Gaussian 09 GINC-KIMIK2023 CBGUSER 000036991 EM64L-G09RevD.01 4-May-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 294.26309999999984 0 1 AuxInfo=1/0/N:11,8,22,20,21,18,19,12,13,14,15,10,7,5,9,16,17,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:45SOONCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s5;s6;s1s7;s7;s9;s9;s12;s13;s3s14s15;s1;s17;s17;s18;s19;s20s21;s5;s6;s7;s4;s8;s8;s8;s10;s10;s11;s11;s11;s12;s13;s2;s14;s15;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4877.inp" -scrdir="/scratch/" chk=000036991.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 000036991 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 32 16 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 31.9720718 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 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 0 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 10 17 6 37 16 44 5 7 26 6 8 23 9 24 10 11 25 27 28 29 12 13 30 31 32 33 34 14 35 15 36 16 38 16 39 18 19 20 40 21 41 22 42 22 43 45 1.8196 1.7887 1.4303 0.9724 1.3611 0.9726 1.4683 1.4525 1.0199 1.5454 1.5299 1.0921 1.5138 1.0979 1.5338 1.5289 1.092 1.0952 1.0964 1.0945 1.3836 1.3838 1.0966 1.096 1.0947 1.0967 1.0939 1.3949 1.086 1.3949 1.0855 1.3948 1.0869 1.3949 1.0866 1.3917 1.3918 1.395 1.0867 1.3949 1.0871 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 6 16 5 5 7 4 4 4 6 6 8 2 2 2 5 5 9 4 4 4 10 10 11 5 5 5 27 27 28 6 6 12 1 1 1 7 7 30 7 7 7 32 32 33 9 9 14 9 9 15 12 12 16 13 13 16 3 3 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 37 44 7 26 26 6 8 23 8 23 23 5 9 24 9 24 24 10 11 25 11 25 25 27 28 29 28 29 29 12 13 13 7 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 38 38 16 39 39 14 15 15 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 45 45 101.3034 107.3057 108.9025 110.5277 109.7888 110.099 109.6262 107.9774 110.565 112.575 106.1934 109.9192 110.0073 106.7748 106.7679 113.6927 109.5512 109.7912 108.3441 108.2601 111.3062 113.2004 106.3404 109.418 111.1678 112.0494 112.8823 106.6215 104.8444 108.8447 119.1982 119.1698 121.632 112.7465 106.9615 108.9507 110.194 110.9682 106.7676 112.6987 111.7916 112.284 108.6934 104.3789 106.543 119.1794 121.4891 119.3315 119.1831 121.983 118.8272 120.0106 119.2805 120.7089 120.0008 119.6698 120.3291 119.9694 120.0364 119.9942 119.7903 119.7604 120.4493 119.7819 121.5054 118.7107 119.7721 121.2025 119.0254 119.9915 120.0152 119.9933 120.001 120.009 119.99 120.0042 119.9961 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 37 37 37 44 44 7 7 7 26 26 26 5 5 5 26 26 26 4 4 4 8 8 8 23 23 23 4 4 4 6 6 6 23 23 23 2 2 5 5 24 24 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 6 6 13 13 6 6 12 12 9 9 35 35 9 9 36 36 12 12 38 38 13 13 39 39 1 1 19 19 1 1 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 17 17 6 6 6 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 30 31 18 19 5 9 24 14 15 6 8 23 6 8 23 10 11 25 10 11 25 2 9 24 2 9 24 2 9 24 27 28 29 27 28 29 27 28 29 12 13 12 13 12 13 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 38 16 38 16 39 16 39 3 15 3 15 3 14 3 14 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 45 21 45 20 45 20 45 60.0022 -178.7187 -63.6553 59.9976 -120.0115 54.6864 178.4938 -64.108 -0.0276 -179.9743 176.5844 -60.4456 59.8392 -61.7679 61.2021 -178.513 176.6301 -60.2462 60.0488 55.1657 178.2894 -61.4156 -58.1559 -177.8387 58.9165 -178.3628 61.9544 -61.2904 61.3097 -58.3731 178.3821 -167.206 -48.0107 75.3017 -46.0529 73.1425 -163.5452 72.1045 -168.7001 -45.3877 115.2271 -64.7277 -123.2718 56.7733 -0.1583 179.8868 179.5668 60.1434 -57.9 59.4831 -59.9403 -177.9837 -60.6888 179.8879 61.8445 75.5221 -47.2555 -166.9409 -164.3463 72.8762 -46.8093 -45.9448 -168.7223 71.5922 -179.9529 0.0766 0.0008 -179.9696 179.9625 0.9188 0.0088 -179.035 -0.007 -179.977 179.9641 -0.0059 -0.0122 -179.8101 179.062 -0.7359 -179.9433 0.0035 0.0263 179.9731 179.953 0.0062 -0.2505 179.8028 179.9817 0.4965 -0.0091 -179.4943 -179.9762 0.1014 0.0146 -179.9078 0.001 -179.9015 179.5006 -0.4019 -0.012 -179.9794 179.912 -0.0554 0.0015 -179.9835 179.9041 -0.0809 0.004 179.989 179.9715 -0.0435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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= 16653 NPrTT= 83151 LenC2= 13883 LenP2D= 42960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.69D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00221 0.00247 0.00341 0.00419 0.00462 0.00589 0.00645 0.00701 0.01604 0.01908 0.02133 0.02154 0.02156 0.02157 0.02157 0.02159 0.02159 0.02164 0.02167 0.02171 0.02179 0.02193 0.02197 0.02208 0.02222 0.02225 0.02276 0.02295 0.02527 0.04043 0.04494 0.04707 0.04946 0.05040 0.05375 0.05441 0.05494 0.05537 0.05596 0.05739 0.06030 0.06270 0.06672 0.08100 0.11606 0.12181 0.13945 0.14716 0.15244 0.15826 0.15919 0.15961 0.15996 0.15998 0.16000 0.16000 0.16002 0.16007 0.16011 0.16017 0.16056 0.16167 0.16250 0.16743 0.16969 0.17270 0.18178 0.18553 0.20643 0.21559 0.21996 0.22019 0.22165 0.22616 0.23162 0.23371 0.23947 0.24158 0.24492 0.24958 0.25274 0.25471 0.26667 0.28463 0.29342 0.29737 0.30213 0.31422 0.32089 0.33697 0.34031 0.34063 0.34085 0.34177 0.34257 0.34318 0.34364 0.34464 0.34598 0.34913 0.35130 0.35182 0.35192 0.35223 0.35259 0.35268 0.35269 0.35324 0.35414 0.37170 0.42289 0.42464 0.42527 0.42700 0.43331 0.43612 0.44317 0.45979 0.46433 0.46514 0.46546 0.47102 0.47187 0.47962 0.49136 0.51499 0.52836 0.53608 RFO step: Lambda=-5.62295961D-09. 1 2 0.00067002 0.00000017 0.00000009 0.00000001 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 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 3.58805 3.49679 2.75886 1.91514 2.66229 1.86948 2.82939 2.83070 1.95229 2.97861 2.91226 2.08748 2.87198 2.10935 2.91992 2.91209 2.10811 2.08682 2.09393 2.08880 2.67262 2.68182 2.08600 2.08856 2.08563 2.08863 2.08673 2.67088 2.07353 2.65998 2.06872 2.67373 2.07516 2.67336 2.06776 2.67541 2.67362 2.67158 2.07076 2.67446 2.06904 2.67441 2.07058 2.67215 2.07052 2.07044 1.74019 1.78228 1.93208 2.05772 1.91671 1.92356 1.86104 1.98282 1.86796 1.97095 1.85994 1.91422 1.87417 1.91828 1.92449 1.96322 1.87701 1.90615 1.86259 1.94036 1.93933 1.94034 1.88120 1.89931 1.93617 1.93423 1.93833 1.88242 1.88503 1.88557 2.11536 2.09804 2.06955 1.97847 1.83886 1.86363 1.93610 1.94404 1.89751 1.95792 1.92274 1.91144 1.88821 1.87896 1.90336 2.11355 2.08947 2.08011 2.11313 2.06825 2.10110 2.08326 2.09759 2.10227 2.08645 2.12257 2.07410 2.14401 2.03885 2.10028 2.09859 2.08677 2.09702 2.09176 2.09053 2.10071 2.09058 2.08761 2.10499 2.09743 2.08866 2.09699 2.09827 2.08816 2.09674 2.09116 2.09584 2.09616 1.34681 -2.81620 -0.80044 1.23563 -1.94888 0.51929 2.66002 -1.52085 -0.01041 3.12058 2.62836 -1.47236 0.64313 -1.43256 0.74991 2.86539 3.01942 -1.14520 0.97302 0.80044 2.91901 -1.24596 -0.71821 -2.83088 1.35280 -2.90789 1.26262 -0.83688 1.27249 -0.84018 -2.93968 3.10922 -1.08336 1.01263 -1.05166 1.03894 3.13492 1.01984 3.11044 -1.07676 2.52112 -0.64432 -1.67484 1.44290 0.40776 -2.75769 -2.95290 1.26559 -0.85063 1.21170 -0.85300 -2.96922 -0.86844 -2.93314 1.23383 1.18097 -0.92358 -3.01700 -3.02976 1.14887 -0.94456 -0.96049 -3.06504 1.12472 3.09986 -0.05318 -0.01826 3.11188 -3.10350 0.07829 0.01486 -3.08653 0.00757 3.13661 -3.12263 0.00642 -0.00081 -3.13053 3.09983 -0.02989 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0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00004 0.00002 -0.00002 0.00004 0.00002 0.00000 0.00005 -0.00002 -0.00001 0.00002 -0.00007 0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 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 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00007 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00032 0.00031 0.00032 0.00050 0.00046 0.00016 0.00012 0.00017 -0.00002 -0.00003 -0.00041 -0.00037 -0.00037 -0.00039 -0.00035 -0.00034 -0.00054 -0.00058 -0.00057 -0.00054 -0.00058 -0.00057 0.00004 0.00006 0.00005 0.00005 0.00007 0.00006 0.00000 0.00002 