Gaussian 09 GINC-KIMIK2023 CBGUSER 000070864 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 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,8,6,7,13,14,16,17,10,4,5,9,18,12,15,11,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25921.inp" -scrdir="/scratch/" chk=000070864.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070864 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 11 15 18 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 11 33 34 12 13 14 16 35 17 36 16 17 37 38 19 39 40 20 41 42 43 44 45 1.229 1.3608 1.4269 1.4697 1.4697 1.4626 1.5295 1.0969 1.0981 1.5295 1.0979 1.093 1.5244 1.0959 1.0975 1.5244 1.0976 1.096 1.0968 1.0955 1.5286 1.0984 1.0979 1.5217 1.0959 1.0934 1.4928 1.3759 1.3762 1.3949 1.0838 1.3949 1.0855 1.395 1.395 1.0861 1.0866 1.521 1.0961 1.0979 1.5181 1.0965 1.0966 1.0948 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 3 10 10 31 9 9 9 11 11 33 1 1 10 11 11 13 12 12 16 12 12 17 2 2 16 13 13 15 14 14 15 2 2 2 19 19 39 18 18 18 20 20 41 19 19 19 43 43 44 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 12 12 13 14 14 16 35 35 17 36 36 16 17 17 15 37 37 15 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 117.083 111.1932 110.4762 110.4687 111.1571 109.8351 110.84 108.0529 109.563 107.2744 111.1396 111.0649 112.0026 109.7344 104.9636 107.7067 111.3189 109.7488 109.5554 109.7097 109.4541 106.9527 111.3433 109.6105 109.7842 109.4207 109.6423 106.9368 110.4616 109.4936 110.0957 109.4936 110.1089 107.1228 111.1008 111.1386 109.4427 110.0985 108.2348 106.6812 112.0624 109.2332 110.8655 108.9635 105.263 110.39 122.0673 119.2167 118.7161 118.6195 118.6026 122.778 118.6121 123.9594 117.4273 118.6151 122.5651 118.8198 119.9965 120.0071 119.9964 120.0049 117.6682 122.3047 119.9936 119.6919 120.3145 108.8649 109.0127 111.5042 110.1338 107.8623 109.4514 111.8315 109.5912 109.6317 109.873 109.8014 105.9404 110.9968 110.2713 111.047 108.068 108.3095 108.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 18 18 15 15 15 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 9 9 33 33 34 34 1 1 10 10 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 2 2 17 17 2 2 16 16 2 2 2 39 39 39 40 40 40 18 18 18 41 41 41 42 42 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 17 19 39 40 6 21 22 6 21 22 7 23 24 7 23 24 10 31 32 10 31 32 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 11 33 34 11 33 34 11 33 34 1 12 1 12 1 12 13 14 13 14 16 35 16 35 17 36 17 36 15 37 15 37 15 38 15 38 13 37 13 37 14 38 14 38 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 45 30.0149 -150.0694 150.8371 -88.9986 31.9544 -58.9659 -178.4941 63.141 177.9998 58.4715 -59.8934 58.9451 -63.5261 175.9987 -178.0162 59.5125 -60.9626 -174.7401 62.2965 -55.2746 61.805 -61.1585 -178.7296 55.8094 177.4616 -65.3905 176.3948 -61.9531 55.1949 -67.0358 54.6163 171.7643 -55.7922 65.4186 -177.3996 67.4453 -171.3439 -54.1621 -177.0655 -55.8547 61.3271 -52.3142 68.3439 -174.1345 -173.9891 -53.331 64.1906 68.9448 -170.3971 -52.8755 52.3176 -68.3404 174.1302 -69.0041 170.3379 52.8085 174.0075 53.3494 -64.1799 178.9827 58.1342 -63.7287 -57.4573 -178.3058 59.8313 58.7983 -62.0502 176.0869 0.6569 -179.3174 121.6613 -58.313 -119.9379 60.0878 -179.9699 0.0388 0.0052 -179.9862 -179.9842 -0.3951 0.0068 179.5958 179.9938 -0.0047 0.0028 -179.9957 -0.0181 178.3075 -179.6341 -1.3085 -0.001 -179.9953 179.9976 0.0032 179.9358 1.6903 0.0201 -178.2254 -179.9261 0.0682 -0.0104 179.9839 -179.3818 58.526 -57.3523 61.1496 -60.9426 -176.8209 -58.2431 179.6647 63.7864 -60.0549 -179.7835 60.4914 61.8756 -57.853 -177.5781 178.013 58.2844 -61.4407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72885 LenC2= 11372 LenP2D= 35375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.15D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00400 0.00464 0.00522 0.00529 0.00636 0.00651 0.00808 0.00865 0.01027 0.01774 0.01900 0.01979 0.02156 0.02157 0.02171 0.02193 0.02214 0.02268 0.02295 0.02312 0.02355 0.03192 0.03376 0.03749 0.04081 0.04172 0.04298 0.04489 0.04535 0.04952 0.04989 0.05081 0.05180 0.05520 0.05552 0.05586 0.05648 0.05650 0.05751 0.05931 0.06132 0.06750 0.07922 0.08017 0.08049 0.08221 0.08584 0.08991 0.09149 0.09315 0.09332 0.09391 0.11096 0.12001 0.12054 0.12342 0.12807 0.12976 0.13653 0.14616 0.14887 0.15933 0.15976 0.16000 0.16001 0.16013 0.16047 0.16096 0.18483 0.21033 0.21266 0.21754 0.21925 0.22007 0.22558 0.23105 0.24232 0.24777 0.25097 0.25226 0.25468 0.28102 0.28805 0.29116 0.29390 0.29576 0.30118 0.30288 0.30524 0.30943 0.32220 0.33885 0.33898 0.33909 0.33925 0.33962 0.33975 0.33998 0.34038 0.34048 0.34069 0.34089 0.34127 0.34139 0.34150 0.34179 0.34253 0.34269 0.34294 0.34401 0.34457 0.34592 0.35080 0.35216 0.35348 0.35458 0.35563 0.35695 0.36804 0.39319 0.42585 0.43483 0.45926 0.46838 0.49351 0.50706 0.54883 0.89134 RFO step: Lambda=-1.17313040D-07. 1 2 3 0.00167890 0.00000144 0.00000000 0.00000080 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.40001 2.63697 2.79386 2.81144 2.80896 2.80628 2.91409 2.09014 2.12300 2.91441 2.12440 2.08904 2.92008 2.09225 2.09257 2.91999 2.09258 2.09253 2.09747 2.09118 2.90841 2.11358 2.08727 2.89623 2.09589 2.09426 2.82882 2.68211 2.69516 2.66395 2.06937 2.64536 2.06913 2.68317 2.68641 2.06672 2.06758 2.89148 2.09761 2.09753 2.91855 2.08954 2.08964 2.09051 2.08631 2.09052 2.06662 1.93755 1.94455 1.96837 1.94215 1.88702 1.93909 1.92134 1.90179 1.87115 1.94411 1.93269 1.89978 1.90436 1.91242 1.86891 1.93215 1.90905 1.89711 1.93283 1.91154 1.88008 1.93360 1.89814 1.90822 1.91049 1.93245 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0.00024 0.00009 0.00031 0.00080 0.00066 0.00088 -0.00032 -0.00030 -0.00025 -0.00127 -0.00124 -0.00120 -0.00101 -0.00128 -0.00103 -0.00033 -0.00060 -0.00034 0.00019 0.00020 0.00025 0.00025 0.00025 0.00031 0.00026 0.00026 0.00032 -0.00013 -0.00022 -0.00022 -0.00020 -0.00028 -0.00028 -0.00027 -0.00036 -0.00035 -0.00034 -0.00052 -0.00042 -0.00030 -0.00048 -0.00038 -0.00029 -0.00048 -0.00038 0.00035 0.00054 0.00044 0.00035 0.00055 0.00044 0.00043 0.00062 0.00052 0.00062 0.00047 0.00052 0.00089 0.00074 0.00078 0.00070 0.00055 0.00060 0.00034 0.00015 0.00070 0.00051 0.00044 0.00025 -0.00067 -0.00056 -0.00048 -0.00038 0.00015 0.00014 0.00004 0.00004 -0.00006 -0.00005 0.00004 0.00005 -0.00008 -0.00012 -0.00008 -0.00012 -0.00008 -0.00004 -0.00009 -0.00005 0.00006 0.00010 0.00004 0.00008 0.00002 -0.00001 0.00004 0.00000 0.00079 0.00078 0.00072 0.00085 0.00085 0.00078 0.00075 0.00075 0.00068 0.00082 0.00085 0.00082 0.00085 0.00088 0.00085 0.00095 0.00099 0.00095 2.40012 2.63700 2.79383 2.81155 2.80906 2.80633 2.91394 2.09013 2.12302 2.91434 2.12442 2.08900 2.92009 2.09220 2.09256 2.91999 2.09257 