Gaussian 09 GINC-KIMIK2030 CBGUSER 000074431 EM64L-G09RevD.01 6-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 246.19869999999986 0 1 AuxInfo=1/0/N:7,8,4,5,20,18,19,15,14,16,17,13,12,3,6,11,10,9,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17349.inp" -scrdir="/scratch/" chk=000074431.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 000074431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 6 9 3 4 5 6 21 22 7 23 24 8 25 26 27 28 29 30 31 32 33 34 10 12 11 13 16 17 14 35 15 36 15 37 38 18 39 19 40 20 41 20 42 43 1.4216 1.3705 1.4625 1.4624 1.4624 1.5204 1.0983 1.0955 1.5193 1.0949 1.0973 1.5194 1.093 1.0971 1.0983 1.0926 1.0944 1.0955 1.0961 1.0943 1.0955 1.0961 1.3913 1.3916 1.4491 1.3948 1.3938 1.3935 1.3948 1.0864 1.3949 1.0876 1.3948 1.086 1.0861 1.3949 1.0874 1.3948 1.0875 1.3949 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 6 6 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 1 3 3 27 4 4 4 29 29 30 5 5 5 32 32 33 1 1 10 9 9 11 10 10 16 9 9 14 10 10 15 12 12 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 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 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 9 4 5 5 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 12 12 11 13 13 16 17 17 14 35 35 15 36 36 15 37 37 14 38 38 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 116.7977 110.4429 110.456 110.4675 110.6695 111.9462 111.8979 109.8593 105.8496 106.3588 111.1889 110.5971 111.969 105.6637 109.5816 107.5879 111.1768 111.3492 112.1363 104.1726 109.9138 107.7479 108.7425 110.9233 105.5412 110.0613 112.3821 109.1201 112.5509 111.8769 109.4589 109.0989 106.3604 107.2113 112.4814 111.7918 109.586 108.9868 106.4535 107.2735 120.9939 118.5152 120.4909 121.0906 119.7548 119.1546 119.9163 119.9231 120.1606 119.7543 121.162 119.0805 119.9982 121.0205 118.9813 119.9954 120.0107 119.9936 120.0063 120.0028 119.9909 119.9179 120.9938 119.0883 119.9291 121.0035 119.0674 119.9991 119.998 120.0029 119.9967 120.0182 119.9851 119.9966 119.9968 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 12 12 1 1 10 10 9 9 13 13 9 9 11 11 10 10 17 17 10 10 16 16 9 9 35 35 10 10 36 36 12 12 37 37 11 11 39 39 11 11 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 27 28 10 12 6 21 22 6 21 22 7 23 24 7 23 24 8 25 26 8 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 13 11 13 14 35 14 35 16 17 16 17 15 36 15 36 18 39 18 39 19 40 19 40 15 37 15 37 14 38 14 38 13 38 13 38 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 -150.9128 -29.7458 88.3084 120.0665 -60.0048 -178.2292 58.8513 -60.4386 59.2684 -63.651 177.059 57.5051 174.5717 -65.4494 -179.9993 -62.9327 57.0462 -177.5114 -61.8311 58.9886 60.0006 175.6809 -63.4994 179.2591 57.5651 -64.2717 -56.6181 -178.3121 59.8511 57.8282 -63.8659 174.2973 -75.7334 47.5321 166.2201 164.2301 -72.5044 46.1835 48.5826 171.8481 -69.464 -74.7425 48.259 167.0541 165.2241 -71.7744 47.0207 50.0179 173.0194 -68.1855 -0.0711 179.9302 -179.9984 0.0029 -179.9319 -0.5834 -0.0029 179.3457 -89.9975 89.9983 90.0012 -90.0029 -0.0047 179.9998 179.9965 0.001 179.9979 0.1095 0.002 -179.8864 -179.9938 -0.0291 0.002 179.9667 0.0047 179.85 -179.3574 0.4879 0.0066 -179.9645 -179.9978 0.0311 -0.0066 179.9645 -179.8519 0.1192 -0.003 -179.9368 179.8875 -0.0463 -0.0051 179.977 -179.9704 0.0116 0.0 -179.9662 179.9338 -0.0324 0.0041 179.9702 -179.978 -0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 12267 LenP2D= 38550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00266 0.00427 0.00556 0.00673 0.00740 0.00881 0.00890 0.01917 0.01992 0.02031 0.02103 0.02147 0.02156 0.02156 0.02157 0.02157 0.02159 0.02161 0.02163 0.02170 0.02172 0.02175 0.02191 0.02221 0.02270 0.02503 0.02665 0.04161 0.04326 0.04707 0.05456 0.05537 0.05583 0.05613 0.05644 0.05710 0.05720 0.05755 0.05830 0.08979 0.09499 0.09565 0.11109 0.12611 0.12803 0.12985 0.13493 0.15138 0.15940 0.15968 0.15992 0.15999 0.16000 0.16000 0.16001 0.16012 0.16016 0.16019 0.16036 0.16119 0.16154 0.16296 0.18450 0.19588 0.21709 0.21989 0.22001 0.22042 0.22119 0.22503 0.23141 0.23712 0.23838 0.24877 0.25016 0.25773 0.30357 0.30517 0.31307 0.31767 0.33213 0.33670 0.33917 0.33998 0.34124 0.34168 0.34181 0.34189 0.34246 0.34302 0.34320 0.34414 0.34521 0.34766 0.34941 0.35101 0.35154 0.35267 0.35274 0.35280 0.35282 0.35317 0.35882 0.36087 0.36761 0.37350 0.38437 0.39467 0.40456 0.42215 0.42632 0.43637 0.45363 0.46293 0.46514 0.46589 0.46701 0.46952 0.47635 0.48728 0.51155 0.56510 RFO step: Lambda=-3.13827370D-08. 1 2 0.00067844 0.00000044 0.00000014 0.00000009 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 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 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 2.78591 2.65459 2.80292 2.80992 2.81315 2.90079 2.10691 2.08546 2.91101 2.08834 2.11559 2.91159 2.09091 2.11574 2.09250 2.09640 2.08867 2.08608 2.09015 2.08806 2.08609 2.09017 2.70768 2.67799 2.82350 2.68390 2.69086 2.68838 2.66780 2.06646 2.66728 2.07057 2.66604 2.07048 2.06897 2.66695 2.07157 2.66706 2.06502 2.67176 2.07124 2.67294 2.07147 2.07092 2.06574 1.98430 1.96723 1.98040 1.91692 1.96525 1.91881 1.90653 1.89325 1.86111 1.96967 1.87806 1.94457 1.89344 1.91587 1.85772 1.97394 1.87929 1.94177 1.89388 1.91648 1.85351 1.86064 1.92806 1.92005 1.92237 1.93458 1.89824 1.95315 1.92186 1.92758 1.88467 1.87647 1.89845 1.95402 1.92229 1.92729 1.88271 1.87699 1.89883 2.03743 2.13707 2.10855 2.15433 2.04456 2.08423 2.08659 2.13695 2.05898 2.10018 2.10107 2.08193 2.13677 2.06259 2.08343 2.09382 2.08616 2.10319 2.08247 2.09645 2.10422 2.11530 2.08303 2.08446 2.10917 2.08071 2.09330 2.09761 2.08939 2.09615 2.10398 2.08588 2.09333 2.08128 2.10085 2.10105 -3.08679 -0.99826 1.09764 3.04151 -0.08286 -2.46046 1.69393 -0.37849 1.53756 -0.59124 -2.66366 1.28151 -2.91336 -0.88320 -2.72302 -0.63470 1.39546 -2.67561 -0.58331 1.44099 1.32045 -2.87044 -0.84614 -3.06063 1.13034 -0.97125 -0.89721 -2.98942 1.19217 1.12500 -0.96721 -3.06880 -1.07677 1.01955 3.11657 3.12699 -1.05987 1.03715 1.10364 -3.08322 -0.98620 -1.08264 1.01208 3.10967 3.11663 -1.07184 1.02575 1.09771 -3.09075 -0.99316 -0.00159 -3.13116 3.12308 -0.00648 3.12981 -0.00744 0.00612 -3.13113 -2.47064 0.71083 0.65866 -2.44305 0.00327 -3.10772 -3.12681 0.04539 -3.09725 0.07496 0.00623 -3.10474 3.09154 -0.04788 -0.01077 3.13299 -0.00227 3.13592 3.13503 -0.00997 0.00040 -3.13094 3.11104 -0.02031 -0.00097 3.13033 -3.13912 -0.00782 0.00187 -3.13098 3.11281 -0.02003 0.00729 -3.13254 -3.13649 0.00687 -0.00556 3.14135 3.12725 -0.00902 0.00104 3.13731 3.14086 -0.00606 0.00005 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00011 0.00025 0.00024 0.00023 