Gaussian 09 GINC-KIMIK2023 CBGUSER 000241983 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2428999999998 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,15,16,18,19,9,17,20,8,10,12,13,14,11,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.2/rA:42ON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s2;s3s4s10;s3s6s8;s5s7s10;s4s5;s9;s9;s14;s15;s16;s1s18s19;s17;s17;s21;s22;s23s24;s1;s15;s16;s18;s19;s21;s22;s6;s6;s7;s7;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22935.inp" -scrdir="/scratch/" chk=000241983.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241983 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 16 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 26 20 26 8 10 11 12 11 14 13 14 12 33 34 13 35 36 9 12 15 16 11 13 17 18 27 19 28 21 22 20 29 20 30 23 31 24 32 25 37 25 38 39 40 41 42 1.3745 1.4488 1.3224 1.379 1.3864 1.3538 1.3782 1.3605 1.3688 1.3836 1.3835 1.0132 1.0081 1.3702 1.0094 1.0081 1.4763 1.4782 1.4006 1.41 1.4446 1.4497 1.4834 1.3981 1.0915 1.3872 1.092 1.4071 1.4066 1.4003 1.0847 1.4132 1.0883 1.3966 1.0956 1.3964 1.0932 1.3984 1.0886 1.3988 1.0883 1.089 1.0938 1.0984 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 11 11 13 12 12 33 13 13 35 2 2 9 8 8 15 2 2 11 3 3 4 3 3 6 5 5 7 4 4 5 9 9 18 9 9 19 14 14 21 15 15 20 16 16 20 1 1 18 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 1 1 1 40 40 41 1 2 3 4 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 26 26 26 26 10 12 14 14 33 34 34 35 36 36 9 12 12 15 16 16 11 13 13 4 10 10 6 8 8 7 10 10 5 17 17 18 27 27 19 28 28 21 22 22 20 29 29 20 30 30 18 19 19 23 31 31 24 32 32 25 37 37 25 38 38 24 39 39 40 41 42 41 42 42 118.013 118.1881 117.4744 117.7904 118.3751 118.4073 119.5122 116.5109 120.5338 120.6095 118.6849 119.1805 120.49 120.3288 120.0782 119.8041 120.1102 122.3047 121.0842 116.6111 118.9542 119.5614 121.4818 116.9519 121.9579 121.0333 117.5196 120.7203 121.7588 125.0198 117.8523 117.1278 120.5346 119.7807 119.6845 120.2826 119.6578 120.0588 119.9217 120.4824 119.5959 118.5103 119.8537 121.6339 118.7573 121.8243 119.415 125.6702 112.5383 121.7911 120.0099 119.8186 120.1714 120.0218 119.9092 120.0689 120.1808 119.739 120.0802 120.178 119.8043 120.0177 120.0137 119.9996 119.9868 110.3515 101.6833 110.349 110.9481 112.0564 110.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 20 20 20 10 10 8 8 12 12 11 11 14 14 11 11 14 14 13 13 33 33 34 34 35 35 36 36 2 2 12 12 2 2 9 9 8 8 16 16 8 8 15 15 2 2 13 13 2 2 11 11 4 4 5 5 9 9 27 27 9 9 28 28 14 14 22 22 14 14 21 21 15 15 29 29 16 16 30 30 17 17 31 31 17 17 32 32 21 21 37 37 22 22 38 38 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 26 26 26 8 8 10 10 11 11 12 12 11 11 14 14 13 13 14 14 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 18 19 40 41 42 9 12 11 13 4 10 6 8 3 10 5 17 7 10 4 17 3 8 3 8 5 10 5 10 15 16 15 16 3 6 3 6 18 27 18 27 19 28 19 28 3 4 3 4 5 7 5 7 21 22 21 22 20 29 20 29 20 30 20 30 23 31 23 31 24 32 24 32 1 19 1 19 1 18 1 18 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 39 1.4449 -178.796 61.6366 179.4178 -62.7485 179.8188 0.1369 -0.5872 179.4568 -179.2032 1.3721 175.4343 -1.8485 -179.7365 -0.3233 -0.0151 -179.8768 179.387 -0.2064 0.2829 -179.8545 9.6027 -173.0877 162.3873 -20.3031 177.5574 -2.8537 2.3851 -178.026 -65.8365 113.173 113.8459 -67.1445 1.1322 -176.0411 -178.546 4.2807 -179.6101 0.5627 1.3834 -178.4439 179.664 -0.6571 -1.3268 178.3522 -0.1692 -179.579 179.7886 0.3789 179.8534 0.2775 -0.1049 -179.6808 5.0098 -174.9609 -174.8629 5.1664 -0.7105 179.7985 179.1169 -0.374 0.6008 179.9294 -179.0769 0.2517 179.9954 -0.1057 -0.0337 179.8653 179.9837 -0.0762 0.0129 179.9529 179.7215 -0.0168 -0.797 179.4647 -179.7012 0.0686 0.9537 -179.2765 0.0268 -179.9941 -179.8718 0.1074 0.0149 179.9993 -179.9251 0.0594 0.0011 179.9971 -179.978 0.018 -0.022 179.982 179.9936 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 13575 LenP2D= 42372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.00909 0.01042 0.01152 0.01469 0.01480 0.01628 0.01690 0.01692 0.01706 0.01817 0.01841 0.01889 0.01926 0.01946 0.01997 0.02013 0.02030 0.02045 0.02061 0.02069 0.02072 0.02076 0.02085 0.02091 0.02094 0.02101 0.02101 0.02107 0.02115 0.02121 0.02123 0.02135 0.02145 0.02361 0.02868 0.04306 0.09949 0.10613 0.14273 0.15833 0.15922 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16036 0.16114 0.16642 0.21995 0.22000 0.22034 0.22911 0.23459 0.23913 0.24158 0.24839 0.24856 0.24977 0.24985 0.24995 0.24997 0.24999 0.24999 0.25013 0.25262 0.25693 0.28068 0.29899 0.33869 0.34175 0.34200 0.34350 0.34397 0.34449 0.34579 0.34671 0.34724 0.34944 0.34990 0.35023 0.35089 0.35537 0.36382 0.37567 0.38903 0.39507 0.41173 0.41284 0.41608 0.42207 0.44514 0.44847 0.44884 0.45289 0.45598 0.45659 0.45912 0.45975 0.46273 0.46348 0.46469 0.46625 0.46801 0.47334 0.47857 0.48656 0.48918 0.50407 0.50783 0.51325 0.52415 0.53532 0.59075 RFO step: Lambda=-6.45225154D-07. 