Gaussian 09 GINC-KIMIK2064 CBGUSER 000217721 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:11,17,7,5,23,21,22,19,20,16,13,6,14,8,10,18,15,9,12,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s7;s2s4s8;s9;s10;s1s14;s13s15;s10;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s8;s8;s11;s11;s11;s4;s13;s14;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13850.inp" -scrdir="/scratch/" chk=000217721.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217721 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 18 12 6 8 30 9 12 36 6 7 24 25 26 27 11 28 29 12 31 32 10 13 14 17 33 34 35 16 37 15 38 16 39 40 41 42 19 20 21 43 22 44 23 45 23 46 47 1.3996 1.3919 1.2183 1.4976 1.4902 1.0286 1.433 1.3981 1.0287 1.5365 1.5345 1.1089 1.1071 1.1131 1.1116 1.5266 1.1081 1.108 1.5344 1.115 1.1147 1.4234 1.4073 1.3981 1.4947 1.0962 1.0963 1.0962 1.3934 1.099 1.3986 1.0889 1.3981 1.0888 1.0997 1.0998 1.1003 1.3989 1.4056 1.3983 1.0869 1.3936 1.0873 1.3979 1.0899 1.4019 1.09 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 6 6 8 9 9 12 6 6 6 7 7 24 3 3 3 5 5 26 5 5 5 11 11 28 3 3 3 12 12 31 4 4 10 9 9 14 7 7 7 33 33 34 2 2 4 9 9 16 10 10 15 1 1 14 13 13 15 10 10 10 40 40 41 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 8 30 30 12 36 36 7 24 25 24 25 25 5 26 27 26 27 27 11 28 29 28 29 29 12 31 32 31 32 32 10 13 13 14 17 17 33 34 35 34 35 35 4 8 8 16 37 37 15 38 38 14 16 16 15 39 39 40 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 119.4927 111.7113 109.795 108.9693 126.0919 116.2904 117.2459 111.0137 109.7546 110.4706 109.9966 109.863 105.6048 109.1678 107.7023 113.0166 109.9853 110.155 106.7402 111.5163 109.9455 110.0325 109.6343 109.6508 105.9063 110.4415 110.0897 114.1889 108.112 107.7411 106.009 118.6234 121.1906 120.1816 119.0786 121.7697 119.1516 111.7428 111.7038 111.157 107.3483 107.3221 107.3229 124.136 120.6313 115.1649 120.6257 120.0791 119.2953 119.3218 120.6614 120.0121 122.4872 114.8669 122.4086 118.3816 121.3036 120.313 112.238 111.5879 111.7703 106.4715 106.2824 108.1702 124.2724 113.1079 122.5205 118.0178 121.101 120.8746 118.1193 119.879 122.0008 120.6681 119.4101 119.9213 120.5401 119.626 119.8337 120.1331 120.0309 119.8357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 8 8 8 30 30 30 6 6 6 30 30 30 12 12 36 36 9 9 36 36 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 3 3 31 31 32 32 4 4 13 13 4 4 10 10 9 9 17 17 9 9 9 14 14 14 9 9 37 37 10 10 38 38 1 1 14 14 1 1 20 20 1 1 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 16 19 20 5 26 27 5 26 27 12 31 32 12 31 32 10 13 10 13 2 8 2 8 3 26 27 3 26 27 3 26 27 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 2 4 2 4 2 4 14 17 14 17 16 37 16 37 15 38 15 38 40 41 42 40 41 42 15 39 15 39 1 16 1 16 13 39 13 39 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 46.7427 -138.7336 25.0669 -158.4835 -172.9306 67.6778 -49.9739 -51.9218 -171.3134 71.0348 -166.1738 -46.8607 72.2309 72.3387 -168.3482 -49.2565 173.4897 -7.2714 0.7185 179.9574 3.31 -179.6767 176.0198 -6.9669 -176.0043 -58.0372 59.3477 -54.1886 63.7785 -178.8366 61.861 179.8281 -62.787 -179.6949 58.4819 -57.7908 58.6307 -63.1924 -179.4651 -57.2074 -179.0306 64.6967 60.3575 -59.9241 -179.7707 -177.6396 62.0789 -57.7677 -61.767 177.9515 58.1049 -140.4207 42.4522 99.0755 -78.0516 -15.0853 167.7876 178.8992 -1.2085 -0.3476 179.5447 -178.6439 1.322 0.5832 -179.4509 -0.0016 179.2128 -179.8967 -0.6824 -176.3719 64.2078 -57.0671 3.5203 -115.9 122.8251 -0.4532 -179.96 179.5806 0.0738 174.2407 0.1273 -4.9789 -179.0922 -174.4293 5.0826 0.0992 179.611 176.2842 -2.7861 0.1574 -178.9129 -176.4777 3.1886 0.0429 179.7092 -0.0855 -179.8372 178.987 -0.7647 -0.3176 179.837 -179.9765 0.1781 -0.1839 -179.9815 179.5665 -0.2311 0.3916 -179.8104 -179.7632 0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 13101 LenP2D= 40194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.04D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00219 0.00260 0.00320 0.00390 0.00432 0.00859 0.01078 0.01502 0.01526 0.01648 0.01828 0.01954 0.02016 0.02024 0.02057 0.02085 0.02091 0.02093 0.02104 0.02105 0.02108 0.02113 0.02117 0.02134 0.02148 0.02166 0.02312 0.02487 0.03232 0.03509 0.03576 0.04133 0.04278 0.04337 0.04815 0.04863 0.05400 0.05506 0.05548 0.06242 0.06456 0.07099 0.07236 0.08240 0.08370 0.09237 0.09970 0.11903 0.12231 0.12455 0.13020 0.14201 0.14754 0.15767 0.15895 0.15957 0.15993 0.15999 0.16001 0.16002 0.16006 0.16016 0.16024 0.16039 0.16045 0.16155 0.16305 0.19785 0.21714 0.21960 0.22010 0.22271 0.22453 0.23101 0.23466 0.23516 0.23816 0.24190 0.24587 0.24843 0.25232 0.25429 0.26354 0.27687 0.28902 0.29407 0.30119 0.32060 0.32253 0.32304 0.32452 0.32728 0.32753 0.32803 0.32824 0.32862 0.32991 0.33463 0.33671 0.33750 0.33775 0.34078 0.34107 0.34115 0.34690 0.34816 0.34830 0.34960 0.35048 0.35095 0.35174 0.35986 0.36859 0.39972 0.40535 0.41452 0.41526 0.41982 0.42946 0.43291 0.44297 0.45082 0.45432 0.45713 0.45919 0.46128 0.46288 0.46716 0.47275 0.48466 0.50423 0.52899 0.79411 0.88366 RFO step: Lambda=-4.22891828D-08. 1 2 3 0.00182508 0.00000150 0.00000000 0.00000110 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.68770 2.67521 2.39672 2.81038 2.79786 1.94174 2.68069 2.61215 1.96238 2.91034 2.92189 2.09509 2.09973 2.09338 2.10915 2.91727 2.09527 2.09534 2.92876 2.09818 2.09045 2.70602 2.68463 2.66786 2.87136 2.09073 2.09041 2.08832 2.66235 2.06366 2.67097 2.06971 2.66080 2.06698 2.08289 2.09514 2.09350 2.67474 2.67147 2.67032 2.06789 2.66683 2.06771 2.67266 2.07104 2.67496 2.07055 2.06945 2.10985 2.00624 1.94428 1.96809 2.25942 2.10175 1.92194 1.96616 1.90501 1.91117 1.91687 1.90343 1.85809 1.94501 1.88098 1.94819 1.91483 1.91190 1.86063 1.96670 1.90647 1.90743 1.91204 1.91200 1.85589 1.96013 1.98260 1.91521 1.86693 1.86620 1.86678 2.05957 2.12634 2.09727 2.07229 2.11328 2.09756 1.93839 1.93814 1.94353 1.87902 1.88095 1.88108 2.21648 2.11684 1.94953 2.09807 2.07368 2.11143 2.10549 2.08657 2.09106 2.13374 2.04096 2.10452 2.08864 2.11195 2.08257 1.93373 1.95521 1.95230 1.87286 1.87438 1.87118 2.15327 2.01785 2.11007 2.07701 2.10151 2.10458 2.08376 2.07482 2.12460 2.10806 2.08031 2.09478 2.10297 2.08427 2.09594 2.08447 2.09913 2.09957 0.79947 -2.43721 0.48578 -2.72330 3.09057 0.98877 -1.04868 -0.92646 -3.02826 1.21748 -1.56143 0.56020 2.64862 2.46731 -1.69424 0.39418 -3.14088 0.00695 -0.01378 3.13405 -0.00113 -3.11522 -3.12942 0.03968 3.12426 -1.07714 0.95967 -1.02481 1.05698 3.09379 1.00290 3.08469 -1.16168 3.13906 1.00969 -1.01412 1.01164 -1.11773 -3.14154 -1.01838 3.13544 1.11163 1.04798 -1.04238 -3.13879 -3.10898 1.08384 -1.01256 -1.07944 3.11338 1.01697 2.88227 -0.28503 0.69581 -2.47149 -1.29920 1.81668 -3.14146 -0.01208 -0.00600 3.12338 -3.13761 0.00109 0.01035 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0.00002 0.00006 0.00003 -0.00004 -0.00003 0.00004 0.00000 -0.00001 -0.00004 -0.00008 0.00014 0.00000 0.00005 -0.00006 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00013 -0.00012 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00004 0.00007 -0.00003 0.00002 -0.00008 0.00005 0.00001 0.00001 -0.00007 0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00147 -0.00132 0.00132 0.00115 -0.00110 -0.00105 -0.00113 -0.00069 -0.00064 -0.00071 -0.00111 -0.00120 -0.00124 -0.00146 -0.00155 -0.00159 0.00084 0.00091 0.00074 0.00081 0.00005 0.00009 0.00014 0.00018 -0.00032 -0.00033 -0.00026 -0.00034 -0.00035 -0.00028 -0.00032 -0.00033 -0.00026 -0.00026 -0.00030 -0.00025 -0.00023 -0.00027 -0.00022 -0.00022 -0.00026 -0.00021 -0.00039 -0.00039 -0.00036 -0.00040 -0.00039 -0.00037 -0.00038 -0.00038 -0.00035 0.00049 0.00046 0.00062 0.00059 0.00067 0.00064 0.00014 0.00017 0.00007 0.00010 -0.00012 -0.00031 -0.00005 -0.00023 -0.00007 -0.00002 -0.00011 -0.00005 -0.00054 -0.00056 -0.00055 -0.00050 -0.00053 -0.00051 0.00003 -0.00007 0.00022 0.00012 0.00021 0.00006 0.00015 0.00000 -0.00019 -0.00009 -0.00003 0.00007 -0.00014 -0.00013 0.00003 0.00005 0.00016 0.00015 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00002 2.68768 2.67519 2.39669 2.81038 2.79783 1.94176 2.68067 2.61213 1.96244 2.91035 2.92190 2.09510 2.09973 2.09338 2.10913 2.91721 2.09527 2.09535 2.92889 2.09818 2.09047 2.70595 2.68464 2.66787 2.87135 2.09074 2.09043 2.08832 2.66232 2.06368 2.67097 2.06971 2.66082 2.06699 2.08291 2.09512 2.09351 2.67477 2.67145 2.67029 2.06789 2.66683 2.06771 2.67268 2.07104 2.67497 2.07055 2.06945 2.10991 2.00646 1.94429 1.96824 2.25937 2.10191 1.92183 1.96612 1.90500 1.91123 1.91687 1.90342 1.85808 1.94496 1.88101 1.94816 1.91480 1.91192 1.86069 1.96673 1.90643 1.90740 1.91208 1.91200 1.85588 1.96009 1.98252 1.91535 1.86692 1.86625 1.86672 2.05960 2.12627 2.09730 2.07229 2.11327 2.09756 1.93841 1.93816 1.94354 1.87899 1.88096 1.88104 2.21653 2.11686 1.94947 2.09806 2.07367 2.11145 2.10547 2.08654 2.09112 2.13386 2.04084 2.10453 2.08864 2.11197 2.08256 1.93373 1.95512 1.95234 1.87292 1.87436 1.87120 2.15320 2.01790 2.11008 2.07702 2.10144 2.10464 2.08374 2.07481 2.12462 2.10803 2.08034 2.09478 2.10297 2.08429 2.09592 2.08449 2.09913 2.09956 0.79800 -2.43854 0.48710 -2.72215 3.08947 0.98771 -1.04980 -0.92715 -3.02890 1.21677 -1.56254 0.55899 2.64738 2.46585 -1.69580 0.39259 -3.14004 0.00786 -0.01304 3.13487 -0.00108 -3.11513 -3.12928 0.03986 3.12394 -1.07747 0.95941 -1.02515 1.05663 3.09351 1.00258 3.08436 -1.16195 3.13880 1.00939 -1.01437 1.01141 -1.11800 3.14142 -1.01860 3.13518 1.11141 1.04759 -1.04277 -3.13915 -3.10937 1.08345 -1.01293 -1.07982 3.11300 1.01662 2.88276 -0.28457 0.69643 -2.47090 -1.29853 1.81732 -3.14132 -0.01191 -0.00593 3.12348 -3.13774 0.00078 0.01030 -3.13437 -0.00549 3.12417 -3.13502 -0.00535 3.14048 1.04964 -1.05191 -0.01346 -2.10430 2.07733 -0.00315 -3.13831 3.14158 0.00643 3.05601 0.01275 -0.07362 -3.11688 -3.05667 0.07859 -0.00833 3.12693 3.07886 -0.04868 0.00837 -3.11917 -3.08189 0.05606 -0.00614 3.13180 -0.00294 -3.13568 3.12457 -0.00817 -0.00158 3.14154 -3.13942 0.00370 -0.00460 -3.14090 3.12806 -0.00823 0.00689 -3.14000 -3.13624 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.009051 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.758231e-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 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 18 12 6 8 30 9 12 36 6 7 24 25 26 27 11 28 29 12 31 32 10 13 14 17 33 34 35 16 37 15 38 16 39 40 41 42 19 20 21 43 22 44 23 45 23 46 47 1.4223 1.4157 1.2683 1.4872 1.4806 1.0275 1.4186 1.3823 1.0384 1.5401 1.5462 1.1087 1.1111 1.1078 1.1161 1.5438 1.1088 1.1088 1.5498 1.1103 1.1062 1.432 1.4206 1.4118 1.5195 1.1064 1.1062 1.1051 1.4089 1.092 1.4134 1.0952 1.408 1.0938 1.1022 1.1087 1.1078 1.4154 1.4137 1.4131 1.0943 1.4112 1.0942 1.4143 1.0959 1.4155 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 6 6 8 9 9 12 6 6 6 7 7 24 3 3 3 5 5 26 5 5 5 11 11 28 3 3 3 12 12 31 4 4 10 9 9 14 7 7 7 33 33 34 2 2 4 9 9 16 10 10 15 1 1 14 13 13 15 10 10 10 40 40 41 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 8 30 30 12 36 36 7 24 25 24 25 25 5 26 27 26 27 27 11 28 29 28 29 29 12 31 32 31 32 32 10 13 13 14 17 17 33 34 35 34 35 35 4 8 8 16 37 37 15 38 38 14 16 16 15 39 39 40 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 120.8853 114.9494 111.3992 112.7633 129.4555 120.4214 110.1189 112.6524 109.1488 109.5022 109.8283 109.0583 106.4605 111.4408 107.7722 111.623 109.7115 109.544 106.6065 112.6837 109.2329 109.2877 109.5516 109.5496 106.3347 112.3069 113.5946 109.7334 106.9671 106.9251 106.9585 118.0044 121.8301 120.1646 118.7333 121.0819 120.1811 111.0613 111.0472 111.3562 107.6598 107.7707 107.7779 126.9951 121.286 111.7001 120.2106 118.8129 120.9763 120.6358 119.5516 119.8091 122.2543 116.9385 120.5803 119.6705 121.0057 119.3227 110.7945 112.0254 111.8588 107.3067 107.3943 107.2108 123.3736 115.614 120.8979 119.0037 120.4078 120.5835 119.3905 118.8782 121.7309 120.7831 119.1931 120.0219 120.4914 119.4199 120.0886 119.4311 120.2715 120.2967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 8 8 8 30 30 30 6 6 6 30 30 30 12 12 36 36 9 9 36 36 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 3 3 31 31 32 32 4 4 13 13 4 4 10 10 9 9 17 17 9 9 9 14 14 14 9 9 37 37 10 10 38 38 1 1 14 14 1 1 20 20 1 1 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 16 19 20 5 26 27 5 26 27 12 31 32 12 31 32 10 13 10 13 2 8 2 8 3 26 27 3 26 27 3 26 27 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 2 4 2 4 2 4 14 17 14 17 16 37 16 37 15 38 15 38 40 41 42 40 41 42 15 39 15 39 1 16 1 16 13 39 13 39 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 45.8064 -139.6419 27.8332 -156.0336 177.0764 56.6521 -60.0847 -53.0824 -173.5067 69.7565 -89.4636 32.0969 151.7549 141.3664 -97.0731 22.5849 -179.9592 0.3983 -0.7894 179.5681 -0.0648 -178.4888 -179.3025 2.2736 179.0067 -61.7157 54.985 -58.7173 60.5603 177.2609 57.4621 176.7397 -66.5596 179.8548 57.851 -58.1049 57.9625 -64.0414 180.0028 -58.3488 179.6473 63.6915 60.045 -59.7242 -179.8393 -178.1313 62.0995 -58.0156 -61.8473 178.3835 58.2683 165.1419 -16.331 39.8668 -141.6061 -74.4388 104.0883 -179.9926 -0.6922 -0.3439 178.9565 -179.772 0.0625 0.5931 -179.5725 -0.3101 179.0031 -179.6171 -0.3039 179.967 60.1722 -60.2385 -0.7426 -120.5374 119.0519 -0.1824 -179.8076 179.9868 0.3616 175.0848 0.7272 -4.2266 -178.5842 -175.1238 4.5078 -0.4754 179.1562 176.4138 -2.782 0.4775 -178.7182 -176.5882 3.2034 -0.3512 179.4404 -0.1672 -179.6608 179.0272 -0.4665 -0.0892 179.9964 -179.8746 0.211 -0.263 -179.961 179.2264 -0.4715 0.3928 -179.9094 -179.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 288.2154999999998 AuxInfo=1/0/N:11,17,7,5,23,21,22,19,20,16,13,6,14,8,10,18,15,9,12,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s7;s2s4s8;s9;s10;s1s14;s13s15;s10;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s8;s8;s11;s11;s11;s4;s13;s14;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421368 0.000000 8.298795 3.530413 0.000000 5.602112 2.313115 2.821762 0.000000 10.281613 5.989104 2.472823 5.065724 0.000000 9.689458 4.813414 1.497609 4.173013 1.536533 0.000000 11.702935 7.311139 3.839841 6.439245 1.534490 2.531120 0.000000 7.973310 2.396543 1.490195 2.476515 3.811968 2.472787 5.002093 0.000000 4.169194 2.930375 4.193614 1.433005 6.338825 5.568389 7.740756 3.855475 0.000000 3.712324 4.335371 4.922623 2.456354 6.713683 6.186983 8.071193 4.909477 1.423359 0.000000 12.465281 8.517764 5.002447 7.494345 2.530475 3.891807 1.526552 6.309942 8.693895 8.858517 0.000000 6.519249 1.218317 2.484357 1.398062 4.953689 3.813750 6.288044 1.534352 2.523579 3.778431 7.479644 0.000000 3.637479 2.793966 5.141782 2.474438 7.448370 6.563915 8.870963 4.508797 1.407308 2.453682 9.877827 2.989986 0.000000 2.453161 5.282556 6.288693 3.732194 8.072278 7.579057 9.436333 6.207781 2.432106 1.398146 10.165345 4.950341 2.810398 0.000000 1.399631 5.172929 6.924133 4.207687 8.940305 8.305165 10.353874 6.597828 2.774948 2.413761 11.167747 5.167775 2.397537 1.398631 0.000000 2.357843 4.118559 6.462991 3.748941 8.692783 7.889640 10.127820 5.897597 2.433074 2.832909 11.063942 4.382321 1.393366 2.450904 1.398110 0.000000 4.946625 5.140636 4.654852 2.896979 5.975166 5.689527 7.222097 5.017954 2.549609 1.494733 7.876127 4.281314 3.834123 2.495009 3.778576 4.327504 0.000000 1.391881 7.524746 9.187089 6.479115 11.058561 10.503318 12.417068 8.909900 5.072812 4.353405 13.144567 7.515555 4.738327 2.990670 2.411322 3.539906 5.351677 0.000000 2.467248 7.659687 9.130651 6.429165 10.943627 10.340532 12.210693 8.831356 5.126281 4.319438 12.982416 7.531833 4.991839 3.121053 2.915251 4.008806 5.131784 1.398928 0.000000 