0.00001 -0.00023 -0.00024 -0.00023 -0.00024 -0.00025 -0.00024 -0.00021 -0.00022 -0.00021 0.00025 0.00026 0.00020 0.00021 0.00020 0.00021 -0.00011 -0.00013 -0.00011 -0.00004 -0.00006 -0.00004 -0.00009 -0.00011 -0.00009 0.00006 0.00008 0.00005 0.00001 0.00003 0.00000 0.00006 0.00008 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00004 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 3.58801 3.49681 2.75884 1.91518 2.66231 1.86948 2.82945 2.83068 1.95227 2.97863 2.91220 2.08749 2.87194 2.10935 2.91989 2.91213 2.10811 2.08682 2.09393 2.08880 2.67263 2.68181 2.08600 2.08856 2.08563 2.08863 2.08672 2.67086 2.07353 2.65998 2.06872 2.67373 2.07516 2.67334 2.06775 2.67540 2.67362 2.67158 2.07075 2.67446 2.06904 2.67440 2.07058 2.67214 2.07052 2.07044 1.74023 1.78225 1.93207 2.05769 1.91671 1.92360 1.86100 1.98280 1.86795 1.97102 1.85992 1.91424 1.87414 1.91830 1.92450 1.96319 1.87702 1.90617 1.86258 1.94031 1.93934 1.94034 1.88122 1.89933 1.93618 1.93428 1.93832 1.88238 1.88503 1.88556 2.11534 2.09806 2.06955 1.97850 1.83887 1.86362 1.93608 1.94402 1.89752 1.95792 1.92272 1.91145 1.88820 1.87894 1.90339 2.11354 2.08945 2.08014 2.11313 2.06824 2.10111 2.08326 2.09759 2.10227 2.08644 2.12257 2.07412 2.14398 2.03887 2.10029 2.09857 2.08676 2.09705 2.09174 2.09052 2.10073 2.09056 2.08761 2.10501 2.09743 2.08866 2.09698 2.09826 2.08816 2.09674 2.09117 2.09583 2.09616 1.34713 -2.81589 -0.80012 1.23613 -1.94843 0.51945 2.66014 -1.52069 -0.01043 3.12055 2.62795 -1.47272 0.64276 -1.43295 0.74956 2.86504 3.01888 -1.14577 0.97245 0.79989 2.91843 -1.24653 -0.71817 -2.83083 1.35285 -2.90784 1.26269 -0.83683 1.27249 -0.84016 -2.93968 3.10899 -1.08360 1.01240 -1.05191 1.03869 3.13468 1.01962 3.11022 -1.07697 2.52137 -0.64407 -1.67464 1.44311 0.40796 -2.75747 -2.95301 1.26546 -0.85075 1.21166 -0.85306 -2.96926 -0.86853 -2.93325 1.23373 1.18103 -0.92350 -3.01695 -3.02976 1.14889 -0.94455 -0.96043 -3.06497 1.12477 3.09988 -0.05317 -0.01825 3.11188 -3.10351 0.07827 0.01486 -3.08655 0.00757 3.13662 -3.12263 0.00642 -0.00082 -3.13052 3.09984 -0.02987 3.13753 0.00691 0.00851 -3.12211 -3.14150 -0.01023 -0.01146 3.11980 3.11513 -0.00533 0.01675 -3.10371 -3.10260 0.03736 -0.00393 3.13602 -0.01583 -3.14094 3.10450 -0.02060 -0.00988 3.13727 3.13337 -0.00266 0.00210 -3.13244 3.12712 -0.00742 0.01080 -3.13785 -3.13638 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002925 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272987e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 10 17 6 37 16 44 5 7 26 6 8 23 9 24 10 11 25 27 28 29 12 13 30 31 32 33 34 14 35 15 36 16 38 16 39 18 19 20 40 21 41 22 42 22 43 45 1.8987 1.8504 1.4599 1.0134 1.4088 0.9893 1.4973 1.4979 1.0331 1.5762 1.5411 1.1046 1.5198 1.1162 1.5452 1.541 1.1156 1.1043 1.1081 1.1053 1.4143 1.4192 1.1039 1.1052 1.1037 1.1053 1.1042 1.4134 1.0973 1.4076 1.0947 1.4149 1.0981 1.4147 1.0942 1.4158 1.4148 1.4137 1.0958 1.4153 1.0949 1.4152 1.0957 1.414 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 16 5 5 7 4 4 4 6 6 8 2 2 2 5 5 9 4 4 4 10 10 11 5 5 5 27 27 28 6 6 12 1 1 1 7 7 30 7 7 7 32 32 33 9 9 14 9 9 15 12 12 16 13 13 16 3 3 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 37 44 7 26 26 6 8 23 8 23 23 5 9 24 9 24 24 10 11 25 11 25 25 27 28 29 28 29 29 12 13 13 7 30 31 30 31 31 32 33 34 33 34 34 14 35 35 15 36 36 16 38 38 16 39 39 14 15 15 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 45 45 99.7055 102.1172 110.7002 117.8987 109.8193 110.2119 106.6295 113.6074 107.0261 112.9273 106.5667 109.677 107.3822 109.9091 110.2649 112.4843 107.545 109.2145 106.7187 111.1745 111.1152 111.1732 107.7847 108.8224 110.9345 110.823 111.058 107.8548 108.0041 108.0354 121.201 120.2091 118.5762 113.358 105.3588 106.778 110.9302 111.3852 108.7191 112.1803 110.1647 109.5174 108.1862 107.6563 109.0546 121.0976 119.7177 119.1815 121.0733 118.5021 120.3842 119.3621 120.1828 120.4511 119.5446 121.6145 118.8374 122.8428 116.8174 120.337 120.2404 119.5634 120.1503 119.8488 119.7783 120.3617 119.7814 119.6113 120.6073 120.1737 119.6711 120.1484 120.222 119.6426 120.1346 119.8146 120.083 120.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 10 10 37 37 37 44 44 7 7 7 26 26 26 5 5 5 26 26 26 4 4 4 8 8 8 23 23 23 4 4 4 6 6 6 23 23 23 2 2 5 5 24 24 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 6 6 13 13 6 6 12 12 9 9 35 35 9 9 36 36 12 12 38 38 13 13 39 39 1 1 19 19 1 1 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 17 17 6 6 6 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 30 31 18 19 5 9 24 14 15 6 8 23 6 8 23 10 11 25 10 11 25 2 9 24 2 9 24 2 9 24 27 28 29 27 28 29 27 28 29 12 13 12 13 12 13 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 38 16 38 16 39 16 39 3 15 3 15 3 14 3 14 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 45 21 45 20 45 20 77.1665 -161.3566 -45.8619 70.7965 -111.6628 29.753 152.4079 -87.1385 -0.5965 178.7963 150.5942 -84.3598 36.8484 -82.0795 42.9665 164.1747 172.9999 -65.615 55.75 45.8618 167.2469 -71.3881 -41.1504 -162.1976 77.5098 -166.6101 72.3427 -47.9499 72.9083 -48.1389 -168.4315 178.1453 -62.0722 58.0191 -60.2559 59.5266 179.6179 58.4324 178.2149 -61.6937 144.4495 -36.917 -95.9615 82.672 23.3628 -158.0037 -169.1887 72.5128 -48.7377 69.4253 -48.8732 -170.1237 -49.7579 -168.0564 70.6931 67.6647 -52.9173 -172.8616 -173.5927 65.8252 -54.119 -55.0321 -175.6141 64.4416 177.6091 -3.0472 -1.0461 178.2975 -177.8175 4.4857 0.8515 -176.8454 0.4335 179.7148 -178.9136 0.3677 -0.0463 -179.3662 177.6074 -1.7125 179.7685 0.3963 0.4892 -178.883 -179.9959 -0.587 -0.657 178.7519 178.4853 -0.3032 0.9592 -177.8293 -177.7664 2.14 -0.2235 179.6829 -0.9075 -179.9625 177.8739 -1.1811 -0.5676 179.7513 179.5269 -0.1541 0.1204 -179.4764 179.1708 -0.4259 0.6195 -179.7838 -179.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.26309999999984 AuxInfo=1/0/N:11,8,22,20,21,18,19,12,13,14,15,10,7,5,9,16,17,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:45SOONCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s5;s6;s1s7;s7;s9;s9;s12;s13;s3s14s15;s1;s17;s17;s18;s19;s20s21;s5;s6;s7;s4;s8;s8;s8;s10;s10;s11;s11;s11;s12;s13;s2;s14;s15;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.751879 0.000000 11.475940 6.207267 0.000000 4.074805 2.854462 7.837484 0.000000 5.196505 2.438506 6.421036 1.468335 0.000000 6.513408 1.430269 5.641894 2.463432 1.545373 0.000000 2.796781 4.175565 8.735188 1.452452 2.400275 3.762364 0.000000 5.379402 3.804265 6.417959 2.425533 1.529884 2.558115 2.831403 0.000000 7.754065 2.363668 4.128120 3.830350 2.561197 1.513774 4.957778 3.096547 0.000000 1.819642 5.070418 10.158494 2.421668 3.743032 4.882685 1.533814 4.192493 6.235503 0.000000 3.234175 4.402866 8.609921 2.416382 2.828823 4.205896 1.528939 3.458852 5.155850 2.556940 0.000000 8.761038 3.392903 3.658355 4.825635 3.637459 2.499858 5.993388 3.782318 1.383587 7.211010 6.380623 0.000000 8.071555 2.947488 3.658865 4.427014 3.079002 2.499648 5.329640 3.669034 1.383766 6.711651 5.123817 2.416061 0.000000 9.950367 4.550922 2.386358 6.095452 4.797465 3.781511 7.174115 4.801600 2.396209 8.473477 7.405896 1.394868 2.789663 0.000000 9.348999 4.229409 2.387237 5.785019 4.389190 3.781432 6.629652 4.712824 2.396408 8.052790 6.355225 2.789827 1.394867 2.415925 0.000000 10.214484 4.888770 1.361050 6.499662 5.102316 4.280844 7.448835 5.196968 2.767070 8.844535 7.395087 2.416082 2.416035 1.394834 1.394918 0.000000 1.788654 7.336403 11.306544 4.500748 5.340003 6.749346 3.198769 5.001438 7.834426 2.790385 3.845995 8.681021 8.208650 9.792281 9.376007 10.107667 0.000000 2.758526 7.571563 11.475810 4.742234 5.597883 6.860979 3.724885 5.072506 7.970211 3.245675 4.754254 8.631841 8.549026 9.778367 9.705261 10.269338 1.391674 0.000000 2.758201 7.939187 11.284899 5.214982 5.762978 7.266514 3.847004 5.254976 8.157818 3.852798 4.083409 9.026836 8.351738 10.004993 9.400341 10.175596 1.391775 2.415975 0.000000 4.058872 8.374153 11.621636 5.631237 6.236140 