Gaussian 09 GINC-KIMIK2063 CBGUSER 000154211 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:12,13,14,9,6,20,21,11,5,18,19,8,16,7,10,15,17,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,16.3,17.3/rA:48OONCCCC3CCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3;s6;s2s8;s7s9;s4;s4;s4;s7;s1s10;s1s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-518.inp" -scrdir="/scratch/" chk=000154211.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154211 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 16 17 10 46 4 8 28 12 13 14 6 7 22 23 9 24 25 11 15 10 26 27 11 29 30 16 31 32 33 34 35 36 37 38 39 40 41 17 18 42 43 19 20 44 21 45 21 47 48 1.4243 1.3692 1.4305 0.9724 1.4667 1.4531 1.0198 1.5323 1.5331 1.5324 1.5279 1.5026 1.0931 1.0949 1.524 1.0947 1.0981 1.3423 1.4737 1.5305 1.0953 1.0939 1.4928 1.0949 1.0937 1.527 1.0967 1.08 1.0963 1.096 1.0965 1.0965 1.095 1.0972 1.0948 1.0957 1.0973 1.3918 1.3949 1.097 1.0965 1.3922 1.395 1.0857 1.3948 1.0857 1.3948 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 10 4 4 8 3 3 3 12 12 13 6 6 6 7 7 22 5 5 5 9 9 24 5 5 11 3 3 3 10 10 26 6 6 6 11 11 29 2 2 2 8 8 16 7 7 9 4 4 4 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 7 7 17 1 1 1 10 10 42 1 1 15 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 46 8 28 28 12 13 14 13 14 14 7 22 23 22 23 23 9 24 25 24 25 25 11 15 15 10 26 27 26 27 27 11 29 30 29 30 30 8 16 31 16 31 31 9 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 18 18 10 42 43 42 43 43 15 19 19 20 44 44 21 45 45 21 47 47 20 48 48 116.7045 107.5244 110.5772 110.0607 109.6812 108.5846 109.3827 108.5626 110.1005 110.0663 110.1069 103.1374 109.2347 111.0963 114.1117 110.576 108.6161 105.838 112.1643 109.7409 112.1885 109.7085 107.2035 110.4221 122.5747 126.9729 112.0785 112.5053 112.943 105.7385 106.6912 106.3733 102.6817 111.7668 111.1673 110.2215 111.9153 109.0073 108.205 108.5618 107.5079 113.3363 109.5973 109.4569 112.3617 126.5431 121.0903 111.4013 111.1949 111.3178 107.4994 107.7224 107.5092 111.753 113.5861 110.0872 108.511 106.7515 105.7635 113.9301 111.3381 110.0973 108.7718 105.6399 106.6679 121.2496 118.9431 119.8073 108.8472 112.8755 107.8713 108.6089 109.4049 109.189 120.9974 118.6093 120.3934 119.9993 122.2266 117.7677 119.808 122.8602 117.2942 119.9954 120.034 119.9698 119.9966 120.0426 119.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 17 17 17 16 16 46 46 46 8 8 8 28 28 28 4 4 4 28 28 28 3 3 3 13 13 13 14 14 14 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 7 7 7 22 22 22 23 23 23 6 6 22 22 23 23 5 5 5 24 24 24 25 25 25 5 5 15 15 5 5 11 11 3 3 3 26 26 26 27 27 27 6 6 29 29 30 30 2 2 2 8 8 8 31 31 31 7 7 18 18 7 7 17 17 1 1 15 15 15 15 44 44 17 17 45 45 18 18 47 47 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 17 17 10 10 10 4 4 4 4 4 4 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 42 43 15 19 8 16 31 12 13 14 12 13 14 10 26 27 10 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 9 24 25 9 24 25 9 24 25 11 15 11 15 11 15 11 29 30 11 29 