2.334228 8.739789 10.405550 7.750359 12.217772 11.742079 13.594615 10.183966 6.332757 5.577533 14.243607 8.773724 5.947692 4.182482 3.607828 4.675797 6.497970 1.405578 2.459029 0.000000 3.707228 9.004656 10.337301 7.695021 12.038870 11.481056 13.245026 10.079461 6.443294 5.542277 13.970847 8.833772 6.374942 4.378601 4.299191 5.400177 6.147853 2.397895 1.398275 2.811835 0.000000 3.618834 9.924540 11.462741 8.812616 13.191880 12.740238 14.513584 11.265874 7.424698 6.556592 15.134490 9.897656 7.135419 5.178071 4.787435 5.902466 7.312507 2.400887 2.814904 1.393618 2.426322 0.000000 4.154677 10.046123 11.434879 8.791827 13.111840 12.623885 14.353621 11.222526 7.475467 6.544415 15.008785 9.928061 7.321189 5.260970 5.067738 6.207347 7.161840 2.768633 2.429680 2.427544 1.397912 1.401888 0.000000 9.711579 6.119001 2.671553 4.798337 1.108871 2.177679 2.178990 4.106743 5.940697 6.096071 2.771385 4.996179 7.163997 7.418497 8.402622 8.318410 5.188847 10.404966 10.265581 11.531798 11.306204 12.451840 12.350133 0.000000 10.402661 6.054722 2.743569 5.344775 1.107072 2.185486 2.175930 4.087636 6.558442 6.987063 2.757317 5.134991 7.575882 8.300221 9.096861 8.802208 6.357307 11.270343 11.289783 12.369744 12.436181 13.410362 13.443147 1.765122 0.000000 9.748860 5.108570 2.120315 4.263183 2.183845 1.113146 2.765320 2.761433 5.642536 6.177990 4.188875 4.050757 6.697699 7.572454 8.355261 8.001222 5.591415 10.451095 10.141360 11.737581 11.210938 12.653474 12.415928 2.543808 3.106310 0.000000 10.422707 5.002772 2.186420 4.852713 2.184889 1.111637 2.777890 2.703601 6.273429 7.047882 4.194973 4.195492 7.116417 8.427141 9.038329 8.484274 6.685191 11.301345 11.168342 12.549999 12.343329 13.588270 13.496639 3.101598 2.548692 1.785403 0.000000 11.750173 7.509846 4.122157 6.497529 2.177770 2.765687 1.108116 5.152534 7.793184 8.062168 2.166815 6.435232 8.969877 9.428692 10.392356 10.214049 7.142061 12.370917 12.041040 13.588225 13.010083 14.435002 14.169054 2.538436 3.094496 2.534270 3.112023 0.000000 12.325423 7.446950 4.162082 6.904828 2.178771 2.761441 1.107966 5.125356 8.269183 8.753670 2.166914 6.534156 9.296052 10.136012 10.958577 10.606796 8.031977 13.105590 12.923035 14.305806 14.001517 15.269470 15.130587 3.097978 2.546783 3.086426 2.544224 1.768751 0.000000 8.355425 3.642026 1.028572 3.184712 2.614396 2.084256 4.077068 2.067640 4.413306 5.154791 5.053222 2.781409 5.258196 6.454243 7.027736 6.539310 4.971188 9.334890 9.427011 10.479392 10.675376 11.601303 11.692899 2.858120 2.447920 2.976887 2.557522 4.595909 4.348361 0.000000 8.321469 2.971722 2.146011 2.880437 4.108573 2.632723 5.069854 1.114996 4.230631 5.209314 6.481461 2.158968 4.916256 6.508879 6.937926 6.277187 5.233798 9.143294 8.899407 10.475562 10.079012 11.474583 11.299845 4.395783 4.626380 2.467494 2.837489 4.989324 5.179193 2.985147 0.000000 8.645402 2.510143 2.196515 3.383520 4.226630 2.891576 5.313765 1.114747 4.657948 5.827918 6.640005 2.153898 5.071404 7.064985 7.308654 6.456805 6.053351 9.667607 9.668020 10.915752 10.951873 12.050641 12.070791 4.744164 4.322104 3.355116 2.687996 5.581839 5.213689 2.427636 1.780858 0.000000 12.619792 8.609550 5.186613 7.734667 2.804269 4.225474 2.184421 6.520625 8.906663 9.119632 1.096165 7.646868 10.025800 10.400393 11.347150 11.202991 8.220346 13.376509 13.326059 14.428547 14.363916 15.378451 15.349833 3.140592 2.576729 4.763620 4.421913 3.092302 2.536589 5.018676 6.856113 6.738377 0.000000 12.054776 8.660388 5.151203 7.369904 2.800318 4.225829 2.184005 6.538987 8.462962 8.454632 1.096255 7.559048 9.720344 9.708812 10.797574 10.828026 7.350157 12.654111 12.469658 13.713769 13.396684 14.546923 14.400094 2.586705 3.114856 4.424637 4.769159 2.537905 3.092142 5.230422 6.711644 7.024009 1.766347 0.000000 13.481359 9.442550 5.938125 8.456099 3.489601 4.701971 2.177179 7.166871 9.681604 9.841892 1.096244 8.409081 10.871967 11.155449 12.175600 12.072499 8.823079 14.127740 13.911000 15.241577 14.865206 16.100870 15.926011 3.779698 3.770465 4.864140 4.875686 2.502257 2.504561 6.050921 7.235462 7.453668 1.766041 1.766124 0.000000 6.130976 3.195269 2.429163 1.028730 4.360447 3.628328 5.695053 2.569312 2.101827 2.591274 6.689081 2.080801 3.372226 3.982971 4.744649 4.532991 2.450175 6.881586 6.732242 8.141753 7.914606 9.126935 9.029716 3.956335 4.755742 3.634099 4.479287 5.697587 6.274757 2.929611 2.864954 3.623576 7.001701 6.486271 7.641100 0.000000 4.510676 2.059429 5.059505 2.714318 7.481357 6.462342 8.884259 4.184059 2.176834 3.450659 9.979461 2.673762 1.098990 3.909375 3.395155 2.155876 4.723514 5.660174 5.930648 6.831142 7.304959 8.040202 8.249703 7.358748 7.560639 6.654470 6.853257 9.025197 9.182437 5.142502 4.622169 4.533300 10.088774 9.942066 10.955945 3.729991 0.000000 2.707054 6.326666 7.008764 4.619189 8.574207 8.221369 9.886965 7.075478 3.428124 2.166405 10.501543 5.909755 3.898960 1.088904 2.159957 3.429000 2.706830 2.797189 2.836749 3.821525 3.878019 4.638227 4.663229 7.814104 8.826623 8.173645 9.138401 9.844383 10.666569 7.179056 7.344299 7.984356 10.761413 9.943700 11.473711 4.694194 4.997886 0.000000 2.559408 4.552284 7.279833 4.639857 9.580820 8.717352 11.023278 6.587651 3.427247 3.921473 11.992830 5.054978 2.168724 3.431107 2.162583 1.088779 5.415912 3.763863 4.381249 4.727356 5.712382 5.974474 6.393805 9.271639 9.643700 8.859517 9.227392 11.135437 11.441206 7.311782 6.974819 7.015274 12.095874 11.803123 13.003682 5.500112 2.496972 4.316662 0.000000 4.937620 6.193273 5.654736 3.984146 6.739552 6.612025 7.919189 6.103161 3.469315 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6.950952 7.320618 6.536835 5.759588 9.642084 9.481245 10.965047 10.696868 12.022601 11.908666 4.639464 4.475176 2.793482 2.526313 5.202175 5.052280 2.750403 0.000000 8.470015 2.843031 2.126451 3.018242 4.601551 3.396093 5.920347 1.106218 4.339858 5.326342 7.164034 2.150332 5.020036 6.634262 7.088593 6.397113 5.330609 9.490489 9.533190 10.711330 10.800625 11.846369 11.894007 4.836043 4.673368 3.771627 3.619983 6.161992 6.028467 2.286925 1.781296 0.000000 11.218355 8.586425 5.233599 7.069192 2.840738 4.273509 2.198813 6.615974 7.934234 7.724952 1.106365 7.455483 9.209080 8.851782 9.996153 10.161878 6.577708 11.372240 10.602534 12.584582 11.168778 13.054091 12.396826 3.169704 2.613745 4.824019 4.463407 3.108244 2.546924 5.092426 6.810796 7.251754 0.000000 9.864641 8.204304 5.237627 6.433543 2.837939 4.270031 2.198510 6.600041 7.025137 6.605780 1.106200 7.082301 8.283740 7.571168 8.737584 9.060479 5.471068 9.875583 9.020248 11.058056 9.491770 11.434829 10.711250 2.620600 3.162941 4.467742 4.792712 2.548285 3.108034 5.361116 6.921986 7.361552 1.786134 0.000000 11.159406 8.898384 6.012093 7.479125 3.534845 4.763830 2.201572 7.259290 8.185552 7.970529 1.105092 7.882306 9.337830 8.961906 10.009715 10.186197 6.996868 11.176100 10.233206 12.412888 10.672877 12.765366 11.956261 3.822712 3.814296 4.952848 4.902303 2.526137 2.527718 6.144957 7.318079 8.079344 1.786502 1.786450 0.000000 6.240799 3.196176 1.994911 1.038444 3.478254 2.792532 4.762068 2.359268 2.140678 2.642650 5.794737 1.994135 3.417019 4.046953 4.834116 4.591319 2.483871 7.013991 6.879949 8.273315 8.055958 9.266862 9.177247 3.061139 4.018333 2.653698 3.767239 4.716899 5.380596 2.723943 3.297357 2.952457 6.172553 5.597076 6.725746 0.000000 4.591398 2.218282 5.110427 2.706531 6.804441 5.698222 7.733862 4.282269 2.169377 3.453655 8.958356 2.737868 1.092044 3.916404 3.432504 2.182003 4.737576 5.768071 6.028161 6.974076 7.414585 8.196361 8.396286 6.513618 7.526883 5.031229 6.310739 7.286179 8.198425 5.961055 4.690122 4.690127 9.552132 8.774928 9.687178 3.739873 0.000000 2.729751 6.472943 6.684952 4.612057 7.102431 7.042552 7.892597 6.986466 3.442107 2.172066 8.348796 5.920128 3.919598 1.095243 2.176324 3.439066 