3252 1.9709 3.0299 1.6048 1.4252 1.7027 1.4000 1.0531 1.0876 2.0848 1.1154 1.2239 2.2747 1.8061 3.1033 1.7676 2.7736 1.3301 1.3756 3.4945 2.2242 6.6735 5.1434 3.8604 2.6621 2.2032 4.4435 3.1943 2.7672 2.7988 3.9284 4.9095 5.4709 7.3762 7.3184 5.9818 5.7195 6.1694 6.4168 6.7365 1.0862 1.0845 1.0877 1.0889 1.0888 1.0886 1.0919 1.0895 1.0949 1.0928 1.0969 1.0960 1.1005 1.1018 1.0975 1.0959 0.0082 0.0009 0.0032 0.0022 0.0069 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