7.475879 4.703881 5.389252 8.418864 4.516194 5.687966 8.932926 9.011231 9.977975 10.048032 10.494939 2.410678 1.395005 2.789911 0.000000 4.058502 8.707970 11.433232 6.034726 6.384764 7.849741 4.801112 5.561376 8.596732 4.970399 5.140377 9.315230 8.824317 10.200244 9.753880 10.403295 2.410559 2.789704 1.394904 2.416055 0.000000 4.572135 8.909293 11.600622 6.218887 6.603271 7.947373 5.168520 5.625206 8.721608 5.242163 5.853391 9.269801 9.142917 10.186952 10.071513 10.560680 2.783481 2.415960 2.416085 1.394825 1.394936 0.000000 5.346640 2.650500 6.249913 2.115508 1.092135 2.126570 2.659668 2.161434 2.745841 4.087475 2.444667 4.020254 2.734726 4.988224 4.024816 4.990188 5.601193 6.095492 5.838919 6.760336 6.529933 6.960157 0.000000 6.692480 2.038888 6.101751 2.700804 2.174649 1.097888 4.070016 2.812880 2.149960 4.987546 4.841977 2.566428 3.402481 3.959178 4.545942 4.766048 6.842598 6.736656 7.495371 7.303615 8.008840 7.919702 3.042420 0.000000 2.944071 4.827759 8.723059 2.110643 2.667989 4.112569 1.092038 2.456612 5.151672 2.118402 2.154155 6.048560 5.563471 7.169352 6.765074 7.482740 2.684844 3.073699 3.191998 3.831643 3.927136 4.203361 3.027597 4.325394 0.000000 4.306572 3.191736 8.146588 1.019908 2.051885 2.675741 2.041557 2.630219 4.098223 2.582283 3.318607 4.853013 4.950031 6.194523 6.270815 6.801383 4.588011 4.529377 5.465196 5.370397 6.180154 6.138401 2.959137 2.479476 2.420502 0.000000 6.436288 4.074955 5.474063 3.381331 2.179496 2.720293 3.885784 1.095237 2.683870 5.280582 4.315389 3.151613 3.189826 3.961761 3.992149 4.324160 5.973256 6.017073 6.087901 6.172373 6.241494 6.282791 2.594468 3.016625 3.503486 3.572500 0.000000 5.379536 4.209521 7.018247 2.611284 2.191368 2.941567 3.066546 1.096420 3.646292 4.144716 4.079317 4.055933 4.489609 5.164662 5.511702 5.799862 4.866388 4.640627 5.302277 4.879426 5.512538 5.313648 3.079953 2.771657 2.566856 2.380831 1.757463 0.000000 4.906200 4.620776 7.002642 2.838024 2.200147 3.508410 2.667691 1.094494 3.988922 4.058247 3.082240 4.746751 4.287205 5.638813 5.257756 5.861164 4.347435 4.583834 4.374989 4.832373 4.634762 4.856561 2.456478 3.866557 2.030064 3.194546 1.735418 1.781932 0.000000 2.382851 4.874826 10.399732 2.676131 4.062373 5.002416 2.171742 4.838816 6.409294 1.096633 2.812271 7.453394 6.840222 8.734202 8.217199 9.070433 3.749146 4.258316 4.775057 5.571261 5.975441 6.310631 4.307011 5.156506 3.039937 2.922647 5.891516 4.872540 4.826536 0.000000 2.409875 5.287281 10.388803 2.669787 4.027516 4.997197 2.181007 4.312283 6.401471 1.095955 3.505584 7.211007 7.078362 8.525899 8.413991 9.060389 2.986401 2.943787 4.233675 4.178994 5.169289 5.146940 4.615985 4.858714 2.474012 2.387145 5.395348 3.983131 4.324174 1.759879 0.000000 4.110640 4.446582 7.830182 2.831411 2.660731 4.061792 2.197190 3.076993 4.719248 3.504316 1.094668 5.941066 4.501760 6.823254 5.614865 6.683834 4.368121 5.241983 4.326160 5.962628 5.175869 5.933600 2.018895 4.823138 2.447576 3.753840 3.733155 3.914370 2.576624 3.864451 4.346631 0.000000 3.790347 3.984437 8.624494 2.598162 3.054757 4.149180 2.187527 4.071816 5.128782 2.938057 1.096675 6.433891 5.018571 7.463754 6.284878 7.400130 4.735275 5.627379 5.074478 6.657504 6.197126 6.905765 2.543141 4.865816 3.072568 3.558960 4.862959 4.718732 3.914068 2.770287 3.902556 1.780597 0.000000 2.749223 5.472527 9.538308 3.376592 3.884955 5.294387 2.191481 4.320301 6.218468 2.747884 1.093869 7.434251 6.117793 8.426867 7.291898 8.364561 3.437826 4.583349 3.502570 5.540805 4.686185 5.583550 3.487902 5.899133 2.597717 4.180033 5.177686 4.880284 3.743061 3.033755 3.784442 1.729036 1.755674 0.000000 8.776311 3.649765 4.530223 4.863323 3.895854 2.718228 6.094610 3.937869 2.159516 7.167950 6.722756 1.086028 3.404725 2.146919 3.875800 3.395659 8.652333 8.439282 9.120638 8.712833 9.374403 9.178353 4.521960 2.318233 6.111405 4.662139 3.441886 3.912321 4.983111 7.435694 7.004132 6.410858 6.818877 7.775751 0.000000 7.519237 2.879473 4.525412 4.145081 2.928250 2.726244 4.887191 3.759085 2.164309 6.256808 4.418862 3.407361 1.085476 3.874896 2.141031 3.391599 7.803369 8.304595 7.907664 8.873373 8.503048 8.966805 2.242537 3.786300 5.241975 4.853438 3.520483 4.697789 4.192841 6.308476 6.772179 3.795151 4.203735 5.365113 4.313785 0.000000 6.109596 0.972372 7.160390 2.413266 2.542950 1.954122 3.727757 3.967574 3.209781 4.383158 4.093298 4.195522 3.827779 5.432603 5.154006 5.830533 6.841011 7.069104 7.569445 7.983396 8.429642 8.618400 2.869476 2.293670 4.505132 2.692505 4.468480 4.243964 4.714168 4.074374 4.570782 4.374671 3.620189 5.114543 4.292658 3.631579 0.000000 10.782239 5.435016 2.641119 6.935409 5.694655 4.645630 8.034574 5.561713 3.378399 9.289070 8.373761 2.147062 3.876468 1.086866 3.405625 2.162223 10.538188 10.412950 10.770693 10.523777 10.877964 10.756398 5.985449 4.625397 7.966634 6.918105 4.691281 5.772976 6.416148 9.583336 9.248425 7.807544 8.469677 9.392789 2.458441 4.961737 6.278923 0.000000 9.781744 4.953387 2.635882 6.449148 5.078569 4.649231 7.157931 5.429801 3.380995 8.601789 6.664391 3.876422 2.151023 3.402856 1.086611 2.158080 9.846310 10.296538 9.757466 10.648160 10.127858 10.566930 4.515254 5.507484 7.315002 7.044759 4.741578 6.324422 5.816139 8.735614 9.069657 5.849991 6.550050 7.516632 4.962405 2.456163 5.848773 4.308026 0.000000 2.916163 7.389736 11.685266 4.632200 5.662716 6.769852 3.831352 5.295347 7.994848 3.062782 5.055033 8.609911 8.701020 9.835878 9.915658 10.432663 2.167553 1.086697 3.409215 2.140895 3.876182 3.391890 6.281984 6.516079 3.384023 4.240825 6.282362 4.730506 5.015613 3.962341 2.440632 5.673225 5.790653 5.007203 8.312285 8.495984 6.799780 10.438155 10.578067 0.000000 2.910245 8.039353 11.337901 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-12.7602 0.3201 12.4401 3.4952 -7.2371 -1.9468 210.9558 71.8850 -18.7497 16.7743 145.0990 -88.8548 20.6865 16.1652 -17.3661 -40.1025 -13093.3522 -1888.8513 -852.5878 61.9775 -445.3100 -209.9153 25.4110 67.9093 32.2129 -2351.5292 -2153.8365 -474.2189 -178.9455 -28.0391 -110.2755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.26309999999984 AuxInfo=1/0/N:11,8,22,20,21,18,19,12,13,14,15,10,7,5,9,16,17,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:45SOONCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s5;s6;s1s7;s7;s9;s9;s12;s13;s3s14s15;s1;s17;s17;s18;s19;s20s21;s5;s6;s7;s4;s8;s8;s8;s10;s10;s11;s11;s11;s12;s13;s2;s14;s15;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406508 0.000000 11.624828 6.407105 0.000000 4.178024 2.635696 7.886080 0.000000 5.422366 2.447599 6.497375 1.497251 0.000000 6.614139 1.459925 5.763982 2.465151 1.576212 0.000000 2.884264 3.825691 8.789629 1.497941 2.566016 3.812554 0.000000 5.950730 3.824859 6.678056 2.542607 1.541104 2.598467 3.362322 0.000000 7.860640 2.439721 4.245201 3.814875 2.574183 1.519786 4.988459 3.222226 0.000000 1.898715 4.623473 10.182880 2.441924 3.848840 4.859643 1.545153 4.579101 6.206907 0.000000 3.389873 3.931292 8.498088 2.507220 3.136335 4.199239 1.541014 4.206722 5.091673 2.546032 0.000000 8.897646 3.689166 3.752653 4.810705 3.478914 2.556742 6.033961 3.541030 1.414287 7.250615 6.308751 0.000000 8.217328 2.855655 3.700162 4.489084 3.349041 2.548372 5.407525 4.218707 1.419160 6.687111 5.091330 2.436047 0.000000 10.089196 4.842129 2.479666 6.090851 4.691968 3.859104 7.210603 4.679115 2.462250 8.510471 7.311502 1.413367 2.823430 0.000000 9.486524 4.230919 2.405081 5.834075 4.592425 3.848807 6.687665 5.212617 2.461182 8.027981 6.279810 2.822456 1.407598 2.454617 0.000000 10.347431 5.053126 1.408824 6.516680 5.142227 4.356914 7.486666 5.399363 2.837697 8.846354 7.291274 2.441421 2.438540 1.414876 1.414679 0.000000 1.850424 7.182996 11.928519 4.624515 5.663845 7.025946 3.487190 5.699637 8.234397 2.865972 4.403398 9.045170 8.790400 10.232433 10.003340 10.663014 0.000000 2.840292 7.617067 12.539872 5.068268 6.153335 7.396595 4.257361 6.030445 8.694442 3.436215 5.436845 9.386503 9.430726 10.644516 10.680576 