2.739690 2.844858 2.923926 3.856379 3.968796 4.695810 4.748360 6.153457 7.793668 6.501409 8.107273 7.462291 8.856829 7.297328 7.825619 7.460968 8.970461 7.585002 9.072576 4.751237 5.011484 0.000000 2.608482 4.751834 7.282402 4.659981 8.616822 7.765330 9.425000 6.688744 3.450914 3.942796 10.458084 5.146553 2.183776 3.435271 2.165045 1.093800 5.462039 3.848539 4.451689 4.861866 5.810343 6.127538 6.536831 8.096959 9.418985 6.990127 8.507757 8.833238 10.052701 8.122565 7.169946 7.090454 11.158145 10.064610 11.122751 5.560111 2.534359 4.332151 0.000000 4.986700 6.284830 5.197642 3.969753 5.241870 5.522788 6.137717 5.926649 3.480775 2.170893 6.419894 5.338505 4.643219 2.627425 4.038930 4.864827 1.102217 5.164753 4.926600 6.166927 5.764011 6.849451 6.676021 4.193040 5.773853 5.265358 6.638017 5.956653 7.151280 5.616527 6.843177 6.395137 6.889619 5.628006 7.260296 3.575788 5.603357 2.359963 5.933338 0.000000 5.732007 5.190351 3.680612 2.878827 3.603083 3.791760 4.518413 4.525237 2.908515 2.191232 5.059536 4.126695 4.252334 3.288809 4.510442 4.901906 1.108702 6.066133 5.647696 7.276825 6.575206 8.010184 7.706177 2.637180 4.285388 3.502238 4.900466 4.321746 5.479374 4.231966 5.331479 5.180269 5.597044 4.459112 5.922986 2.291470 5.003487 3.521554 5.979713 1.780781 0.000000 5.684664 5.191796 3.855153 2.886804 4.534337 4.569784 5.775620 4.525024 2.905959 2.188491 6.294468 4.133914 4.240072 3.277741 4.498058 4.887055 1.107830 6.244907 6.213867 7.296385 7.247449 8.189698 8.173097 3.641553 4.886966 4.544763 5.652420 5.804082 6.648531 4.152911 5.548443 4.812977 6.589262 5.726884 7.277001 2.320744 4.990486 3.502985 5.960845 1.781078 1.784197 0.000000 2.758837 7.049868 7.839804 5.712487 7.952366 7.777375 8.314608 8.000696 4.501092 3.788286 8.856547 6.783871 4.444282 2.816986 2.722437 3.653172 4.640817 2.183747 1.094278 3.451882 2.183508 3.927298 3.450882 7.165456 8.886798 6.920952 8.697716 7.555377 9.200009 8.669886 8.550712 8.725897 9.722741 8.172116 9.311760 6.068458 5.355130 2.775594 4.146415 4.467550 4.883491 5.661537 0.000000 2.574632 9.170690 10.575080 8.096914 11.296746 11.016563 12.022602 10.491479 6.695206 6.002412 12.543693 9.122686 6.231159 4.615913 3.932052 4.917966 6.987483 2.165598 3.441458 1.094184 3.920498 2.193860 3.455568 10.411466 12.035995 10.332735 12.000361 11.446845 12.935142 11.249265 11.231978 10.848680 13.237638 11.775973 13.171864 8.584427 7.074985 4.321333 4.870146 6.631388 7.791319 7.583126 4.340551 0.000000 4.654103 9.490719 9.902918 8.033791 9.540749 9.652087 9.635535 10.257016 6.903893 5.998470 9.860731 9.153642 6.947550 5.003121 5.062313 6.104266 6.475842 3.428401 2.169933 3.922525 1.095949 3.438887 2.180005 8.699402 10.468948 8.816812 10.566590 8.830694 10.575548 10.681792 10.788470 11.029176 10.771546 9.052094 10.131275 8.233898 7.851840 4.517195 6.473769 5.974293 6.616038 7.521295 2.504444 5.016339 0.000000 4.563343 11.176055 12.203315 9.892280 12.484041 12.429901 12.987772 12.319115 8.518012 7.612373 13.287384 11.019305 8.224817 6.215330 5.820755 6.953075 8.338913 3.430119 3.928809 2.170521 3.438923 1.095687 2.181602 11.538899 13.265785 11.705590 13.435386 12.341525 13.963738 12.884122 13.036310 12.795530 14.042324 12.418004 13.777948 10.250224 9.130329 5.619035 6.975613 7.745061 8.997368 9.076209 5.022948 2.525014 4.348093 0.000000 5.330110 11.310483 11.915472 9.866216 11.723513 11.845776 11.945571 12.218998 8.601672 7.610463 12.096589 11.032390 8.509880 6.364420 6.246100 7.412899 8.127044 3.918389 3.449388 3.446255 2.181984 2.183350 1.095105 10.801673 12.578389 11.065468 12.815937 11.210248 12.927017 12.637315 12.846804 12.871747 12.938035 11.210356 12.418455 10.103798 9.445872 5.695484 7.605988 7.469283 8.510251 9.047770 4.354893 4.364466 2.514704 2.517298 0.000000 0.3797055 0.1004082 0.0834655 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= 261 261 261 262 263 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 13881 LenP2D= 42296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.30D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.585980004165 -996.631497526753 -0.045517522587 -996.899241138680 -0.267743611927 -996.031246457176 0.867994681504 -996.966571839013 -0.935325381838 -997.047277822293 -0.080705983280 -997.049687587342 -0.002409765048 -997.049911196999 -0.000223609657 -997.050018518282 -0.000107321282 -997.050023215465 -0.000004697183 -997.050226557267 -0.000203341802 -997.050231258211 -0.000004700943 -997.050229870637 0.000001387573 -997.050231542819 -0.000001672182 -997.050231578088 -0.000000035269 -997.050231579218 -0.000000001130 -997.050231579282 -0.000000000064 -997.050231579284 -0.000000000002 -997.050231579 18 9.928285638161e+02 -5.810095495835e+03 2.075887558200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54309634e+00 -9.15529399e-01 -1.25000263e+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 46 47 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000724799 0.005563223 0.002265882 -0.023144077 0.032623745 0.059549662 0.006499334 -0.013961484 0.010776489 -0.003667939 0.001370894 -0.006594227 -0.000338560 -0.005564732 0.002190292 -0.010737339 0.002918274 -0.008474565 0.001448498 -0.000400099 0.000508391 -0.000738790 -0.000974470 -0.005478482 0.012811966 -0.004399048 0.001388776 0.000923572 -0.000479900 0.000385259 0.005510277 -0.002060033 -0.003204260 0.020396027 -0.031300335 -0.047988687 0.004569282 0.005105718 0.018777206 -0.001706115 0.001333186 0.000659630 -0.004814824 0.006382172 0.008231313 0.000844451 -0.000483864 -0.002190081 0.005965188 -0.003394375 -0.008263464 -0.004632846 0.012726846 -0.000464511 0.004017643 -0.003067145 0.002312014 -0.000876789 -0.001428142 -0.000394998 0.000748615 -0.010206415 -0.001024457 -0.009957568 0.004525079 -0.004733095 -0.008536186 -0.005496850 -0.004984344 -0.000444952 -0.001655753 0.001682298 0.001474517 0.001934464 0.001934225 0.000327899 0.003271932 -0.000421513 0.001707397 0.002108068 0.002057219 -0.001329937 -0.000176721 0.000035948 0.000005753 0.000784372 0.000844331 -0.000425128 0.002930809 -0.002666187 0.000707220 0.003293988 -0.004758965 -0.002763176 0.000335088 -0.001526399 0.001079938 0.006501797 0.000926882 -0.004791639 -0.001285204 -0.004297019 0.005502477 -0.002880388 -0.001842214 0.004981814 0.003395282 0.005699403 -0.000995486 -0.002267324 -0.006711800 -0.000486862 -0.000527160 -0.003486817 -0.002432370 0.001219623 0.000988853 -0.002660207 0.000375658 -0.000271730 0.003830688 -0.004833022 0.000643684 0.005342650 0.001522362 -0.001067027 0.003457501 -0.001677021 0.001933140 0.001132815 0.003880313 0.001058287 0.000314643 -0.004074565 -0.000035799 -0.003378052 0.001641684 -0.001601442 -0.004016522 -0.003150526 -0.002367099 0.059549662 0.009066918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.067204748717 -997.067272636954 -0.000067888237 -997.067345624344 -0.000072987390 -997.067347622407 -0.000001998063 -997.067347283118 0.000000339289 -997.067349748933 -0.000002465815 -997.067350120837 -0.000000371904 -997.067350130154 -0.000000009317 -997.067350130333 -0.000000000180 -997.067350130389 -0.000000000056 -997.067350130402 -0.000000000012 -997.067350130 11 9.919786789460e+02 -5.870898055700e+03 2.106725660843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794999 -18.732360 -14.028635 -14.011930 -9.997089 -9.965093 -9.958880 -9.946541 -9.940431 -9.935360 -9.921593 -9.908721 -9.907752 -9.906781 -9.905503 -9.905394 -9.904028 -9.903521 -9.903202 -9.902193 -9.900486 -9.897110 -9.891181 -0.975198 -0.944060 -0.862262 -0.839647 -0.780166 -0.768247 -0.728537 -0.708133 -0.689782 -0.676996 -0.673409 -0.657620 -0.633438 -0.621175 -0.583804 -0.569971 -0.555413 -0.544051 -0.533485 -0.529670 -0.506388 -0.487751 -0.483024 -0.457951 -0.443436 -0.436613 -0.432247 -0.420587 -0.412071 -0.405607 -0.394962 -0.392045 -0.389736 -0.380640 -0.377899 -0.376756 -0.373751 -0.370445 -0.363918 -0.355737 -0.347038 -0.344604 -0.340206 -0.339202 -0.326960 -0.320692 -0.319013 -0.312761 -0.307314 -0.304047 -0.299442 -0.292478 -0.287912 -0.283819 -0.253028 -0.227504 -0.221149 -0.218485 -0.205804 -0.190086 -0.176821 -0.048184 -0.041294 -0.030761 -0.027726 0.007018 0.041280 0.055922 0.069378 0.079993 0.084400 0.093068 0.094592 0.098329 0.106757 0.109869 0.116095 0.123706 0.128269 0.132588 0.134289 0.140051 0.141348 0.144575 0.147764 0.149889 0.151092 0.157539 0.160198 0.160960 0.164799 0.167069 0.175622 0.178417 0.184002 0.187813 0.193837 0.200659 0.202652 0.207782 0.213692 0.220602 0.227214 0.231462 0.232122 0.239698 0.253406 0.260103 0.264127 0.265616 0.270037 0.273738 0.280452 0.282176 0.283663 0.291816 0.295771 0.299355 0.307044 0.311933 0.320316 0.328724 0.332034 0.334387 0.341880 0.345743 0.349727 0.349888 0.355746 0.363845 0.365161 0.369730 0.373669 0.375135 0.379634 0.383920 0.387666 0.392724 0.398956 0.399389 0.405756 0.410298 0.418566 0.421007 0.428412 0.429807 0.434146 0.442097 0.448556 0.457363 0.468829 0.475081 0.481321 0.482409 0.497342 0.500486 0.508507 0.510636 0.531224 0.545358 0.560964 0.577920 0.596314 0.602582 0.604658 0.617347 0.627009 0.629757 0.631268 0.641314 0.659764 0.673280 0.680985 0.703642 0.713610 0.731386 0.752079 0.774446 0.784353 0.807277 0.816155 0.835627 0.856225 0.862922 0.880699 0.886201 0.889080 0.901453 0.907611 0.919941 0.934618 0.947818 0.954324 0.957388 0.969683 0.972695 0.987589 0.993786 1.003161 1.018154 1.036951 1.044120 1.049628 1.062863 1.070530 1.073538 1.087961 1.090179 1.103492 1.108018 1.117593 1.138642 1.160194 1.163495 1.171757 1.187943 1.203313 1.236476 1.248782 1.260572 1.295889 1.313935 1.321852 1.349966 1.380577 1.423816 1.456156 1.466046 1.487674 1.542620 1.719919 1.819166 22.280353 22.316233 22.427693 22.489529 22.522962 22.539141 22.557150 22.573485 22.597409 22.608343 22.629599 22.630726 22.641331 22.658332 22.665421 22.671646 22.730208 22.768211 22.793076 31.491912 31.527292 41.563498 41.584673 29.115500 29.117513 22.043782 22.049322 15.957558 15.957254 15.956523 15.955925 15.956835 15.958927 15.955329 15.956255 15.956313 15.957780 15.954720 15.953515 15.959021 15.955708 15.954660 15.956320 15.954146 15.954174 15.957719 2.548512 2.436883 2.037949 1.835489 1.568173 1.583098 1.377339 1.578661 1.629918 1.600271 1.605335 1.668452 1.540924 1.587497 1.651583 1.448560 1.459260 1.542616 1.260473 1.620351 1.559571 1.300147 1.409009 1.229613 1.324853 1.469292 0.944455 1.426119 1.413653 1.240873 1.253786 1.255011 1.046866 1.316104 1.187195 1.197204 1.131226 1.264220 1.371792 1.602099 1.242680 1.299439 1.564240 1.623796 1.482550 1.223756 1.410940 1.349617 1.377155 1.220584 1.379331 1.040702 1.726540 1.576621 1.754584 1.134271 1.172525 1.896593 1.576010 2.160242 1.757936 1.739802 1.377300 1.445152 1.636792 1.945770 1.247075 1.070549 2.067575 1.126992 1.185180 1.241045 1.224674 1.705471 1.537639 1.629676 1.333086 1.292431 1.228085 1.267568 1.191458 1.196158 1.228146 1.207562 1.158923 1.327923 1.285349 1.267759 1.234767 1.334925 1.104910 1.324991 1.278117 1.124113 1.408891 1.470868 1.621169 1.867033 1.429655 1.690921 1.642849 1.023734 1.516794 1.405972 1.530958 1.332653 1.222187 1.523032 1.344055 1.291954 1.506012 1.661693 1.424955 1.601810 1.424867 1.577969 1.409563 1.380451 1.352383 1.875826 1.399744 1.530283 1.574727 1.660331 1.501987 1.776122 1.915836 1.658543 1.672359 1.585933 1.710321 1.805311 1.791794 1.816978 1.934246 1.554311 1.710115 1.913433 1.929677 1.781823 2.054383 1.906005 2.009120 1.822020 2.093171 1.569192 2.281246 1.940753 1.857565 2.009416 2.233423 1.986967 1.821019 2.116383 1.822188 2.344704 1.989400 2.414298 2.478082 2.423811 2.158983 2.343347 2.075489 1.985664 2.033339 3.105440 3.051501 2.267979 2.699102 2.019546 2.223554 2.202315 2.280193 2.240618 2.875296 2.328972 2.421020 2.475414 2.410103 2.575778 2.340822 2.846435 2.921584 2.899592 3.060115 2.771772 2.754950 2.763718 2.901791 2.888678 2.868888 2.866532 2.889280 2.831420 2.897723 2.912997 2.913804 2.864618 2.738563 2.628574 2.960774 3.004402 2.926578 2.750351 2.713630 2.604874 2.667519 2.769230 2.748281 2.773062 2.753074 2.543009 2.683290 2.573653 2.561949 2.847258 2.796645 2.734215 2.705629 2.768856 2.849629 2.852659 2.780683 2.800697 2.863274 3.455967 2.849810 3.422176 2.970574 3.621740 5.039563 5.494559 57.408434 57.408752 57.407849 57.410974 57.406822 57.410371 57.406154 57.399710 57.405344 57.394718 57.391822 57.392420 57.385494 57.384320 57.395390 57.392808 57.398191 57.381392 57.384328 80.072168 80.071713 105.844586 105.839806 9.919786789460D+02 PT21459.500S 2017-11-30T07:56:07.000+01:00 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 46 47 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.292853 -0.224905 -0.327176 -0.456182 -0.372729 -0.354229 -0.344210 -0.501155 0.306034 0.332179 -0.701313 0.154736 -0.310768 -0.570413 0.349145 -0.448484 -0.862081 0.346821 -0.368819 -0.401838 -0.213567 -0.194770 -0.260472 0.210421 0.186155 0.211537 0.190293 0.196217 0.195230 0.257382 0.232501 0.235319 0.213756 0.214400 0.221503 0.357262 0.310882 0.279059 0.262617 0.247168 0.233419 0.236167 0.272924 0.263075 0.228599 0.230520 0.230643 0.00000 -9.96509 -9.95888 -9.94654 -9.94043 -9.93536 -9.92159 -9.90872 -9.90775 -9.90678 -9.90550 -9.90539 -9.90403 -9.90352 -9.90320 -9.90219 -9.90049 -9.89711 -9.89118 -0.97520 -0.94406 -0.86226 -0.83965 -0.78017 -0.76825 -0.72854 -0.70813 -0.68978 -0.67700 -0.67341 -0.65762 -0.63344 -0.62118 -0.58380 -0.56997 -0.55541 -0.54405 -0.53348 -0.52967 -0.50639 -0.48775 -0.48302 -0.45795 -0.44344 -0.43661 -0.43225 -0.42059 -0.41207 -0.40561 -0.39496 -0.39204 -0.38974 -0.38064 -0.37790 -0.37676 -0.37375 -0.37045 -0.36392 -0.35574 -0.34704 -0.34460 -0.34021 -0.33920 -0.32696 -0.32069 -0.31901 -0.31276 -0.30731 -0.30405 -0.29944 -0.29248 -0.28791 -0.28382 -0.25303 -0.22750 -0.22115 -0.21849 -0.20580 -0.19009 -0.17682 -0.04818 -0.04129 -0.03076 -0.02773 0.00702 0.04128 0.05592 0.06938 0.07999 0.08440 0.09307 0.09459 0.09833 0.10676 0.10987 0.11610 0.12371 0.12827 0.13259 0.13429 0.14005 0.14135 0.14457 0.14776 0.14989 0.15109 0.15754 0.16020 0.16096 0.16480 0.16707 0.17562 0.17842 0.18400 0.18781 0.19384 0.20066 0.20265 0.20778 0.21369 0.22060 0.22721 0.23146 0.23212 0.23970 0.25341 0.26010 0.26413 0.26562 0.27004 0.27374 0.28045 0.28218 0.28366 0.29182 0.29577 0.29935 0.30704 0.31193 0.32032 0.32872 0.33203 0.33439 0.34188 0.34574 0.34973 0.34989 0.35575 0.36384 0.36516 0.36973 0.37367 0.37514 0.37963 0.38392 0.38767 0.39272 0.39896 0.39939 0.40576 0.41030 0.41857 0.42101 0.42841 0.42981 0.43415 0.44210 0.44856 0.45736 0.46883 0.47508 0.48132 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244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 1.13227 0.85941 0.93910 0.90961 1.03912 1.25253 1.15732 0.24375 0.44014 0.33541 1.13251 0.85920 0.97229 0.86013 1.28165 1.03034 1.06741 0.41613 0.38034 0.25976 1.15934 0.83105 0.82606 0.77044 1.13006 0.94002 0.97690 0.41391 0.14783 0.19675 1.15912 0.83109 0.82171 0.75730 0.98374 1.12616 1.01724 0.14375 0.46268 0.15880 1.17431 0.81421 0.72535 0.61626 0.91504 0.87986 0.86033 0.16622 0.13442 0.07190 1.17435 0.81424 0.73138 0.62691 0.93241 0.80185 0.88750 0.21630 0.07503 0.09606 1.17430 0.81431 0.72435 0.60634 0.91471 0.86961 0.86744 0.17541 0.12606 0.06871 1.17430 0.81415 0.73047 0.66486 0.88511 0.95789 0.80413 0.14953 0.24423 0.07574 1.17435 0.81399 0.75772 0.37105 0.81446 0.82979 0.93782 -0.06885 0.18949 -0.12848 1.17436 0.81394 0.75003 0.40539 0.90862 0.79109 0.88673 -0.06827 0.20582 -0.18136 1.17426 0.81437 0.72492 0.68576 0.91610 0.91959 0.86506 0.22295 0.22916 0.13453 1.17454 0.81414 0.78969 0.25275 0.90033 0.74048 0.83996 0.06965 