2.09249 2.09746 2.09114 2.90823 2.11361 2.08726 2.89617 2.09590 2.09430 2.82855 2.68214 2.69529 2.66383 2.06937 2.64525 2.06914 2.68311 2.68640 2.06670 2.06756 2.89149 2.09760 2.09751 2.91853 2.08951 2.08961 2.09050 2.08628 2.09049 2.06648 1.93740 1.94391 1.96840 1.94234 1.88692 1.93891 1.92141 1.90184 1.87110 1.94422 1.93259 1.89985 1.90433 1.91239 1.86888 1.93204 1.90904 1.89723 1.93290 1.91148 1.88008 1.93358 1.89819 1.90826 1.91041 1.93250 1.87979 1.91728 1.90820 1.93098 1.90842 1.93051 1.86764 1.95755 1.95827 1.88948 1.91381 1.88839 1.85182 1.96931 1.89123 1.94338 1.91020 1.89485 1.85103 2.10747 2.10402 2.07168 2.14653 2.07154 2.06510 2.11725 2.09763 2.06830 2.11380 2.05738 2.11201 2.17418 2.01352 2.09548 2.08346 2.08704 2.11268 2.09127 2.12363 2.06828 1.86902 1.90991 1.91010 1.93863 1.93733 1.89853 1.94644 1.90003 1.89906 1.92529 1.92497 1.86600 1.94502 1.93100 1.94479 1.87884 1.88256 1.87879 0.00502 -3.13543 3.13556 -1.04473 1.03412 -1.02476 -3.13691 1.09777 3.04947 0.93731 -1.11119 1.02165 -1.10096 3.13225 -3.06617 1.09440 -0.95557 -2.82903 1.29087 -0.74678 1.26231 -0.90099 -2.93863 0.99219 3.12670 -1.10799 3.08402 -1.06466 0.98383 -1.15178 0.98273 3.03122 -0.98622 1.11421 -3.12073 1.15273 -3.03003 -0.98177 -3.08946 -0.98904 1.05922 -0.94575 1.14850 -3.08211 -3.06626 -0.97200 1.08057 1.14591 -3.04301 -0.99044 0.94257 -1.15155 3.07920 -1.15057 3.03850 0.98607 3.06287 0.96875 -1.08368 2.94647 0.82844 -1.20084 -1.14882 3.01633 0.98706 0.86358 -1.25445 2.99946 -0.02063 3.12658 2.08661 -1.04937 -2.18349 0.96371 -3.11161 0.02572 0.02439 -3.12147 3.13727 0.00010 -0.00008 -3.13725 -3.13890 0.00177 -0.00137 3.13930 0.00082 -3.13938 3.13807 -0.00213 0.00204 -3.14120 -3.13860 0.00134 -3.14056 -0.00038 -0.00016 3.14002 3.13924 -0.00075 -0.00126 -3.14126 -3.13832 1.01659 -1.01109 1.06035 -1.06793 -3.09561 -1.05432 3.10059 1.07291 -1.05410 3.13931 1.04974 1.05953 -1.03025 -3.11982 3.11691 1.02712 -1.06244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.007246 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.050640e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 11 15 18 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 11 33 34 12 13 14 16 35 17 36 16 17 37 38 19 39 40 20 41 42 43 44 45 1.27 1.3954 1.4784 1.4877 1.4864 1.485 1.5421 1.1061 1.1234 1.5422 1.1242 1.1055 1.5452 1.1072 1.1073 1.5452 1.1073 1.1073 1.1099 1.1066 1.5391 1.1185 1.1045 1.5326 1.1091 1.1082 1.4969 1.4193 1.4262 1.4097 1.0951 1.3999 1.0949 1.4199 1.4216 1.0937 1.0941 1.5301 1.11 1.11 1.5444 1.1057 1.1058 1.1062 1.104 1.1063 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 3 10 10 31 9 9 9 11 11 33 1 1 10 11 11 13 12 12 16 12 12 17 2 2 16 13 13 15 14 14 15 2 2 2 19 19 39 18 18 18 20 20 41 19 19 19 43 43 44 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 12 12 13 14 14 16 35 35 17 36 36 16 17 17 15 37 37 15 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 118.4088 111.0133 111.4143 112.7794 111.2769 108.1181 111.1019 110.0848 108.9645 107.2092 111.3893 110.7349 108.8491 109.1118 109.5737 107.0804 110.7039 109.3804 108.6966 110.7431 109.5229 107.7207 110.7869 108.7556 109.3332 109.4633 110.7212 107.7062 109.8625 109.3344 110.6306 109.3464 110.6043 107.0048 112.1349 112.2016 108.272 109.6552 108.2034 106.1063 112.8401 108.3387 111.3475 109.4468 108.5672 106.0686 120.761 120.5527 118.6855 122.9843 118.6927 118.3226 121.3093 120.1942 118.4961 121.1109 117.8928 120.9963 124.5785 115.3671 120.0543 119.3763 119.567 121.0566 119.8265 121.6663 118.5071 107.0919 109.4325 109.4397 111.0705 111.0008 108.7757 111.5256 108.8609 108.813 110.3106 110.2921 106.9093 111.4437 110.6391 111.4303 107.65 107.8605 107.644 -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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 18 18 15 15 15 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 9 9 33 33 34 34 1 1 10 10 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 2 2 17 17 2 2 16 16 2 2 2 39 39 39 40 40 40 18 18 18 41 41 41 42 42 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 15 15 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 17 19 39 40 6 21 22 6 21 22 7 23 24 7 23 24 10 31 32 10 31 32 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 11 33 34 11 33 34 11 33 34 1 12 1 12 1 12 13 14 13 14 16 35 16 35 17 36 17 36 15 37 15 37 15 38 15 38 13 37 13 37 14 38 14 38 20 41 42 20 41 42 20 41 42 43 44 45 43 44 45 43 44 0.2882 -179.6475 179.6566 -59.8574 59.2503 -58.7281 -179.7371 62.8797 174.6756 53.6665 -63.7167 58.5548 -63.0637 179.479 -175.6057 62.7758 -54.6815 -162.0334 74.0345 -42.7283 72.3434 -51.5887 -168.3515 56.8375 179.1357 -63.4979 176.687 -61.0149 56.3516 -66.0066 56.2915 173.658 -56.4986 63.8518 -178.792 66.0581 -173.5915 -56.2353 -176.9977 -56.6473 60.7089 -54.1684 65.8342 -176.5678 -175.6669 -55.6644 61.9337 65.6729 -174.3245 -56.7265 53.9851 -66.0101 176.4002 -65.9429 174.0618 56.4721 175.4653 55.47 -62.1197 168.7845 47.4391 -68.8326 -65.8735 172.7811 56.5094 49.4392 -71.9062 171.8221 -1.2011 179.1312 119.5139 -60.1539 -125.1297 55.2026 -178.2437 1.5061 1.4248 -178.8255 179.7438 -0.0025 -0.0068 -179.7531 -179.8423 0.1043 -0.0808 179.8659 0.0518 -179.8662 179.8023 -0.1157 0.1214 -179.9751 -179.8235 0.0799 -179.9441 -0.0273 -0.0112 179.9055 179.8643 -0.0422 -0.0745 -179.981 -179.8578 58.2011 -57.9723 60.7046 -61.2365 -177.4099 -60.4512 177.6077 61.4343 -60.4419 179.8202 60.0988 60.6581 -59.0798 -178.8012 178.5313 58.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,8,6,7,13,14,16,17,10,4,5,9,18,12,15,11,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.296732 0.000000 4.225313 8.880531 0.000000 5.048156 10.242002 1.469682 0.000000 4.884774 8.900727 1.469687 2.425214 0.000000 6.504406 11.305366 2.474276 1.529517 2.900857 0.000000 6.374201 10.064635 2.474024 2.900310 1.529520 2.504503 0.000000 7.019447 11.353872 2.922609 2.521632 2.522024 1.524416 1.524444 0.000000 2.773873 7.939203 1.462630 2.408981 2.408876 3.773169 3.772942 4.291419 0.000000 2.410739 6.475191 2.466919 3.771722 2.908478 4.937751 4.292481 5.218686 1.528596 0.000000 1.228953 5.604926 3.820848 4.936319 4.308547 6.258734 5.760001 6.624245 2.529749 1.521709 0.000000 2.351499 4.112173 5.057203 6.298872 5.346098 7.525908 6.721694 7.770957 3.917063 2.593592 1.492753 0.000000 3.573743 3.658439 5.232175 6.620832 5.300257 7.648642 6.499558 7.727970 4.401444 2.885700 2.467557 1.375864 0.000000 2.754782 3.658443 6.262718 7.401841 6.608247 8.715230 8.029517 9.021360 4.996500 3.843926 2.467607 1.376177 2.415992 0.000000 4.961185 1.360825 7.581956 8.920264 7.663137 10.025739 8.887449 10.123936 6.595924 5.151260 4.244102 2.751348 2.416159 2.416025 0.000000 4.732117 2.386628 6.595397 8.000446 6.581752 