11.232636 1.415768 0.000000 2.830049 7.777150 11.854019 5.209842 5.959438 7.457566 4.004581 5.794869 8.487183 3.866030 4.704534 9.224153 8.969664 10.293935 10.062834 10.673228 1.414821 2.453217 0.000000 4.157982 8.549168 13.036960 5.964057 6.844904 8.126148 5.276440 6.410295 9.342485 4.696820 6.507534 9.863758 10.171552 11.079158 11.353330 11.765923 2.448555 1.413738 2.830101 0.000000 4.151609 8.703368 12.394547 6.095794 6.684623 8.194642 5.084506 6.204233 9.164137 5.025234 5.918887 9.724381 9.759704 10.758383 10.789033 11.248648 2.448219 2.828875 1.415261 2.447936 0.000000 4.679699 9.055621 12.969763 6.429903 7.092492 8.503077 5.633775 6.495302 9.566999 5.367952 6.717600 10.028565 10.328332 11.136438 11.407187 11.776110 2.829784 2.452107 2.452983 1.415239 1.414040 0.000000 5.476904 2.758903 6.161991 2.104894 1.104649 2.167398 2.643629 2.177543 2.687252 4.113197 2.666711 3.735797 2.992767 4.723604 4.153821 4.887247 5.850821 6.564101 5.979675 7.296443 6.789322 7.401680 0.000000 6.963990 2.122776 6.248110 2.830477 2.188869 1.116219 4.306096 2.727491 2.161548 5.146978 4.988224 2.663957 3.431994 4.066479 4.605410 4.853564 7.218101 7.376163 7.739523 8.014494 8.362695 8.487614 3.069891 0.000000 2.955858 4.638255 8.960452 2.166166 2.836542 4.316392 1.115562 3.125319 5.361229 2.164477 2.174509 6.240337 5.844342 7.362519 7.024829 7.701112 2.985293 3.825275 3.195347 4.639701 4.147478 4.779280 2.874576 4.749568 0.000000 4.298065 3.151279 8.441520 1.033105 2.087576 2.846867 2.092954 2.646661 4.286591 2.533521 3.396712 5.082308 5.182074 6.440120 6.515403 7.050876 4.498819 4.650239 5.221942 5.465196 5.969423 6.075133 2.957820 2.801368 2.543971 0.000000 6.943149 4.229696 5.809661 3.493164 2.193309 2.861208 4.302739 1.104296 2.927816 5.615506 4.912986 2.924349 3.882675 3.857391 4.630790 4.612691 6.673724 7.047567 6.625911 7.339725 6.951753 7.296361 2.519441 3.045182 4.038213 3.692120 0.000000 6.234840 4.087069 7.217677 2.836916 2.194736 2.855287 3.840979 1.108060 3.647590 4.776667 4.928986 3.755016 4.856463 4.992107 5.869186 5.920171 5.859353 5.927970 6.107253 6.217979 6.403195 6.451717 3.103233 2.529381 3.657404 2.526886 1.788185 0.000000 5.413043 4.628127 7.434250 2.808555 2.195662 3.560976 3.129294 1.105344 4.200541 4.335310 4.028474 4.558059 5.028914 5.591798 5.983222 6.221715 4.942224 5.352520 4.857245 5.641031 5.189205 5.566865 2.542742 3.761876 2.542144 2.918734 1.787682 1.791084 0.000000 2.435960 4.405187 10.321797 2.801970 4.241240 4.966974 2.196504 5.232311 6.326967 1.103864 2.722029 7.477835 6.696082 8.733702 8.064596 8.984837 3.795285 4.313329 4.845518 5.640354 6.061377 6.396724 4.465591 5.292925 3.087688 2.985637 6.230160 5.423612 5.159977 0.000000 2.457263 4.869727 10.493551 2.613393 4.026071 4.957686 2.203270 4.518673 6.391607 1.105217 3.508794 7.292389 7.078734 8.621558 8.435906 9.122826 2.856178 2.947052 4.010840 4.130797 4.951097 5.000603 4.546472 5.002727 2.589136 2.245665 5.612846 4.460175 4.311758 1.795298 0.000000 4.317273 3.959388 7.654121 2.855570 2.924338 4.012490 2.208386 3.909030 4.606743 3.517993 1.103669 5.779724 4.458133 6.639400 5.515931 6.517884 5.081342 6.146405 5.127199 7.074417 6.220906 7.109922 2.119468 4.927537 2.508728 3.828756 4.401330 4.810874 3.745927 3.783748 4.378873 0.000000 3.894184 3.442447 8.448899 2.710473 3.410651 4.085326 2.184166 4.734981 4.996648 2.842362 1.105256 6.324816 4.881551 7.331139 6.115759 7.234276 5.167329 6.100001 5.649040 7.266519 6.900807 7.619319 3.005821 4.903686 3.095677 3.609006 5.416980 5.376870 4.777263 2.577220 3.794392 1.789166 0.000000 2.898610 5.004253 9.417971 3.453523 4.166145 5.298083 2.175114 5.080859 6.168165 2.737258 1.104249 7.367615 6.101154 8.332549 7.225369 8.262170 4.056957 5.260882 4.261465 6.364926 5.574930 6.500219 3.669909 6.061521 2.530252 4.225005 5.795345 5.800266 4.718009 2.936094 3.796435 1.782343 1.799404 0.000000 8.918483 4.033023 4.644522 4.831018 3.608726 2.768017 6.137344 3.360045 2.177792 7.242514 6.666022 1.097263 3.433601 2.171152 3.919549 3.432400 8.907251 9.089529 9.135604 9.468224 9.527218 9.683325 4.135930 2.435961 6.278954 4.877964 2.822591 3.257451 4.407406 7.539398 7.118784 6.249525 6.743081 7.721737 0.000000 7.660449 2.525580 4.579874 4.228072 3.371173 2.730371 4.981113 4.539208 2.166824 6.188922 4.436389 3.421740 1.094717 3.917427 2.176815 3.434917 8.435188 9.161829 8.672237 10.024368 9.592089 10.226498 2.860410 3.753626 5.554846 5.043481 4.424613 5.233995 5.239245 6.075131 6.708153 3.870371 4.072571 5.406883 4.329984 0.000000 5.439978 1.013449 7.272240 1.906853 2.291573 1.944124 2.996248 3.731994 3.214097 3.642824 3.228815 4.444644 3.651519 5.664276 5.055553 5.909066 6.284748 6.723840 6.964496 7.728141 7.948653 8.292020 2.665331 2.493053 3.914717 2.455842 4.369518 3.979589 4.360301 3.395205 3.920341 3.498448 2.739766 4.262331 4.674924 3.199656 0.000000 10.930835 5.801916 2.745727 6.928600 5.526409 4.738017 8.073813 5.275850 3.454694 9.355947 8.277854 2.182687 3.921495 1.098129 3.451440 2.186919 10.943519 11.276260 10.968749 11.603456 11.320730 11.627352 5.643769 4.760250 8.147142 7.174047 4.377066 5.456143 6.161673 9.633862 9.384485 7.606993 8.349262 9.291468 2.500488 5.015294 6.607047 0.000000 9.949721 4.898624 2.595322 6.543316 5.391070 4.736282 7.251732 6.109303 3.460479 8.587690 6.628780 3.916369 2.189381 3.436627 1.094210 2.166068 10.580909 11.355636 10.599902 12.081656 11.388799 12.099989 4.799512 5.574038 7.618345 7.310837 5.556402 6.841020 6.794022 8.559347 9.100561 5.820771 6.404556 7.490704 5.013311 2.535075 5.683220 4.342838 0.000000 2.963532 7.470943 12.792170 5.078787 6.313048 7.389114 4.425932 6.341150 8.782306 3.314498 5.645623 9.511774 9.553251 10.830474 10.863340 11.443559 2.178568 1.095797 3.443691 2.183004 3.924279 3.446694 6.821720 7.289281 4.253298 4.555943 7.410458 6.128671 5.824846 3.994574 2.638757 6.473043 6.133528 5.542615 9.183914 9.247791 6.545805 11.478986 11.553719 0.000000 2.943567 7.731866 11.546520 5.300728 5.945551 7.468571 3.962394 5.909209 8.386138 4.051891 4.305309 9.195842 8.703016 10.182076 9.734306 10.422458 2.175165 3.442084 1.094891 3.924960 2.186245 3.448205 5.763505 7.900477 3.175531 5.520879 6.655354 6.403999 4.967036 4.945567 4.464800 4.618104 5.294554 3.707536 9.234277 8.343196 6.953017 10.907729 10.175387 4.342856 0.000000 5.015658 9.073506 13.632025 6.570860 7.457403 8.628401 6.060984 6.956153 9.878820 5.395725 7.382005 10.317495 10.805992 11.562770 12.000923 12.344182 3.439784 2.175508 3.925774 1.095704 3.442243 2.181996 8.023449 8.384248 5.499097 5.934511 7.882818 6.601636 6.275904 6.271330 4.663177 7.973872 8.074895 7.312311 9.822213 10.707850 8.271182 12.027417 12.782809 2.510098 5.020625 0.000000 5.006210 9.324642 12.514162 6.776865 7.187764 8.736123 5.757689 6.608223 9.570179 5.895465 6.437824 10.071881 10.101673 11.003348 11.029973 11.447569 3.439255 3.924529 2.176543 3.442340 1.095672 2.180741 7.182529 8.961498 4.744064 6.737335 7.222847 6.901646 5.532250 6.932073 5.911881 6.584454 7.479494 6.056076 9.915202 9.973204 8.629352 11.530428 11.590665 5.019853 2.514653 4.350139 0.000000 12.208037 6.993804 0.989285 8.388514 6.962224 6.219709 9.352746 6.960185 4.716519 10.740685 9.185640 3.940609 4.420977 2.539563 3.245149 1.987153 12.396235 12.933624 12.304227 13.345945 12.753094 13.261157 6.732241 6.560896 9.463726 8.855645 6.023057 7.401269 7.729348 10.932670 10.971536 8.353473 9.186273 10.123107 4.660682 5.382907 7.862850 2.383034 3.566768 13.195393 12.052276 13.890499 12.854666 0.000000 5.775253 9.904149 13.512158 7.306217 7.853180 9.246571 6.605080 7.089389 10.248440 6.410596 7.706990 10.590338 11.062425 11.654312 12.086456 12.356001 3.925412 3.444627 3.445679 2.181231 2.180345 1.095628 8.188722 9.169268 5.704524 6.904387 7.805156 6.982992 6.151700 7.449032 5.986162 8.027141 8.631373 7.519605 10.182025 11.038151 9.186852 12.062198 12.809012 4.352256 4.354632 2.514746 2.513592 13.739651 0.000000 0.5581923 0.0869722 0.0820248 