0.16747 0.08423 1.17435 0.81405 0.75133 0.55291 0.90914 0.76640 0.95044 0.02110 0.23196 0.15910 1.17432 0.81401 0.74629 0.55089 0.91092 0.79690 0.92955 0.11499 0.25462 0.25374 1.17443 0.81401 0.77097 0.32164 0.74178 0.84022 0.95596 -0.02937 0.18480 -0.11561 1.17435 0.81406 0.74806 0.57635 0.93034 0.78262 0.91529 0.10191 0.24465 0.12808 1.17418 0.81427 0.72076 0.74629 0.91584 0.91883 0.89791 0.22805 0.21458 0.21511 1.17448 0.81404 0.77692 0.31428 0.90076 0.85506 0.76868 -0.05214 0.05313 0.05106 1.17434 0.81414 0.75016 0.51884 0.92055 0.84741 0.86383 0.19190 0.12694 0.14806 1.17435 0.81411 0.75041 0.54710 0.88364 0.87761 0.86469 0.10960 0.21051 0.15417 1.17443 0.81415 0.75612 0.52366 0.88911 0.86421 0.84610 0.02412 0.18134 0.13604 1.17443 0.81417 0.75739 0.51497 0.90767 0.84928 0.84338 0.16186 0.07712 0.09439 1.17440 0.81421 0.75291 0.52857 0.88703 0.85740 0.86505 0.06563 0.12037 0.19010 0.51258 0.28596 0.51262 0.30587 0.51493 0.26312 0.51333 0.28524 0.51338 0.28854 0.51364 0.29103 0.50289 0.22378 0.50785 0.25628 0.50984 0.24406 0.51066 0.27996 0.51066 0.27835 0.51093 0.26849 0.47229 0.12910 0.50495 0.18742 0.51364 0.21777 0.51144 0.23188 0.51115 0.24750 0.50816 0.26510 0.50732 0.25803 0.51260 0.22274 0.51171 0.23226 0.51592 0.25927 0.51587 0.25643 0.51571 0.25651 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 46 47 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.308665 -0.259764 -0.392355 -0.461596 -0.357893 -0.356038 -0.341232 -0.500413 0.308658 0.313632 -0.686695 0.166745 -0.330771 -0.546229 0.341162 -0.415703 -0.845843 0.343730 -0.356166 -0.386209 -0.209272 -0.194654 -0.255670 0.201459 0.181507 0.221949 0.201432 0.198075 0.195322 0.273336 0.235874 0.246103 0.209377 0.210989 0.220586 0.398603 0.307636 0.268587 0.256681 0.241347 0.226744 0.234652 0.264665 0.256025 0.224810 0.227694 0.227789 0.00000 1.84269629e+00 5.01689243e-02 -1.81460049e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6837 0.1275 -4.6123 6.5746 -107.8161 -134.9338 -153.7758 3.9028 1.8743 2.8716 24.3591 -2.7586 -21.6006 3.9028 1.8743 2.8716 -41.3368 64.5583 -236.0257 -36.0453 55.3895 -65.1250 -106.0359 10.3299 -57.4594 0.0163 -11726.5169 -1070.0125 -3604.5319 -89.9725 -322.5949 -76.7066 -472.3813 -964.9692 -508.3757 -2301.4929 -2660.1430 -669.7413 -41.2112 -192.4094 39.7397 0 -997.0673501 5.336E-9 1.213E-5 18.1104282,-2.0509289,-16.0594992,2.901615,1.3934708,2.1349789 C01 [X(C19H24N2O2)] 1.8426963 0.0501689 -1.8146005 @ 0.000006833 -0.000056737 0.000028125 0.000003412 0.000007103 -0.000009455 -0.000004901 -0.000000825 0.000040095 -0.000009593 0.000016900 0.000014279 0.000002312 -0.000001279 0.000007038 0.000003161 -0.000022423 -0.000015107 0.000000866 0.000007194 -0.000016144 -0.000004720 0.000009714 -0.000011749 -0.000013815 0.000000764 -0.000027143 0.000017228 -0.000016924 0.000020081 0.000001703 -0.000003866 0.000023599 -0.000033130 -0.000026914 0.000003025 -0.000005576 0.000013572 -0.000000056 -0.000001763 -0.000013402 -0.000004006 0.000004414 0.000025472 -0.000039893 0.000001552 0.000015348 0.000014793 0.000010100 -0.000002168 0.000005865 -0.000014550 0.000037060 -0.000014388 -0.000005534 -0.000019734 -0.000010048 0.000006581 0.000001955 -0.000001882 0.000012412 -0.000006894 0.000006688 -0.000000464 -0.000010150 -0.000004916 -0.000001438 0.000004311 0.000001300 -0.000003935 0.000003066 0.000003011 -0.000000972 -0.000000201 -0.000004209 0.000002059 -0.000000690 -0.000000618 -0.000003919 0.000017662 0.000003319 0.000000011 0.000004052 0.000008379 0.000004270 -0.000003053 0.000003479 0.000003192 0.000000805 -0.000015684 -0.000002165 0.000012876 0.000000113 0.000006390 0.000015986 0.000014052 0.000000682 0.000002747 0.000000170 0.000003146 -0.000005379 -0.000000715 0.000003423 -0.000001194 0.000001428 0.000017341 0.000004398 -0.000009321 0.000003388 -0.000003667 0.000001976 0.000003081 0.000003480 -0.000000048 -0.000001911 0.000002015 -0.000002631 -0.000004685 0.000008827 -0.000005093 -0.000009416 -0.000004570 0.000008226 0.000001487 -0.000001942 -0.000009638 0.000000814 0.000001937 0.000006824 0.000002001 -0.000003807 -0.000005746 -0.000001870 -0.000000622 -0.000000091 0.000001530 -0.000005941 -0.000006378 0.000000965 -0.000004864 -0.000000907 288.2154999999998 AuxInfo=1/0/N:11,17,7,5,23,21,22,19,20,16,13,6,14,8,10,18,15,9,12,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s7;s2s4s8;s9;s10;s1s14;s13s15;s10;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s8;s8;s11;s11;s11;s4;s13;s14;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000217721 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:11,17,7,5,23,21,22,19,20,16,13,6,14,8,10,18,15,9,12,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s7;s2s4s8;s9;s10;s1s14;s13s15;s10;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s8;s8;s11;s11;s11;s4;s13;s14;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15724.inp" -scrdir="/scratch/" chk=000217721-Freq.chk nprocshared=4 mem=3GB #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 000217721 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000154 0.000047 0.116092 0.025219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.782237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.1263943970 278 648 278 84 84 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 47 47 47 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 0 0 288.2154999999998 AuxInfo=1/0/N:11,17,7,5,23,21,22,19,20,16,13,6,14,8,10,18,15,9,12,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s7;s2s4s8;s9;s10;s1s14;s13s15;s10;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s8;s8;s11;s11;s11;s4;s13;s14;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.666779 0.000000 8.200732 3.687325 0.000000 5.657605 2.372589 2.651206 0.000000 9.050698 5.753346 2.501614 4.318058 0.000000 8.613072 4.375202 1.487191 3.400435 1.540087 0.000000 9.802265 6.758362 3.883351 5.481843 1.546199 2.568433 0.000000 8.036771 2.460100 1.480564 2.428360 3.854162 2.502277 5.069396 0.000000 4.239398 3.048054 4.015286 1.418560 5.335155 4.603762 6.363745 3.819414 0.000000 3.767820 4.454981 4.618037 2.443441 5.432454 5.096589 6.407625 4.818307 1.431963 0.000000 10.506269 8.139927 5.073518 6.613452 2.571950 3.946652 1.543753 6.396583 7.373034 7.153729 0.000000 6.630586 1.268291 2.517138 1.382288 4.615167 3.332742 5.742484 1.549832 2.532824 3.775349 7.055951 0.000000 3.709507 2.958521 5.101618 2.481181 6.562952 5.661453 7.497314 4.563169 1.420646 2.472483 8.592359 3.049438 0.000000 2.483193 5.432534 6.023708 3.729910 6.717744 6.438964 7.568940 6.150240 2.446898 1.411769 8.217608 4.971263 2.824526 0.000000 1.422270 5.373228 6.784118 4.238911 7.714649 7.218530 8.528344 6.626418 2.820691 2.454480 9.312209 5.242698 2.435435 1.413414 0.000000 2.412447 4.309013 6.401671 3.761755 7.654235 6.892384 8.503444 5.957774 2.453021 2.849194 9.485776 4.455629 1.408853 2.450558 1.408033 0.000000 5.023242 5.222782 4.195781 2.882927 4.561423 4.615612 5.589680 4.840685 2.570183 1.519457 6.109436 4.243282 3.870999 2.541396 3.845141 4.368550 0.000000 1.415661 7.771953 8.960189 6.557751 9.463210 9.209368 10.060759 8.969587 5.167004 4.430541 10.607139 7.631234 4.838822 3.051086 2.468612 3.625239 5.445595 0.000000 2.492388 7.862265 8.725937 6.520216 8.888268 8.751919 9.295428 8.876569 5.228525 4.416322 9.765082 7.625047 5.090369 3.207829 2.981134 4.087603 5.254020 1.415414 0.000000 2.394356 9.030418 10.244556 7.834973 10.757014 10.551581 11.373037 10.255236 6.437242 5.652050 11.843473 8.914246 6.073602 4.241487 3.682236 4.794165 6.575628 1.413682 2.461078 0.000000 3.759232 9.200990 9.844608 7.784092 9.738214 9.755513 9.997779 10.106448 6.546281 5.635944 10.302933 8.917932 6.483430 4.468925 4.379386 5.496897 6.260380 2.437154 1.413073 2.826616 0.000000 3.696492 10.209925 11.204100 8.907189 