1 2 3 0.00131839 0.00000213 0.00000000 0.00000137 0.00000099 0.00000099 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 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 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 2.64424 2.77154 2.55217 2.59709 2.60541 2.56257 2.60199 2.57536 2.56257 2.62198 2.60576 1.92617 1.92093 2.58412 1.92646 1.92208 2.80640 2.78100 2.68197 2.69644 2.71958 2.73580 2.81104 2.66346 2.06884 2.65460 2.07073 2.68584 2.68478 2.68111 2.06726 2.68049 2.06750 2.66364 2.06754 2.66535 2.06682 2.67631 2.07085 2.67499 2.07105 2.07156 2.09187 2.07778 2.09205 2.05550 2.06698 2.05350 2.03441 2.04680 2.04295 2.12549 2.10348 2.06623 2.08609 2.12982 2.06012 2.07362 2.14909 2.08720 2.13601 2.05892 2.14038 2.09988 2.04241 2.07645 2.08451 2.12200 2.02408 2.14305 2.11553 2.09028 2.11394 2.07895 2.20675 2.04521 2.03123 2.12269 2.06675 2.09374 2.11292 2.09556 2.07312 2.09394 2.10583 2.08341 2.08450 2.08496 2.11372 2.09498 2.11763 2.07047 2.17818 2.01293 2.09207 2.09824 2.06033 2.12462 2.09868 2.06498 2.11953 2.09827 2.09148 2.09343 2.09760 2.09205 2.09353 2.09016 2.09658 2.09644 1.94173 1.83349 1.94161 1.91503 1.91530 1.91512 0.01066 -3.12470 1.06401 3.13495 -1.07725 -3.11104 0.05811 0.01898 3.12502 -3.13165 0.03247 -3.06147 0.04594 -3.10662 0.01194 -0.00409 3.13896 -3.12892 0.00601 -0.00495 3.13520 0.02819 -3.07980 3.00972 -0.09827 3.10611 -0.02896 0.01265 -3.12242 -0.65465 2.43674 2.45811 -0.73368 -0.09511 3.01054 3.07552 -0.10201 3.11830 -0.02655 0.02470 -3.12015 -3.10867 -0.02846 -0.01650 3.06371 -0.06836 3.09636 3.10768 -0.01078 -3.10664 0.02834 0.00134 3.13632 -0.00103 3.14105 -3.14131 0.00077 -0.01213 3.12771 3.13277 -0.01058 -0.00405 3.12192 -3.08503 0.04094 -3.14114 0.00050 -0.00003 -3.14157 3.14104 -0.00071 -0.00007 3.14137 3.13896 -0.00913 -0.00085 3.13424 -3.13040 0.01710 0.02640 -3.10928 0.00018 3.14139 -3.14146 -0.00025 0.00001 3.14142 -3.14142 -0.00001 -0.00024 3.14136 -3.14145 0.00015 0.00014 -3.14146 -3.14127 0.00032 0.00002 -0.00004 0.00003 0.00010 0.00006 0.00002 -0.00001 0.00008 0.00005 -0.00003 0.00002 -0.00001 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00010 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00016 -0.00004 0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00006 -0.00004 -0.00002 0.00006 0.00008 0.00005 -0.00013 0.00006 -0.00010 0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00017 0.00000 -0.00017 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 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-0.00019 -0.00040 -0.00083 -0.00017 -0.00059 -0.00020 -0.00027 -0.00014 -0.00022 0.00017 0.00000 0.00011 -0.00006 -0.00002 0.00023 -0.00023 0.00003 0.00026 0.00003 0.00067 0.00044 0.00008 0.00012 0.00016 0.00020 -0.00003 0.00002 0.00015 0.00019 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 -0.00007 -0.00007 0.00001 0.00000 -0.00002 0.00016 0.00014 -0.00004 -0.00010 0.00017 0.00013 -0.00010 0.00001 0.00000 0.00013 0.00001 0.00004 0.00011 0.00016 0.00007 -0.00005 0.00014 0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00008 0.00006 0.00016 0.00012 -0.00002 0.00009 0.00001 0.00001 -0.00001 0.00002 0.00008 0.00005 0.00008 0.00006 0.00004 0.00015 -0.00001 0.00015 -0.00045 -0.00002 0.00011 0.00001 -0.00017 -0.00019 -0.00048 0.00009 -0.00004 -0.00020 0.00017 0.00010 0.00016 -0.00024 0.00014 -0.00027 0.00012 0.00004 -0.00005 0.00002 0.00011 0.00000 -0.00005 0.00042 -0.00005 -0.00035 -0.00001 0.00009 -0.00008 0.00010 -0.00013 0.00003 -0.00012 0.00021 -0.00008 -0.00008 -0.00017 0.00025 0.00002 0.00001 -0.00003 0.00010 -0.00005 -0.00005 0.00006 0.00002 -0.00009 -0.00016 0.00024 -0.00008 0.00002 -0.00018 0.00016 0.00001 -0.00014 0.00012 0.00001 -0.00006 0.00005 0.00003 -0.00006 0.00003 -0.00004 0.00003 0.00000 -0.00005 0.00008 0.00002 0.00013 -0.00023 0.00007 -0.00004 -0.00034 0.00001 0.00018 0.00033 -0.00006 -0.00099 -0.00134 -0.00109 0.00193 -0.00117 -0.00175 -0.00118 -0.00292 0.00026 0.00080 -0.00125 0.00029 0.00037 -0.00112 0.00091 0.00078 0.00021 -0.00321 -0.00379 -0.00029 -0.00037 0.00126 0.00117 0.00084 0.00069 0.00183 0.00167 0.00236 0.00298 0.00137 0.00199 -0.00059 -0.00028 -0.00043 -0.00012 0.00079 0.00090 0.00064 0.00074 0.00254 -0.00065 0.00230 -0.00089 0.00032 0.00040 0.00055 0.00064 0.00213 0.00208 0.00029 0.00024 -0.00003 0.00005 -0.00034 -0.00026 -0.00040 -0.00076 -0.00049 -0.00085 -0.00018 -0.00025 -0.00013 -0.00020 0.00015 -0.00002 0.00010 -0.00007 -0.00003 0.00029 -0.00010 0.00021 0.00021 -0.00007 0.00056 0.00028 0.00009 0.00014 0.00016 0.00021 -0.00002 0.00004 0.00015 0.00022 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 -0.00003 -0.00009 -0.00009 2.64425 2.77154 2.55215 2.59725 2.60556 2.56253 2.60189 2.57553 2.56270 2.62187 2.60577 1.92618 1.92106 2.58413 1.92649 1.92219 2.80656 2.78107 2.68192 2.69658 2.71960 2.73576 2.81108 2.66346 2.06887 2.65460 2.07075 2.68592 2.68485 2.68127 2.06738 2.68047 2.06760 2.66365 2.06755 2.66534 2.06685 2.67638 2.07090 2.67508 2.07111 2.07160 2.09202 2.07778 2.09220 2.05505 2.06695 2.05362 2.03441 2.04663 2.04276 2.12501 2.10357 2.06619 2.08589 2.12999 2.06022 2.07378 2.14885 2.08734 2.13575 2.05904 2.14042 2.09983 2.04243 2.07656 2.08451 2.12194 2.02450 2.14300 2.11518 2.09026 2.11403 2.07887 2.20685 2.04508 2.03126 2.12257 2.06695 2.09366 2.11284 2.09539 2.07337 2.09396 2.10585 2.08338 2.08461 2.08491 2.11367 2.09504 2.11766 2.07038 2.17802 2.01316 2.09199 2.09826 2.06014 2.12478 2.09870 2.06484 2.11965 2.09828 2.09142 2.09348 2.09763 2.09199 2.09356 2.09012 2.09662 2.09645 1.94168 1.83357 1.94163 1.91515 1.91507 1.91519 0.01062 -3.12503 1.06402 3.13514 -1.07692 -3.11110 0.05711 0.01763 3.12393 -3.12972 0.03130 -3.06322 0.04476 -3.10954 0.01220 -0.00329 3.13771 -3.12864 0.00638 -0.00607 3.13611 0.02897 -3.07959 3.00651 -0.10205 3.10581 -0.02934 0.01390 -3.12125 -0.65381 2.43743 2.45994 -0.73201 -0.09276 3.01352 3.07689 -0.10002 3.11771 -0.02684 0.02427 -3.12027 -3.10788 -0.02757 -0.01586 3.06445 -0.06582 3.09572 3.10998 -0.01167 -3.10633 0.02874 0.00190 3.13696 0.00110 -3.14005 -3.14102 0.00101 -0.01216 3.12776 3.13243 -0.01084 -0.00445 3.12116 -3.08552 0.04009 -3.14132 0.00025 -0.00016 3.14141 3.14119 -0.00073 0.00003 3.14129 3.13893 -0.00885 -0.00095 3.13445 -3.13019 0.01703 0.02696 -3.10901 0.00027 3.14153 -3.14130 -0.00004 -0.00001 3.14146 -3.14126 0.00021 -0.00025 3.14135 -3.14151 0.00009 0.00012 -3.14148 -3.14135 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000035 0.008900 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239649e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 26 20 26 8 10 11 12 11 14 13 14 12 33 34 13 35 36 9 12 15 16 11 13 17 18 27 19 28 21 22 20 29 20 30 23 31 24 32 25 37 25 38 39 40 41 42 1.3993 1.4666 1.3506 1.3743 1.3787 1.3561 1.3769 1.3628 1.3561 1.3875 1.3789 1.0193 1.0165 1.3675 1.0194 1.0171 1.4851 1.4716 1.4192 1.4269 1.4391 1.4477 1.4875 1.4094 1.0948 1.4048 1.0958 1.4213 1.4207 1.4188 1.0939 1.4185 1.0941 1.4095 1.0941 1.4104 1.0937 1.4162 1.0958 1.4155 1.096 1.0962 1.107 1.0995 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 8 11 11 13 12 12 33 13 13 35 2 2 9 8 8 15 2 2 11 3 3 4 3 3 6 5 5 7 4 4 5 9 9 18 9 9 19 14 14 21 15 15 20 16 16 20 1 1 18 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 1 1 1 40 40 41 1 2 3 4 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 26 26 26 26 10 12 14 14 33 34 34 35 36 36 9 12 12 15 16 16 11 13 13 4 10 10 6 8 8 7 10 10 5 17 17 18 27 27 19 28 28 21 22 22 20 29 29 20 30 30 18 19 19 23 31 31 24 32 32 25 37 37 25 38 38 24 39 39 40 41 42 41 42 42 117.7715 118.4291 117.6571 116.563 117.2728 117.0522 121.7813 120.5207 118.3862 119.5244 122.0294 118.0363 118.8098 123.1338 119.588 122.3845 117.9674 122.6349 120.3143 117.0212 118.9718 119.4337 121.5815 115.9714 122.7878 121.2112 119.764 121.12 119.1149 126.4374 117.1817 116.3808 121.6211 118.4159 119.9627 121.0611 120.0667 118.7809 119.9739 120.6552 119.3709 119.4332 119.4594 121.1074 120.0333 121.3315 118.6293 124.8003 115.3322 119.8665 120.2201 118.0481 121.7318 120.2456 118.3144 121.4399 120.2223 119.833 119.9447 120.1839 119.8657 119.9504 119.7572 120.1254 120.1174 111.2528 105.0511 111.2461 109.7231 109.7387 109.7284 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 20 20 20 10 10 8 8 12 12 11 11 14 14 11 11 14 14 13 13 33 33 34 34 35 35 36 36 2 2 12 12 2 2 9 9 8 8 16 16 8 8 15 15 2 2 13 13 2 2 11 11 4 4 5 5 9 9 27 27 9 9 28 28 14 14 22 22 14 14 21 21 15 15 29 29 16 16 30 30 17 17 31 31 17 17 32 32 21 21 37 37 22 22 38 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 20 20 26 26 26 8 8 10 10 11 11 12 12 11 11 14 14 13 13 14 14 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 18 19 40 41 42 9 12 11 13 4 10 6 8 3 10 5 17 7 10 4 17 3 8 3 8 5 10 5 10 15 16 15 16 3 6 3 6 18 27 18 27 19 28 19 28 3 4 3 4 5 7 5 7 21 22 21 22 20 29 20 29 20 30 20 30 23 31 23 31 24 32 24 32 1 19 1 19 1 18 1 18 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 0.6105 -179.032 60.9634 179.6194 -61.7217 -178.2495 3.3292 1.0873 179.0504 -179.4305 1.8602 -175.4094 2.6319 -177.9963 0.6842 -0.2342 179.8492 -179.2741 0.3445 -0.2834 179.6338 1.6153 -176.4594 172.4445 -5.6302 177.9668 -1.6595 0.7248 -178.9015 -37.5087 139.615 140.8394 -42.0369 -5.4496 172.4915 176.2144 -5.8445 178.6652 -1.5214 1.4152 -178.7714 -178.1137 -1.6307 -0.9456 175.5374 -3.9169 177.4086 178.057 -0.6175 -177.9975 1.6236 0.077 179.6981 -0.0589 -180.0308 -179.984 0.0441 -0.6951 179.2046 179.4944 -0.606 -0.2318 178.8728 -176.7591 2.3454 -179.9739 0.0288 -0.0017 180.001 179.9681 -0.0409 -0.0039 179.987 179.8493 -0.5233 -0.0487 179.5788 -179.3587 0.9798 1.5127 -178.1488 0.0105 179.9885 -179.9923 -0.0143 0.0007 179.9903 -179.9899 -0.0004 -0.0137 179.9865 -179.9917 0.0085 0.008 -179.9921 -179.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 328.2428999999998 AuxInfo=1/0/N:26,25,23,24,21,22,15,16,18,19,9,17,20,8,10,12,13,14,11,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.2/rA:42ON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s2;s3s4s10;s3s6s8;s5s7s10;s4s5;s9;s9;s14;s15;s16;s1s18s19;s17;s17;s21;s22;s23s24;s1;s15;s16;s18;s19;s21;s22;s6;s6;s7;s7;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.386094 0.000000 7.819385 2.865860 0.000000 9.773648 3.727959 2.381551 0.000000 10.073766 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1.016514 6.812910 2.707739 2.685313 4.706546 4.422870 2.100278 6.144034 6.748912 3.830788 2.487783 8.042742 4.584870 3.530627 4.458074 8.245361 9.270777 9.600845 10.494075 10.646499 6.761256 4.450041 2.240728 5.568209 4.015515 7.457321 9.343930 1.767663 0.000000 7.608606 2.420493 4.945984 4.755029 3.267621 6.105544 1.019437 3.722879 4.366301 2.583042 4.007185 4.819520 2.057832 4.399111 4.187354 5.614100 5.694541 5.313899 6.496603 6.377382 6.912720 5.991298 8.142823 7.378952 8.350301 7.943021 3.483201 6.079255 5.576029 7.485298 7.003055 5.307888 6.862942 6.414499 0.000000 9.385227 3.823779 5.753324 4.774310 2.558636 7.359236 1.017123 5.173867 6.039995 3.352944 4.526387 5.999417 2.067681 3.934811 5.944928 7.271411 4.893028 7.086301 8.229702 8.157389 6.264972 4.798243 7.307926 6.100555 7.243160 