30 11 29 30 9 32 9 32 17 18 17 18 2 16 31 2 16 31 2 16 31 7 32 7 32 7 32 1 42 43 1 42 43 1 42 43 1 19 1 19 20 44 20 44 21 45 21 45 21 47 21 47 20 48 20 48 19 48 19 48 149.286 28.623 -92.0986 -149.9887 30.0064 -177.989 58.6221 -59.6963 -179.5714 60.2529 -59.9173 59.092 -61.0837 178.746 -179.8284 -60.8227 59.6233 -58.2675 60.7382 -178.8159 -60.7906 179.3169 59.4682 58.938 -60.9545 179.1969 -179.501 60.6065 -59.2421 49.6314 -73.5437 168.0778 -69.6117 167.2131 48.8347 168.8515 45.6763 -72.7021 74.3515 -49.1068 -167.1954 -166.9246 69.617 -48.4716 -45.3675 -168.8258 73.0856 22.6882 145.334 -95.6212 144.4058 -92.9484 26.0964 -95.7926 26.8532 145.898 -14.6964 167.1755 -133.0616 48.8103 104.1467 -73.9814 -22.298 95.8237 -142.1249 -144.9284 -26.8067 95.2447 96.033 -145.8454 -23.7939 0.4662 179.6664 178.4917 -2.3081 147.8243 -32.195 -29.9798 150.0009 -178.3572 -57.9035 64.6902 58.7237 179.1773 -58.2289 -54.2468 66.2069 -171.1994 13.9838 -165.2659 -105.2227 75.5276 133.2902 -45.9595 58.8716 -177.8747 -58.7762 -61.3795 61.8742 -179.0273 175.949 -60.7973 58.3012 -0.0247 179.9803 179.9948 -0.0002 -179.9874 -0.9289 -0.0064 179.0521 -179.9851 2.3045 0.01 -177.7004 0.0032 179.675 -179.0967 0.5751 -0.0132 -179.4451 177.8226 -1.6093 0.0066 179.439 -179.6655 -0.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14812 LenP2D= 46374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.87D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00317 0.00337 0.00373 0.00443 0.00492 0.00614 0.00768 0.00878 0.00982 0.01037 0.01160 0.01388 0.01792 0.01851 0.02095 0.02144 0.02158 0.02160 0.02167 0.02170 0.02177 0.02267 0.02304 0.03135 0.03575 0.03803 0.04225 0.04579 0.04854 0.05016 0.05090 0.05307 0.05374 0.05462 0.05492 0.05526 0.05548 0.05575 0.05631 0.05658 0.05832 0.05945 0.06074 0.06094 0.06319 0.07109 0.07463 0.07644 0.08277 0.08304 0.09143 0.09544 0.10924 0.11165 0.12105 0.12767 0.13206 0.15009 0.15147 0.15389 0.15612 0.15889 0.15929 0.15971 0.15996 0.16000 0.16002 0.16011 0.16032 0.16050 0.16077 0.16130 0.16185 0.16493 0.19597 0.20184 0.21401 0.21969 0.22286 0.22371 0.22970 0.23514 0.24075 0.24900 0.25040 0.25855 0.28452 0.28678 0.28843 0.29078 0.29474 0.29580 0.30095 0.30510 0.30868 0.32433 0.33761 0.33841 0.33900 0.33986 0.34007 0.34049 0.34060 0.34086 0.34101 0.34131 0.34168 0.34187 0.34223 0.34258 0.34282 0.34310 0.34327 0.34399 0.34455 0.34630 0.35179 0.35257 0.35289 0.35345 0.35566 0.35947 0.36960 0.40316 0.41032 0.42266 0.42970 0.43213 0.44378 0.45633 0.46347 0.46533 0.47618 0.50606 0.53267 0.54358 0.76449 RFO step: Lambda=-2.07281586D-08. 