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00009 -0.00009 -0.00012 0.00000 -0.00003 -0.00004 0.00001 -0.00003 -0.00003 -0.00010 -0.00013 -0.00014 0.00012 0.00004 0.00009 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00005 -0.00004 0.00004 0.00005 0.00000 -0.00001 -0.00008 -0.00009 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00005 0.00004 0.00008 0.00003 0.00007 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00020 -0.00007 0.00007 0.00003 0.00009 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00000 -0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00006 -0.00003 0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00015 -0.00017 -0.00020 -0.00012 0.00001 0.00000 0.00001 0.00008 0.00002 -0.00007 0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00013 0.00005 -0.00006 0.00006 0.00003 0.00006 -0.00002 -0.00009 -0.00003 0.00010 -0.00005 0.00009 0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00006 0.00000 -0.00002 -0.00004 -0.00003 0.00007 -0.00004 -0.00005 0.00005 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00013 -0.00013 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00070 0.00076 0.00079 -0.00037 -0.00042 -0.00087 -0.00080 -0.00084 -0.00029 -0.00022 -0.00026 0.00012 0.00010 0.00016 -0.00045 -0.00047 -0.00041 -0.00019 -0.00016 -0.00010 0.00036 0.00039 0.00046 0.00073 0.00079 0.00065 0.00067 0.00074 0.00059 0.00075 0.00081 0.00067 -0.00022 -0.00018 -0.00023 -0.00022 -0.00017 -0.00023 -0.00028 -0.00024 -0.00029 -0.00006 -0.00005 -0.00007 -0.00008 -0.00008 -0.00009 -0.00020 -0.00020 -0.00021 0.00014 0.00013 0.00019 0.00017 -0.00009 -0.00024 -0.00013 -0.00029 -0.00016 -0.00013 -0.00015 -0.00011 -0.00007 -0.00008 -0.00008 -0.00010 -0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00005 0.00008 -0.00003 0.00001 0.00013 0.00017 -0.00008 -0.00008 -0.00007 -0.00006 0.00013 0.00013 0.00009 0.00009 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00006 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 2.78610 2.65452 2.80299 2.80995 2.81323 2.90077 2.10689 2.08546 2.91100 2.08836 2.11557 2.91154 2.09092 2.11570 2.09246 2.09637 2.08868 2.08608 2.09016 2.08807 2.08609 2.09019 2.70770 2.67797 2.82344 2.68387 2.69088 2.68834 2.66784 2.06646 2.66730 2.07057 2.66601 2.07047 2.06897 2.66694 2.07157 2.66707 2.06503 2.67176 2.07124 2.67293 2.07146 2.07092 2.06577 1.98415 1.96707 1.98020 1.91680 1.96527 1.91881 1.90654 1.89334 1.86113 1.96959 1.87810 1.94454 1.89344 1.91590 1.85776 1.97381 1.87934 1.94171 1.89395 1.91652 1.85357 1.86061 1.92797 1.92003 1.92248 1.93453 1.89832 1.95320 1.92182 1.92759 1.88470 1.87644 1.89842 1.95402 1.92230 1.92735 1.88271 1.87697 1.89879 2.03740 2.13714 2.10851 2.15429 2.04461 2.08423 2.08662 2.13694 2.05897 2.10018 2.10120 2.08180 2.13675 2.06262 2.08342 2.09384 2.08614 2.10320 2.08246 2.09646 2.10422 2.11530 2.08300 2.08448 2.10920 2.08074 2.09325 2.09761 2.08941 2.09613 2.10396 2.08588 2.09334 2.08128 2.10084 2.10105 -3.08609 -0.99750 1.09843 3.04114 -0.08328 -2.46133 1.69312 -0.37934 1.53727 -0.59146 -2.66393 1.28164 -2.91325 -0.88304 -2.72346 -0.63517 1.39505 -2.67580 -0.58347 1.44089 1.32081 -2.87004 -0.84568 -3.05990 1.13114 -0.97060 -0.89654 -2.98869 1.19276 1.12575 -0.96639 -3.06813 -1.07699 1.01938 3.11635 3.12677 -1.06004 1.03692 1.10336 -3.08346 -0.98649 -1.08270 1.01203 3.10960 3.11654 -1.07192 1.02566 1.09751 -3.09095 -0.99337 -0.00145 -3.13103 3.12327 -0.00631 3.12973 -0.00768 0.00599 -3.13142 -2.47081 0.71071 0.65852 -2.44316 0.00320 -3.10780 -3.12689 0.04530 -3.09727 0.07497 0.00618 -3.10477 3.09156 -0.04783 -0.01072 3.13308 -0.00229 3.13593 3.13517 -0.00980 0.00032 -3.13103 3.11097 -0.02038 -0.00084 3.13046 -3.13903 -0.00773 0.00188 -3.13097 3.11281 -0.02004 0.00728 -3.13256 -3.13654 0.00681 -0.00554 3.14135 3.12728 -0.00902 0.00102 3.13731 3.14085 -0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.003303 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.901374e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 6 9 3 4 5 6 21 22 7 23 24 8 25 26 27 28 29 30 31 32 33 34 10 12 11 13 16 17 14 35 15 36 15 37 38 18 39 19 40 20 41 20 42 43 1.4742 1.4047 1.4832 1.4869 1.4887 1.535 1.1149 1.1036 1.5404 1.1051 1.1195 1.5407 1.1065 1.1196 1.1073 1.1094 1.1053 1.1039 1.1061 1.105 1.1039 1.1061 1.4328 1.4171 1.4941 1.4203 1.4239 1.4226 1.4117 1.0935 1.4115 1.0957 1.4108 1.0956 1.0949 1.4113 1.0962 1.4113 1.0928 1.4138 1.0961 1.4145 1.0962 1.0959 -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 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 6 3 3 4 2 2 2 6 6 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 1 3 3 27 4 4 4 29 29 30 5 5 5 32 32 33 1 1 10 9 9 11 10 10 16 9 9 14 10 10 15 12 12 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 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 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 9 4 5 5 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 12 12 11 13 13 16 17 17 14 35 35 15 36 36 15 37 37 14 38 38 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 118.3582 113.692 112.7143 113.4683 109.8315 112.6007 109.9398 109.2363 108.4754 106.6337 112.8535 107.6049 111.4155 108.4861 109.7714 106.4393 113.0983 107.6755 111.2554 108.5116 109.8063 106.1984 106.6066 110.4696 110.011 110.144 110.8433 108.7609 111.907 110.1145 110.4422 107.9838 107.514 108.7733 111.957 110.1394 110.4255 107.8716 107.5438 108.7952 116.7362 122.4451 120.8112 123.4341 117.1449 119.4174 119.5528 122.4385 117.9709 120.3313 120.3822 119.286 122.4276 118.1777 119.3718 119.9673 119.5284 120.504 119.3166 120.1178 120.5629 121.1977 119.3487 119.4306 120.8466 119.2159 119.9375 120.1844 119.7134 120.1003 120.5493 119.5118 119.9388 119.2484 120.3698 120.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 12 12 1 1 10 10 9 9 13 13 9 9 11 11 10 10 17 17 10 10 16 16 9 9 35 35 10 10 36 36 12 12 37 37 11 11 39 39 11 11 40 40 16 16 41 41 17 17 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 27 28 10 12 6 21 22 6 21 22 7 23 24 7 23 24 8 25 26 8 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 13 11 13 14 35 14 35 16 17 16 17 15 36 15 36 18 39 18 39 19 40 19 40 15 37 15 37 14 38 14 38 13 38 13 38 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 -176.8601 -57.1959 62.89 174.2658 -4.7478 -140.9737 97.055 -21.6861 88.0957 -33.8756 -152.6167 73.4253 -166.923 -50.6034 -156.0174 -36.3656 79.954 -153.3009 -33.4211 82.5627 75.6561 -164.464 -48.4802 -175.3612 64.7639 -55.6486 -51.4065 -171.2814 68.3061 64.458 -55.4169 -175.8294 -61.6944 58.4161 178.5666 179.1634 -60.7261 59.4243 63.2339 -176.6556 -56.5052 -62.0307 57.9879 178.1708 178.5695 -61.4118 58.7711 62.8944 -177.0869 -56.904 -0.0913 -179.4022 178.9395 -0.3715 179.3251 -0.4263 0.3508 -179.4006 -141.5573 40.7276 37.7387 -139.9763 0.1871 -178.0592 -179.1527 2.6009 -177.4594 4.2949 0.3572 -177.8885 177.1325 -2.7432 -0.617 179.5074 -0.1299 179.6748 179.6242 -0.5711 0.0232 -179.3899 178.2493 -1.1638 -0.0555 179.355 -179.8582 -0.4478 0.1069 -179.3919 178.3512 -1.1476 0.4176 -179.4813 -179.7077 0.3935 -0.3187 179.9863 179.1782 -0.5169 0.0596 179.7546 179.