11.458883 11.387503 11.942139 11.328346 7.540620 6.643218 12.279060 10.034928 7.275480 5.256626 4.881112 6.037076 7.398577 2.438896 2.833134 1.411227 2.443661 0.000000 4.235349 10.294141 11.029780 8.892200 10.999069 11.033101 11.314961 11.268516 7.595097 6.643191 11.567288 10.044318 7.458809 5.357157 5.169461 6.338450 7.265924 2.823285 2.458191 2.454083 1.414313 1.415530 0.000000 8.265961 5.790055 2.738094 3.972341 1.108673 2.172829 2.186967 4.116492 4.789327 4.638489 2.806911 4.593682 6.106552 5.870919 6.973835 7.080228 3.607887 8.611780 8.046304 9.863442 8.866547 10.533488 10.085445 0.000000 9.838255 6.320872 2.734762 4.935718 1.111130 2.179231 2.178833 4.145922 6.042930 6.125493 2.798856 5.151747 7.310942 7.446323 8.494341 8.441276 5.130825 10.288855 9.781051 11.544164 10.635442 12.266595 11.853584 1.778168 0.000000 7.886494 3.954337 2.108225 3.019686 2.179422 1.107770 2.830127 2.712874 4.039701 4.591079 4.258516 3.035280 4.982126 5.844667 6.516157 6.155580 4.350498 8.449912 7.935147 9.825360 8.940199 10.642790 10.251754 2.509441 3.096008 0.000000 9.549643 4.719657 2.163509 4.248023 2.183492 1.116116 2.777582 2.802655 5.503267 6.128335 4.225182 3.862097 6.428873 7.460252 8.151899 7.707688 5.723166 10.176282 9.702035 11.538033 10.704816 12.382301 12.008659 3.096643 2.558391 1.783139 0.000000 9.214404 6.513233 4.177615 5.287407 2.179348 2.793822 1.108768 5.191506 6.007043 6.058467 2.181324 5.598094 7.033825 7.116558 7.985778 7.956256 5.420468 9.413845 8.569697 10.748135 9.240784 11.278113 10.594233 2.541754 3.093551 2.601157 3.083174 0.000000 10.640996 6.983694 4.169665 6.037965 2.180084 2.796697 1.108804 5.209125 7.040484 7.253325 2.181326 6.058299 8.095050 8.456425 9.336433 9.181994 6.526772 10.963126 10.211352 12.302434 10.945519 12.906113 12.284950 3.098928 2.529987 3.169515 2.543222 1.774922 0.000000 8.952320 4.475641 1.027526 3.473468 2.683950 2.093481 4.136348 2.103605 4.813360 5.301280 5.152450 3.340556 5.940647 6.711548 7.549792 7.225564 4.690316 9.712787 9.516163 10.952799 10.613913 11.910806 11.762430 2.985716 2.479659 2.979019 2.544240 4.664059 4.351310 0.000000 8.718202 2.636113 2.177346 3.256264 4.152270 2.653898 5.126043 1.110311 4.574710 5.661791 6.565416 2.153858 5.136945 6.950952 7.320617 6.536835 5.759588 9.642083 9.481244 10.965047 10.696868 12.022601 11.908666 4.639464 4.475176 2.793482 2.526313 5.202175 5.052280 2.750403 0.000000 8.470015 2.843031 2.126451 3.018242 4.601551 3.396093 5.920346 1.106218 4.339858 5.326342 7.164033 2.150332 5.020036 6.634262 7.088593 6.397114 5.330610 9.490489 9.533190 10.711330 10.800625 11.846369 11.894008 4.836043 4.673367 3.771626 3.619982 6.161991 6.028467 2.286925 1.781296 0.000000 11.218355 8.586425 5.233599 7.069193 2.840738 4.273509 2.198814 6.615974 7.934234 7.724952 1.106365 7.455483 9.209080 8.851783 9.996153 10.161878 6.577708 11.372240 10.602533 12.584582 11.168778 13.054091 12.396827 3.169704 2.613745 4.824020 4.463408 3.108245 2.546925 5.092427 6.810796 7.251754 0.000000 9.864641 8.204304 5.237627 6.433543 2.837939 4.270030 2.198510 6.600041 7.025136 6.605780 1.106199 7.082300 8.283740 7.571169 8.737584 9.060479 5.471068 9.875583 9.020248 11.058057 9.491770 11.434828 10.711251 2.620600 3.162941 4.467742 4.792713 2.548284 3.108034 5.361116 6.921986 7.361551 1.786134 0.000000 11.159405 8.898383 6.012093 7.479124 3.534845 4.763830 2.201572 7.259289 8.185551 7.970528 1.105092 7.882305 9.337830 8.961906 10.009714 10.186197 6.996868 11.176099 10.233205 12.412888 10.672876 12.765365 11.956261 3.822711 3.814296 4.952847 4.902303 2.526136 2.527718 6.144957 7.318079 8.079343 1.786502 1.786449 0.000000 6.240799 3.196176 1.994911 1.038444 3.478255 2.792532 4.762069 2.359268 2.140677 2.642650 5.794737 1.994134 3.417019 4.046953 4.834116 4.591319 2.483871 7.013991 6.879948 8.273315 8.055959 9.266862 9.177248 3.061140 4.018334 2.653699 3.767239 4.716899 5.380597 2.723942 3.297357 2.952457 6.172553 5.597076 6.725746 0.000000 4.591398 2.218282 5.110427 2.706531 6.804442 5.698222 7.733862 4.282269 2.169378 3.453656 8.958356 2.737868 1.092044 3.916404 3.432504 2.182003 4.737577 5.768071 6.028161 6.974076 7.414586 8.196361 8.396286 6.513618 7.526883 5.031229 6.310738 7.286179 8.198426 5.961055 4.690122 4.690127 9.552133 8.774928 9.687177 3.739873 0.000000 2.729751 6.472942 6.684952 4.612057 7.102431 7.042551 7.892597 6.986465 3.442107 2.172066 8.348796 5.920127 3.919598 1.095243 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4.525237 2.908514 2.191231 5.059536 4.126695 4.252334 3.288809 4.510442 4.901906 1.108702 6.066132 5.647695 7.276825 6.575206 8.010183 7.706177 2.637181 4.285389 3.502239 4.900467 4.321746 5.479375 4.231966 5.331479 5.180269 5.597045 4.459112 5.922986 2.291470 5.003488 3.521553 5.979713 1.780780 0.000000 5.684663 5.191796 3.855153 2.886804 4.534337 4.569783 5.775619 4.525023 2.905959 2.188490 6.294467 4.133913 4.240072 3.277741 4.498057 4.887055 1.107831 6.244907 6.213867 7.296385 7.247449 8.189697 8.173097 3.641553 4.886966 4.544763 5.652419 5.804082 6.648531 4.152910 5.548442 4.812977 6.589262 5.726884 7.277000 2.320744 4.990486 3.502985 5.960845 1.781078 1.784197 0.000000 2.758836 7.049868 7.839804 5.712487 7.952367 7.777375 8.314609 8.000696 4.501092 3.788287 8.856547 6.783871 4.444282 2.816986 2.722437 3.653172 4.640817 2.183747 1.094277 3.451883 2.183508 3.927298 3.450882 7.165457 8.886799 6.920952 8.697716 7.555377 9.200010 8.669886 8.550713 8.725897 9.722742 8.172117 9.311760 6.068459 5.355131 2.775595 4.146415 4.467550 4.883491 5.661538 0.000000 2.574632 9.170690 10.575080 8.096914 11.296746 11.016563 12.022603 10.491479 6.695207 6.002412 12.543693 9.122686 6.231159 4.615913 3.932052 4.917966 6.987483 2.165598 3.441458 1.094183 3.920498 2.193860 3.455568 10.411466 12.035995 10.332736 12.000361 11.446845 12.935142 11.249265 11.231978 10.848680 13.237638 11.775974 13.171864 8.584427 7.074985 4.321333 4.870146 6.631388 7.791319 7.583127 4.340550 0.000000 4.654104 9.490719 9.902919 8.033791 9.540750 9.652087 9.635535 10.257016 6.903894 5.998470 9.860731 9.153642 6.947551 5.003122 5.062313 6.104267 6.475842 3.428402 2.169933 3.922526 1.095949 3.438886 2.180006 8.699403 10.468949 8.816813 10.566590 8.830694 10.575549 10.681792 10.788470 11.029176 10.771546 9.052094 10.131275 8.233899 7.851841 4.517196 6.473770 5.974293 6.616038 7.521295 2.504444 5.016339 0.000000 4.563343 11.176055 12.203315 9.892280 12.484041 12.429900 12.987772 12.319114 8.518013 7.612373 13.287383 11.019304 8.224817 6.215330 5.820755 6.953075 8.338912 3.430119 3.928809 2.170521 3.438922 1.095687 2.181601 11.538899 13.265785 11.705590 13.435386 12.341524 13.963738 12.884122 13.036309 12.795530 14.042324 12.418004 13.777947 10.250224 9.130329 5.619035 6.975613 7.745061 8.997367 9.076209 5.022948 2.525014 4.348092 0.000000 5.330110 11.310483 11.915471 9.866215 11.723513 11.845775 11.945571 12.218997 8.601672 7.610463 12.096588 11.032389 8.509880 6.364420 6.246099 7.412898 8.127043 3.918389 3.449388 3.446256 2.181983 2.183350 1.095105 10.801673 12.578389 11.065468 12.815936 11.210247 12.927017 12.637314 12.846804 12.871747 12.938035 11.210356 12.418454 10.103798 9.445872 5.695484 7.605988 7.469283 8.510250 9.047769 4.354893 4.364466 2.514703 2.517297 0.000000 C19H24N2O2 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 0 0 288.2154999999998 AuxInfo=1/0/N:11,17,7,5,23,21,22,19,20,16,13,6,14,8,10,18,15,9,12,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OO1NNCCCCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s9;s7;s2s4s8;s9;s10;s1s14;s13s15;s10;s1;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s7;s7;s3;s8;s8;s11;s11;s11;s4;s13;s14;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3797055 0.1004082 0.0834655 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= 17391 NPrTT= 88126 LenC2= 13881 LenP2D= 42296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.30D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.623025393574 -996.623742575368 -0.000717181795 -996.888516847723 -0.264774272355 -996.183792723661 0.704724124062 -997.006826515336 -0.823033791674 -997.061954147794 -0.055127632459 -997.066849987248 -0.004895839454 -997.067175699738 -0.000325712490 -997.067230995453 -0.000055295715 -997.067236754047 -0.000005758594 -997.067270098095 -0.000033344048 -997.067274869970 -0.000004771875 -997.067272539089 0.000002330881 -997.067275242761 -0.000002703672 -997.067275330933 -0.000000088172 -997.067275331878 -0.000000000946 -997.067275331910 -0.000000000032 -997.067275331920 -0.000000000010 -997.067275332 18 9.919790194683e+02 -5.870898547050e+03 2.106725857853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.88D+02 1.54D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.31D+02 1.94D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 4.87D-01 5.70D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.52D-04 8.12D-04. 