1 2 0.00131099 0.00000086 0.00000040 0.00000005 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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.79982 2.65358 2.77665 1.87948 2.83634 2.79642 1.94682 2.92592 2.94500 2.92841 2.94192 2.90475 2.09070 2.09821 2.94624 2.08630 2.08915 2.59278 2.79073 2.93079 2.10140 2.08638 2.86924 2.10006 2.09146 2.89810 2.09023 2.06200 2.09370 2.08709 2.08738 2.09148 2.08920 2.09016 2.08812 2.08701 2.08865 2.71458 2.69309 2.09022 2.09179 2.67325 2.66444 2.06797 2.66847 2.06621 2.66618 2.06910 2.07009 2.07643 1.86970 2.07468 1.92263 1.93876 1.85499 1.96279 1.90828 1.91170 1.90558 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-0.00016 -0.00020 -0.00017 -0.00021 -0.00025 -0.00022 0.00002 -0.00012 -0.00019 -0.00034 -0.00043 -0.00038 -0.00019 -0.00015 0.00032 0.00043 0.00031 0.00024 0.00035 0.00024 0.00034 0.00044 0.00033 0.00009 0.00023 0.00011 0.00026 0.00013 0.00027 -0.00004 -0.00006 -0.00003 -0.00010 -0.00013 -0.00010 0.00002 -0.00001 0.00002 0.00033 0.00025 0.00029 0.00021 -0.00015 -0.00010 -0.00011 -0.00005 -0.00025 -0.00026 -0.00017 -0.00018 -0.00004 -0.00005 -0.00009 -0.00010 0.00002 0.00002 0.00003 0.00003 0.00008 0.00009 0.00010 0.00010 2.79985 2.65367 2.77649 1.87947 2.83641 2.79628 1.94681 2.92595 2.94499 2.92839 2.94190 2.90479 2.09069 2.09821 2.94619 2.08630 2.08915 2.59278 2.79065 2.93082 2.10143 2.08637 2.86926 2.10006 2.09146 2.89822 2.09025 2.06199 2.09370 2.08709 2.08737 2.09148 2.08919 2.09016 2.08812 2.08701 2.08865 2.71460 2.69312 2.09021 2.09178 2.67325 2.66443 2.06798 2.66849 2.06619 2.66618 2.06910 2.07009 2.07647 1.86970 2.07473 1.92254 1.93884 1.85493 1.96270 1.90838 1.91172 1.90556 1.91895 1.81683 1.95415 1.94107 1.96563 1.92346 1.86426 1.83277 1.96615 1.90957 1.96942 1.90692 1.87822 1.91245 2.11010 2.25915 1.92399 1.99392 1.90395 1.87416 1.89383 1.87105 1.80068 1.94730 1.96655 1.92573 1.97002 1.85570 1.93779 1.93380 1.83475 1.95781 1.90371 1.89106 1.96605 2.17320 2.14127 1.93793 1.93265 1.92550 1.88032 1.89007 1.89593 1.93304 1.93833 1.93716 1.88673 1.88592 1.88059 1.95697 1.92247 1.92428 1.88457 1.87679 1.89702 2.17256 2.07887 2.03165 1.83335 1.93154 1.90527 1.91277 1.93798 1.94023 2.04030 2.12602 2.11686 2.14155 2.06672 2.07489 2.10067 2.09853 2.08397 2.08530 2.09575 2.10214 2.09030 2.08761 2.10528 -3.02448 1.19575 -0.94510 2.98409 -0.15199 1.43864 -0.74910 -2.78835 3.03288 0.94127 -1.19558 0.76753 -1.32408 2.82225 2.65840 -1.51277 0.58056 -1.36686 0.74517 2.83849 -1.08849 3.10662 1.00711 1.03597 -1.05211 3.13157 3.13810 1.05003 -1.04949 1.04687 -1.04979 -3.14145 -1.01148 -3.10814 1.08339 -3.10544 1.08109 -1.01057 1.11903 -0.98010 -3.07363 -3.14147 1.04258 -1.05095 -1.04378 3.14027 1.04675 0.39161 2.54161 -1.65329 2.51973 -1.61346 0.47483 -1.67927 0.47073 2.55902 -0.25092 2.94390 -2.37142 0.82340 1.83197 -1.25640 -0.38770 1.67956 -2.51759 -2.53560 -0.46834 1.61769 1.65900 -2.55692 -0.47089 -0.00032 -3.06525 3.08213 0.01720 -2.94643 0.17977 0.26011 -2.89687 2.95703 -1.15192 0.94322 0.77491 2.94913 -1.23891 -1.24216 0.93207 3.02721 0.25004 -2.96660 -1.83220 1.23434 2.37760 -0.83905 0.95078 3.02638 -1.10655 -1.22565 0.84995 3.00020 2.95505 -1.25254 0.89772 -0.00329 3.13282 -3.12988 0.00623 -3.13743 0.01223 -0.01000 3.13966 3.13730 -0.01058 0.00146 3.13677 0.00593 -3.13582 3.13942 -0.00233 -0.00588 3.13681 -3.14124 0.00144 0.00229 -3.14040 -3.13914 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.005460 