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:7,8,4,5,20,18,19,15,14,16,17,13,12,3,6,11,10,9,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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246.19869999999986 AuxInfo=1/0/N:7,8,4,5,20,18,19,15,14,16,17,13,12,3,6,11,10,9,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731161 0.000000 2.413138 1.483243 0.000000 4.833183 1.486947 2.486654 0.000000 4.437425 1.488653 2.474126 2.488002 0.000000 1.474239 2.470058 1.535034 3.709692 3.238733 0.000000 5.110745 2.522529 3.154159 1.540439 3.820171 4.063411 0.000000 5.642905 2.527771 3.801559 3.181474 1.540747 4.293590 4.317924 0.000000 1.404747 4.926849 3.739074 6.086426 5.559346 2.472652 6.225045 6.603900 0.000000 2.416067 6.139947 4.813739 7.203058 6.783883 3.766227 7.297574 7.930263 1.432841 0.000000 2.888059 6.446585 4.992466 7.338962 7.123161 4.358082 7.478743 8.442396 2.577711 1.494133 0.000000 2.473372 5.253911 4.374727 6.499888 5.792314 2.868913 6.571591 6.550202 1.417130 2.478185 3.868174 0.000000 3.701536 7.353506 6.107628 8.461905 7.957088 4.905117 8.477686 8.987503 2.434560 1.420259 2.516773 2.807093 0.000000 3.754275 6.650060 5.781219 7.885826 7.150328 4.279578 7.876004 7.822934 2.453954 2.864009 4.357211 1.411741 2.435700 0.000000 4.236160 7.588052 6.527069 8.775000 8.132444 5.129299 8.746883 8.959763 2.832097 2.481792 3.832489 2.443995 1.411465 1.410806 0.000000 4.157217 7.616741 6.155180 8.367180 8.408711 5.589557 8.338870 9.738837 3.768290 2.521661 1.423942 4.934178 3.002770 5.180906 4.379283 0.000000 2.896001 5.989223 4.528532 6.839433 6.512260 4.259680 7.216955 7.940236 3.158749 2.556681 1.422628 4.539739 3.738704 5.285068 4.964510 2.439615 0.000000 5.112764 8.285079 6.808439 8.889426 9.064627 6.514869 8.900575 10.482634 4.986830 3.826868 2.470074 6.244802 4.371277 6.571196 5.764901 1.411291 2.822666 0.000000 4.151727 6.820257 5.383795 7.471416 7.340213 5.417219 7.862029 8.837493 4.542058 3.847014 2.464701 5.936679 4.902869 6.651784 6.218551 2.814550 1.411346 2.440041 0.000000 5.119110 7.937150 6.480249 8.487101 8.593838 6.449869 8.687720 10.081598 5.308671 4.352758 2.859739 6.676187 5.168241 7.212325 6.564943 2.448898 2.453962 1.413832 1.414457 0.000000 2.578408 2.171205 1.114927 3.090932 2.604035 2.174193 4.020775 4.114084 3.943308 4.837755 4.802704 4.765920 6.188418 6.140040 6.751711 6.015381 4.050504 6.529936 4.781494 6.003993 0.000000 2.671014 2.129400 1.103577 2.518397 3.379086 2.155894 2.756150 4.640879 3.983196 4.881591 4.874954 4.763346 6.205271 6.120845 6.743058 5.852165 4.478309 6.404457 5.180858 6.115471 1.779145 0.000000 5.758245 2.103869 3.403570 1.105104 2.546613 4.525068 2.161885 2.733054 6.972441 8.155325 8.355787 7.259029 9.383242 8.631877 9.609281 9.426959 7.826734 9.962871 8.466701 9.527787 3.919333 3.597077 0.000000 5.044779 2.163325 2.709752 1.119522 2.940625 4.166782 2.189293 3.883057 6.395176 7.364062 7.275022 7.016446 8.701663 8.417241 9.177735 8.247633 6.609429 8.599245 7.045514 8.052066 2.975101 2.559823 1.781806 0.000000 3.923782 2.107268 2.514523 3.403420 1.106464 2.870940 4.619270 2.163489 4.921569 6.128587 6.546433 5.122083 7.242211 6.434433 7.390628 7.900213 5.948083 8.618827 6.873655 8.173003 2.440090 3.585730 3.620325 3.790374 0.000000 5.005007 2.162878 2.945944 2.691839 1.119601 4.003206 4.203045 2.190074 6.228014 7.331371 7.470351 6.636345 8.578710 8.006781 8.889286 8.729430 6.669940 9.230798 7.314414 8.598708 2.729385 3.714592 2.664962 2.734507 1.780149 0.000000 2.131024 2.764955 2.180178 3.798222 3.773232 1.107306 3.756526 4.562438 2.758464 4.074761 4.817867 2.824440 5.057972 4.149004 5.108702 5.903830 4.975858 6.912491 6.139678 7.023343 3.093136 2.464998 4.589780 4.440946 3.599219 4.654026 0.000000 2.126829 2.703418 2.190633 4.140614 2.969255 1.109369 4.714963 3.845235 2.792171 4.150032 4.906316 2.834367 5.143871 4.187883 5.180077 6.232295 4.764158 7.207921 5.983605 7.109625 2.579301 3.087253 4.755033 4.677192 2.317945 3.834002 1.801940 0.000000 4.507076 2.828255 2.906876 2.205691 4.279001 3.704549 1.105275 5.026831 5.585504 6.533985 6.637640 6.061035 7.714759 7.329990 8.076955 7.396077 6.463540 7.939209 7.081436 7.801578 3.793120 2.189490 3.099060 2.573788 4.892252 4.677084 3.356812 4.559875 0.000000 5.316935 2.775254 3.568136 2.182008 3.991622 4.125790 1.103908 4.172863 6.269300 7.445408 7.832315 6.376584 8.511705 7.615325 8.603616 8.721977 7.716794 9.423913 8.504772 9.331671 4.563742 3.360833 2.503101 3.106308 4.741295 4.599346 3.594261 4.652293 1.787083 0.000000 6.119885 3.473065 4.131356 2.187802 4.632287 5.141228 1.106060 5.024176 7.255545 8.264072 8.342059 7.645930 9.459454 8.936290 9.773160 9.116200 8.036715 9.571211 8.552555 9.313730 4.885948 3.630923 2.500582 2.508781 5.528942 4.839854 4.841813 5.804001 1.783478 1.796628 0.000000 6.348807 2.837250 4.277181 2.945195 2.206345 4.969781 3.994316 1.104955 7.381076 8.700359 9.146206 7.366743 9.798106 8.659881 9.798975 10.384032 8.632951 11.072648 9.451345 10.652816 4.669998 4.927419 2.159515 3.659585 3.100781 2.572984 5.111297 4.701588 4.881807 3.850972 4.497153 0.000000 5.497032 2.778273 3.959048 3.601345 2.182599 4.081189 4.431460 1.103910 6.280785 7.672785 8.362145 6.010671 8.613490 7.205260 8.431175 9.651203 8.038231 10.518910 9.062446 10.260709 4.465818 4.800070 3.276881 4.487321 2.509358 3.107293 4.153373 3.544257 5.078879 4.034235 5.236537 1.785554 0.000000 6.305952 3.477151 4.609943 4.153654 2.187870 5.049921 5.383342 1.106071 7.216400 8.511755 9.022763 7.135454 9.535115 8.355534 9.485006 10.367853 8.440911 11.094377 9.319214 10.624664 4.719002 5.526530 3.644966 4.706925 2.497414 2.511928 5.439331 4.440107 6.086343 5.272628 6.044488 1.783570 1.796883 0.000000 2.734585 4.651470 4.050212 5.930125 5.130289 2.525419 6.028023 5.701472 2.184398 3.469613 4.758057 1.093524 3.900570 2.167750 3.429938 5.884171 5.247927 7.146624 6.631797 7.476016 4.583489 4.568026 6.578892 6.579297 4.514888 6.076072 2.325891 2.274010 5.672746 5.708065 7.121037 6.509147 5.062464 6.300775 0.000000 4.576538 8.288820 6.977935 9.349724 8.896636 5.876089 9.354689 9.988367 3.425685 2.165033 2.693010 3.902503 1.095699 3.426487 2.170223 2.714089 3.953954 3.960115 4.890068 4.902506 6.973424 7.002387 10.304607 9.508219 8.176661 9.451222 6.066064 6.155251 