9.686160 5.187168 7.618727 7.297440 9.195415 6.627891 3.925722 7.975301 7.826377 1.781469 0.000000 14.718573 8.566486 6.831524 4.869958 5.872773 8.936652 8.223043 9.005682 10.484121 7.239034 6.227239 8.185196 7.028088 4.690912 11.350246 11.212538 3.446184 12.744547 12.615591 13.330450 2.173595 3.923467 1.095847 3.442706 2.180826 15.599096 11.004142 10.777107 13.436727 13.255800 2.530207 5.016905 8.537286 9.944699 9.077119 8.335605 0.000000 14.984227 8.545216 8.230046 5.863285 4.878066 10.543523 6.814221 9.536054 10.925574 7.232980 7.027392 9.366939 6.211979 4.699885 11.377829 11.962143 3.446907 12.735470 13.256296 13.620774 3.924286 2.174848 3.442955 1.095953 2.180351 15.564415 10.746972 11.833999 13.170367 14.079946 5.017996 2.526740 10.551585 11.435093 7.831933 6.382499 4.348865 0.000000 15.949021 9.534856 8.441927 6.159905 6.169310 10.705331 8.428644 10.267400 11.737804 8.161527 7.513199 9.739030 7.505076 5.421523 12.412758 12.625870 3.934005 13.812311 13.998951 14.556754 3.442765 3.442680 2.183082 2.182370 1.096225 16.689130 11.908234 12.320025 14.379685 14.729290 4.362105 4.359082 10.474465 11.681494 9.404766 8.233760 2.513437 2.512757 0.000000 2.133871 6.950690 9.043424 10.628369 10.353368 7.902993 8.429689 6.596094 5.210589 8.314232 9.289626 7.799025 8.997639 11.036963 4.229045 5.125513 12.516391 2.882023 4.090540 2.776166 13.392683 13.181536 14.781648 14.591862 15.344339 1.106971 4.762018 6.109651 2.392931 4.508684 13.032465 12.652996 8.877856 7.172972 7.421811 9.117825 15.496662 15.173676 16.437685 0.000000 2.048774 8.201419 9.931593 11.755794 11.761940 8.432838 9.985856 7.604822 6.134293 9.574347 10.385809 8.610574 10.416943 12.314137 5.368229 5.715157 13.801636 3.966435 4.429126 3.327063 14.565082 14.576099 15.970348 15.981305 16.639345 1.099516 6.064119 6.586406 3.688772 4.484101 14.100874 14.125963 9.329837 7.565736 8.999122 10.738208 16.609264 16.627694 17.735548 1.804390 0.000000 2.133861 7.156030 8.914795 10.681268 10.662994 7.518083 8.921977 6.607580 5.212409 8.501311 9.325655 7.626908 9.330624 11.216585 4.233289 5.134477 12.695497 2.884542 4.103489 2.781447 13.469561 13.460960 14.867366 14.860500 15.521376 1.107067 4.767791 6.138127 2.388901 4.533958 13.025974 13.015404 8.421210 6.685693 7.959786 9.685508 15.517337 15.505426 16.614079 1.810733 1.804527 0.000000 0.7262173 0.0724393 0.0665910 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 13556 LenP2D= 42292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1135.55594023984 -1135.63126845081 -0.075328210966 -1135.84901603643 -0.217747585620 -1135.86485932504 -0.015843288613 -1135.88950545873 -0.024646133691 -1135.89572047732 -0.006215018591 -1135.89609170768 -0.000371230364 -1135.89611297833 -0.000021270651 -1135.89612443779 -0.000011459455 -1135.89630004530 -0.000175607513 -1135.89630013008 -0.000000084774 -1135.89630036564 -0.000000235560 -1135.89630057729 -0.000000211652 -1135.89630060998 -0.000000032689 -1135.89630061112 -0.000000001146 -1135.89630061122 -0.000000000096 -1135.89630061121 0.000000000013 -1135.89630061122 -0.000000000013 -1135.89630061 18 1.131139646804e+03 -6.738697393174e+03 2.425409632079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54923156e+00 -6.53578101e-01 -7.37208337e-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 8 7 7 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 -0.010155335 0.000671180 0.004969967 0.014268945 -0.015979037 -0.003483996 0.003219322 -0.001270656 0.001105707 -0.001577309 0.007406623 0.000524425 -0.004396640 -0.003899144 -0.000599852 0.001358592 -0.005236858 -0.007161559 -0.004358070 0.006391535 0.001511676 -0.004998029 0.020470802 0.002323450 0.008792367 0.001121484 -0.000339525 0.005002634 -0.001669400 -0.000770201 0.001100695 -0.002722818 -0.000959197 0.005715189 -0.002975799 0.005558662 0.011442662 0.000990731 -0.000734833 -0.011618111 -0.002382551 0.000319365 0.003959121 -0.002672721 -0.005674401 0.004691926 0.006195011 0.005767890 -0.013265499 -0.001311486 0.000062796 -0.003056692 -0.002862168 -0.004333212 -0.000424945 -0.001076594 0.000227233 -0.001556696 0.005077592 0.012180411 -0.005104037 0.011869544 0.001459890 -0.002280056 -0.011400537 -0.001237631 0.001581918 0.008729284 0.001239217 0.004244390 -0.007519671 -0.001205250 0.012322445 0.000921488 -0.000096888 -0.008516825 0.002958118 0.010506421 0.002034972 -0.000165846 -0.001525202 0.001192722 0.001068737 0.001774213 -0.003319512 -0.001997877 -0.004916045 -0.003101878 0.000050205 0.001943777 -0.002050813 -0.003029866 -0.000503108 -0.002876407 0.001028869 0.000326770 0.007631272 0.003718274 0.001874268 -0.011273488 -0.003143034 0.001272892 -0.009517004 0.003078983 -0.000103926 0.009396983 -0.003190451 -0.000496441 0.002054563 0.004362957 0.000653077 0.003171263 -0.004027814 -0.000708609 0.005000283 0.000550134 -0.000016987 0.000162298 -0.007388807 -0.005134914 -0.003902160 -0.002907050 -0.006678093 -0.000995054 0.002168631 -0.008922236 0.020470802 0.005576062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1135.90774538383 -1135.90784071894 -0.000095335109 -1135.90783915135 0.000001567586 -1135.90794523737 -0.000106086021 -1135.90794341437 0.000001823005 -1135.90794577748 -0.000002363118 -1135.90794575775 0.000000019731 -1135.90794578696 -0.000000029208 -1135.90794578802 -0.000000001055 -1135.90794578822 -0.000000000202 -1135.90794578821 