8.982840 7.702443 9.000738 5.796245 4.279675 3.746602 2.382598 1.394878 2.789698 1.394994 0.000000 4.148594 2.386718 7.439561 8.657991 7.674511 9.906924 9.031024 10.133095 6.260207 4.976490 3.746759 2.382944 2.789934 1.394925 1.394951 2.416118 0.000000 7.218912 1.426915 9.303258 10.709794 9.291107 11.640214 10.305000 11.652890 8.527084 7.018911 6.382673 4.928644 4.153319 4.750630 2.378243 2.783567 3.614834 0.000000 8.455763 2.398560 10.744619 12.131337 10.787985 13.079812 11.802027 13.138811 9.929514 8.441144 7.714639 6.249583 5.601099 5.868233 3.609445 4.257034 4.602834 1.521016 0.000000 9.565411 3.755213 11.444310 12.848042 11.463012 13.672704 12.335827 13.702618 10.772025 9.276732 8.730284 7.316668 6.493236 7.115848 4.837715 5.180068 5.941893 2.517059 1.518123 0.000000 4.995178 10.403877 2.111171 1.096861 3.376528 2.140637 3.887447 3.454618 2.646230 4.038390 5.028436 6.421723 6.857301 7.436037 9.073162 8.233909 8.721851 10.880049 12.243974 12.964720 0.000000 5.050773 10.544088 2.124609 1.098063 2.716638 2.160996 3.323268 2.819594 2.673248 4.119658 5.112266 6.530412 6.982461 7.541194 9.206347 8.369549 8.841169 11.129008 12.560245 13.369920 1.767526 0.000000 4.876862 9.170892 2.127263 2.722972 1.097890 3.330626 2.163058 2.825902 2.673404 3.300871 4.473257 5.562677 5.671162 6.718092 7.922990 6.945797 7.824162 9.692331 11.193514 11.968920 3.724564 2.553095 0.000000 4.765874 8.021927 2.135033 3.389065 1.093027 3.876380 2.097016 3.424412 2.696646 2.569585 3.961158 4.744718 4.485180 6.056978 6.838531 5.688366 6.995006 8.349381 9.857595 10.500066 4.224537 3.735057 1.769190 0.000000 7.193734 12.289470 3.416582 2.161721 3.880638 1.095856 3.453242 2.156742 4.565029 5.859107 7.089706 8.423858 8.639776 9.555456 10.990476 9.992674 10.794295 12.665163 14.095488 14.711891 2.481166 2.457627 4.123767 4.905502 0.000000 6.799774 11.267340 2.767554 2.160454 3.342254 1.097465 2.814063 2.154683 4.095463 5.085779 6.451573 7.629407 7.642902 8.854484 10.022903 8.931956 9.988479 11.486255 12.892917 13.385870 2.434958 3.063682 4.032130 4.133301 1.762577 0.000000 6.667679 9.929376 2.768339 3.342450 2.161240 2.814145 1.097572 2.154361 4.096367 4.415928 5.934724 6.779310 6.405156 8.132083 8.799620 7.545043 9.057322 10.029407 11.498592 11.915729 4.148055 4.026649 3.065295 2.389838 3.819118 2.681024 0.000000 6.992547 10.282384 3.416797 3.880078 2.162274 3.452826 1.095989 2.156008 4.565424 4.914928 6.326863 7.168596 6.846042 8.467345 9.165558 7.959238 9.390446 10.504209 12.014914 12.531051 4.915219 4.115481 2.458025 2.428546 4.281248 3.818899 1.762589 0.000000 7.142156 11.710446 3.374087 2.827951 2.828385 2.154721 2.154745 1.096839 4.547592 5.566101 6.863038 8.058664 8.119856 9.244436 10.464483 9.405808 10.392304 12.112289 13.612594 14.260353 3.813980 2.684575 2.691749 3.788958 2.442748 3.056000 3.055752 2.441900 0.000000 8.061516 12.164835 3.895599 3.470077 3.470464 2.161382 2.161573 1.095506 5.313459 6.168174 7.615344 8.707536 8.563630 9.990213 10.970992 9.790912 11.060457 12.373006 13.853255 14.328432 4.277847 3.827826 3.833475 4.238925 2.520573 2.445495 2.444847 2.519797 1.763728 0.000000 2.692906 8.236344 2.122404 2.695229 2.685925 4.120875 4.114399 4.508470 1.098432 2.167285 2.761616 4.186247 4.839885 5.110528 6.888064 6.207999 6.421364 8.963694 10.366326 11.310919 3.041360 2.490546 2.480403 3.077799 4.774882 4.681807 4.676733 4.765954 4.497046 5.591785 0.000000 2.696240 8.196167 2.100875 2.613313 3.361987 4.034072 4.570841 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9.115120 0.000000 5.050898 10.433125 1.487748 0.000000 5.116624 9.405094 1.486440 2.451302 0.000000 6.507089 11.498665 2.501280 1.542070 2.928880 0.000000 6.561315 10.547073 2.502026 2.928959 1.542241 2.529406 0.000000 7.158106 11.766173 2.954080 2.539805 2.541180 1.545238 1.545195 0.000000 2.798886 8.123598 1.485020 2.456007 2.474697 3.825942 3.839579 4.361867 0.000000 2.439872 6.659758 2.509250 3.809143 3.114071 4.977556 4.453239 5.352745 1.539065 0.000000 1.270031 5.730749 3.867017 4.964528 4.558899 6.282761 5.959173 6.782491 2.559068 1.532618 0.000000 2.405550 4.236141 5.105794 6.324491 5.624601 7.541322 6.948198 7.947754 3.946590 2.606195 1.496947 0.000000 3.703393 3.752497 5.392658 6.760772 5.684666 7.775976 6.832922 8.016108 4.536500 3.009397 2.562935 1.419311 0.000000 2.831828 3.674507 6.356681 7.465609 6.940844 8.767622 8.313197 9.250720 5.072893 3.904789 2.514953 1.426216 2.443211 0.000000 5.080885 1.395424 7.748701 9.053313 8.082837 10.148809 9.267900 10.444538 6.731309 5.278214 4.340110 2.843873 2.442750 2.441333 0.000000 4.871291 2.492425 6.776565 8.155718 6.999837 9.127154 8.079679 9.325884 5.945687 4.418845 3.854092 2.466003 1.409702 2.828982 1.419870 0.000000 4.231532 2.380721 7.563078 8.744077 8.052318 9.983025 9.365919 10.405453 6.358066 5.066976 3.812490 2.461074 2.823350 1.399863 1.421586 2.461447 0.000000 7.502227 1.478447 9.667820 11.052525 9.822520 11.978059 10.819080 12.131393 8.848710 7.325625 6.643864 5.166001 4.316321 4.908635 2.469019 2.907611 3.743551 0.000000 8.814142 2.420073 11.181203 12.554237 11.344365 13.497128 12.345851 13.661346 10.324671 8.812668 8.044587 6.550595 5.809020 6.093541 3.735532 4.408227 4.788355 1.530103 0.000000 10.043769 3.811721 12.012419 13.423065 12.068189 14.244889 12.937178 14.313581 11.294753 9.759113 9.166953 7.698923 6.764184 7.423956 4.996418 5.362699 6.188050 2.541778 1.544432 0.000000 4.812670 10.381310 2.111918 1.106056 3.397003 2.184672 3.927346 3.501206 2.632420 3.952321 4.885478 6.264844 6.826870 7.298615 9.005510 8.208169 8.598372 11.078661 12.551217 13.480644 0.000000 5.188114 10.885641 2.163105 1.123444 2.753131 2.183146 3.357740 2.826431 2.766393 4.255359 5.275717 6.703681 7.261546 7.762085 9.494265 8.669282 9.086216 11.576430 13.065931 13.987197 1.794646 0.000000 5.248173 9.848063 2.157899 2.749123 1.124183 3.358957 2.185774 2.831070 2.777005 3.607097 4.869524 6.007106 6.213341 7.226341 8.519974 7.529428 8.382072 10.342389 11.842989 12.620799 3.745662 2.572415 0.000000 4.945334 8.540312 2.119751 3.402879 1.105473 3.927366 2.177827 3.497637 2.676273 2.728143 4.166545 5.002699 4.870949 6.361187 7.260233 6.117533 7.360119 8.877507 10.395769 11.072076 4.216919 3.755217 1.793289 0.000000 7.182038 12.458072 3.450737 2.176447 3.927389 1.107169 3.499740 2.196695 4.625162 5.899688 7.107343 8.430082 8.760644 9.592776 11.096508 10.126079 10.850459 12.989184 14.501259 15.282718 2.521773 2.482272 4.170449 4.971419 0.000000 6.685165 11.286295 2.768189 2.167706 3.341037 1.107340 2.811880 2.181194 4.104681 5.025375 6.347222 7.493566 7.611847 8.747063 9.972282 8.908580 9.895118 11.692479 13.202548 13.892521 2.481116 3.092167 4.044287 4.155322 1.788398 0.000000 