8.536413 9.450269 10.299133 10.795454 9.658055 10.520541 4.995988 0.000000 4.641092 7.136313 6.448258 8.385626 7.567693 4.914715 8.342311 8.044853 3.442676 3.959618 5.452849 2.172125 3.434325 1.095649 2.181756 6.248390 6.358724 7.646197 7.735007 8.307443 6.885030 6.850154 9.040928 9.022052 6.861222 8.499906 4.659599 4.680933 7.885321 7.948468 9.405978 8.881262 7.309955 8.541809 2.486673 4.338588 0.000000 5.330761 8.649010 7.615118 9.839605 9.169909 6.200579 9.773017 9.940684 3.926858 3.466429 4.694254 3.440003 2.177563 2.181721 1.094852 5.033319 5.876335 6.377275 7.058919 7.283015 7.841158 7.825809 10.659559 10.262894 8.407348 9.943863 6.132782 6.206258 9.098985 9.585322 10.793965 10.791911 9.364923 10.438442 4.337981 2.498339 2.523681 0.000000 4.643250 8.162950 6.747096 8.921164 9.025497 6.017375 8.748379 10.274237 4.000730 2.721323 2.181617 4.943436 2.747910 4.944636 3.999668 1.096226 3.435123 2.171138 3.910452 3.437692 6.751211 6.422527 9.979996 8.900752 8.519623 9.446380 6.159469 6.656148 7.776381 9.029275 9.534534 10.916246 10.081851 10.944075 5.941037 2.308114 5.945746 4.499442 0.000000 2.406991 5.237321 3.841106 6.206515 5.591778 3.607122 6.767741 7.011867 2.917345 2.775013 2.176144 4.219138 4.038958 5.133940 5.065161 3.431427 1.092763 3.915413 2.173794 3.441880 3.240820 4.022967 7.125115 6.015424 4.958048 5.741394 4.485516 3.956423 6.146279 7.242410 7.637850 7.755920 7.145233 7.445582 4.768300 4.465487 6.147467 6.041777 4.340713 0.000000 6.103801 9.248752 7.783818 9.782100 10.089755 7.488173 9.688371 11.499712 5.905498 4.694922 3.457787 7.095106 5.034968 7.301171 6.387351 2.174053 3.918635 1.096054 3.436499 2.180502 7.553635 7.303389 10.869726 9.479778 9.675321 10.258470 7.802760 8.217041 8.683329 10.210677 10.304831 12.058951 11.518466 12.141027 8.024719 4.468975 8.345926 6.876426 2.493289 5.011368 0.000000 4.632483 6.801896 5.455193 7.385098 7.178776 5.730309 7.940917 8.704659 5.231531 4.725931 3.452317 6.610918 5.842056 7.431993 7.105248 3.910701 2.172024 3.435463 1.096174 2.179428 4.681433 5.311737 8.320199 6.836300 6.748575 6.991087 6.559872 6.231485 7.255276 8.667003 8.575165 9.290831 9.056527 9.109598 7.199361 5.882840 8.492463 7.974088 5.006607 2.496692 4.346058 0.000000 6.113668 8.690587 7.269902 9.127069 9.328437 7.388216 9.342329 10.843389 6.384823 5.448543 3.955619 7.762020 6.233717 8.307347 7.637159 3.443536 3.447330 2.183245 2.183929 1.095881 6.733391 6.851438 10.154601 8.585351 8.960088 9.229903 7.978595 8.062993 8.462976 10.062575 9.880814 11.367292 11.096774 11.368640 8.541716 5.899925 9.402261 8.322775 4.343493 4.347164 2.517591 2.515782 0.000000 0.4410905 0.1673363 0.1345107 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= 237 238 238 238 238 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69867 LenC2= 11942 LenP2D= 37175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.62D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.139775896536 -828.272801367618 -0.133025471082 -828.493117170592 -0.220315802973 -828.494796793596 -0.001679623004 -828.504644056527 -0.009847262931 -828.505270260102 -0.000626203576 -828.505290778664 -0.000020518561 -828.505298511659 -0.000007732996 -828.505433625182 -0.000135113523 -828.505434246603 -0.000000621421 -828.505434174472 0.000000072131 -828.505434364963 -0.000000190491 -828.505434371451 -0.000000006488 -828.505434371818 -0.000000000367 -828.505434371859 -0.000000000041 -828.505434371845 0.000000000014 -828.505434372 16 8.256289010733e+02 -4.936127732808e+03 1.777363120766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.50666057e-01 1.19382231e-01 -7.65243788e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013922788 -0.034980013 0.020744266 -0.003937363 0.002418070 -0.002166933 -0.012920320 0.002986717 -0.004581792 -0.000809557 -0.010416574 -0.016670295 0.010217685 0.011423435 -0.015579326 0.015393761 0.010301058 -0.002292441 0.000653182 -0.013564845 0.001637322 0.013077791 0.004528634 0.002809749 0.002403635 0.015947378 -0.000489764 -0.007561041 -0.000102630 -0.001885093 0.002946098 -0.004418157 0.001226484 0.000425148 0.017562409 -0.000787401 -0.009408214 0.006353408 -0.002946639 0.001133238 0.010867167 0.000019452 -0.011185153 0.006864518 -0.005618570 0.005450769 -0.004034895 -0.010897764 -0.005794595 -0.003038062 0.011680920 0.003856396 -0.006355291 -0.008437154 -0.004332534 -0.005387551 0.008384616 0.000005615 -0.013632608 0.000586718 0.000769018 -0.000706404 0.014327782 0.000686292 -0.004309066 -0.003648031 0.005012358 0.006441496 -0.001198356 0.004142441 -0.001691353 0.014637655 -0.009151678 0.001966185 0.000757860 0.001327229 -0.001096046 0.015144292 0.001333396 0.001031084 -0.006708218 0.009436371 0.007731876 -0.000466092 -0.005788033 -0.002135761 0.001944744 -0.002409971 0.003383803 -0.004356666 0.004308907 -0.005646136 -0.000509760 0.005111309 -0.004213846 -0.000352337 -0.002644912 -0.001934087 -0.005064704 0.002945213 0.006175229 0.001723776 0.006005495 0.000904775 0.002813680 -0.002226383 -0.005795919 -0.000872808 0.000144094 0.006763494 0.000014242 -0.005132761 0.003176774 -0.002637255 0.001526911 0.005161099 -0.003509143 -0.000890580 0.005388553 0.002872388 0.002359385 -0.003728926 -0.005342327 -0.002505474 -0.003178181 0.005436276 -0.000050382 -0.007010811 0.000256648 0.034980013 0.007511704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.538828729423 -828.538838165416 -0.000009435993 -828.538838065868 0.000000099549 -828.538838212647 -0.000000146779 -828.538838216207 -0.000000003560 -828.538838217425 -0.000000001219 -828.538838217565 -0.000000000140 -828.538838217561 0.000000000004 -828.538838218 8 8.241491651445e+02 -4.828398309559e+03 1.724371289821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786609 -13.988926 -9.962462 -9.948650 -9.921656 -9.921391 -9.919497 -9.912451 -9.910322 -9.904920 -9.902442 -9.901320 -9.898952 -9.898634 -9.897675 -9.897513 -9.897207 -9.893889 -9.884349 -9.882515 -0.963520 -0.836826 -0.780575 -0.761167 -0.704918 -0.695248 -0.687551 -0.666656 -0.662841 -0.649303 -0.631850 -0.576866 -0.561120 -0.558595 -0.540558 -0.522115 -0.518095 -0.505852 -0.478694 -0.454264 -0.441207 -0.429096 -0.426516 -0.414277 -0.407362 -0.400162 -0.396349 -0.386591 -0.382372 -0.378897 -0.370592 -0.365463 -0.359549 -0.343286 -0.338531 -0.334530 -0.326582 -0.321336 -0.315194 -0.313212 -0.309215 -0.308252 -0.302203 -0.295774 -0.291204 -0.287993 -0.270978 -0.268825 -0.239634 -0.216921 -0.206984 -0.184354 -0.162858 -0.053664 -0.028227 -0.024926 -0.004754 0.050509 0.076965 0.084347 0.086211 0.093924 0.099052 0.105754 0.110918 0.116401 0.118535 0.126019 0.127605 0.134211 0.139797 0.140981 0.143251 0.146079 0.149278 0.153109 0.161659 