0.000000000008 -1135.90794579 11 1.130489628017e+03 -6.721590183949e+03 2.417187942949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807778 -14.025970 -14.021613 -14.021441 -13.999084 -13.989084 -13.981516 -9.997617 -9.990154 -9.981069 -9.972165 -9.967371 -9.963303 -9.962985 -9.944436 -9.929051 -9.924664 -9.922514 -9.922147 -9.918953 -9.903477 -9.899082 -9.895918 -9.895040 -9.892080 -9.890063 -0.983568 -0.925881 -0.897089 -0.865442 -0.853801 -0.819479 -0.791549 -0.779851 -0.764967 -0.725081 -0.699437 -0.695543 -0.673085 -0.662220 -0.647830 -0.619198 -0.609721 -0.582737 -0.565721 -0.555566 -0.540630 -0.532497 -0.515866 -0.510226 -0.503704 -0.493650 -0.473924 -0.459787 -0.451724 -0.443193 -0.436714 -0.434623 -0.425977 -0.417046 -0.411862 -0.410126 -0.393657 -0.390925 -0.384615 -0.378737 -0.367925 -0.364298 -0.359505 -0.352963 -0.349706 -0.336169 -0.329077 -0.313071 -0.306550 -0.297536 -0.294545 -0.292941 -0.286380 -0.271016 -0.255209 -0.244656 -0.244267 -0.219980 -0.215689 -0.215432 -0.212077 -0.205575 -0.188627 -0.182294 -0.100444 -0.067559 -0.054862 -0.050372 -0.028151 -0.019113 0.000938 0.030818 0.040348 0.065383 0.066618 0.079533 0.083497 0.088286 0.106855 0.111843 0.112541 0.115441 0.130461 0.137480 0.139061 0.142095 0.145208 0.149142 0.154250 0.156938 0.159477 0.165457 0.172691 0.179159 0.182710 0.188110 0.194630 0.198087 0.204703 0.209505 0.217069 0.219164 0.224616 0.229379 0.234730 0.238542 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0.91142 0.86618 0.85753 0.19714 0.13992 0.13877 0.51308 0.23301 0.51541 0.20643 0.51512 0.24130 0.51111 0.23312 0.50987 0.20431 0.51186 0.21645 0.48554 0.17954 0.48932 0.16635 0.48293 0.17064 0.48786 0.18564 0.51629 0.25901 0.51648 0.26086 0.51623 0.25857 0.51149 0.26395 0.51258 0.23825 0.51154 0.26482 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 O N N 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 -0.260726 -0.037027 0.002409 -0.011776 -0.062946 -0.633674 -0.615495 -0.022129 0.318222 -0.145065 -0.047570 0.045678 0.105901 -0.125750 -0.388444 -0.396764 0.305740 -0.354456 -0.360022 0.323176 -0.358568 -0.355433 -0.232377 -0.232467 -0.234452 -0.537028 0.253904 0.278159 0.243571 0.255775 0.285826 0.271698 0.334923 0.344337 0.346434 0.326497 0.224701 0.222659 0.225196 0.224560 0.249164 0.223636 0.00000 -2.60758414e+00 -7.71683898e-01 -7.34299325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6278 -1.9614 -1.8664 7.1595 -120.2876 -130.1073 -151.4422 0.7422 9.5576 8.6999 13.6581 3.8384 -17.4965 0.7422 9.5576 8.6999 -111.0304 -20.2495 21.4048 -19.2928 -72.3060 -67.1481 -32.4646 -6.6105 -2.9071 -19.7970 -15260.6854 -1328.8176 -421.9321 733.4445 605.1478 -79.3357 -141.7193 -69.1715 -220.3534 -3055.3596 -3193.1804 -356.4707 167.6690 -31.3322 14.8729 0 -1135.9079458 7.53E-9 4.733E-5 10.1544782,2.853741,-13.0082192,0.5517982,7.1058296,6.4681544 C01 [X(C19H16N6O1)] -2.6075841 -0.7716839 -0.7342993 @ -0.000090014 0.000000281 0.000012048 -0.000075337 -0.000056626 -0.000018658 -0.000020851 -0.000036040 0.000006869 -0.000030289 0.000057471 0.000045494 0.000074854 0.000035445 -0.000027949 -0.000114515 0.000018256 0.000079351 -0.000042656 -0.000084397 -0.000049292 0.000028808 0.000076304 0.000037752 -0.000049569 -0.000070762 -0.000020208 0.000098852 0.000071424 0.000044896 0.000043881 -0.000004876 -0.000250871 0.000043366 0.000015813 0.000104664 -0.000015982 -0.000005162 0.000055247 -0.000005398 -0.000143372 0.000087734 0.000009540 0.000036542 -0.000019850 -0.000015666 0.000082352 0.000014814 -0.000040392 0.000020855 -0.000029553 0.000046038 -0.000012726 0.000013904 0.000035086 -0.000042122 -0.000076511 0.000017956 0.000023543 0.000045631 0.000085135 0.000046929 0.000027619 0.000078365 -0.000018280 -0.000024410 -0.000033751 -0.000020452 -0.000005165 -0.000039252 0.000013755 0.000011373 0.000009191 0.000003327 0.000000452 0.000006434 0.000037055 0.000043769 -0.000023850 -0.000005175 -0.000010079 0.000024013 0.000035188 -0.000029877 -0.000015781 -0.000017554 -0.000029398 -0.000006629 -0.000009809 0.000030533 -0.000031428 -0.000012734 -0.000008532 -0.000027363 0.000003421 0.000004391 0.000026727 -0.000034062 0.000012180 -0.000033336 -0.000043440 -0.000046285 -0.000022450 0.000053518 0.000005688 0.000043005 0.000009911 0.000013048 -0.000001127 0.000006559 0.000009998 0.000002561 -0.000005154 -0.000006867 0.000001011 -0.000000721 0.000002108 0.000028978 -0.000029962 -0.000021593 0.000008816 0.000009746 0.000001483 0.000023020 -0.000004267 -0.000035946 328.2428999999998 AuxInfo=1/0/N:26,25,23,24,21,22,15,16,18,19,9,17,20,8,10,12,13,14,11,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.2/rA:42ON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s2;s3s4s10;s3s6s8;s5s7s10;s4s5;s9;s9;s14;s15;s16;s1s18s19;s17;s17;s21;s22;s23s24;s1;s15;s16;s18;s19;s21;s22;s6;s6;s7;s7;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241983 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2428999999998 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,15,16,18,19,9,17,20,8,10,12,13,14,11,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.2/rA:42ON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s2;s3s4s10;s3s6s8;s5s7s10;s4s5;s9;s9;s14;s15;s16;s1s18s19;s17;s17;s21;s22;s23s24;s1;s15;s16;s18;s19;s21;s22;s6;s6;s7;s7;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12240.inp" -scrdir="/scratch/" chk=000241983-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 