6.745149 10.274218 2.773352 3.345962 2.168626 2.813310 1.107345 2.180390 4.122629 4.487164 6.017421 6.873457 6.603923 8.275558 9.036797 7.784996 9.248264 10.450007 11.971965 12.488655 4.160241 4.047116 3.094800 2.475920 3.835844 2.642713 0.000000 7.264804 10.910993 3.450536 3.925632 2.176099 3.499596 1.107319 2.196491 4.642963 5.125964 6.608431 7.499607 7.280474 8.867175 9.677405 8.454544 9.856012 11.099374 12.610490 13.127293 4.969947 4.166262 2.484080 2.511262 4.357424 3.835840 1.788357 0.000000 7.329621 12.213685 3.381097 2.825239 2.828520 2.180685 2.180802 1.109931 4.601670 5.726244 7.074321 8.307075 8.481872 9.554330 10.875386 9.814537 10.752782 12.644019 14.168090 14.869550 3.837436 2.653123 2.660172 3.835632 2.501599 3.093969 3.093345 2.500269 0.000000 8.197405 12.584458 3.951443 3.505385 3.506142 2.194838 2.194464 1.106603 5.401198 6.310062 7.772451 8.881478 8.850041 10.213902 11.290894 10.116473 11.329337 12.863967 14.392152 14.963800 4.350386 3.841043 3.846075 4.344448 2.559648 2.507932 2.504964 2.560166 1.781832 0.000000 2.840961 8.428186 2.170589 2.865008 2.711689 4.287076 4.182824 4.640561 1.118459 2.185789 2.861673 4.262237 4.981266 5.249839 7.044220 6.360015 6.564264 9.223244 10.670348 11.688950 3.177457 2.721504 2.543087 2.949127 4.981484 4.797971 4.705080 4.824035 4.615450 5.735938 0.000000 2.578335 8.342772 2.110409 2.553917 3.403962 4.000602 4.609062 4.871492 1.104538 2.156578 2.704458 4.146329 4.929708 5.097077 6.955305 6.309381 6.432562 9.168891 10.606703 11.647999 2.248639 2.905633 3.703342 3.722098 4.629965 4.204619 4.816050 5.517790 5.135404 5.876250 1.776624 0.000000 3.149470 6.619259 2.651808 3.945596 3.370288 4.895435 4.433123 5.357427 2.161701 1.109095 2.170451 2.884065 2.954806 4.227559 5.282837 4.295676 5.251835 7.155037 8.655894 9.513610 3.994342 4.642109 4.134112 2.968791 5.857738 4.697872 4.196203 5.184488 5.928968 6.199380 3.089437 2.551419 0.000000 3.168712 6.551755 2.862231 4.286358 2.903364 5.314624 4.242909 5.371382 2.199704 1.108234 2.158416 2.834535 2.894300 4.177499 5.216955 4.230689 5.191842 7.089110 8.590277 9.451096 4.669333 4.638614 3.322331 2.188511 6.304152 5.423881 4.331366 4.699296 5.689289 6.301687 2.520188 3.089218 1.771636 0.000000 4.061648 4.643094 4.753345 6.183979 4.910440 7.051353 5.931455 7.185771 4.159720 2.643036 2.802113 2.185624 1.095063 3.442920 3.427610 2.158571 3.918325 4.959124 6.486693 7.262236 6.361798 6.756529 5.546853 4.037203 8.083431 6.845962 5.633109 6.347398 7.712207 7.960125 4.708251 4.702381 2.402295 2.352276 0.000000 2.469224 4.556012 6.497199 7.445897 7.195755 8.842257 8.627856 9.424354 5.101518 4.203808 2.679505 2.166584 3.425973 1.094937 3.442400 3.923659 2.176510 5.880962 6.964322 8.357458 7.190680 7.638718 7.375931 6.753549 9.576566 8.900515 8.682877 9.231983 9.649078 10.431788 5.156501 4.964450 4.660416 4.621944 4.337299 0.000000 5.833094 2.784110 7.222959 8.646938 7.309375 9.478513 8.238763 9.568412 6.574330 5.036477 4.729997 3.449900 2.169069 3.922579 2.194153 1.093659 3.459188 2.601449 4.121925 4.793241 8.770329 9.219671 7.907649 6.354818 10.518091 9.193328 7.851069 8.531592 10.114907 10.275934 7.041939 7.021886 4.780927 4.718170 2.471837 5.017153 0.000000 4.902561 2.559172 8.521895 9.642749 9.052004 10.929526 10.397621 11.397495 7.255433 6.045963 4.696967 3.461622 3.917164 2.182846 2.168563 3.441853 1.094117 4.035677 4.768075 6.269849 9.441836 9.938406 9.330650 8.390703 11.759291 10.861332 10.306256 10.895514 11.711765 12.341362 7.397936 7.249543 6.268486 6.209609 5.012008 2.538128 4.351139 0.000000 7.546283 2.123651 9.438172 10.870468 9.429056 11.757764 10.397986 11.774233 8.680448 7.155550 6.609468 5.182996 4.205163 5.108063 2.760463 2.856838 4.084158 1.110010 2.189649 2.812460 11.006591 11.353047 9.904016 8.428198 12.798005 11.523026 10.069316 10.577394 12.247856 12.493776 8.991256 9.127316 7.052490 6.756939 4.716727 6.119266 2.362154 4.510803 0.000000 7.527538 2.123709 9.390533 10.759068 9.602638 11.596343 10.500340 11.794463 8.678933 7.152977 6.599158 5.174809 4.198645 5.099764 2.756301 2.852290 4.078067 1.109964 2.188733 2.809339 10.751897 11.376541 10.228444 8.679271 12.608260 11.217724 10.031072 10.828139 12.390951 12.470642 9.179277 8.964436 6.818396 6.985684 4.709439 6.109768 2.359779 4.505494 1.804788 0.000000 8.944081 2.631651 11.530259 12.902857 11.649000 13.915429 12.725981 14.044778 10.593582 9.109276 8.253722 6.766878 6.153408 6.179869 3.963878 4.797105 4.840010 2.158181 1.105735 2.189397 12.925905 13.330929 12.053198 10.696287 14.912349 13.700583 12.438217 12.952727 14.476559 14.821020 10.829573 10.898155 9.082058 8.840601 6.900168 6.972610 4.643394 4.673072 2.520581 3.091623 0.000000 8.925286 2.629031 11.489589 12.808147 11.785733 13.779251 12.806707 14.059538 10.589731 9.104794 8.242688 6.757844 6.146777 6.169792 3.958285 4.792442 4.831566 2.157603 1.105791 2.189203 12.710501 13.348036 12.314872 10.890288 14.750075 13.446800 12.406211 13.153559 14.593877 14.800069 10.981014 10.761401 8.902063 9.011694 6.893412 6.960844 4.641049 4.664335 3.091820 2.520121 1.776709 0.000000 10.158137 4.162332 11.906084 13.352449 11.826279 14.135920 12.659283 14.086313 11.243802 9.710710 9.222055 7.788030 6.767858 7.633446 5.214931 5.405153 6.470759 2.818114 2.204152 1.106249 13.500506 13.884067 12.342421 10.789699 15.197394 13.822924 12.240555 12.759226 14.610606 14.718230 11.589159 11.695897 9.511681 9.282380 7.170866 8.603738 4.730907 6.651764 2.635137 3.186762 2.555481 3.116246 0.000000 10.967542 4.608610 13.081224 14.484004 13.152029 15.326494 14.036269 15.409555 12.329298 10.798103 10.143257 8.660403 7.792977 8.277217 5.889456 6.384732 6.980556 3.501380 2.192297 1.104027 14.520180 15.037856 13.688799 12.157891 16.358378 14.973412 13.591665 14.224344 15.958606 16.065390 12.704776 12.656309 10.568380 10.506066 8.333832 9.156564 5.871353 6.924059 3.822719 3.818541 2.532198 2.530132 1.784174 0.000000 10.138630 4.158920 11.862572 13.256528 11.957865 13.996980 12.736771 14.096982 11.236563 9.702870 9.208956 7.777100 6.758312 7.622864 5.208199 5.397618 6.462429 2.815206 2.203988 1.106256 13.289363 13.896881 12.595884 10.979274 15.033172 13.565682 12.203527 12.960163 14.723558 14.692753 11.728278 11.564306 9.335047 9.442821 7.160463 8.592028 4.724720 6.644304 3.186320 2.628485 3.116292 2.556751 1.788370 1.784112 0.000000 0.8047376 0.0899236 0.0823308 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 14535 NPrTT= 72885 LenC2= 11131 LenP2D= 34594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 235 235 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.386186731979 -866.538700295488 -0.152513563509 -866.713925473343 -0.175225177855 -863.597860138422 3.116065334921 -866.469043420337 -2.871183281914 -866.794045071008 -0.325001650671 -866.811194289064 -0.017149218056 -866.812202993321 -0.001008704257 -866.812562741430 -0.000359748110 -866.812570879588 -0.000008138157 -866.812400596821 0.000170282766 -866.812400529019 0.000000067802 -866.812401104758 -0.000000575738 -866.812401160569 -0.000000055812 -866.812401212503 -0.000000051934 -866.812401215166 -0.000000002663 -866.812401215212 -0.000000000046 -866.812401215259 -0.000000000047 -866.812401215 18 8.637965734915e+02 -4.953370853362e+03 1.755273930708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.49678773e-01 1.52921612e+00 -3.49333336e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019854555 -0.053898015 0.004419177 0.021050816 -0.025616523 -0.004326516 0.004728051 0.005600202 0.003631148 -0.004147231 0.008461554 0.009112204 -0.005595005 0.017148460 0.004509972 -0.003111376 -0.000431987 0.001785528 -0.003665671 0.001894332 -0.001986780 -0.002996450 0.002520512 -0.000429203 0.009240368 0.001847972 0.006994463 0.000518576 -0.014343981 0.000132056 0.014445643 0.033354735 0.000331027 -0.054759776 -0.003397985 0.006005550 0.020774940 0.024661663 -0.003477327 0.030095001 -0.015171870 -0.003719317 -0.007498611 0.006506083 -0.000896350 -0.013903998 0.016860198 0.000181490 0.005621749 -0.018607418 -0.001963666 0.015493333 0.016860766 0.005857037 0.003044188 -0.007064363 -0.004941389 0.002207750 0.003608185 0.001167114 0.004261750 -0.004427338 0.004446898 -0.005194017 -0.009659908 -0.010815074 -0.003618905 -0.009125218 -0.012140525 0.009185776 -0.003020964 0.001165488 -0.006248702 -0.004226642 0.002167607 0.003221718 0.002732644 0.005044448 0.003338533 0.002564432 0.005075214 0.001446773 0.003334977 -0.007070930 -0.003179537 -0.004310047 -0.006370796 -0.005414557 0.005254686 0.000074759 -0.000783433 -0.009113887 -0.009384736 -0.001418531 -0.002794841 0.003897435 0.000305837 0.008004092 0.001552783 0.000201123 0.008994669 -0.003627100 -0.007092556 0.001083041 0.000652389 -0.007076799 -0.003227796 0.001201736 0.005108322 0.004289435 -0.000472086 0.006273373 -0.001434427 -0.000400612 -0.001488953 0.008961678 -0.003972191 -0.007396288 0.001499618 0.003918272 0.002595685 -0.001811541 -0.006006198 -0.001543289 -0.005351266 0.003957564 -0.000008027 0.006690151 -0.003639880 0.005841841 0.001071530 0.001953994 -0.003004880 0.003230400 0.006405324 0.054759776 0.010733697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.837721137605 -866.837769306327 -0.000048168722 -866.837769315898 -0.000000009571 -866.837769489026 -0.000000173128 -866.837769505444 -0.000000016418 -866.837769516185 -0.000000010741 -866.837769516453 -0.000000000268 -866.837769516451 0.000000000002 -866.837769516 8 8.623652891522e+02 -4.889569480050e+03 1.724315905074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801715 -18.742487 -13.978696 -9.980173 -9.977450 -9.962561 -9.921558 -9.917131 -9.913910 -9.911726 -9.910367 -9.909288 -9.908138 -9.907584 -9.907227 -9.898486 -9.897869 -9.885536 -9.885328 -9.883473 -0.978419 -0.936871 -0.831403 -0.785771 -0.730853 -0.718606 -0.696381 -0.687470 -0.674014 -0.669580 -0.632931 -0.593312 -0.566291 -0.559640 -0.552134 -0.538906 -0.526396 -0.494677 -0.482800 -0.480420 -0.445145 -0.442668 -0.431383 -0.418322 -0.411387 -0.405076 -0.393695 -0.390855 -0.390368 -0.383026 -0.382156 -0.371219 -0.364239 -0.359801 -0.348282 -0.345442 -0.339389 -0.332060 -0.328686 -0.324122 -0.322640 -0.311269 -0.306348 -0.302081 -0.294560 -0.293115 -0.285599 -0.277745 -0.274516 -0.264499 -0.262417 -0.236875 -0.204252 -0.194575 -0.155842 -0.083984 -0.045941 0.003485 0.041299 0.071847 0.083005 0.086665 0.094068 0.096172 0.106154 0.106962 0.108910 0.110474 0.115870 0.129202 0.131850 0.137701 0.142619 0.145252 0.148082 0.151237 0.156289 0.159935 0.165246 0.165789 0.166553 0.173476 0.178131 0.179986 0.186187 0.192303 0.201898 0.202523 0.205959 0.207374 0.208099 0.210269 0.210994 0.218269 0.219750 0.236246 0.239334 0.246955 0.254687 0.257516 0.263704 0.266502 0.268450 0.271682 0.280428 0.285280 0.288776 0.297540 0.303727 0.305269 0.313563 0.317097 0.320617 0.326635 0.331540 0.335018 0.347123 0.350038 0.354794 0.359391 0.365946 0.370380 0.373337 0.375237 0.385520 0.397202 0.402121 0.407473 0.414272 0.418312 0.425238 0.435577 0.438625 0.443628 0.447145 0.460321 0.468147 0.473501 0.479039 0.487160 0.494703 0.503519 0.513540 0.518981 0.527584 0.547124 0.560650 0.574672 0.594010 0.615736 0.620270 0.639503 0.658478 0.671428 0.688730 0.741204 0.754519 0.799219 0.813402 0.820754 0.821662 0.828177 0.848869 0.860247 0.869471 0.882120 0.906869 0.914634 0.928629 0.934312 0.942839 0.950834 0.960418 0.966307 0.985358 1.000860 1.014410 1.020679 1.029363 1.032480 1.042609 1.049679 1.057595 1.072907 1.093649 1.097194 1.101727 1.116209 1.123616 1.142838 1.151309 1.160777 1.165843 1.170942 1.181293 1.199207 1.214175 1.218582 1.260727 1.274244 1.314368 1.345398 1.353091 1.401320 1.439233 1.471678 1.495943 1.606775 1.682578 1.787030 22.309750 22.482631 22.498363 22.504830 22.565131 22.571432 22.583352 22.592251 22.595983 22.621982 22.643253 22.674652 22.678540 22.687304 22.694846 22.724537 22.780997 31.567533 41.552541 41.556448 29.115868 29.117215 22.049198 15.956005 15.956729 15.958964 15.954152 15.954002 15.953305 15.954402 15.954184 15.958260 15.957826 15.957648 15.958405 15.957845 15.954873 15.958786 15.957501 15.957689 2.533190 2.607839 1.689913 1.550084 1.486537 1.394065 1.590268 1.643351 1.536288 1.475535 1.569762 1.566427 1.467440 1.589739 1.421035 1.402796 1.466488 1.255165 1.183557 1.741537 0.983706 1.179959 1.423908 1.093209 1.237329 1.249620 1.169014 1.148841 1.188147 1.133511 1.203100 1.150722 1.391538 1.318560 1.181120 1.584899 1.391628 1.285294 1.393614 1.519742 1.438946 1.376680 1.379910 1.251553 1.134420 1.250690 1.929010 1.656514 1.112124 1.390215 1.406156 1.154233 1.765308 2.324697 1.670852 1.856417 1.388989 1.832392 1.963668 1.135105 1.155733 1.236412 1.223049 1.074135 1.355117 1.743156 1.067553 1.062360 1.117653 1.077850 1.256753 1.277679 1.636139 1.310665 1.321178 1.247778 1.249247 1.134924 1.381094 0.919446 1.376784 1.356893 1.375431 1.501369 1.466760 1.351624 1.325392 1.587735 1.284114 1.417672 1.224161 1.356988 1.510184 1.339484 1.133161 1.368531 1.478649 1.678279 1.477098 1.447180 1.451327 1.258848 1.637088 1.391378 1.580678 1.407644 1.321576 1.294432 1.307730 1.312868 1.362443 1.768698 1.430618 1.635449 1.493520 1.837089 1.562361 1.418805 1.724348 1.782091 1.637777 1.815104 1.619856 1.566467 1.975420 2.061281 1.967482 1.946431 1.582261 2.171718 2.350319 2.545707 1.895376 2.192197 1.548354 2.333860 2.107492 1.942866 2.345516 2.369158 2.405271 1.583116 2.548441 1.696955 2.416321 2.254751 2.183038 2.210048 2.437245 