0.167705 0.171022 0.175747 0.178566 0.180368 0.186378 0.189213 0.193503 0.197420 0.203283 0.210546 0.213260 0.220442 0.225188 0.225491 0.229047 0.237270 0.255671 0.257166 0.261850 0.270808 0.272030 0.273291 0.281975 0.290103 0.290664 0.301544 0.302381 0.312256 0.314295 0.318455 0.329814 0.335829 0.341513 0.342798 0.355088 0.362545 0.364826 0.368552 0.373225 0.383700 0.386332 0.390593 0.393915 0.395107 0.399443 0.403542 0.410342 0.415603 0.420817 0.426539 0.433849 0.435635 0.446417 0.450885 0.455794 0.460952 0.468022 0.470684 0.475584 0.483874 0.497649 0.506670 0.507062 0.521554 0.523776 0.548344 0.567835 0.589650 0.611536 0.617976 0.629104 0.631657 0.645997 0.646427 0.660004 0.682732 0.696821 0.719975 0.747511 0.760724 0.795480 0.810153 0.826207 0.865386 0.880757 0.894471 0.905666 0.907831 0.926985 0.932939 0.933894 0.948732 0.952184 0.957691 0.969679 0.987042 1.004908 1.009513 1.020661 1.040158 1.050851 1.053517 1.065683 1.077011 1.090904 1.093369 1.111579 1.125872 1.127783 1.135352 1.153483 1.159601 1.184152 1.190996 1.197292 1.235444 1.249410 1.259484 1.293609 1.300525 1.327669 1.360904 1.370869 1.416248 1.482830 1.505369 1.529399 1.813172 22.272321 22.442715 22.495464 22.533076 22.541972 22.552865 22.564350 22.584552 22.613560 22.628573 22.643328 22.652225 22.666170 22.676907 22.689378 22.725493 22.784438 22.792512 31.536329 41.574878 29.115893 22.049850 15.955742 15.958142 15.959272 15.957255 15.959342 15.953680 15.954562 15.955729 15.954224 15.954479 15.955772 15.956115 15.955872 15.955669 15.954669 15.954449 15.957123 15.957108 2.519470 1.721572 1.521653 1.505063 1.558547 1.565433 1.393954 1.607238 1.646102 1.631506 1.617216 1.495882 1.394095 1.544372 1.449096 1.519624 1.464018 1.386307 1.276709 1.231837 1.045158 1.157426 1.297281 1.357752 1.181379 1.229523 1.167024 1.362592 1.254332 1.144745 1.265157 1.202641 1.227627 1.202728 1.301069 1.138813 1.338089 1.173420 1.241393 1.118182 1.240249 1.222649 1.502605 1.311161 1.339995 1.302336 1.492793 1.939354 1.161247 1.147156 1.307680 1.569751 1.706634 1.410484 1.396448 1.536020 1.499891 2.094309 1.126813 1.047011 1.092281 1.574462 1.173448 1.247803 1.339703 1.391793 1.445762 1.257945 1.640859 1.284980 1.235418 1.153666 1.127118 1.218415 1.208998 1.122555 1.393698 1.274595 1.074885 1.131872 1.230803 1.357543 1.201674 1.193209 1.274496 1.539930 1.250135 1.608798 1.283827 0.977331 1.387657 1.083764 1.311494 1.319389 1.333538 1.460550 1.317853 1.427642 1.295048 1.354177 1.308537 1.685716 1.299235 1.472745 1.466927 1.372940 1.539883 1.460768 1.641707 1.597560 1.630587 1.816688 1.689969 1.617818 1.638289 1.780155 1.709788 2.113583 1.946512 1.542996 1.796577 1.953148 2.107439 1.892369 1.829200 1.872889 2.003727 1.774472 1.822889 1.979965 1.948566 2.152446 2.197636 2.116198 2.112537 1.924766 1.863769 1.811355 2.066395 1.681434 2.106832 1.853579 2.096682 1.926339 1.914670 1.790901 2.284753 3.163528 2.040874 2.402070 3.056852 2.436825 1.856821 2.110064 2.356693 2.321933 2.677494 2.330760 2.446307 2.386705 2.459523 2.878627 2.925008 2.900374 2.927691 2.881904 2.855431 3.000978 2.875833 2.949700 2.964295 2.882041 2.957750 2.955636 2.964945 2.882861 2.883897 2.727313 2.670042 2.944899 2.643028 2.661264 2.620267 2.661129 2.596462 2.522951 2.603671 2.754191 2.772193 2.614283 2.612703 2.623281 2.679420 3.055530 2.852744 2.784908 2.906389 2.787931 2.826823 2.739439 2.829486 2.923559 3.056346 3.234124 3.447349 5.399428 57.410879 57.405448 57.403567 57.405079 57.410492 57.410981 57.406560 57.405541 57.400935 57.380361 57.382631 57.386226 57.400329 57.397544 57.397585 57.396014 57.385483 57.377539 80.072207 105.841821 8.241491651445D+02 PT8631.900S Tue Jun 6 17:11:08 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.268963 -0.046938 -0.377496 -0.319769 -0.315832 -0.339526 -0.746522 -0.744314 0.217113 0.136798 0.329657 -0.360205 -0.367935 -0.236952 -0.247562 -0.404209 -0.387191 -0.234886 -0.229964 -0.248936 0.191060 0.256617 0.228601 0.181015 0.215968 0.184362 0.214985 0.216223 0.231692 0.232491 0.217799 0.223563 0.234887 0.215842 0.239299 0.256831 0.230936 0.232662 0.246467 0.248699 0.231316 0.230459 0.231857 0.00000 -9.92139 -9.91950 -9.91245 -9.91032 -9.90492 -9.90244 -9.90132 -9.89895 -9.89863 -9.89768 -9.89751 -9.89721 -9.89389 -9.88435 -9.88251 -0.96352 -0.83683 -0.78057 -0.76117 -0.70492 -0.69525 -0.68755 -0.66666 -0.66284 -0.64930 -0.63185 -0.57687 -0.56112 -0.55860 -0.54056 -0.52212 -0.51810 -0.50585 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2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13231 0.85937 0.94114 0.91292 0.96212 1.18914 1.28312 0.15843 0.39183 0.45090 1.15938 0.83095 0.82603 0.75533 0.88754 1.07570 1.04961 0.05148 0.25343 0.22037 1.17431 0.81414 0.73050 0.65700 0.79637 0.89327 0.94840 0.02881 0.14108 0.21762 1.17436 0.81427 0.73448 0.61370 0.87727 0.86508 0.87860 0.15212 0.13302 0.08212 1.17436 0.81426 0.73470 0.61597 0.90973 0.89142 0.81771 0.12513 0.13311 0.11269 1.17445 0.81406 0.75042 0.61557 0.69891 0.91588 0.96006 0.02750 0.13078 0.20537 1.17426 0.81434 0.72717 0.67830 0.91706 0.92472 0.86264 0.22043 0.22740 0.12488 1.17426 0.81435 0.72718 0.67514 0.89255 0.89252 0.91926 0.17179 0.18611 0.21658 1.17445 0.81382 0.77034 0.35118 0.83121 0.87991 0.81885 -0.08012 0.03584 0.17937 1.17431 0.81383 0.74801 0.48232 0.90365 0.89728 0.81130 -0.16808 -0.06903 0.21897 1.17437 0.81387 0.75413 0.45062 0.85722 0.88415 0.85369 0.00412 -0.09119 -0.04486 1.17431 0.81410 0.74610 0.53396 0.94138 0.88692 0.81260 0.12111 0.07391 0.26126 1.17439 0.81399 0.75254 0.55695 0.93019 0.90426 0.77466 0.16938 0.07063 0.22723 1.17441 0.81411 0.75358 0.54047 0.91172 0.91725 0.77400 -0.02669 0.15220 0.23165 1.17438 0.81416 0.75062 0.52902 0.92432 0.90245 0.79037 0.07887 0.06209 0.23696 1.17439 0.81401 0.75131 0.56027 0.84368 0.89916 0.86746 0.19332 0.08729 0.21955 1.17440 0.81399 0.75476 0.55511 0.86040 0.90012 0.84665 0.19345 0.10173 0.15906 1.17441 0.81414 0.75405 0.52560 0.85361 0.89837 0.85371 0.18906 0.06765 0.10726 1.17441 0.81414 0.75447 0.52231 0.84744 0.89523 0.86241 0.13669 0.04341 0.18669 1.17442 0.81417 0.75501 0.53239 0.84216 0.91083 0.84880 0.10890 0.16073 0.09955 0.51186 0.27649 0.51535 0.25872 0.51802 0.27702 0.51296 0.29640 0.51815 0.27552 0.51257 0.29472 0.51293 0.26018 0.51545 0.28090 0.51224 0.27538 0.50908 0.26469 0.50935 0.28237 0.51229 0.27846 0.50907 0.26583 0.50936 0.28240 0.51700 0.23392 0.51652 0.23700 0.51621 0.25839 0.51606 0.25733 0.51682 0.24127 0.51488 0.23484 0.51656 0.26091 0.51663 0.26180 0.51632 0.25770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.281261 -0.109819 -0.401493 -0.325026 -0.329084 -0.292988 -0.671204 -0.669728 0.225145 0.187430 0.343886 -0.365662 -0.374207 -0.242701 -0.263243 -0.410433 -0.359653 -0.237856 -0.237195 -0.246967 0.211644 0.225923 0.204959 0.190644 0.206323 0.192711 0.226893 0.203648 0.212382 0.226231 0.208272 0.209252 0.225107 0.208241 0.249078 0.246480 0.225396 0.226605 0.241905 0.250283 0.222524 0.221574 0.225985 0.00000 8.24867378e-01 1.08755860e-01 9.63650441e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0966 0.2764 0.2449 2.1289 -109.1157 -113.1675 -120.8745 0.0794 6.1101 -2.9355 5.2702 1.2184 -6.4886 0.0794 6.1101 -2.9355 -34.1971 28.9632 24.0150 -33.7624 -5.7830 -13.6006 -2.3946 4.3029 3.2849 8.7227 -7450.3360 -2513.0604 -904.0676 -408.9235 100.2534 -293.4328 139.2296 -45.2389 254.9858 -1639.9463 -1464.1909 -567.8968 118.6071 -2.8808 -111.8042 0 -828.5388382 6.788E-9 1.744E-5 3.9182351,0.9058496,-4.8240847,0.0590567,4.5427197,-2.1824429 C01 [X(C18H23N1O1)] 0.8248674 0.1087559 0.096365 @ -0.000094023 0.000004689 -0.000000098 0.000008835 0.000037321 -0.000048827 -0.000029793 -0.000025055 0.000016924 0.000007706 -0.000019696 0.000017339 0.000002788 -0.000004529 0.000048041 0.000078882 0.000033707 -0.000014151 -0.000006344 0.000007747 0.000006018 -0.000012740 -0.000013367 -0.000005914 0.000063593 -0.000031393 0.000008960 -0.000031135 0.000020690 -0.000002414 0.000015879 0.000000982 0.000000380 0.000011139 -0.000026123 0.000005983 0.000009571 -0.000033612 0.000013123 -0.000024514 0.000004900 0.000003223 0.000014415 0.000022332 -0.000003590 -0.000005429 -0.000006241 0.000001492 -0.000016033 0.000012239 -0.000029534 -0.000000353 0.000001869 -0.000006756 0.000004394 -0.000007359 0.000005366 0.000003345 0.000004854 -0.000005866 0.000002223 0.000001206 -0.000007003 0.000006448 -0.000002344 -0.000001804 0.000004297 0.000001655 0.000001476 -0.000002915 0.000005954 -0.000002767 -0.000005894 -0.000003197 0.000002389 -0.000000452 0.000002555 -0.000013046 -0.000011758 -0.000002526 0.000007716 0.000003472 -0.000012469 0.000006561 -0.000002063 -0.000001256 -0.000002525 0.000003415 0.000003793 0.000002434 0.000002252 0.000002693 -0.000003077 0.000001713 -0.000003424 0.000002418 -0.000000414 0.000001012 0.000004874 0.000002544 0.000003344 0.000005694 -0.000009175 0.000017056 0.000003081 0.000000051 0.000000077 -0.000003600 0.000002864 0.000001094 0.000004523 0.000000231 -0.000000494 -0.000001608 0.000001313 0.000007128 -0.000002731 0.000003749 -0.000001404 0.000005183 0.000001125 -0.000000659 -0.000004064 -0.000001213 -0.000001694 -0.000006459 -0.000001996 -0.000002055 -0.000007363 246.19869999999986 AuxInfo=1/0/N:7,8,4,5,20,18,19,15,14,16,17,13,12,3,6,11,10,9,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000074431 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:7,8,4,5,20,18,19,15,14,16,17,13,12,3,6,11,10,9,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10433.inp" -scrdir="/scratch/" chk=000074431-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 000074431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000042 0.029352 0.009889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.736009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.3390171084 246 572 246 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:7,8,4,5,20,18,19,15,14,16,17,13,12,3,6,11,10,9,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731161 0.000000 2.413138 1.483243 0.000000 4.833183 1.486946 2.486654 0.000000 4.437425 1.488653 2.474127 2.488001 0.000000 1.474239 2.470059 1.535034 3.709692 3.238733 0.000000 5.110745 2.522529 3.154159 1.540439 3.820171 4.063411 0.000000 5.642905 2.527771 3.801559 3.181474 1.540747 4.293590 4.317924 0.000000 1.404747 4.926850 3.739075 6.086426 5.559347 2.472652 6.225045 6.603901 0.000000 2.416068 6.139948 4.813740 7.203058 6.783884 3.766228 7.297575 7.930264 1.432841 0.000000 2.888059 6.446585 4.992466 7.338962 7.123162 4.358082 7.478743 8.442397 2.577711 1.494133 0.000000 2.473373 5.253912 4.374727 6.499888 5.792315 2.868914 6.571592 6.550203 1.417131 2.478186 3.868174 0.000000 3.701536 7.353506 6.107628 8.461904 7.957088 4.905117 8.477686 8.987502 2.434560 1.420259 2.516773 2.807093 0.000000 3.754275 6.650060 5.781219 7.885826 7.150328 4.279577 7.876004 7.822934 2.453954 2.864010 4.357211 1.411740 2.435700 0.000000 4.236160 7.588051 6.527069 8.774999 8.132444 5.129299 8.746883 8.959763 2.832097 2.481792 3.832489 2.443994 1.411465 1.410806 0.000000 4.157217 7.616741 6.155180 8.367180 8.408710 5.589557 8.338871 9.738837 3.768289 2.521660 1.423942 4.934177 3.002770 5.180906 4.379282 0.000000 2.896000 5.989223 4.528531 6.839433 6.512260 4.259680 7.216955 7.940236 3.158748 2.556681 1.422628 4.539739 3.738703 5.285068 4.964510 2.439615 0.000000 5.112764 8.285080 6.808439 8.889426 9.064627 6.514869 8.900576 10.482634 4.986829 3.826867 2.470073 6.244802 4.371277 6.571196 5.764901 1.411291 2.822666 0.000000 4.151727 6.820257 5.383795 7.471416 7.340213 5.417219 7.862030 8.837493 4.542058 3.847015 2.464701 5.936679 4.902869 6.651784 6.218551 2.814550 1.411346 2.440041 0.000000 5.119110 7.937150 6.480249 8.487101 8.593837 6.449868 8.687720 10.081598 5.308671 4.352758 2.859739 6.676187 5.168241 7.212325 6.564943 2.448899 2.453962 1.413832 1.414457 0.000000 2.578408 2.171206 1.114927 3.090932 2.604035 2.174193 4.020776 4.114085 3.943308 4.837756 4.802703 4.765921 6.188418 6.140040 6.751711 6.015380 4.050503 6.529936 4.781493 6.003992 0.000000 2.671014 2.129401 1.103577 2.518397 3.379086 2.155894 2.756151 4.640879 3.983196 4.881591 4.874954 4.763347 6.205271 6.120845 6.743058 5.852164 4.478308 6.404456 5.180857 6.115471 1.779145 0.000000 5.758245 2.103868 3.403570 1.105105 2.546612 4.525068 2.161885 2.733053 6.972441 8.155325 8.355787 7.259030 9.383242 8.631876 9.609281 9.426959 7.826733 9.962871 8.466701 9.527786 3.919333 3.597078 0.000000 5.044779 2.163325 2.709752 1.119522 2.940625 4.166782 2.189293 3.883057 6.395176 7.364062 7.275022 7.016447 8.701662 8.417241 9.177734 8.247633 6.609429 8.599245 7.045514 8.052065 2.975102 2.559822 1.781807 0.000000 3.923781 2.107268 2.514522 3.403420 1.106464 2.870939 4.619270 2.163490 4.921569 6.128587 6.546433 5.122083 7.242210 6.434432 7.390627 7.900212 5.948082 8.618826 6.873654 8.173003 2.440089 3.585730 3.620324 3.790374 0.000000 5.005006 2.162878 2.945944 2.691839 1.119600 4.003206 4.203045 2.190074 6.228014 7.331371 7.470351 6.636345 8.578710 8.006781 8.889286 8.729429 6.669939 9.230798 7.314414 8.598707 2.729385 3.714592 2.664962 2.734507 1.780149 0.000000 2.131024 2.764955 2.180178 3.798221 3.773231 1.107306 3.756527 4.562437 2.758465 4.074762 4.817868 2.824441 5.057972 4.149004 5.108702 5.903830 4.975858 6.912491 6.139679 7.023344 3.093136 2.464998 4.589780 4.440946 3.599218 4.654025 