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.191567e-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 R49 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 16 17 10 46 4 8 28 12 13 14 6 7 22 23 9 24 25 11 15 10 26 27 11 29 30 16 31 32 33 34 35 36 37 38 39 40 41 17 18 42 43 19 20 44 21 45 21 47 48 1.4816 1.4042 1.4693 0.9946 1.5009 1.4798 1.0302 1.5483 1.5584 1.5496 1.5568 1.5371 1.1063 1.1103 1.5591 1.104 1.1055 1.372 1.4768 1.5509 1.112 1.1041 1.5183 1.1113 1.1068 1.5336 1.1061 1.0912 1.1079 1.1044 1.1046 1.1068 1.1056 1.1061 1.105 1.1044 1.1053 1.4365 1.4251 1.1061 1.1069 1.4146 1.41 1.0943 1.4121 1.0934 1.4109 1.0949 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 10 4 4 8 3 3 3 12 12 13 6 6 6 7 7 22 5 5 5 9 9 24 5 5 11 3 3 3 10 10 26 6 6 6 11 11 29 2 2 2 8 8 16 7 7 9 4 4 4 33 33 34 4 4 4 36 36 37 4 4 4 39 39 40 7 7 17 1 1 1 10 10 42 1 1 15 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 46 8 28 28 12 13 14 13 14 14 7 22 23 22 23 23 9 24 25 24 25 25 11 15 15 10 26 27 26 27 27 11 29 30 29 30 30 8 16 31 16 31 31 9 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 18 18 10 42 43 42 43 43 15 19 19 20 44 44 21 45 45 21 47 47 20 48 48 118.9704 107.1262 118.8706 110.1586 111.0825 106.2829 112.4594 109.3364 109.5321 109.1817 109.9458 104.0974 111.9657 111.2133 112.6208 110.2089 106.813 105.0112 112.6527 109.4122 112.8369 109.2585 107.613 109.577 120.8986 129.44 110.2356 114.2389 109.0874 107.3836 108.5096 107.2064 103.1721 111.572 112.6726 110.338 112.8739 106.3238 111.0261 110.7936 105.1219 112.1762 109.0779 108.3523 112.6471 124.5124 122.6877 111.0382 110.7323 110.3251 107.7342 108.2907 108.6267 110.7583 111.0581 110.9904 108.1021 108.0546 107.7475 112.1209 110.1469 110.2593 107.9772 107.5345 108.6916 124.4765 119.1104 116.4076 105.0401 110.67 109.1644 109.5988 111.0404 111.1619 116.9043 121.8088 121.2862 122.6994 118.4175 118.8815 120.3592 120.2364 119.4034 119.4796 120.0777 120.4427 119.7654 119.6122 120.6224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 17 17 17 16 16 46 46 46 8 8 8 28 28 28 4 4 4 28 28 28 3 3 3 13 13 13 14 14 14 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 7 7 7 22 22 22 23 23 23 6 6 22 22 23 23 5 5 5 24 24 24 25 25 25 5 5 15 15 5 5 11 11 3 3 3 26 26 26 27 27 27 6 6 29 29 30 30 2 2 2 8 8 8 31 31 31 7 7 18 18 7 7 17 17 1 1 15 15 15 15 44 44 17 17 45 45 18 18 47 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 16 17 17 10 10 10 4 4 4 4 4 4 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 42 43 15 19 8 16 31 12 13 14 12 13 14 10 26 27 10 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 9 24 25 9 24 25 9 24 25 11 15 11 15 11 15 11 29 30 11 29 30 11 29 30 9 32 9 32 17 18 17 18 2 16 31 2 16 31 2 16 31 7 32 7 32 7 32 1 42 43 1 42 43 1 42 43 1 19 1 19 20 44 20 44 21 45 21 45 21 47 21 47 20 48 20 48 19 48 19 -173.2476 68.5493 -54.1068 170.9234 -8.7652 82.438 -42.9085 -159.7481 173.736 53.892 -68.5371 43.9459 -75.8981 161.6728 152.3091 -86.6816 33.2578 -78.3214 42.6879 162.6274 -62.3752 177.9855 57.6943 59.3547 -60.2847 179.4241 