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= 264 264 265 265 265 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 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= 16653 NPrTT= 83151 LenC2= 13585 LenP2D= 41602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.77D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 261 262 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1301.19862923313 -1301.32254279998 -0.123913566856 -1301.62325746369 -0.300714663706 -1301.63079298114 -0.007535517454 -1301.64549734158 -0.014704360441 -1301.64674979427 -0.001252452687 -1301.64679468126 -0.000044886992 -1301.64680187646 -0.000007195200 -1301.64671521349 0.000086662969 -1301.64671520483 0.000000008667 -1301.64671545944 -0.000000254612 -1301.64671561501 -0.000000155566 -1301.64671561954 -0.000000004535 -1301.64671561990 -0.000000000359 -1301.64671561998 -0.000000000076 -1301.64671561995 0.000000000022 -1301.64671562 16 1.297556437159e+03 -6.775153658440e+03 2.313806519767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.26903970e-01 1.35112912e+00 -1.11956897e+00 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 8 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 -0.022672071 -0.023316571 0.018143038 0.019098712 -0.017740128 0.010261464 0.020387735 0.010716596 0.023723277 0.012601070 -0.018915055 0.001413293 0.007981741 0.013710277 -0.016493154 -0.000006304 0.008622654 0.000195461 -0.013121388 -0.015471118 0.010285661 0.015877998 0.017154625 0.005042994 -0.034972433 -0.017834844 -0.015572772 0.015957186 -0.004510219 -0.005244658 -0.007930440 0.000027558 0.011497472 0.009192408 0.008608155 -0.007273305 0.009940057 0.004011914 0.015249644 -0.001081028 0.001932337 -0.013606979 0.000932051 -0.002699531 0.017776298 -0.011609715 -0.006981356 -0.007118910 0.003553241 -0.004718864 -0.001917825 -0.001004241 0.000957564 -0.014932858 -0.001263569 0.002057274 0.015344360 0.000082437 0.003360395 -0.010305887 -0.002660355 0.007781137 0.006965840 -0.001881866 0.014364536 -0.001936503 -0.000935046 -0.004009322 0.004588897 -0.003789152 0.009691919 -0.011389240 -0.005401250 0.012064101 0.000916954 -0.000072343 0.001867032 -0.012216481 0.006506906 0.004240996 0.000200291 -0.003520710 -0.000917858 -0.006066915 -0.005936501 0.000172220 0.002517390 -0.000467692 -0.004994143 0.002788342 0.000834900 0.002465448 -0.007006898 0.005220968 0.004142417 0.000413583 0.004298187 -0.004334201 -0.002657952 -0.009197123 -0.000259301 -0.000285387 -0.003076061 -0.001779998 -0.005441587 -0.003763782 -0.004312879 0.002038416 -0.017440184 -0.011946993 0.000312233 0.005611634 0.004665436 -0.004700517 0.004146730 0.002083409 0.004474996 0.000040627 -0.006310253 -0.002809635 0.001458857 -0.004587360 0.004062780 -0.000704207 0.001790538 -0.006338082 -0.000435102 0.003836567 0.005153345 0.010201678 0.008830350 -0.008840466 -0.000982561 0.006484537 -0.001210015 0.034972433 0.009487079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1301.68155494600 -1301.68156522441 -0.000010278410 -1301.68156519166 0.000000032750 -1301.68156526991 -0.000000078258 -1301.68156527454 -0.000000004623 -1301.68156527587 -0.000000001332 -1301.68156527593 -0.000000000064 -1301.68156527590 0.000000000028 -1301.68156528 8 1.295933013679e+03 -6.669155756484e+03 2.261785598564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.087061 -18.788679 -18.728116 -14.004186 -9.963385 -9.945752 -9.945414 -9.943111 -9.936496 -9.934773 -9.922036 -9.921511 -9.921245 -9.920930 -9.920450 -9.906515 -9.905399 -9.902287 -9.897916 -9.897328 -9.893260 -9.887565 -7.687989 -5.711431 -5.706659 -5.696695 -0.965379 -0.908635 -0.837806 -0.793573 -0.772204 -0.740672 -0.710179 -0.689039 -0.687971 -0.674258 -0.664218 -0.651479 -0.606866 -0.599660 -0.563566 -0.559166 -0.550921 -0.535084 -0.523474 -0.519601 -0.487645 -0.470724 -0.455681 -0.439266 -0.430511 -0.425410 -0.418561 -0.414074 -0.409205 -0.399899 -0.387830 -0.387365 -0.379962 -0.377301 -0.371905 -0.362186 -0.360780 -0.350543 -0.347308 -0.341797 -0.334559 -0.327242 -0.323720 -0.322534 -0.317515 -0.314152 -0.305437 -0.302280 -0.290807 -0.285445 -0.281984 -0.257876 -0.240599 -0.240138 -0.223243 -0.203450 -0.202089 -0.200131 -0.182880 -0.058473 -0.052475 -0.035237 -0.023514 0.009530 0.016394 0.035058 0.059506 0.079039 0.079244 0.083152 0.089566 0.092461 0.099040 0.106730 0.110950 0.116568 0.119379 0.122482 0.123593 0.124286 0.130128 0.140236 0.143630 0.144486 0.147951 0.154573 0.159247 0.163676 0.169734 0.170278 0.178142 0.183430 0.191655 0.196729 0.203385 0.207470 0.211871 0.216143 0.221148 0.222947 0.226933 0.231962 0.249949 0.260844 0.263024 0.269063 0.269804 0.279190 0.285335 0.291782 0.301851 0.303252 0.313362 0.319909 0.322754 0.326019 0.328650 0.336742 0.342753 0.347494 0.349587 0.351666 0.353681 0.357660 0.366222 0.369886 0.373557 0.378196 0.385834 0.390267 0.393469 0.400184 0.405126 0.408033 0.409091 0.411891 0.421087 0.426625 0.432031 0.435384 0.439535 0.444388 0.445427 0.454924 0.476403 0.480493 0.489036 0.494279 0.508627 0.514263 0.522143 0.523348 0.536121 0.556523 0.577771 0.584232 0.588574 0.603600 0.608575 0.611375 0.630622 0.644311 0.653709 0.663332 0.675626 0.680779 0.701052 0.708074 0.719543 0.732326 0.737162 0.745847 0.757658 0.788017 0.798554 0.803569 0.831866 0.848577 0.883632 0.892617 0.897834 0.906842 0.917411 0.932977 0.944883 0.951370 0.965788 0.974642 0.989426 0.992706 1.006307 1.016524 1.018954 1.045870 1.052441 1.053689 1.059240 1.076173 1.092350 1.095351 1.102584 1.109284 1.125571 1.148534 1.153665 1.170165 1.185202 1.190334 1.195378 1.219479 1.237797 1.272550 1.285243 1.329963 1.352254 1.365988 1.396349 1.473149 1.478769 1.546465 1.719117 1.787757 5.151634 5.184237 5.229582 7.481092 22.279177 22.308946 22.481114 22.513050 22.530544 22.537908 22.552080 22.582860 22.610458 22.625862 22.638877 22.642861 22.647343 22.656993 22.685148 22.718194 22.757935 22.787575 31.508073 41.522001 41.578608 191.732613 121.096137 29.117021 29.117661 22.048800 15.957506 15.960381 15.956344 15.958704 15.958805 15.956570 15.955257 15.956042 15.955602 15.955911 15.956395 15.954880 15.954937 15.954444 15.954532 15.954786 15.956382 15.956311 18.392934 17.453071 17.460476 17.473335 2.582105 2.376579 1.805845 1.520335 1.554254 1.630418 1.648465 1.612356 1.652146 1.607368 1.684678 1.569649 1.629463 1.742017 1.501446 1.465780 1.507514 1.605696 1.356643 1.569668 1.406802 1.108070 1.242505 1.289509 1.283729 1.324362 1.333740 1.375626 1.280810 1.368316 1.228747 1.275725 1.373213 1.339629 1.191474 1.215375 1.259148 1.296890 1.203488 1.129564 1.275383 1.608481 1.246869 1.364772 1.349092 1.503183 1.698732 1.254601 1.697754 1.654954 1.613702 2.028921 1.159993 1.300505 1.139270 1.870085 1.989154 1.866415 1.822272 1.468000 1.380172 1.369261 1.681172 1.959219 2.181968 1.468903 1.244535 1.463262 1.375260 1.210808 1.382931 1.424114 1.383932 1.320839 1.318121 1.252517 1.291585 1.227956 1.203052 1.353911 1.248113 1.322336 1.315426 1.507181 1.551198 1.474884 1.359144 1.252466 1.258204 1.277932 1.500162 1.513382 1.372911 1.383194 1.512135 1.264642 1.168966 1.468010 1.265638 1.392268 1.491237 1.133527 1.491368 1.235237 1.534123 1.505623 1.249598 1.314482 1.505992 1.488617 1.629372 1.515836 1.553978 1.478740 1.483900 1.608441 1.529302 1.632875 1.618834 1.525308 1.647422 1.710751 1.766633 1.743701 1.657435 1.636312 1.612315 1.646967 1.910662 2.108176 1.812612 1.870429 1.975087 2.128435 2.255550 2.099175 1.707741 2.080900 1.776215 1.996802 2.240905 2.191615 1.997129 1.972271 1.877663 2.211674 2.017128 1.858390 2.182916 2.281311 1.848369 1.856587 2.102015 2.157153 2.256138 2.251003 2.281085 2.776252 2.587304 2.305238 3.149611 2.557620 2.453179 2.366016 2.059829 2.493586 2.374331 2.567801 2.391688 2.266859 2.483202 2.706402 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0.32897 -0.00638 0.01048 -0.07677 0.06978 -0.07024 -0.00734 0.61288 0.02909 0.22625 0.02536 -0.14756 0.39645 -0.51944 1.04977 1.16429 1.47527 -2.74029 0.34049 -1.38559 