000241983 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 16 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000052 0.026551 0.007761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.508040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2038.0046502783 292 688 292 90 90 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 42 42 42 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 0 328.2428999999998 AuxInfo=1/0/N:26,25,23,24,21,22,15,16,18,19,9,17,20,8,10,12,13,14,11,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.2/rA:42ON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s2;s3s4s10;s3s6s8;s5s7s10;s4s5;s9;s9;s14;s15;s16;s1s18s19;s17;s17;s21;s22;s23s24;s1;s15;s16;s18;s19;s21;s22;s6;s6;s7;s7;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466774 0.000000 7.992790 2.859279 0.000000 9.896728 3.720989 2.373995 0.000000 10.110984 3.685994 4.183358 2.455320 0.000000 6.462420 3.688790 2.319052 4.692185 6.294884 0.000000 8.542367 2.806969 4.857951 4.187829 2.355826 6.364104 0.000000 5.731623 1.350552 2.483140 4.169739 4.782581 2.483993 4.157106 0.000000 4.246844 2.432063 3.844748 5.653682 6.099825 3.001155 5.050760 1.485083 0.000000 7.823916 1.374319 2.433540 2.458161 2.442141 4.091600 2.427412 2.340941 3.694770 0.000000 8.522819 2.468421 1.378726 1.376914 2.805021 3.578476 3.713467 2.793581 4.278062 1.439139 0.000000 6.661772 2.430082 1.356055 3.597726 4.960058 1.378910 5.012575 1.471639 2.600072 2.716188 2.339968 0.000000 8.795081 2.448092 3.727981 2.820421 1.356053 5.536074 1.367457 3.673191 4.879223 1.447721 2.461737 4.162014 0.000000 10.544237 4.113791 3.595024 1.362822 1.387491 5.883916 3.604195 4.913280 6.358733 2.740085 2.330545 4.670075 2.342719 0.000000 3.757114 2.926797 4.936142 6.489728 6.508815 4.236073 5.035458 2.510198 1.419239 4.273694 5.144509 3.787077 5.196867 6.999808 0.000000 3.681606 3.657790 4.480183 6.511761 7.218441 3.067076 6.289937 2.551752 1.426896 4.814123 5.168570 3.176487 6.058313 7.348596 2.439201 0.000000 12.026109 5.601031 4.807330 2.433557 2.443781 7.124581 4.799489 6.372076 7.829635 4.227531 3.686804 6.002319 3.683621 1.487536 8.483962 8.780428 0.000000 2.497391 4.299479 6.233102 7.881305 7.864691 5.204515 6.238762 3.816802 2.469477 5.661509 6.526739 5.001383 6.533434 8.395397 1.409443 2.828181 9.881145 0.000000 2.380848 4.822200 5.870733 7.893204 8.457616 4.297195 7.287278 3.837028 2.465312 6.074984 6.539309 4.547966 7.234123 8.683286 2.817782 1.404756 10.131724 2.455467 0.000000 1.399272 5.086894 6.627371 8.501632 8.749406 5.226876 7.273770 4.335357 2.850918 6.437234 7.127295 5.309252 7.446216 9.153377 2.442296 2.445393 10.634587 1.418784 1.418456 0.000000 12.712905 6.444671 5.014979 2.820238 3.747125 7.264467 6.080101 6.989307 8.472574 5.097609 4.197141 6.332747 4.859578 2.518999 9.272277 9.295608 1.421284 10.671983 10.686235 11.318494 0.000000 12.885950 6.427745 6.084634 3.736447 2.828511 8.391554 5.000578 7.374601 8.780708 5.091722 4.856927 7.196729 4.184519 2.527118 9.290420 9.807758 1.420725 10.664981 11.114340 11.510985 2.453414 0.000000 14.120940 7.831062 6.393213 4.229774 4.898049 8.609422 7.253671 8.398638 9.881677 6.473538 5.606671 7.723209 6.114569 3.813432 10.670035 10.694343 2.454285 12.071548 12.087094 12.726815 1.409539 2.827619 0.000000 14.277599 7.818103 7.262132 4.888439 4.238954 9.578862 6.378525 8.722290 10.147601 6.469857 6.116340 8.445861 5.594957 3.819745 10.686704 11.142573 2.454898 12.066294 12.467487 12.898951 2.828334 1.410443 2.449394 0.000000 14.855301 8.438663 7.398452 5.090262 5.099778 9.680064 7.386022 9.178652 10.646877 7.065304 6.433951 8.680310 6.426556 4.325301 11.317627 11.548341 2.837781 12.716705 12.917291 13.463139 2.449936 2.449645 1.416241 1.415547 0.000000 1.466636 7.157563 8.970815 10.737841 10.700856 7.583884 8.925505 6.608370 5.157903 8.529050 9.372711 7.668866 9.355084 11.268444 4.303795 4.897653 12.755599 2.895441 3.726712 2.453861 13.540163 13.516775 14.942968 14.922740 15.593015 0.000000 4.661957 2.658339 4.963251 6.197982 5.929642 4.688958 4.328796 2.693761 2.166002 3.898888 4.929994 4.012320 4.617839 6.546825 1.094785 3.427923 8.009355 2.174024 3.912473 3.436708 8.893375 8.713220 10.265079 10.110576 10.819245 4.968683 0.000000 4.538108 3.965073 4.162210 6.264939 7.255794 2.671797 6.633522 2.788292 2.191688 4.908418 5.001555 2.967294 6.218782 7.213209 3.437765 1.095784 8.577930 3.922578 2.157851 3.430314 8.961107 9.683367 10.333974 10.966062 11.264155 5.850494 4.339856 0.000000 2.790646 4.962229 7.089298 8.591007 8.346457 6.175907 6.539486 4.677758 3.451713 6.293316 7.269899 5.913665 7.005866 8.993934 2.167908 3.922017 10.467510 1.093944 3.454331 2.193946 11.335725 11.157090 12.719369 12.561612 13.288249 2.594654 2.494251 5.016362 0.000000 2.559704 5.771990 6.552783 8.642945 9.342376 4.818254 8.255946 4.731996 3.463365 6.968250 7.321147 5.257950 8.157132 9.495596 3.911427 2.183733 10.914751 3.437445 1.094075 2.167065 11.393731 11.937647 12.780258 13.267572 13.659555 4.023310 5.006061 2.501675 4.348657 0.000000 12.200024 6.151895 4.305003 2.432626 4.070538 6.455590 6.278648 6.496845 7.970261 4.879960 3.743256 5.656878 4.961026 2.698325 8.876107 8.694835 2.163211 10.260338 10.097194 10.813901 1.094096 3.433171 2.192267 3.922070 3.452441 13.099383 8.595497 