179.7954 60.1561 -60.1352 59.9563 -60.1761 -180.0159 -57.9849 -178.1172 62.043 -177.9592 61.9084 -57.9314 64.0842 -56.1812 -176.134 -180.0235 59.7111 -60.2417 -59.8366 179.898 59.9452 22.428 145.6117 -94.7377 144.3595 -92.4568 27.1939 -96.227 26.9567 146.6073 -14.3699 168.6686 -135.8668 47.1717 104.9703 -71.9912 -22.2048 96.2433 -144.2379 -145.2702 -26.822 92.6968 95.0656 -146.4862 -26.9674 -0.0193 -175.6186 176.6043 1.005 -168.7936 10.3223 14.9142 -165.9699 169.4072 -66.0247 54.0243 44.3848 168.9529 -70.998 -71.19 53.3781 173.4272 14.3213 -169.9871 -104.9838 70.7078 136.2189 -48.0895 54.478 173.4025 -63.3986 -70.2187 48.7058 171.9047 169.3109 -71.7646 51.4343 -0.2075 179.4827 -179.345 0.3452 -179.7531 0.7061 -0.5669 179.8923 179.7683 -0.5911 0.0933 179.734 0.3419 -179.6666 179.8807 -0.1278 -0.3377 179.7249 -179.9813 0.0812 0.1264 -179.9368 -179.865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:12,13,14,9,6,20,21,11,5,18,19,8,16,7,10,15,17,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,16.3,17.3/rA:48OONCCCC3CCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3;s6;s2s8;s7s9;s4;s4;s4;s7;s1s10;s1s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780631 0.000000 3.524319 3.699530 0.000000 4.599508 4.798982 1.466695 0.000000 4.256935 6.116854 5.439343 5.344190 0.000000 4.975089 6.297403 6.171941 5.993557 1.527905 0.000000 2.862768 4.924681 4.815546 5.122956 1.502603 2.374014 0.000000 2.950035 2.399326 1.453099 2.400172 5.243074 5.690081 4.436204 0.000000 4.216997 5.044930 5.627514 5.665853 2.434729 1.523959 2.356867 4.829638 0.000000 2.401156 1.430538 2.475005 3.776622 5.890987 6.376950 4.757308 1.530464 5.370172 0.000000 2.837565 4.205861 4.930165 5.302714 2.338200 2.355772 1.342308 4.166771 1.492770 4.407456 0.000000 5.554504 6.103369 2.435509 1.532310 6.070336 6.936900 5.991309 3.740552 6.857642 4.909648 6.435919 0.000000 5.604372 5.047852 2.448316 1.533139 6.399462 6.759261 6.215501 2.858532 6.259929 4.261682 6.128238 2.512610 0.000000 4.385462 5.007948 2.435215 1.532361 3.996237 4.573108 4.054954 2.838500 4.440151 4.243118 4.291124 2.511449 2.512750 0.000000 2.403095 5.034644 4.712146 5.280253 2.610350 3.787673 1.473672 4.578119 3.789758 4.612063 2.520503 5.916999 6.564793 4.517641 0.000000 1.424253 2.401892 2.993907 4.352186 5.476876 6.221678 4.185579 2.554557 5.405356 1.527046 4.140735 5.220110 5.244403 4.623687 3.619746 0.000000 1.369230 4.147742 4.120969 5.038325 3.820733 4.858050 2.497393 3.944187 4.494504 3.611046 3.061602 5.711680 6.280697 4.662300 1.391826 2.378240 0.000000 3.670123 6.385443 5.712891 6.167425 3.037352 4.386414 2.471246 5.809629 4.780524 5.867589 3.693995 6.529476 7.559919 5.373994 1.394900 4.745391 2.411030 0.000000 2.374524 4.938893 4.705318 5.744061 4.980725 6.143605 3.773378 4.782761 5.873288 4.229660 4.434026 6.150503 7.054958 5.612486 2.415760 2.753128 1.392152 2.789562 0.000000 4.153251 6.928924 6.149874 6.758069 4.407933 5.778303 3.756262 6.411397 6.096546 6.270306 4.893618 6.917642 8.216937 6.217800 2.416084 4.946238 