0.49298 0.29987 -0.41049 -0.37973 0.03473 -0.17628 0.13417 0.00133 0.00297 0.04702 -0.08180 -0.10951 0.18266 0.12284 0.63836 0.49413 0.65762 -0.09136 0.02750 0.18443 -0.53547 -0.68440 0.27043 -0.32294 -0.31735 -0.45098 0.27278 0.61363 0.14325 0.17937 0.00317 -0.36934 0.62693 -0.38112 0.00062 0.06234 0.13967 -0.07111 0.83614 0.42208 1.61362 -1.30458 -0.49804 0.15484 -0.31380 -1.20393 -0.39602 0.00336 0.16434 -1.67850 2.68938 -0.54598 -0.60889 0.30859 0.09881 0.07269 0.27941 1.69906 -1.42998 0.02998 -0.00630 -0.01200 -0.04378 -0.00724 0.01442 -0.07509 -0.09051 0.01201 0.01119 -0.13493 -0.00656 -0.00382 0.00431 0.00150 -0.00117 0.00282 -0.01884 -0.00250 0.00048 0.00394 -0.00005 -0.00073 -0.04102 0.00063 -0.00125 -0.00019 -0.00055 -0.01392 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97806 1.00760 1.07344 0.87637 1.79470 1.79551 1.80489 0.21181 0.21146 0.21013 0.64783 0.66112 0.77947 0.52903 0.49816 0.76326 1.13235 0.85943 0.94241 0.93233 1.11184 1.00647 1.31873 0.32524 0.31335 0.52223 1.13231 0.85944 0.94869 0.89937 1.08672 1.16667 1.19929 0.33537 0.37683 0.43078 1.15939 0.83096 0.82582 0.80862 0.94334 1.15978 0.92886 0.17662 0.43584 0.13922 1.17441 0.81404 0.73379 0.56032 0.80191 0.83925 0.93294 0.01494 0.06080 0.18213 1.17443 0.81395 0.73590 0.63011 0.89283 0.73618 0.92256 0.07738 0.03509 0.20369 1.17442 0.81413 0.73522 0.52426 0.81269 0.91913 0.83531 -0.01160 0.12887 0.03528 1.17424 0.81432 0.72345 0.69544 0.92773 0.87828 0.90782 0.24912 0.15478 0.20439 1.17436 0.81397 0.75367 0.39693 0.86985 0.85274 0.87504 -0.07069 -0.00905 -0.15197 1.17439 0.81407 0.71565 0.82142 0.80593 0.93283 0.88434 0.14524 0.25718 0.20909 1.17424 0.81431 0.72583 0.68148 0.92350 0.91157 0.87757 0.20128 0.20823 0.15306 1.17439 0.81404 0.75113 0.54971 0.87245 0.84616 0.89349 0.13473 0.17296 0.21338 1.17440 0.81401 0.75299 0.55542 0.87510 0.86120 0.87204 0.12339 0.20222 0.13305 1.17432 0.81416 0.74327 0.53157 0.89016 0.86909 0.87586 0.16857 0.22801 0.09452 1.17434 0.81412 0.74883 0.54342 0.88571 0.84486 0.89821 0.10633 0.14552 0.18494 1.17448 0.81405 0.77610 0.32425 0.76765 0.86340 0.89086 0.04193 0.05637 0.01287 1.17446 0.81404 0.74363 0.60507 0.80801 0.84234 0.90813 0.21961 0.02801 0.01839 1.17442 0.81408 0.75624 0.51981 0.77651 0.92479 0.90261 0.18481 0.10532 0.07334 1.17443 0.81407 0.75701 0.53050 0.78176 0.89162 0.92751 0.21497 -0.03933 0.21317 1.17443 0.81416 0.75733 0.51730 0.77888 0.89812 0.92373 0.22461 -0.02498 0.15297 1.17443 0.81417 0.75779 0.51376 0.77450 0.91556 0.91017 0.20132 0.10418 0.04490 1.17443 0.81418 0.75688 0.52845 0.77832 0.92297 0.89883 0.22420 0.12474 0.00843 0.51763 0.24172 0.51699 0.29554 0.51460 0.26376 0.50389 0.23940 0.50892 0.23692 0.50940 0.29001 0.50981 0.26311 0.50782 0.22088 0.51110 0.23285 0.51238 0.27253 0.50790 0.27140 0.50659 0.25864 0.51608 0.25594 0.51153 0.22062 0.46220 0.18655 0.51374 0.27025 0.51152 0.24129 0.51392 0.23514 0.51353 0.22986 0.51528 0.25316 0.51516 0.25251 0.48569 0.16348 0.51526 0.25178 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 S O 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 0.188771 -0.464384 -0.435492 -0.408463 -0.114525 -0.222130 0.032313 -0.729575 0.495140 -0.760128 -0.671082 -0.422450 -0.363825 -0.389527 -0.346271 0.278031 -0.161697 -0.231928 -0.265709 -0.216557 -0.210789 -0.231427 0.240646 0.187475 0.221636 0.256711 0.254159 0.200589 0.227076 0.271294 0.256050 0.215089 0.220702 0.234774 0.227981 0.267851 0.351246 0.216006 0.247188 0.250943 0.256611 0.231568 0.232323 0.350829 0.232956 0.00000 -9.45083100e-01 1.81485687e+00 -8.36047853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4022 4.6129 -2.1250 5.6183 -147.2042 -138.5109 -133.3906 7.6031 0.6290 -4.0301 -7.5023 1.1910 6.3113 7.6031 0.6290 -4.0301 160.1227 97.3259 -35.4748 24.9918 185.2713 -104.3442 1.9964 22.3629 -3.0100 -40.4111 -14590.7855 -1723.6113 -947.5265 335.5333 -211.0011 -7.7587 113.2497 -38.0355 117.6511 -2426.1797 -2549.5278 -455.1714 -88.8879 4.4317 -63.0191 0 -1301.6815653 4.734E-9 7.012E-6 -5.5777787,0.8854905,4.6922882,5.6526896,0.4676642,-2.9962714 C01 [X(C18H23N1O2S1)] -0.9450831 1.8148569 -0.8360479 @ 0.000009195 -0.000004739 -0.000009873 0.000015418 0.000000239 -0.000002610 0.000008831 0.000003694 0.000006833 -0.000014477 -0.000018609 -0.000003596 0.000013868 0.000036928 0.000000184 0.000008952 0.000005475 -0.000004474 -0.000003663 0.000004832 -0.000013928 -0.000002885 -0.000022047 0.000009469 -0.000011074 -0.000004199 0.000003587 -0.000001277 0.000002643 0.000001604 0.000004775 -0.000012926 0.000005032 0.000008827 0.000010616 -0.000000567 -0.000002311 0.000002471 -0.000007232 -0.000000627 0.000003392 0.000001983 0.000004468 0.000002379 -0.000000419 -0.000015937 -0.000010766 0.000001468 -0.000006491 0.000009685 -0.000010399 0.000000753 -0.000006491 0.000002252 0.000002236 -0.000008166 0.000007022 -0.000000979 0.000007311 0.000005295 -0.000001863 -0.000002138 0.000004602 0.000002003 -0.000004929 0.000005362 0.000002008 -0.000003287 -0.000002477 -0.000001264 0.000006210 -0.000001616 0.000000040 -0.000000447 0.000000636 0.000001949 0.000003685 -0.000000980 -0.000000046 0.000003462 0.000002894 0.000002044 0.000010911 0.000004015 -0.000001706 0.000000991 0.000002080 0.000002379 0.000000536 -0.000007233 0.000001741 0.000002929 -0.000004568 -0.000004406 -0.000007103 0.000000930 0.000002254 -0.000003949 -0.000008931 0.000003428 -0.000005055 -0.000006701 -0.000003986 0.000004059 0.000004020 0.000001020 -0.000003712 -0.000002410 -0.000017732 -0.000001216 -0.000005656 -0.000000845 0.000004243 0.000006377 -0.000000950 -0.000004324 -0.000002281 0.000001332 0.000003905 -0.000000582 -0.000001182 -0.000007443 -0.000000229 -0.000000380 0.000005649 0.000003583 -0.000000409 -0.000004855 0.000006233 -0.000001259 0.000000228 0.000004003 -0.000001768 -0.000000074 0.000007296 294.26309999999984 AuxInfo=1/0/N:11,8,22,20,21,18,19,12,13,14,15,10,7,5,9,16,17,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:45SOONCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s5;s6;s1s7;s7;s9;s9;s12;s13;s3s14s15;s1;s17;s17;s18;s19;s20s21;s5;s6;s7;s4;s8;s8;s8;s10;s10;s11;s11;s11;s12;s13;s2;s14;s15;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036991 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 0 1 AuxInfo=1/0/N:11,8,22,20,21,18,19,12,13,14,15,10,7,5,9,16,17,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:45SOONCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s5;s6;s1s7;s7;s9;s9;s12;s13;s3s14s15;s1;s17;s17;s18;s19;s20s21;s5;s6;s7;s4;s8;s8;s8;s10;s10;s11;s11;s11;s12;s13;s2;s14;s15;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5890.inp" -scrdir="/scratch/" chk=000036991-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 000036991 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 32 16 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 31.9720718 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 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 0 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 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| 0.000290 0.000058 0.114954 0.025810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.906376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.7555775655 274 632 274 85 85 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 0 294.26309999999984 AuxInfo=1/0/N:11,8,22,20,21,18,19,12,13,14,15,10,7,5,9,16,17,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:45SOONCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s5;s6;s1s7;s7;s9;s9;s12;s13;s3s14s15;s1;s17;s17;s18;s19;s20s21;s5;s6;s7;s4;s8;s8;s8;s10;s10;s11;s11;s11;s12;s13;s2;s14;s15;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406508 0.000000 11.624828 6.407106 0.000000 4.178023 2.635696 7.886080 0.000000 5.422366 2.447598 6.497375 1.497251 0.000000 6.614139 1.459924 5.763982 2.465152 1.576212 0.000000 2.884264 3.825691 8.789629 1.497941 2.566016 3.812554 0.000000 5.950730 3.824858 6.678056 2.542607 1.541104 