3.172188 2.031200 2.352208 2.135632 2.372747 1.930118 2.080969 2.283126 2.488579 2.434267 2.650926 2.536850 2.636943 2.884589 2.540676 2.911055 2.657520 2.833824 2.940588 2.849519 2.952811 2.948103 2.901966 2.965410 2.975904 2.898551 2.954786 2.993536 2.966420 2.491138 2.957708 3.064722 2.686923 2.606235 2.583776 2.564480 2.651277 2.645936 2.635166 2.859898 2.702302 2.587612 2.742006 2.893033 2.755374 2.720268 2.747213 2.737410 2.753456 2.692523 2.789198 2.724384 2.756740 2.715833 2.743542 2.911058 2.980846 3.228259 3.883803 5.080066 5.373687 57.409427 57.409145 57.410400 57.412003 57.407386 57.407832 57.399706 57.408301 57.404568 57.399824 57.377160 57.382262 57.382169 57.387150 57.384013 57.399070 57.381427 80.072238 105.843067 105.843467 8.623652891522D+02 PT3568.500S Fri Jun 9 00:46:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.205699 -0.237414 -0.041085 -0.379081 -0.357100 -0.407085 -0.421497 -0.409825 -0.378601 -0.549180 0.092857 0.317824 -0.349047 -0.354211 0.349061 -0.420593 -0.386660 -0.270046 -0.401272 -0.678881 0.219791 0.176797 0.179931 0.205585 0.195357 0.208838 0.208926 0.193195 0.194926 0.216585 0.201054 0.236675 0.249759 0.237539 0.259164 0.285769 0.253448 0.258355 0.206126 0.205528 0.222150 0.219569 0.211127 0.230751 0.210589 0.00000 -9.96256 -9.92156 -9.91713 -9.91391 -9.91173 -9.91037 -9.90929 -9.90814 -9.90758 -9.90723 -9.89849 -9.89787 -9.88554 -9.88533 -9.88347 -0.97842 -0.93687 -0.83140 -0.78577 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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 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13253 0.85916 0.97471 0.86938 1.32864 1.07594 0.96115 0.43943 0.23000 0.36111 1.13234 0.85934 0.94550 0.90742 1.04541 1.08702 1.29654 0.25443 0.26754 0.46121 1.15942 0.83084 0.83088 0.76821 0.92447 0.98330 1.09481 0.08499 0.15106 0.24703 1.17435 0.81419 0.73171 0.62438 0.81157 0.88661 0.92407 0.06420 0.13223 0.20331 1.17434 0.81420 0.73101 0.62874 0.92613 0.86262 0.83749 0.14346 0.09682 0.13039 1.17429 0.81422 0.72369 0.62395 0.89719 0.87364 0.88819 0.13761 0.10346 0.15606 1.17429 0.81423 0.72373 0.62452 0.86206 0.87951 0.91735 0.07117 0.14717 0.18564 1.17431 0.81428 0.72430 0.61282 0.87595 0.89161 0.88558 0.13303 0.15190 0.13379 1.17432 0.81415 0.72990 0.64089 0.82650 0.85716 0.94772 0.03282 0.08839 0.24196 1.17424 0.81409 0.72324 0.65341 0.87203 0.89632 0.92088 0.09623 0.17144 0.21345 1.17464 0.81373 0.78826 0.37128 0.92914 0.86340 0.66002 0.04605 0.06758 0.18557 1.17434 0.81386 0.74965 0.47794 0.90111 0.91133 0.80148 -0.08063 -0.27930 0.23935 1.17439 0.81392 0.75039 0.59362 0.93051 0.93394 0.74107 0.07185 0.09522 0.23798 1.17441 0.81400 0.75579 0.55343 0.91848 0.95937 0.72366 0.04809 0.17131 0.21753 1.17449 0.81399 0.78006 0.30745 0.77289 0.95998 0.78927 -0.01029 -0.12539 0.19367 1.17430 0.81407 0.74327 0.54338 0.91084 0.92718 0.80417 0.01174 0.15803 0.28510 1.17434 0.81407 0.74769 0.56491 0.93969 0.90859 0.78217 0.09513 0.10615 0.24751 1.17444 0.81415 0.74828 0.61791 0.90208 0.71411 0.96162 0.08395 0.05557 0.18599 1.17427 0.81425 0.72460 0.61761 0.84551 0.88370 0.93805 0.07575 0.10643 0.21413 1.17425 0.81441 0.72392 0.68576 0.91501 0.86936 0.92007 0.22083 0.14176 0.21175 0.51731 0.26769 0.51036 0.32214 0.50962 0.32185 0.51984 0.27921 0.51395 0.29463 0.51225 0.28479 0.51227 0.28519 0.51405 0.29600 0.51305 0.29780 0.51570 0.27200 0.51065 0.29536 0.51312 0.25408 0.50443 0.24607 0.51036 0.25682 0.51796 0.23661 0.50956 0.21118 0.51619 0.23607 0.51128 0.23386 0.51411 0.28060 0.51409 0.28031 0.51175 0.26750 0.51169 0.26747 0.51023 0.27933 0.51037 0.25968 0.51021 0.27928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.232062 -0.256751 -0.075021 -0.366644 -0.345211 -0.392313 -0.399676 -0.397556 -0.353805 -0.535315 0.100329 0.290876 -0.342897 -0.336075 0.343880 -0.372080 -0.380246 -0.258100 -0.394288 -0.677111 0.215005 0.167499 0.168538 0.200944 0.191417 0.202957 0.202539 0.189954 0.189152 0.212296 0.193994 0.232807 0.249498 0.232818 0.245426 0.279259 0.247745 0.254865 0.205287 0.205599 0.220744 0.220837 0.210437 0.229947 0.210505 0.00000 9.14601017e-01 1.75517179e+00 -1.44130485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3247 4.4612 -0.3663 5.0439 -99.3921 -124.8301 -123.2118 6.5419 2.9167 -0.5474 16.4192 -9.0187 -7.4005 6.5419 2.9167 -0.5474 100.4996 -2.9361 -23.9226 39.5104 43.0295 -4.6286 2.3578 -6.8060 -6.2026 7.3854 -14080.3581 -1740.0630 -326.3616 254.7627 -163.9041 -175.8794 19.8602 -211.9161 22.4715 -2720.2893 -2588.3888 -331.9698 9.4075 -73.2741 -14.2295 0 -866.8377695 8.357E-9 2.43E-5 12.2072721,-6.7052161,-5.502056,4.8637568,2.1684762,-0.4069718 C01 [X(C17H25N1O2)] 0.914601 1.7551718 -0.1441305 @ -0.000026412 -0.000063770 -0.000009423 -0.000002376 -0.000036581 -0.000004871 0.000026338 0.000021457 0.000033376 -0.000053450 -0.000005403 -0.000012197 -0.000016254 0.000020621 -0.000007058 0.000023001 -0.000045067 0.000004625 0.000024025 -0.000020140 -0.000031391 -0.000022322 0.000028779 0.000010523 0.000023405 0.000005849 -0.000016480 -0.000050183 -0.000076070 0.000016224 0.000090306 0.000138542 0.000019820 -0.000049284 -0.000001686 -0.000001152 0.000015872 0.000000126 -0.000006502 0.000073796 -0.000022778 0.000003908 -0.000033675 0.000020565 -0.000003577 -0.000000301 -0.000012606 -0.000000238 -0.000037203 -0.000011002 0.000005825 -0.000013394 0.000078291 -0.000002647 0.000007884 -0.000007328 -0.000008851 -0.000002447 0.000010249 0.000008393 0.000007956 0.000005156 -0.000004457 0.000017635 0.000001109 0.000006874 0.000004551 -0.000003582 0.000010028 -0.000025698 0.000005542 0.000000665 0.000016039 0.000005074 0.000004057 -0.000005305 0.000004004 -0.000002802 -0.000008153 -0.000002411 -0.000002327 -0.000001169 -0.000000152 0.000017363 0.000009290 -0.000010870 0.000000769 0.000001891 -0.000016169 -0.000008917 -0.000004481 -0.000014890 0.000003038 0.000003774 0.000010468 -0.000000370 0.000018777 0.000006922 -0.000006229 0.000002680 0.000001105 0.000001282 -0.000002127 -0.000010635 0.000003337 -0.000017787 0.000010475 0.000000562 0.000011390 -0.000005681 -0.000003504 0.000007026 0.000013040 0.000001039 -0.000000153 -0.000017437 0.000001760 0.000003148 -0.000014054 -0.000006911 0.000000791 0.000008619 0.000007868 -0.000008503 0.000010831 -0.000003254 -0.000003928 -0.000002666 0.000002800 -0.000010204 -0.000000203 -0.000010879 0.000005231 -0.000005639 -0.000010100 250.18739999999985 AuxInfo=1/0/N:20,19,8,6,7,13,14,16,17,10,4,5,9,18,12,15,11,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000070864 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,8,6,7,13,14,16,17,10,4,5,9,18,12,15,11,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6531.inp" -scrdir="/scratch/" chk=000070864-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 