0.000000 2.126829 2.703417 2.190633 4.140613 2.969256 1.109368 4.714963 3.845235 2.792172 4.150032 4.906316 2.834368 5.143870 4.187882 5.180077 6.232294 4.764158 7.207921 5.983605 7.109625 2.579300 3.087253 4.755032 4.677192 2.317944 3.834001 1.801939 0.000000 4.507077 2.828255 2.906876 2.205691 4.279001 3.704549 1.105275 5.026831 5.585504 6.533985 6.637640 6.061036 7.714759 7.329989 8.076955 7.396077 6.463540 7.939209 7.081436 7.801579 3.793121 2.189490 3.099060 2.573788 4.892251 4.677085 3.356812 4.559875 0.000000 5.316935 2.775254 3.568136 2.182009 3.991623 4.125791 1.103908 4.172864 6.269300 7.445408 7.832315 6.376585 8.511704 7.615324 8.603615 8.721976 7.716793 9.423913 8.504772 9.331670 4.563743 3.360833 2.503102 3.106308 4.741295 4.599347 3.594260 4.652292 1.787082 0.000000 6.119885 3.473066 4.131357 2.187803 4.632287 5.141229 1.106060 5.024177 7.255546 8.264073 8.342060 7.645932 9.459454 8.936291 9.773160 9.116200 8.036715 9.571212 8.552555 9.313730 4.885949 3.630924 2.500583 2.508781 5.528943 4.839855 4.841814 5.804001 1.783479 1.796629 0.000000 6.348807 2.837250 4.277182 2.945195 2.206346 4.969781 3.994316 1.104956 7.381076 8.700359 9.146206 7.366744 9.798106 8.659881 9.798975 10.384032 8.632950 11.072648 9.451345 10.652816 4.669998 4.927419 2.159515 3.659586 3.100781 2.572985 5.111297 4.701588 4.881807 3.850973 4.497154 0.000000 5.497032 2.778273 3.959048 3.601344 2.182599 4.081190 4.431460 1.103910 6.280786 7.672785 8.362145 6.010672 8.613490 7.205260 8.431175 9.651203 8.038231 10.518910 9.062446 10.260709 4.465819 4.800071 3.276880 4.487321 2.509359 3.107293 4.153373 3.544258 5.078879 4.034235 5.236538 1.785553 0.000000 6.305952 3.477151 4.609943 4.153653 2.187869 5.049921 5.383342 1.106070 7.216401 8.511756 9.022763 7.135454 9.535115 8.355534 9.485006 10.367852 8.440911 11.094377 9.319214 10.624664 4.719003 5.526531 3.644965 4.706925 2.497414 2.511928 5.439330 4.440107 6.086343 5.272628 6.044488 1.783569 1.796883 0.000000 2.734585 4.651470 4.050212 5.930125 5.130289 2.525419 6.028023 5.701472 2.184398 3.469613 4.758057 1.093525 3.900570 2.167750 3.429937 5.884170 5.247926 7.146623 6.631797 7.476016 4.583489 4.568026 6.578891 6.579297 4.514888 6.076072 2.325891 2.274010 5.672745 5.708064 7.121038 6.509147 5.062464 6.300775 0.000000 4.576538 8.288820 6.977934 9.349724 8.896636 5.876088 9.354689 9.988366 3.425684 2.165032 2.693010 3.902503 1.095699 3.426487 2.170223 2.714088 3.953954 3.960114 4.890068 4.902506 6.973423 7.002387 10.304607 9.508218 8.176660 9.451221 6.066064 6.155251 8.536413 9.450268 10.299134 10.795454 9.658055 10.520540 4.995987 0.000000 4.641092 7.136313 6.448258 8.385625 7.567693 4.914715 8.342311 8.044853 3.442676 3.959618 5.452849 2.172124 3.434325 1.095648 2.181756 6.248389 6.358724 7.646197 7.735007 8.307443 6.885029 6.850154 9.040927 9.022052 6.861221 8.499905 4.659599 4.680933 7.885321 7.948468 9.405978 8.881262 7.309956 8.541810 2.486673 4.338588 0.000000 5.330762 8.649010 7.615118 9.839606 9.169909 6.200579 9.773017 9.940684 3.926858 3.466429 4.694254 3.440003 2.177564 2.181721 1.094852 5.033319 5.876336 6.377275 7.058920 7.283016 7.841158 7.825809 10.659559 10.262894 8.407348 9.943863 6.132783 6.206258 9.098985 9.585322 10.793966 10.791911 9.364924 10.438443 4.337981 2.498340 2.523681 0.000000 4.643250 8.162950 6.747096 8.921163 9.025497 6.017375 8.748380 10.274237 4.000729 2.721322 2.181617 4.943435 2.747910 4.944636 3.999668 1.096226 3.435123 2.171138 3.910452 3.437692 6.751210 6.422526 9.979996 8.900752 8.519622 9.446380 6.159469 6.656147 7.776382 9.029275 9.534534 10.916245 10.081852 10.944075 5.941036 2.308114 5.945746 4.499442 0.000000 2.406990 5.237322 3.841106 6.206515 5.591778 3.607122 6.767742 7.011867 2.917345 2.775013 2.176144 4.219138 4.038958 5.133939 5.065161 3.431427 1.092763 3.915412 2.173794 3.441880 3.240820 4.022967 7.125115 6.015424 4.958048 5.741394 4.485516 3.956423 6.146279 7.242411 7.637851 7.755920 7.145233 7.445583 4.768299 4.465486 6.147466 6.041777 4.340712 0.000000 6.103801 9.248752 7.783818 9.782099 10.089755 7.488173 9.688372 11.499712 5.905497 4.694922 3.457786 7.095105 5.034968 7.301171 6.387350 2.174053 3.918635 1.096054 3.436499 2.180502 7.553635 7.303388 10.869726 9.479777 9.675320 10.258469 7.802760 8.217040 8.683329 10.210676 10.304832 12.058951 11.518466 12.141026 8.024718 4.468975 8.345926 6.876426 2.493289 5.011368 0.000000 4.632483 6.801897 5.455193 7.385098 7.178776 5.730309 7.940917 8.704659 5.231532 4.725931 3.452317 6.610919 5.842056 7.431994 7.105248 3.910701 2.172024 3.435463 1.096174 2.179429 4.681433 5.311737 8.320199 6.836300 6.748575 6.991086 6.559872 6.231485 7.255277 8.667003 8.575166 9.290832 9.056528 9.109598 7.199361 5.882840 8.492463 7.974089 5.006607 2.496692 4.346058 0.000000 6.113668 8.690587 7.269901 9.127069 9.328437 7.388215 9.342329 10.843389 6.384823 5.448542 3.955619 7.762020 6.233716 8.307348 7.637159 3.443536 3.447331 2.183245 2.183929 1.095881 6.733390 6.851437 10.154601 8.585351 8.960088 9.229903 7.978595 8.062993 8.462976 10.062575 9.880814 11.367292 11.096774 11.368640 8.541716 5.899925 9.402261 8.322776 4.343493 4.347164 2.517591 2.515782 0.000000 C18H23NO 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 0 246.19869999999986 AuxInfo=1/0/N:7,8,4,5,20,18,19,15,14,16,17,13,12,3,6,11,10,9,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:43ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s10;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4410905 0.1673363 0.1345107 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= 13861 NPrTT= 69867 LenC2= 11942 LenP2D= 37177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.62D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.199451631711 -828.313796251037 -0.114344619326 -828.509538787846 -0.195742536809 -828.514121606292 -0.004582818447 -828.537551948063 -0.023430341771 -828.538682266002 -0.001130317939 -828.538729239735 -0.000046973733 -828.538746247808 -0.000017008073 -828.538846860120 -0.000100612312 -828.538846672834 0.000000187286 -828.538847138801 -0.000000465968 -828.538847194614 -0.000000055813 -828.538847206832 -0.000000012218 -828.538847207178 -0.000000000346 -828.538847207205 -0.000000000027 -828.538847207207 -0.000000000002 -828.538847207 16 8.241490957584e+02 -4.828398346907e+03 1.724371386833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064860. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.03D+02 1.15D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 9.87D+01 2.41D+00. 129 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.86D-01 6.03D-02. 129 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.10D-04 8.43D-04. 