2.598466 3.362321 0.000000 7.860640 2.439722 4.245200 3.814876 2.574183 1.519786 4.988459 3.222226 0.000000 1.898714 4.623473 10.182881 2.441924 3.848840 4.859644 1.545154 4.579101 6.206907 0.000000 3.389873 3.931292 8.498088 2.507220 3.136335 4.199240 1.541014 4.206722 5.091674 2.546032 0.000000 8.897646 3.689167 3.752654 4.810706 3.478914 2.556742 6.033961 3.541030 1.414288 7.250615 6.308751 0.000000 8.217328 2.855655 3.700162 4.489084 3.349041 2.548372 5.407524 4.218707 1.419160 6.687111 5.091330 2.436048 0.000000 10.089195 4.842129 2.479667 6.090851 4.691967 3.859103 7.210602 4.679114 2.462250 8.510471 7.311502 1.413367 2.823430 0.000000 9.486524 4.230919 2.405082 5.834075 4.592424 3.848807 6.687664 5.212616 2.461181 8.027981 6.279810 2.822457 1.407598 2.454617 0.000000 10.347431 5.053126 1.408824 6.516680 5.142228 4.356914 7.486666 5.399362 2.837696 8.846355 7.291274 2.441421 2.438540 1.414876 1.414680 0.000000 1.850424 7.182995 11.928519 4.624514 5.663844 7.025945 3.487190 5.699637 8.234397 2.865972 4.403398 9.045169 8.790399 10.232432 10.003339 10.663014 0.000000 2.840292 7.617067 12.539872 5.068267 6.153335 7.396595 4.257361 6.030446 8.694442 3.436214 5.436845 9.386503 9.430726 10.644516 10.680576 11.232637 1.415768 0.000000 2.830049 7.777150 11.854019 5.209842 5.959438 7.457566 4.004581 5.794870 8.487184 3.866030 4.704534 9.224153 8.969664 10.293934 10.062834 10.673228 1.414821 2.453217 0.000000 4.157982 8.549168 13.036960 5.964057 6.844904 8.126148 5.276441 6.410295 9.342486 4.696820 6.507534 9.863758 10.171552 11.079158 11.353330 11.765924 2.448555 1.413738 2.830100 0.000000 4.151609 8.703367 12.394548 6.095794 6.684623 8.194642 5.084506 6.204233 9.164137 5.025233 5.918886 9.724381 9.759704 10.758382 10.789032 11.248648 2.448218 2.828875 1.415260 2.447935 0.000000 4.679699 9.055621 12.969764 6.429903 7.092493 8.503078 5.633775 6.495303 9.567000 5.367952 6.717600 10.028566 10.328332 11.136438 11.407187 11.776110 2.829784 2.452107 2.452983 1.415239 1.414040 0.000000 5.476903 2.758902 6.161992 2.104894 1.104648 2.167398 2.643629 2.177542 2.687252 4.113197 2.666711 3.735797 2.992767 4.723604 4.153821 4.887247 5.850820 6.564101 5.979675 7.296443 6.789322 7.401680 0.000000 6.963990 2.122776 6.248111 2.830477 2.188869 1.116218 4.306096 2.727490 2.161549 5.146978 4.988224 2.663957 3.431993 4.066478 4.605410 4.853565 7.218101 7.376163 7.739523 8.014494 8.362695 8.487614 3.069891 0.000000 2.955858 4.638255 8.960453 2.166166 2.836542 4.316393 1.115562 3.125319 5.361229 2.164477 2.174509 6.240337 5.844342 7.362519 7.024829 7.701113 2.985293 3.825275 3.195347 4.639701 4.147477 4.779280 2.874576 4.749568 0.000000 4.298065 3.151279 8.441521 1.033105 2.087576 2.846867 2.092954 2.646661 4.286592 2.533521 3.396712 5.082308 5.182074 6.440120 6.515403 7.050876 4.498819 4.650239 5.221942 5.465195 5.969422 6.075133 2.957820 2.801368 2.543971 0.000000 6.943149 4.229696 5.809662 3.493164 2.193310 2.861208 4.302738 1.104295 2.927817 5.615506 4.912986 2.924349 3.882675 3.857391 4.630791 4.612692 6.673723 7.047567 6.625910 7.339725 6.951753 7.296361 2.519441 3.045182 4.038213 3.692120 0.000000 6.234840 4.087069 7.217678 2.836916 2.194736 2.855288 3.840979 1.108060 3.647591 4.776667 4.928986 3.755016 4.856463 4.992106 5.869186 5.920171 5.859352 5.927970 6.107252 6.217979 6.403195 6.451717 3.103233 2.529381 3.657404 2.526886 1.788184 0.000000 5.413042 4.628127 7.434250 2.808554 2.195662 3.560976 3.129294 1.105344 4.200541 4.335310 4.028474 4.558059 5.028914 5.591798 5.983222 6.221715 4.942223 5.352520 4.857245 5.641030 5.189204 5.566866 2.542742 3.761876 2.542144 2.918734 1.787682 1.791084 0.000000 2.435960 4.405187 10.321798 2.801970 4.241240 4.966974 2.196504 5.232311 6.326968 1.103864 2.722029 7.477835 6.696082 8.733702 8.064595 8.984837 3.795285 4.313329 4.845518 5.640355 6.061377 6.396724 4.465591 5.292925 3.087689 2.985637 6.230160 5.423612 5.159977 0.000000 2.457263 4.869727 10.493552 2.613393 4.026071 4.957686 2.203271 4.518674 6.391607 1.105217 3.508794 7.292389 7.078734 8.621558 8.435906 9.122826 2.856178 2.947052 4.010840 4.130798 4.951097 5.000603 4.546472 5.002726 2.589136 2.245665 5.612846 4.460176 4.311759 1.795298 0.000000 4.317273 3.959388 7.654121 2.855569 2.924337 4.012490 2.208385 3.909029 4.606742 3.517993 1.103669 5.779724 4.458133 6.639399 5.515930 6.517884 5.081342 6.146405 5.127199 7.074417 6.220906 7.109922 2.119468 4.927536 2.508728 3.828756 4.401329 4.810873 3.745927 3.783748 4.378873 0.000000 3.894183 3.442447 8.448899 2.710473 3.410650 4.085326 2.184165 4.734980 4.996648 2.842362 1.105256 6.324816 4.881550 7.331138 6.115758 7.234276 5.167329 6.100001 5.649039 7.266518 6.900806 7.619319 3.005821 4.903686 3.095676 3.609005 5.416980 5.376870 4.777263 2.577219 3.794392 1.789166 0.000000 2.898611 5.004253 9.417971 3.453523 4.166144 5.298083 2.175114 5.080859 6.168165 2.737259 1.104248 7.367615 6.101154 8.332549 7.225368 8.262170 4.056957 5.260883 4.261466 6.364927 5.574930 6.500219 3.669909 6.061520 2.530253 4.225005 5.795345 5.800266 4.718010 2.936095 3.796436 1.782343 1.799403 0.000000 8.918483 4.033023 4.644522 4.831019 3.608726 2.768018 6.137344 3.360046 2.177793 7.242515 6.666023 1.097263 3.433601 2.171151 3.919550 3.432400 8.907251 9.089530 9.135604 9.468224 9.527219 9.683326 4.135931 2.435962 6.278955 4.877965 2.822592 3.257451 4.407407 7.539399 7.118785 6.249526 6.743081 7.721738 0.000000 7.660449 2.525580 4.579875 4.228072 3.371172 2.730371 4.981113 4.539207 2.166824 6.188922 4.436389 3.421740 1.094717 3.917427 2.176815 3.434917 8.435188 9.161829 8.672237 10.024368 9.592089 10.226498 2.860410 3.753626 5.554846 5.043481 4.424613 5.233995 5.239245 6.075130 6.708153 3.870371 4.072571 5.406882 4.329984 0.000000 5.439978 1.013449 7.272240 1.906854 2.291573 1.944124 2.996249 3.731994 3.214097 3.642824 3.228816 4.444644 3.651519 5.664275 5.055552 5.909066 6.284748 6.723840 6.964496 7.728141 7.948652 8.292020 2.665331 2.493053 3.914718 2.455842 4.369518 3.979590 4.360302 3.395205 3.920341 3.498448 2.739766 4.262331 4.674924 3.199656 0.000000 10.930836 5.801916 2.745728 6.928601 5.526409 4.738018 8.073813 5.275850 3.454694 9.355948 8.277854 2.182688 3.921496 1.098130 3.451441 2.186920 10.943519 11.276261 10.968750 11.603457 11.320730 11.627353 5.643769 4.760250 8.147143 7.174047 4.377066 5.456143 6.161673 9.633863 9.384486 7.606993 8.349262 9.291468 2.500488 5.015295 6.607048 0.000000 9.949721 4.898624 2.595322 6.543316 5.391070 4.736281 7.251732 6.109302 3.460478 8.587690 6.628780 3.916369 2.189380 3.436627 1.094209 2.166068 10.580908 11.355636 10.599902 12.081656 11.388799 12.099989 4.799512 5.574037 7.618345 7.310837 5.556403 6.841019 6.794022 8.559347 9.100561 5.820771 6.404555 7.490704 5.013311 2.535074 5.683219 4.342838 0.000000 2.963531 7.470942 12.792171 5.078787 6.313048 7.389114 4.425932 6.341150 8.782307 3.314497 5.645623 9.511774 9.553251 10.830474 10.863340 11.443559 2.178568 1.095797 3.443691 2.183004 3.924279 3.446694 6.821720 7.289281 4.253298 4.555943 7.410458 6.128671 5.824847 3.994573 2.638757 6.473043 6.133528 5.542616 9.183915 9.247790 6.545805 11.478986 11.553719 0.000000 2.943567 7.731866 11.546520 5.300727 5.945551 7.468571 3.962395 5.909210 8.386138 4.051891 4.305309 9.195842 8.703017 10.182076 9.734306 10.422458 2.175165 3.442085 1.094891 3.924960 2.186244 3.448205 5.763505 7.900477 3.175531 5.520879 6.655355 6.403999 4.967036 4.945567 4.464801 4.618105 5.294554 3.707537 9.234278 8.343196 6.953018 10.907729 10.175387 4.342856 0.000000 5.015658 9.073505 13.632026 6.570859 7.457403 8.628401 6.060984 6.956153 9.878821 5.395724 7.382005 10.317495 10.805991 11.562769 12.000922 12.344182 3.439784 2.175508 3.925774 1.095705 3.442243 2.181996 8.023449 8.384247 5.499097 5.934511 7.882818 6.601636 6.275903 6.271331 4.663177 7.973872 8.074895 7.312312 9.822213 10.707850 8.271182 12.027417 12.782808 2.510099 5.020626 0.000000 5.006210 9.324642 12.514163 6.776865 