83 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.51D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.59D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.84D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.093 -35.219 232.085 -8.205 9.976 151.476 532.339 -60.869 426.305 -28.651 37.371 277.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6077.400S 2017-11-30T08:21:36.000+01:00 -18.79501 -18.73236 -14.02862 -14.01194 -9.99708 -9.96509 -9.95888 -9.94654 -9.94043 -9.93536 -9.92159 -9.90872 -9.90774 -9.90678 -9.90549 -9.90539 -9.90403 -9.90352 -9.90320 -9.90219 -9.90048 -9.89711 -9.89118 -0.97520 -0.94406 -0.86226 -0.83965 -0.78016 -0.76824 -0.72853 -0.70813 -0.68978 -0.67700 -0.67341 -0.65762 -0.63344 -0.62117 -0.58380 -0.56997 -0.55541 -0.54405 -0.53348 -0.52967 -0.50638 -0.48775 -0.48301 -0.45795 -0.44343 -0.43661 -0.43225 -0.42059 -0.41207 -0.40561 -0.39496 -0.39205 -0.38973 -0.38064 -0.37790 -0.37676 -0.37375 -0.37045 -0.36392 -0.35574 -0.34704 -0.34460 -0.34021 -0.33920 -0.32696 -0.32069 -0.31901 -0.31276 -0.30731 -0.30405 -0.29944 -0.29248 -0.28791 -0.28382 -0.25303 -0.22750 -0.22115 -0.21849 -0.20580 -0.19009 -0.17682 -0.04818 -0.04129 -0.03076 -0.02773 0.00702 0.04128 0.05592 0.06938 0.07999 0.08440 0.09308 0.09460 0.09833 0.10676 0.10987 0.11610 0.12371 0.12826 0.13259 0.13430 0.14005 0.14134 0.14458 0.14777 0.14989 0.15110 0.15754 0.16020 0.16096 0.16480 0.16708 0.17562 0.17841 0.18400 0.18781 0.19383 0.20065 0.20265 0.20779 0.21368 0.22061 0.22721 0.23147 0.23212 0.23968 0.25344 0.26011 0.26412 0.26562 0.27004 0.27374 0.28046 0.28218 0.28365 0.29184 0.29579 0.29937 0.30703 0.31194 0.32034 0.32871 0.33203 0.33437 0.34188 0.34573 0.34972 0.34989 0.35574 0.36385 0.36517 0.36973 0.37368 0.37514 0.37964 0.38389 0.38772 0.39275 0.39896 0.39938 0.40575 0.41031 0.41859 0.42099 0.42844 0.42982 0.43413 0.44211 0.44858 0.45737 0.46884 0.47509 0.48133 0.48241 0.49742 0.50049 0.50850 0.51064 0.53123 0.54535 0.56096 0.57793 0.59632 0.60258 0.60467 0.61734 0.62701 0.62977 0.63125 0.64123 0.65976 0.67329 0.68099 0.70365 0.71361 0.73138 0.75207 0.77448 0.78433 0.80724 0.81613 0.83560 0.85622 0.86292 0.88069 0.88619 0.88907 0.90146 0.90761 0.91994 0.93460 0.94781 0.95431 0.95740 0.96967 0.97270 0.98758 0.99379 1.00315 1.01814 1.03694 1.04409 1.04962 1.06285 1.07052 1.07353 1.08795 1.09016 1.10349 1.10801 1.11759 1.13864 1.16019 1.16349 1.17176 1.18795 1.20335 1.23648 1.24879 1.26059 1.29590 1.31390 1.32183 1.34996 1.38059 1.42381 1.45617 1.46605 1.48766 1.54263 1.71994 1.81916 22.28036 22.31623 22.42770 22.48953 22.52297 22.53914 22.55716 22.57349 22.59741 22.60835 22.62960 22.63073 22.64134 22.65833 22.66543 22.67165 22.73021 22.76822 22.79308 31.49191 31.52730 41.56350 41.58467 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 46 47 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.308660 -0.259723 -0.392306 -0.461596 -0.357871 -0.356031 -0.341237 -0.500306 0.308567 0.313649 -0.686685 0.166580 -0.330710 -0.546142 0.341143 -0.415690 -0.845844 0.343793 -0.356187 -0.386155 -0.209234 -0.194643 -0.255701 0.201451 0.181490 0.221928 0.201409 0.198066 0.195319 0.273330 0.235855 0.246073 0.209372 0.210987 0.220592 0.398546 0.307652 0.268584 0.256668 0.241366 0.226736 0.234668 0.264638 0.255993 0.224778 0.227703 0.227784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.308660 -0.259723 -0.118976 -0.063050 0.025070 0.067306 0.052148 -0.018378 0.308567 0.313649 -0.045734 0.166580 -0.023058 -0.277557 0.341143 -0.159022 -0.143074 0.343793 -0.091549 -0.130162 0.015545 0.033060 -0.027917 0.00000 1.57524651e+00 1.87274459e+00 8.37883670e-01 3.38093366e+02 -3.52187693e+01 2.32084556e+02 -8.20491959e+00 9.97644080e+00 1.51476035e+02 -12.1416 -6.5031 -4.7666 -0.0008 -0.0007 -0.0003 8.5325 12.8147 23.3039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4102 12.4571 23.2045 33.1559 38.5319 48.4279 68.5865 86.5269 90.9690 112.5289 125.8324 145.9224 179.3758 187.7652 200.0029 205.2096 224.5666 233.8477 263.3268 288.7992 306.2960 329.2405 345.7572 372.6878 411.1733 430.4111 443.5959 448.9999 477.1919 496.7179 531.0478 539.2470 564.8677 575.4887 606.1001 609.4907 640.5897 690.0087 698.4035 710.5164 731.1442 732.7803 759.6061 797.8171 805.2998 832.0437 834.1760 849.8687 880.4121 890.5193 898.3594 903.5637 906.3522 927.1127 938.0812 954.1964 966.3697 980.2525 984.0097 985.5770 998.3830 1019.0822 1030.6336 1034.8908 1042.4199 1077.4980 1078.7310 1105.4286 1119.6030 1128.1874 1142.2479 1146.8528 1166.4606 1171.5341 1187.9234 1196.9148 1212.0081 1212.2751 1233.0921 1270.6781 1276.8485 1279.1345 1283.6554 1288.3835 1308.1058 1320.1682 1338.8536 1367.6077 1370.1967 1386.2923 1391.3173 1398.8022 1416.3969 1440.4088 1442.3011 1448.4079 1457.1121 1464.6927 1470.3596 1472.4953 1477.4698 1478.4178 1484.5873 1491.6927 1495.2011 1520.5708 1589.6749 1595.9175 1607.0929 1619.6138 1626.7828 2899.7615 2955.8416 2960.2646 2962.9125 2971.7897 2974.6579 2999.2103 3011.9848 3030.4716 3036.0285 3042.8161 3071.0332 3076.3596 3089.6661 3127.9305 3137.6015 3144.8518 3155.2819 3163.9276 3164.1871 3173.0719 3186.1152 3280.7607 3461.7930 4.1379 4.4142 3.6041 1.7908 3.9198 4.1781 5.3677 4.7977 3.3416 4.0458 2.0417 3.0589 1.3820 2.9037 4.0257 4.2641 2.6932 1.1326 3.8437 2.7758 4.9846 6.0676 3.7247 5.3921 2.9391 3.1792 3.5481 3.1439 3.9040 3.6131 5.1132 4.2234 4.0015 4.5983 5.0645 4.4245 3.8584 2.6453 2.8938 1.9026 3.4336 1.0970 1.6420 1.4324 2.9960 1.5127 2.5494 1.4073 1.4133 2.4140 1.1849 1.4690 2.1642 1.9395 1.5675 3.8020 1.3606 1.3174 1.2975 5.9092 1.5900 2.0795 3.1672 2.1688 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0.9145 0.9446 2.4787 1.8975 1.1704 2.2989 1.1562 1.2301 1.1575 1.3160 1.0644 2.7639 1.3564 1.4172 1.5147 1.6608 6.4522 8.5340 1.3869 1.5156 3.8756 1.4946 2.8602 1.3869 2.1246 1.3824 2.8738 1.3627 1.3471 1.3424 1.3880 1.7097 1.5845 3.2018 9.6109 9.6153 10.2325 9.5442 11.7050 5.2982 5.4619 5.3682 5.5017 5.5140 5.4038 5.7817 5.8636 5.9355 5.9898 5.9876 6.1175 6.1296 6.1649 6.2538 6.3176 6.3614 6.4111 6.4322 6.4623 6.5267 6.5561 6.8238 7.5947 0.3030 0.7484 0.3314 0.8107 0.5630 1.8260 3.5312 2.0991 0.0375 0.4685 0.3108 3.6035 0.5048 2.1668 2.5999 5.3089 0.9716 0.1194 2.8943 1.6938 3.0674 28.2728 0.4308 0.8601 0.5960 2.0521 0.6210 7.5290 33.2555 4.2083 3.1428 7.5130 4.4958 1.2833 1.8509 2.7905 5.4006 30.4924 11.7699 54.8309 5.9097 10.7228 85.3821 7.3846 6.5881 2.3213 10.0234 45.9367 21.3026 2.2112 66.1308 4.9428 10.2305 12.0741 19.7076 34.6581 0.4171 2.0109 0.7098 0.4263 29.0969 17.3027 2.1420 9.4141 7.6585 11.6689 2.0356 9.1834 11.9017 31.6449 10.3385 5.5999 38.1144 57.2886 14.3955 79.4904 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