8.288281 10.988984 10.753762 0.000000 12.520538 6.125966 6.283640 4.065008 2.443013 8.532690 4.291416 7.212670 8.542187 4.874482 4.957078 7.255421 3.729555 2.716472 8.914636 9.639235 2.165342 10.252682 10.885202 11.170877 3.434810 1.093715 3.921077 2.189712 3.449915 13.061897 8.269616 9.617024 10.667519 11.751292 4.318744 0.000000 7.367550 4.477166 2.456324 4.715009 6.624707 1.019286 7.009849 3.387536 4.019332 4.636283 3.828023 2.053970 6.044123 6.009034 5.237522 4.017035 7.106925 6.197760 5.198043 6.178296 7.046861 8.446160 8.327647 9.539818 9.492454 8.512633 5.641948 3.488391 7.157732 5.610490 6.140501 8.713946 0.000000 5.617107 4.033165 3.257640 5.616712 7.032465 1.016514 6.812910 2.707739 2.685313 4.706545 4.422870 2.100278 6.144033 6.748912 3.830788 2.487784 8.042741 4.584870 3.530627 4.458074 8.245360 9.270776 9.600845 10.494074 10.646499 6.761257 4.450041 2.240729 5.568209 4.015516 7.457321 9.343930 1.767662 0.000000 7.608606 2.420493 4.945984 4.755030 3.267621 6.105544 1.019438 3.722879 4.366301 2.583043 4.007185 4.819521 2.057833 4.399112 4.187354 5.614100 5.694542 5.313899 6.496603 6.377382 6.912720 5.991298 8.142823 7.378952 8.350302 7.943021 3.483201 6.079255 5.576028 7.485298 7.003056 5.307889 6.862943 6.414499 0.000000 9.385227 3.823779 5.753324 4.774311 2.558636 7.359236 1.017123 5.173867 6.039995 3.352944 4.526387 5.999417 2.067682 3.934812 5.944928 7.271411 4.893029 7.086301 8.229702 8.157389 6.264972 4.798244 7.307926 6.100555 7.243161 9.686160 5.187167 7.618727 7.297439 9.195415 6.627891 3.925723 7.975301 7.826377 1.781469 0.000000 14.718573 8.566485 6.831524 4.869958 5.872773 8.936652 8.223043 9.005683 10.484121 7.239034 6.227239 8.185197 7.028088 4.690911 11.350247 11.212538 3.446184 12.744546 12.615591 13.330450 2.173595 3.923466 1.095847 3.442706 2.180826 15.599097 11.004141 10.777107 13.436726 13.255800 2.530207 5.016905 8.537287 9.944699 9.077119 8.335605 0.000000 14.984227 8.545216 8.230046 5.863286 4.878066 10.543523 6.814222 9.536054 10.925575 7.232981 7.027393 9.366939 6.211979 4.699885 11.377830 11.962143 3.446907 12.735470 13.256297 13.620775 3.924287 2.174849 3.442955 1.095953 2.180351 15.564416 10.746972 11.833999 13.170367 14.079947 5.017997 2.526740 10.551585 11.435093 7.831934 6.382500 4.348865 0.000000 15.949020 9.534855 8.441927 6.159905 6.169309 10.705330 8.428644 10.267400 11.737804 8.161527 7.513199 9.739030 7.505076 5.421523 12.412758 12.625870 3.934005 13.812311 13.998951 14.556754 3.442765 3.442680 2.183082 2.182370 1.096224 16.689131 11.908234 12.320024 14.379685 14.729290 4.362104 4.359081 10.474465 11.681494 9.404766 8.233760 2.513436 2.512757 0.000000 2.133871 6.950691 9.043424 10.628369 10.353368 7.902993 8.429689 6.596094 5.210588 8.314232 9.289626 7.799024 8.997638 11.036963 4.229045 5.125513 12.516391 2.882023 4.090540 2.776165 13.392683 13.181536 14.781648 14.591861 15.344339 1.106970 4.762018 6.109651 2.392931 4.508684 13.032465 12.652996 8.877855 7.172973 7.421810 9.117825 15.496661 15.173677 16.437685 0.000000 2.048774 8.201420 9.931593 11.755795 11.761940 8.432839 9.985856 7.604822 6.134293 9.574348 10.385809 8.610574 10.416942 12.314137 5.368229 5.715158 13.801636 3.966436 4.429126 3.327063 14.565082 14.576099 15.970348 15.981306 16.639346 1.099516 6.064120 6.586407 3.688772 4.484101 14.100874 14.125964 9.329837 7.565736 8.999122 10.738208 16.609265 16.627695 17.735548 1.804390 0.000000 2.133862 7.156031 8.914795 10.681268 10.662994 7.518084 8.921977 6.607580 5.212409 8.501311 9.325655 7.626908 9.330624 11.216585 4.233289 5.134478 12.695497 2.884542 4.103490 2.781448 13.469561 13.460960 14.867366 14.860500 15.521376 1.107067 4.767792 6.138128 2.388902 4.533959 13.025975 13.015405 8.421209 6.685693 7.959787 9.685509 15.517337 15.505427 16.614079 1.810733 1.804527 0.000000 C19H16N6O 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 0 328.2428999999998 AuxInfo=1/0/N:26,25,23,24,21,22,15,16,18,19,9,17,20,8,10,12,13,14,11,6,7,2,5,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.2/rA:42ON2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s2;s3s4s10;s3s6s8;s5s7s10;s4s5;s9;s9;s14;s15;s16;s1s18s19;s17;s17;s21;s22;s23s24;s1;s15;s16;s18;s19;s21;s22;s6;s6;s7;s7;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7262173 0.0724393 0.0665910 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= 17766 NPrTT= 92400 LenC2= 13556 LenP2D= 42292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1135.58613466261 -1135.65408214293 -0.067947480317 -1135.85990537064 -0.205823227715 -1135.87183661948 -0.011931248842 -1135.90145696044 -0.029620340956 -1135.90750639509 -0.006049434646 -1135.90781057524 -0.000304180157 -1135.90782453509 -0.000013959843 -1135.90783709064 -0.000012555559 -1135.90793586424 -0.000098773598 -1135.90793591237 -0.000000048123 -1135.90793615543 -0.000000243060 -1135.90793630468 -0.000000149250 -1135.90793634202 -0.000000037339 -1135.90793634284 -0.000000000825 -1135.90793634287 -0.000000000032 -1135.90793634287 0.000000000005 -1135.90793634 17 1.130489752205e+03 -6.721590647510e+03 2.417188308683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589466. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.85D+03 3.23D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.12D+02 2.69D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.29D+00 9.24D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.30D-03 2.22D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 103 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 3.23D-07 4.46D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 21 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.59D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 5.74D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 590.553 -11.030 256.200 0.920 5.507 114.337 1013.398 -62.865 602.344 -4.758 18.804 192.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4437.900S 2018-01-18T21:19:02.000+01:00 -18.80778 -14.02597 -14.02161 -14.02144 -13.99908 -13.98908 -13.98151 -9.99761 -9.99015 -9.98107 -9.97216 -9.96736 -9.96330 -9.96298 -9.94444 -9.92905 -9.92467 -9.92251 -9.92215 -9.91896 -9.90347 -9.89908 -9.89591 -9.89503 -9.89207 -9.89005 -0.98357 -0.92588 -0.89709 -0.86544 -0.85380 -0.81948 -0.79155 -0.77985 -0.76496 -0.72508 -0.69943 -0.69554 -0.67308 -0.66221 -0.64783 -0.61920 -0.60972 -0.58274 -0.56572 -0.55556 -0.54063 -0.53249 -0.51586 -0.51023 -0.50370 -0.49365 -0.47392 -0.45979 -0.45172 -0.44319 -0.43671 -0.43462 -0.42597 -0.41704 -0.41186 -0.41012 -0.39365 -0.39092 -0.38461 -0.37873 -0.36792 -0.36429 -0.35950 -0.35296 -0.34971 -0.33616 -0.32908 -0.31306 -0.30655 -0.29753 -0.29454 -0.29294 -0.28638 -0.27101 -0.25521 -0.24466 -0.24426 -0.21998 -0.21568 -0.21543 -0.21208 -0.20557 -0.18863 -0.18229 -0.10044 -0.06756 -0.05486 -0.05037 -0.02815 -0.01911 0.00094 0.03082 0.04035 0.06539 0.06662 0.07954 0.08349 0.08829 0.10686 0.11185 0.11255 0.11546 0.13046 0.13749 0.13907 0.14210 0.14521 0.14915 0.15426 0.15694 0.15950 0.16546 0.17270 0.17916 0.18272 0.18812 0.19466 0.19809 0.20471 0.20951 0.21708 0.21917 0.22463 0.22938 0.23474 0.23855 0.24438 0.25509 0.26339 0.26727 0.27550 0.27870 0.28444 0.28618 0.28747 0.29272 0.29561 0.29969 0.30266 0.32212 0.32688 0.32996 0.33197 0.34090 0.34355 0.34636 0.34799 0.35177 0.35538 0.36354 0.36714 0.37275 0.37584 0.37785 0.38039 0.38359 0.38736 0.39956 0.40152 0.40231 0.40706 0.41178 0.41320 0.41693 0.42155 0.42497 0.42681 0.43137 0.43544 0.44234 0.44846 0.45532 0.46799 0.46805 0.47161 0.47766 0.48282 0.48881 0.49728 0.50156 0.50248 0.52445 0.54217 0.55021 0.55729 0.57327 0.58791 0.59046 0.59391 0.60044 0.60688 0.61816 0.62916 0.63657 0.64398 0.64747 0.65219 0.66539 0.67903 0.68257 0.69382 0.71320 0.72651 0.73324 0.73789 0.74173 0.75287 0.76175 0.77503 0.78663 0.78979 0.80068 0.80893 0.82165 0.84345 0.85038 0.88412 0.90043 0.91053 0.92401 0.93725 0.95298 0.96142 0.97077 0.98192 0.98877 1.00502 1.00968 1.02024 1.02138 1.02899 1.03516 1.05076 1.05621 1.07458 1.07733 1.08751 1.09658 1.12215 1.13513 1.14269 1.16620 1.17003 1.18578 1.20261 1.21767 1.22916 1.27294 1.30093 1.35012 1.35963 1.36990 1.44642 1.46871 1.47728 1.51032 1.51914 1.55679 1.57565 1.77029 22.26864 22.34312 22.41816 22.47567 22.49954 22.52325 22.55637 22.56027 22.57240 22.58838 22.61470 22.61719 22.67834 22.68918 22.69926 22.70266 22.70736 22.77105 22.79274 31.46863 31.47803 31.54259 31.55257 31.58450 31.60789 41.54276 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 O N N 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 -0.260734 -0.037048 0.002410 -0.011922 -0.063120 -0.633757 -0.615542 -0.022176 0.318307 -0.145195 -0.047391 0.045751 0.106042 -0.125408 -0.388538 -0.396835 0.305777 -0.354464 -0.359981 0.323180 -0.358620 -0.355456 -0.232345 -0.232505 -0.234480 -0.537086 0.253935 0.278156 0.243577 0.255758 0.285804 0.271714 0.334930 0.344357 0.346442 0.326502 0.224688 0.222663 0.225201 0.224575 0.249175 0.223657 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 O N N N N N N C C C C C C C C C C C C C C C C C C C -0.260734 -0.037048 0.002410 -0.011922 -0.063120 0.045530 0.057402 -0.022176 0.318307 -0.145195 -0.047391 0.045751 0.106042 -0.125408 -0.134603 -0.118680 0.305777 -0.110887 -0.104222 0.323180 -0.072816 -0.083742 -0.007657 -0.009842 -0.009279 0.160320 0.00000 -2.61080955e+00 -9.55064112e-01 -4.53714329e-01 5.90553401e+02 -1.10296438e+01 2.56199560e+02 9.19892457e-01 5.50740601e+00 1.14336586e+02 -2.9737 -0.0010 -0.0008 0.0009 4.4194 4.8103 18.6247 37.3837 42.7072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4870 37.3826 42.6932 58.5005 67.4978 88.2654 109.8468 116.2388 142.3159 171.7450 195.3438 203.0783 223.1228 232.5217 247.1735 276.8001 286.7765 307.8485 316.6315 354.5600 406.7449 412.0308 418.3775 432.4114 456.6731 469.5203 474.6950 481.5173 487.2577 526.8471 540.3102 547.2069 563.2271 584.9797 607.6733 611.2269 616.8217 629.3273 635.5172 666.1544 671.1888 692.0030 708.0938 724.8239 748.6476 756.1815 764.6374 797.9174 801.7802 823.2111 827.4192 846.5980 866.7320 879.5766 951.4576 956.9735 976.6941 981.0953 987.4450 990.4632 998.7149 1001.2206 1010.5243 1019.1755 1025.2949 1049.5938 1075.0323 1112.5938 1113.5029 1119.0104 1157.4606 1168.3951 1169.5521 1177.9707 1179.4724 1227.4741 1236.6768 1272.5609 1296.8644 1303.6750 1308.7671 1341.2405 1359.6217 1362.0508 1390.3190 1399.1261 1417.6994 1424.0287 1436.0092 1441.0234 1452.8209 1469.1953 1471.7616 1484.1947 1501.1016 1511.1910 1529.6100 1534.8921 1570.6719 1587.5121 1602.8065 1608.8861 1612.9742 1619.5089 2964.7846 3054.9944 3122.4709 3129.7324 3134.8248 3135.9190 3147.4171 3152.4053 3167.2667 3167.6320 3170.9261 3173.2556 3526.0008 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