7.187764 8.736123 5.757689 6.608223 9.570180 5.895465 6.437824 10.071881 10.101673 11.003348 11.029973 11.447570 3.439255 3.924529 2.176542 3.442339 1.095672 2.180740 7.182530 8.961498 4.744064 6.737335 7.222847 6.901645 5.532250 6.932073 5.911882 6.584454 7.479494 6.056076 9.915202 9.973204 8.629353 11.530429 11.590665 5.019853 2.514653 4.350139 0.000000 12.208037 6.993804 0.989284 8.388514 6.962224 6.219709 9.352745 6.960185 4.716519 10.740686 9.185640 3.940610 4.420977 2.539564 3.245149 1.987152 12.396235 12.933625 12.304227 13.345945 12.753094 13.261157 6.732241 6.560896 9.463726 8.855645 6.023058 7.401270 7.729348 10.932670 10.971537 8.353473 9.186273 10.123107 4.660682 5.382907 7.862850 2.383035 3.566768 13.195394 12.052276 13.890499 12.854666 0.000000 5.775253 9.904149 13.512159 7.306217 7.853181 9.246571 6.605081 7.089390 10.248441 6.410596 7.706990 10.590338 11.062426 11.654312 12.086456 12.356002 3.925412 3.444628 3.445678 2.181231 2.180346 1.095628 8.188722 9.169269 5.704524 6.904388 7.805156 6.982992 6.151700 7.449033 5.986163 8.027141 8.631373 7.519606 10.182026 11.038151 9.186853 12.062199 12.809012 4.352257 4.354632 2.514746 2.513592 13.739651 0.000000 C18H23NO2S 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 0 294.26309999999984 AuxInfo=1/0/N:11,8,22,20,21,18,19,12,13,14,15,10,7,5,9,16,17,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:45SOONCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s5;s6;s1s7;s7;s9;s9;s12;s13;s3s14s15;s1;s17;s17;s18;s19;s20s21;s5;s6;s7;s4;s8;s8;s8;s10;s10;s11;s11;s11;s12;s13;s2;s14;s15;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5581923 0.0869722 0.0820248 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= 16653 NPrTT= 83151 LenC2= 13585 LenP2D= 41602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.77D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 261 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1301.27387871735 -1301.38112793528 -0.107249217928 -1301.65502417295 -0.273896237670 -1301.66627878394 -0.011254610988 -1301.67989012020 -0.013611336261 -1301.68124537666 -0.001355256461 -1301.68129250343 -0.000047126771 -1301.68130093892 -0.000008435494 -1301.68143343056 -0.000132491637 -1301.68143379532 -0.000000364762 -1301.68143385055 -0.000000055226 -1301.68143427503 -0.000000424488 -1301.68143428243 -0.000000007399 -1301.68143428277 -0.000000000332 -1301.68143428288 -0.000000000116 -1301.68143428290 -0.000000000016 -1301.68143428 16 1.295933633182e+03 -6.669156593308e+03 2.261785948278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133238. 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= 37675 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= 1.61D-14 1.00D-09 XBig12= 3.75D+02 9.10D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 7.79D+01 2.01D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.00D-01 7.12D-02. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.39D-05 7.86D-04. 84 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.77D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.49D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 6.34D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 631 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.246 -7.292 220.078 21.891 -10.793 184.961 384.624 -9.268 426.657 56.700 -29.612 376.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4429.200S Thu May 4 18:16:15 2017 -88.08706 -18.78868 -18.72812 -14.00417 -9.96338 -9.94575 -9.94541 -9.94311 -9.93650 -9.93477 -9.92203 -9.92150 -9.92124 -9.92093 -9.92046 -9.90651 -9.90539 -9.90228 -9.89790 -9.89731 -9.89326 -9.88757 -7.68799 -5.71143 -5.70666 -5.69669 -0.96538 -0.90863 -0.83780 -0.79357 -0.77217 -0.74067 -0.71018 -0.68904 -0.68797 -0.67426 -0.66422 -0.65148 -0.60687 -0.59966 -0.56356 -0.55917 -0.55092 -0.53508 -0.52348 -0.51960 -0.48762 -0.47072 -0.45568 -0.43926 -0.43051 -0.42540 -0.41856 -0.41407 -0.40920 -0.39990 -0.38783 -0.38736 -0.37996 -0.37730 -0.37191 -0.36219 -0.36078 -0.35054 -0.34731 -0.34180 -0.33456 -0.32724 -0.32372 -0.32254 -0.31752 -0.31415 -0.30544 -0.30228 -0.29080 -0.28544 -0.28198 -0.25788 -0.24060 -0.24013 -0.22324 -0.20344 -0.20209 -0.20013 -0.18288 -0.05846 -0.05248 -0.03523 -0.02351 0.00953 0.01640 0.03506 0.05952 0.07904 0.07924 0.08315 0.08959 0.09247 0.09904 0.10673 0.11095 0.11657 0.11938 0.12248 0.12359 0.12429 0.13013 0.14023 0.14363 0.14449 0.14795 0.15458 0.15925 0.16368 0.16975 0.17028 0.17814 0.18343 0.19166 0.19673 0.20339 0.20748 0.21190 0.21614 0.22115 0.22294 0.22694 0.23197 0.24995 0.26084 0.26303 0.26907 0.26979 0.27917 0.28532 0.29176 0.30186 0.30324 0.31337 0.31992 0.32277 0.32603 0.32865 0.33676 0.34276 0.34750 0.34959 0.35168 0.35369 0.35766 0.36622 0.36989 0.37358 0.37821 0.38582 0.39025 0.39348 0.40020 0.40510 0.40806 0.40911 0.41192 0.42112 0.42666 0.43205 0.43541 0.43955 0.44441 0.44542 0.45492 0.47642 0.48050 0.48903 0.49428 0.50863 0.51428 0.52215 0.52331 0.53613 0.55649 0.57777 0.58423 0.58859 0.60360 0.60862 0.61132 0.63063 0.64432 0.65372 0.66342 0.67565 0.68079 0.70106 0.70807 0.71954 0.73234 0.73715 0.74587 0.75767 0.78800 0.79856 0.80358 0.83190 0.84858 0.88364 0.89262 0.89782 0.90682 0.91740 0.93298 0.94487 0.95136 0.96579 0.97463 0.98944 0.99272 1.00634 1.01655 1.01895 1.04587 1.05242 1.05370 1.05924 1.07617 1.09234 1.09537 1.10258 1.10927 1.12557 1.14854 1.15367 1.17016 1.18520 1.19033 1.19537 1.21947 1.23780 1.27254 1.28523 1.32996 1.35225 1.36599 1.39634 1.47315 1.47876 1.54647 1.71912 1.78777 5.15165 5.18426 5.22957 7.48110 22.27918 22.30896 22.48112 22.51305 22.53055 22.53791 22.55209 22.58287 22.61046 22.62587 22.63888 22.64286 22.64734 22.65699 22.68515 22.71821 22.75794 22.78759 31.50809 41.52201 41.57861 191.73262 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 S O 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 0.188760 -0.464393 -0.435519 -0.408425 -0.114653 -0.222166 0.032265 -0.729522 0.495042 -0.760115 -0.671062 -0.422446 -0.363601 -0.389619 -0.346189 0.278053 -0.161503 -0.231986 -0.265781 -0.216623 -0.210821 -0.231420 0.240673 0.187508 0.221650 0.256708 0.254144 0.200578 0.227057 0.271272 0.256051 0.215101 0.220698 0.234790 0.227955 0.267838 0.351235 0.216015 0.247139 0.250948 0.256654 0.231625 0.232311 0.350839 0.232935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C C C C C C C C C C C C 0.188760 -0.113159 -0.084680 -0.151717 0.126020 -0.034659 0.253915 -0.047743 0.495042 -0.232792 -0.000472 -0.194491 -0.095764 -0.173603 -0.099049 0.278053 -0.161503 0.018963 -0.009127 0.015001 0.021490 0.001516 0.00000 -9.44551415e-01 1.97189945e+00 -3.22933960e-01 2.68245865e+02 -7.29184941e+00 2.20078318e+02 2.18908974e+01 -1.07934244e+01 1.84961040e+02 -10.9263 -7.9612 0.0006 0.0009 0.0011 6.8621 11.0304 12.0240 19.1680 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 9.4531 11.4454 18.6522 24.8709 30.0865 36.9610 54.8775 81.2185 120.1770 130.7381 171.4849 172.9722 188.5293 221.0339 223.4949 231.8716 266.8508 281.5809 295.0570 348.5515 351.2750 358.2271 376.3680 388.6945 401.1520 404.3845 411.7891 417.6267 455.5212 469.1250 490.3319 533.3975 538.6792 571.6781 611.0421 633.9672 670.7899 677.8770 696.9330 710.7680 725.8729 754.4996 770.2946 800.5410 809.5600 818.1244 833.9323 844.0919 850.6191 874.2431 877.4478 908.5699 925.1692 927.0822 955.9044 972.7991 977.1711 986.0430 997.9612 1001.2828 1012.9340 1015.2038 1054.5817 1067.6805 1073.2141 1075.0706 1083.4394 1103.3595 1111.6497 1129.8030 1143.3623 1153.5827 1172.0766 1174.8978 1181.2775 1202.1650 1210.6890 1231.0420 1244.4273 1254.4471 1283.7309 1295.2429 1298.7269 1310.2669 1322.4540 1331.8240 1350.4818 1372.2852 1384.7342 1387.5185 1393.3457 1402.7557 1424.2681 1425.5573 1428.1147 1458.3474 1458.8627 1466.4687 1470.8375 1481.2588 1483.2836 1504.6214 1585.5356 1587.6788 1598.5014 1626.0180 2897.6863 2906.8877 2970.2247 2986.9120 3009.4723 3037.8927 3066.6727 3081.7385 3085.9958 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