71 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.87D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.78D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.03D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.204 -12.801 251.742 18.205 9.747 139.511 396.269 -24.049 468.458 50.182 32.854 233.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3608.300S Tue Jun 6 17:26:16 2017 -18.78661 -13.98888 -9.96247 -9.94865 -9.92165 -9.92138 -9.91949 -9.91245 -9.91033 -9.90492 -9.90245 -9.90132 -9.89896 -9.89864 -9.89769 -9.89752 -9.89721 -9.89390 -9.88435 -9.88251 -0.96352 -0.83681 -0.78058 -0.76118 -0.70492 -0.69525 -0.68755 -0.66666 -0.66284 -0.64930 -0.63185 -0.57686 -0.56112 -0.55860 -0.54056 -0.52212 -0.51810 -0.50585 -0.47870 -0.45427 -0.44120 -0.42910 -0.42652 -0.41428 -0.40736 -0.40016 -0.39635 -0.38659 -0.38237 -0.37890 -0.37059 -0.36546 -0.35955 -0.34329 -0.33853 -0.33453 -0.32658 -0.32134 -0.31519 -0.31321 -0.30921 -0.30825 -0.30220 -0.29577 -0.29121 -0.28799 -0.27098 -0.26882 -0.23963 -0.21692 -0.20698 -0.18435 -0.16282 -0.05367 -0.02822 -0.02492 -0.00476 0.05052 0.07697 0.08435 0.08621 0.09393 0.09905 0.10575 0.11091 0.11641 0.11854 0.12604 0.12761 0.13421 0.13980 0.14099 0.14326 0.14608 0.14927 0.15312 0.16166 0.16771 0.17103 0.17575 0.17857 0.18037 0.18638 0.18922 0.19352 0.19743 0.20329 0.21055 0.21327 0.22044 0.22519 0.22548 0.22904 0.23727 0.25565 0.25716 0.26185 0.27083 0.27202 0.27330 0.28197 0.29009 0.29061 0.30155 0.30240 0.31225 0.31430 0.31845 0.32982 0.33584 0.34150 0.34279 0.35509 0.36253 0.36484 0.36855 0.37323 0.38371 0.38632 0.39058 0.39388 0.39509 0.39944 0.40354 0.41033 0.41559 0.42079 0.42646 0.43385 0.43562 0.44641 0.45087 0.45581 0.46097 0.46803 0.47070 0.47559 0.48388 0.49765 0.50667 0.50705 0.52154 0.52378 0.54832 0.56783 0.58967 0.61155 0.61797 0.62912 0.63164 0.64598 0.64642 0.66002 0.68272 0.69680 0.72001 0.74751 0.76073 0.79552 0.81015 0.82622 0.86540 0.88075 0.89447 0.90567 0.90783 0.92698 0.93294 0.93389 0.94872 0.95218 0.95770 0.96969 0.98704 1.00490 1.00950 1.02067 1.04015 1.05086 1.05350 1.06568 1.07701 1.09091 1.09337 1.11158 1.12588 1.12777 1.13535 1.15346 1.15960 1.18414 1.19099 1.19729 1.23547 1.24941 1.25947 1.29361 1.30051 1.32768 1.36092 1.37087 1.41626 1.48283 1.50540 1.52944 1.81319 22.27231 22.44271 22.49547 22.53308 22.54197 22.55287 22.56434 22.58455 22.61355 22.62857 22.64333 22.65222 22.66617 22.67690 22.68937 22.72549 22.78443 22.79251 31.53638 41.57488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.281290 -0.109838 -0.401407 -0.324915 -0.329155 -0.292970 -0.671179 -0.669725 0.225058 0.187350 0.343878 -0.365607 -0.374248 -0.242674 -0.263225 -0.410477 -0.359549 -0.237764 -0.237256 -0.247014 0.211598 0.225898 0.204912 0.190642 0.206333 0.192741 0.226893 0.203667 0.212378 0.226209 0.208263 0.209242 0.225111 0.208244 0.249107 0.246497 0.225399 0.226609 0.241939 0.250207 0.222496 0.221609 0.226011 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 N C C C C C C C C C C C C C C C C C C -0.281290 -0.109838 0.036088 0.070639 0.069920 0.137590 -0.024329 -0.027127 0.225058 0.187350 0.343878 -0.116501 -0.127751 -0.017275 -0.036616 -0.168538 -0.109342 -0.015268 -0.015647 -0.021002 0.00000 -8.32610005e-01 -2.88325553e-02 -8.72246506e-02 2.40203945e+02 -1.28008361e+01 2.51742026e+02 1.82052625e+01 9.74717283e+00 1.39510501e+02 -0.0009 -0.0008 -0.0007 4.5050 6.1435 8.2885 17.1980 27.6649 39.2901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6521 27.6419 39.2781 53.3648 71.4537 78.2305 85.1313 94.1190 122.3360 149.2451 173.5731 185.4548 209.7979 224.4257 244.8716 284.7727 294.2999 303.2686 318.5834 353.7961 400.7929 406.6701 435.4019 461.9777 479.9820 501.4493 545.1418 564.8172 582.7277 608.3934 618.9135 701.2342 713.9405 730.6050 746.5399 755.5707 775.6408 792.3146 796.0407 806.7524 819.8775 848.8586 855.1823 915.6800 917.7387 937.3490 968.0631 971.9773 973.5154 987.6337 991.0498 991.3973 994.4970 1036.3914 1055.9449 1062.7248 1063.9558 1075.9098 1082.8098 1084.7311 1094.2094 1121.1210 1123.3071 1163.1174 1171.9018 1175.9611 1195.2033 1208.3276 1211.4045 1237.3598 1262.2401 1279.8585 1288.2581 1289.4258 1291.8028 1320.6514 1328.8346 1362.0953 1365.4854 1371.1922 1373.6400 1387.8995 1388.4959 1393.2849 1422.9562 1443.1756 1461.2829 1462.4660 1467.2956 1470.3996 1474.9878 1480.3033 1485.9502 1487.2907 1491.4411 1500.9999 1577.0292 1589.4998 1603.5351 1611.7711 2856.2630 2864.7923 2912.2933 2963.0704 2982.7995 2984.3307 3021.2258 3031.1562 3034.7219 3065.6713 3075.7707 3077.3968 3091.3921 3091.8372 3119.8238 3127.6477 3129.1097 3138.6121 3142.3245 3157.9115 3158.6031 3171.1044 3178.2908 3.4502 3.9163 4.1386 3.5227 3.0287 3.5404 2.0376 3.9140 2.7179 2.6127 2.0322 1.7624 4.2494 1.3963 2.8479 2.0973 2.9317 3.5984 3.4524 3.4487 3.2606 2.9018 3.0777 2.8958 3.0539 3.3701 4.1813 3.4015 6.5337 6.8314 6.3919 1.7563 4.8946 2.5868 3.0423 1.4413 1.9696 1.4000 1.1314 1.9354 1.5898 1.2510 1.4223 1.7801 1.4728 1.3939 6.8108 1.3401 1.4134 4.1048 1.5738 2.0813 6.1902 2.0640 2.0666 2.6179 1.7067 1.8700 1.6340 2.1923 2.8155 1.7730 1.7165 1.4143 1.0518 1.0696 1.1189 2.2691 3.3098 1.6401 2.0150 1.1247 1.2198 1.8874 1.2165 1.3618 1.3410 1.3689 1.7240 2.3729 6.2204 1.2376 1.2438 1.5493 2.3215 2.3780 1.0956 1.0587 1.4351 1.0758 1.3268 1.0829 1.0787 1.0939 1.0803 2.5088 5.8483 6.9150 6.3245 6.0713 1.0719 1.0714 1.0704 1.0573 1.0357 1.0357 1.0877 1.1018 1.0879 1.0948 1.0982 1.0981 1.1004 1.1004 1.0844 1.0871 1.0861 1.0907 1.0935 1.0972 1.0961 1.0984 1.0959 0.0006 0.0018 0.0038 0.0059 0.0091 0.0128 0.0087 0.0204 0.0240 0.0343 0.0361 0.0357 0.1102 0.0414 0.1006 0.1002 0.1496 0.1950 0.2065 0.2543 0.3086 0.2827 0.3438 0.3641 0.4145 0.4993 0.7321 0.6393 1.3072 1.4898 1.4426 0.5088 1.4699 0.8135 0.9990 0.4848 0.6982 0.5178 0.4224 0.7422 0.6296 0.5311 0.6129 0.8794 0.7309 0.7216 3.7606 0.7459 0.7892 2.3590 0.9108 1.2052 3.6071 1.3062 1.3577 1.7420 1.1383 1.2754 1.1287 1.5199 1.9861 1.3130 1.2761 1.1273 0.8511 0.8715 0.9417 1.9519 2.8617 1.4795 1.8915 1.0855 1.1927 1.8489 1.1960 1.3994 1.3951 1.4963 1.8939 2.6286 6.9153 1.4046 1.4129 1.7720 2.7695 2.9182 1.3784 1.3342 1.8204 1.3705 1.7007 1.3981 1.4033 1.4257 1.4158 3.3302 8.5695 10.2935 9.5816 9.2927 5.1524 5.1806 5.3492 5.4693 5.4294 5.4347 5.8495 5.9643 5.9032 6.0624 6.1210 6.1273 6.1961 6.1975 6.2185 6.2656 6.2655 6.3305 6.3615 6.4469 6.4432 6.5080 6.5223 0.0416 0.1152 0.1500 0.1581 0.4945 0.1952 0.2788 2.2284 0.7322 1.9037 0.7918 1.1915 0.2022 0.1226 1.5773 1.1345 0.6474 1.7764 0.6463 0.0667 5.7896 0.4893 1.0143 13.7357 0.6485 5.1506 1.6156 3.4841 10.2657 6.7103 0.6125 51.4434 8.3010 36.8296 8.3262 92.3572 22.7427 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