000070864 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000058 0.065756 0.025765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.335445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.0505213122 250 580 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,8,6,7,13,14,16,17,10,4,5,9,18,12,15,11,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422098 0.000000 4.259319 9.115120 0.000000 5.050897 10.433124 1.487748 0.000000 5.116624 9.405094 1.486440 2.451302 0.000000 6.507089 11.498665 2.501280 1.542070 2.928879 0.000000 6.561315 10.547073 2.502027 2.928959 1.542242 2.529406 0.000000 7.158105 11.766172 2.954080 2.539805 2.541180 1.545237 1.545195 0.000000 2.798886 8.123598 1.485020 2.456008 2.474697 3.825942 3.839580 4.361868 0.000000 2.439871 6.659759 2.509250 3.809143 3.114071 4.977556 4.453239 5.352744 1.539064 0.000000 1.270030 5.730749 3.867017 4.964528 4.558899 6.282761 5.959173 6.782491 2.559067 1.532618 0.000000 2.405550 4.236141 5.105793 6.324490 5.624601 7.541321 6.948198 7.947754 3.946590 2.606195 1.496947 0.000000 3.703393 3.752497 5.392657 6.760771 5.684666 7.775976 6.832922 8.016108 4.536499 3.009398 2.562935 1.419311 0.000000 2.831829 3.674507 6.356681 7.465609 6.940844 8.767622 8.313197 9.250720 5.072893 3.904789 2.514954 1.426217 2.443212 0.000000 5.080886 1.395424 7.748701 9.053313 8.082837 10.148809 9.267900 10.444538 6.731309 5.278215 4.340111 2.843874 2.442751 2.441333 0.000000 4.871292 2.492424 6.776565 8.155718 6.999838 9.127154 8.079679 9.325884 5.945687 4.418846 3.854093 2.466004 1.409702 2.828983 1.419871 0.000000 4.231533 2.380720 7.563078 8.744077 8.052318 9.983025 9.365919 10.405453 6.358066 5.066977 3.812491 2.461074 2.823350 1.399863 1.421586 2.461446 0.000000 7.502227 1.478447 9.667820 11.052525 9.822520 11.978058 10.819079 12.131393 8.848709 7.325625 6.643865 5.166002 4.316321 4.908634 2.469018 2.907611 3.743550 0.000000 8.814142 2.420074 11.181203 12.554237 11.344365 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4.609062 4.871492 1.104538 2.156578 2.704457 4.146328 4.929707 5.097077 6.955305 6.309381 6.432562 9.168890 10.606702 11.647998 2.248639 2.905634 3.703342 3.722098 4.629966 4.204619 4.816050 5.517790 5.135405 5.876250 1.776625 0.000000 3.149471 6.619259 2.651808 3.945596 3.370288 4.895435 4.433123 5.357427 2.161701 1.109095 2.170451 2.884065 2.954805 4.227560 5.282838 4.295676 5.251835 7.155037 8.655894 9.513609 3.994341 4.642109 4.134112 2.968790 5.857739 4.697872 4.196202 5.184487 5.928968 6.199379 3.089437 2.551419 0.000000 3.168712 6.551755 2.862231 4.286358 2.903364 5.314624 4.242909 5.371382 2.199704 1.108235 2.158416 2.834535 2.894300 4.177500 5.216955 4.230689 5.191842 7.089110 8.590276 9.451095 4.669333 4.638614 3.322331 2.188511 6.304152 5.423881 4.331365 4.699296 5.689289 6.301687 2.520188 3.089218 1.771636 0.000000 4.061648 4.643094 4.753345 6.183979 4.910440 7.051353 5.931455 7.185771 4.159720 2.643037 2.802114 2.185625 1.095063 3.442920 3.427610 2.158571 3.918325 4.959124 6.486693 7.262235 6.361798 6.756529 5.546854 4.037203 8.083431 6.845962 5.633108 6.347398 7.712207 7.960125 4.708251 4.702380 2.402295 2.352276 0.000000 2.469225 4.556012 6.497199 7.445897 7.195755 8.842257 8.627857 9.424354 5.101518 4.203808 2.679506 2.166584 3.425973 1.094936 3.442400 3.923659 2.176509 5.880962 6.964321 8.357457 7.190681 7.638719 7.375931 6.753549 9.576567 8.900516 8.682877 9.231983 9.649079 10.431788 5.156501 4.964450 4.660417 4.621945 4.337299 0.000000 5.833094 2.784110 7.222959 8.646938 7.309376 9.478514 8.238764 9.568413 6.574330 5.036478 4.729998 3.449902 2.169070 3.922580 2.194154 1.093659 3.459188 2.601449 4.121925 4.793241 8.770329 9.219671 7.907650 6.354818 10.518092 9.193329 7.851069 8.531592 10.114907 10.275935 7.041939 7.021886 4.780928 4.718170 2.471838 5.017153 0.000000 4.902561 2.559171 8.521894 9.642748 9.052004 10.929526 10.397620 11.397495 7.255432 6.045963 4.696967 3.461622 3.917164 2.182845 2.168562 3.441852 1.094116 4.035677 4.768075 6.269848 9.441835 9.938405 9.330650 8.390702 11.759291 10.861332 10.306255 10.895513 11.711765 12.341362 7.397936 7.249543 6.268486 6.209609 5.012008 2.538127 4.351139 0.000000 7.546284 2.123651 9.438172 10.870468 9.429057 11.757764 10.397986 11.774233 8.680448 7.155550 6.609469 5.182997 4.205163 5.108064 2.760463 2.856838 4.084158 1.110009 2.189648 2.812460 11.006590 11.353047 9.904017 8.428198 12.798006 11.523026 10.069316 10.577394 12.247856 12.493776 8.991256 9.127316 7.052490 6.756939 4.716727 6.119265 2.362153 4.510803 0.000000 7.527538 2.123709 9.390533 10.759068 9.602639 11.596343 10.500340 11.794463 8.678933 7.152978 6.599158 5.174809 4.198646 5.099765 2.756301 2.852290 4.078067 1.109964 2.188733 2.809338 10.751897 11.376541 10.228444 8.679271 12.608260 11.217724 10.031071 10.828139 12.390951 12.470642 9.179277 8.964436 6.818396 6.985685 4.709439 6.109767 2.359779 4.505493 1.804788 0.000000 8.944081 2.631651 11.530259 12.902857 11.649000 13.915429 12.725981 14.044778 10.593581 9.109276 8.253722 6.766878 6.153408 6.179868 3.963877 4.797105 4.840009 2.158181 1.105736 2.189398 12.925904 13.330929 12.053198 10.696286 14.912349 13.700583 12.438216 12.952726 14.476558 14.821020 10.829572 10.898154 9.082058 8.840600 6.900167 6.972609 4.643393 4.673071 2.520581 3.091623 0.000000 8.925287 2.629031 11.489590 12.808148 11.785733 13.779251 12.806708 14.059538 10.589731 9.104795 8.242689 6.757845 6.146778 6.169792 3.958285 4.792442 4.831566 2.157604 1.105792 2.189202 12.710502 13.348036 12.314873 10.890288 14.750075 13.446801 12.406210 13.153559 14.593878 14.800069 10.981014 10.761401 8.902064 9.011695 6.893412 6.960844 4.641049 4.664335 3.091821 2.520121 1.776710 0.000000 10.158137 4.162332 11.906083 13.352448 11.826279 14.135919 12.659283 14.086312 11.243801 9.710710 9.222056 7.788030 6.767858 7.633445 5.214930 5.405152 6.470758 2.818114 2.204151 1.106249 13.500505 13.884066 12.342421 10.789698 15.197394 13.822923 12.240554 12.759226 14.610606 14.718230 11.589158 11.695897 9.511681 9.282379 7.170865 8.603737 4.730906 6.651764 2.635136 3.186761 2.555481 3.116246 0.000000 10.967543 4.608610 13.081223 14.484004 13.152030 15.326494 14.036269 15.409555 12.329298 10.798104 10.143258 8.660404 7.792977 8.277217 5.889456 6.384732 6.980556 3.501380 2.192297 1.104027 14.520180 15.037855 13.688800 12.157891 16.358379 14.973412 13.591665 14.224343 15.958606 16.065390 12.704775 12.656309 10.568380 10.506066 8.333832 9.156563 5.871353 6.924059 3.822719 3.818541 2.532199 2.530132 1.784174 0.000000 10.138631 4.158921 11.862572 13.256528 11.957866 13.996980 12.736771 14.096982 11.236563 9.702871 9.208956 7.777101 6.758312 7.622864 5.208198 5.397618 6.462429 2.815207 2.203988 1.106257 13.289363 13.896881 12.595885 10.979274 15.033173 13.565682 12.203527 12.960162 14.723559 14.692753 11.728278 11.564306 9.335047 9.442822 7.160463 8.592028 4.724720 6.644304 3.186321 2.628485 3.116292 2.556750 1.788370 1.784113 0.000000 C17H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,8,6,7,13,14,16,17,10,4,5,9,18,12,15,11,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:6.3,7.3,8.3,9.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s18;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8047376 0.0899236 0.0823308 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= 14535 NPrTT= 72885 LenC2= 11131 LenP2D= 34594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.28D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 235 235 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.437478567126 -866.576382306344 -0.138903739219 -866.701774715479 -0.125392409134 -863.511488299710 3.190286415768 -866.471386660746 -2.959898361036 -866.817052492632 -0.345665831886 -866.834598726374 -0.017546233742 -866.836765451154 -0.002166724780 -866.837556374657 -0.000790923503 -866.837586354925 -0.000029980268 -866.837589950044 -0.000003595118 -866.837754463403 -0.000164513359 -866.837755140484 -0.000000677081 -866.837754869577 0.000000270907 -866.837755236004 -0.000000366428 -866.837755249307 -0.000000013303 -866.837755251015 -0.000000001708 -866.837755251253 -0.000000000238 -866.837755251248 0.000000000005 -866.837755251249 -0.000000000001 -866.837755251 20 8.623654136614e+02 -4.889569674300e+03 1.724315984075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130775. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.20D+02 1.74D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.43D+02 2.98D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.20D-01 7.41D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.67D-04 1.50D-03. 69 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.39D-08 1.78D-05. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.17D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 8.85D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 614 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.490 17.191 194.036 1.069 -0.518 127.471 456.110 48.165 374.540 -2.155 -7.646 213.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3280.700S Fri Jun 9 00:59:55 2017 -18.80172 -18.74249 -13.97870 -9.98017 -9.97745 -9.96256 -9.92156 -9.91713 -9.91391 -9.91172 -9.91036 -9.90929 -9.90814 -9.90758 -9.90722 -9.89848 -9.89787 -9.88553 -9.88533 -9.88347 -0.97842 -0.93687 -0.83140 -0.78577 -0.73085 -0.71860 -0.69638 -0.68747 -0.67401 -0.66958 -0.63293 -0.59331 -0.56629 -0.55964 -0.55213 -0.53891 -0.52640 -0.49467 -0.48280 -0.48042 -0.44514 -0.44267 -0.43138 -0.41832 -0.41138 -0.40508 -0.39369 -0.39086 -0.39037 -0.38302 -0.38215 -0.37122 -0.36424 -0.35980 -0.34828 -0.34544 -0.33939 -0.33206 -0.32868 -0.32412 -0.32264 -0.31127 -0.30635 -0.30208 -0.29456 -0.29311 -0.28560 -0.27774 -0.27452 -0.26450 -0.26242 -0.23688 -0.20425 -0.19457 -0.15584 -0.08398 -0.04594 0.00349 0.04130 0.07185 0.08301 0.08666 0.09407 0.09618 0.10615 0.10696 0.10891 0.11048 0.11587 0.12921 0.13185 0.13770 0.14262 0.14525 0.14808 0.15124 0.15629 0.15994 0.16525 0.16579 0.16655 0.17348 0.17813 0.17999 0.18619 0.19230 0.20190 0.20253 0.20596 0.20737 0.20811 0.21027 0.21100 0.21827 0.21975 0.23625 0.23934 0.24696 0.25470 0.25753 0.26370 0.26651 0.26846 0.27168 0.28043 0.28529 0.28878 0.29754 0.30373 0.30527 0.31356 0.31710 0.32062 0.32664 0.33155 0.33503 0.34713 0.35005 0.35480 0.35940 0.36595 0.37039 0.37334 0.37525 0.38554 0.39720 0.40213 0.40748 0.41428 0.41833 0.42524 0.43558 0.43864 0.44363 0.44716 0.46033 0.46815 0.47351 0.47905 0.48717 0.49470 0.50353 0.51355 0.51898 0.52759 0.54712 0.56065 0.57468 0.59401 0.61574 0.62027 0.63951 0.65848 0.67142 0.68873 0.74121 0.75452 0.79923 0.81340 0.82076 0.82166 0.82818 0.84888 0.86025 0.86947 0.88213 0.90687 0.91464 0.92863 0.93431 0.94284 0.95083 0.96042 0.96631 0.98536 1.00086 1.01442 1.02068 1.02936 1.03248 1.04259 1.04969 1.05760 1.07291 1.09365 1.09720 1.10173 1.11621 1.12362 1.14284 1.15131 1.16078 1.16585 1.17094 1.18130 1.19921 1.21418 1.21859 1.26073 1.27425 1.31436 1.34540 1.35309 1.40133 1.43923 1.47168 1.49594 1.60678 1.68258 1.78703 22.30975 22.48263 22.49836 22.50483 22.56513 22.57143 22.58336 22.59225 22.59598 22.62198 22.64326 22.67465 22.67854 22.68730 22.69485 22.72454 22.78100 31.56753 41.55254 41.55645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.232076 -0.256753 -0.075096 -0.366448 -0.345079 -0.392489 -0.399883 -0.397306 -0.353846 -0.535320 0.100359 0.290847 -0.342894 -0.336049 0.343845 -0.372033 -0.380250 -0.258091 -0.394273 -0.677118 0.214975 0.167456 0.168519 0.200931 0.191424 0.202972 0.202572 0.189985 0.189099 0.212269 0.194001 0.232802 0.249501 0.232836 0.245425 0.279248 0.247740 0.254860 0.205285 0.205602 0.220735 0.220830 0.210436 0.229948 0.210501 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 O O N C C C C C C C C C C C C C C C C C -0.232076 -0.256753 -0.075096 0.015983 0.024371 0.001907 -0.007327 0.004062 0.072957 -0.052984 0.100359 0.290847 -0.097469 -0.056800 0.343845 -0.124293 -0.125390 0.152796 0.047292 -0.026233 0.00000 -9.38898477e-01 -1.74502623e+00 -1.05977828e-01 3.02489778e+02 1.71909779e+01 1.94036462e+02 1.06853136e+00 -5.17694653e-01 1.27470880e+02 -6.9255 -5.4611 -0.0010 0.0008 0.0014 4.7627 20.8243 26.4197 34.0303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8679 24.8268 33.7140 36.5500 60.1819 76.4722 83.2285 92.3722 117.2840 138.2003 153.8660 172.6487 197.9517 225.2120 230.5135 255.8193 277.0664 284.3729 303.5837 332.6323 383.3118 414.3549 417.8631 442.0076 450.0396 473.2366 488.9467 499.5212 546.3477 571.5739 620.8569 630.1209 727.0804 733.3174 767.0943 782.4417 791.8685 804.3274 815.2097 821.1479 850.3827 856.8393 857.1456 894.9709 902.2788 906.7130 949.6313 958.2551 967.9901 979.8878 996.0595 996.9975 1006.3181 1029.9777 1049.5455 1053.1613 1068.8026 1093.7046 1108.7010 1116.1013 1122.8874 1135.9172 1141.0760 1150.7498 1154.9381 1169.8632 1178.0143 1208.5330 1230.5291 1233.6282 1243.4347 1258.6545 1264.7960 1284.1145 1287.7186 1294.9686 1301.8897 1307.7737 1310.3526 1329.9211 1340.1193 1343.7511 1348.7272 1369.0328 1371.7474 1383.4056 1392.2897 1395.6886 1430.0602 1436.1704 1451.5428 1459.3687 1460.7232 1464.7255 1468.6080 1472.0961 1478.9181 1479.4544 1480.9447 1489.0678 1499.2039 1554.1479 1589.8426 1618.7232 2813.3409 2825.3406 2877.3892 2951.0666 2967.0096 2973.6547 2979.1444 2983.2871 2984.5326 3005.8052 3010.5275 3022.0030 3022.2804 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