2.784222 1.394963 2.415886 0.000000 3.651496 6.310199 5.707140 6.568788 5.217359 6.529952 4.263222 5.972152 6.556574 5.571951 5.191800 6.741660 7.989165 6.322204 2.789714 4.122525 2.411276 2.415971 1.394848 1.394825 0.000000 4.956885 7.056289 6.304239 6.207561 1.093072 2.151674 2.189648 6.219719 3.314126 6.791739 3.183720 6.760093 7.346129 4.879775 2.902992 6.207419 4.263926 2.816228 5.241755 4.148396 5.194391 0.000000 4.449244 6.182483 4.870381 4.552888 1.094876 2.176580 2.147780 4.893915 2.993498 5.766968 2.968680 5.159790 5.634400 3.150279 3.012830 5.475584 4.065408 3.426897 5.162972 4.676306 5.415154 1.776976 0.000000 5.778081 6.879232 6.426282 6.000304 2.189733 1.094715 3.289191 6.024013 2.186535 6.915359 3.270399 6.897244 6.629530 4.504039 4.669020 6.921724 5.717308 5.215341 6.997638 6.594383 7.373549 2.737738 2.382346 0.000000 5.601473 7.029056 7.174817 7.063749 2.161900 1.098127 2.919742 6.654991 2.158022 7.206539 2.905764 7.976421 7.851256 5.652961 4.216348 6.935296 5.372524 4.616521 6.594791 5.994932 6.857753 2.306556 3.019546 1.765046 0.000000 3.908612 2.577562 2.128274 2.693769 5.981595 6.218647 5.276869 1.095288 5.251654 2.109825 4.825587 4.104028 2.513145 3.262330 5.583796 3.456911 4.991848 6.842877 5.848924 7.494249 7.060817 7.011559 5.603971 6.432719 7.204360 0.000000 2.637326 2.555784 2.132495 2.690261 4.282211 4.619415 3.525249 1.093949 3.740025 2.121504 3.161771 4.099980 3.266154 2.487497 3.933720 2.806930 3.569185 5.218037 4.657779 6.017951 5.783464 5.302238 4.017063 4.976160 5.581246 1.752685 0.000000 4.134108 3.978503 1.019834 2.053633 6.437912 7.185015 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4.576029 5.029333 1.500927 0.000000 4.430493 5.971993 7.658391 7.956669 0.000000 5.061514 5.952875 7.898519 8.197739 1.556797 0.000000 2.908081 4.677204 6.178729 6.560095 1.537130 2.439695 0.000000 2.997736 2.489879 1.479800 2.566593 6.639763 6.716870 5.203703 0.000000 4.354044 4.982766 6.634551 6.883053 2.472179 1.559081 2.406685 5.433298 0.000000 2.392980 1.469338 2.486511 3.839925 6.433242 6.646363 4.970050 1.550906 5.600464 0.000000 2.864803 3.998981 5.503928 5.867097 2.378781 2.411418 1.372038 4.378321 1.518335 4.396107 0.000000 5.737792 6.213388 2.439933 1.548330 9.328028 9.673076 7.906550 3.838904 8.399119 4.885536 7.326637 0.000000 5.470108 5.486551 2.543359 1.558428 8.312905 8.282177 7.046143 3.074791 6.830380 4.593068 6.113806 2.537616 0.000000 4.072111 5.335055 2.488871 1.549649 6.995631 7.416966 5.662992 3.142556 6.239797 4.216589 5.168099 2.524963 2.545148 0.000000 2.420922 4.794287 5.964215 6.411207 2.622037 3.845994 1.476789 5.228750 3.851635 4.785560 2.576388 7.576221 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1.412093 1.410884 0.000000 4.864920 6.369670 8.354652 8.771402 1.106350 2.221740 2.212461 7.324400 3.386703 6.908739 3.236840 10.102328 9.226178 7.828805 2.879796 6.260045 4.221947 2.877205 5.191879 4.172715 5.176230 0.000000 5.005200 6.814598 8.054688 8.166642 1.110325 2.215256 2.185117 7.170277 3.042701 7.113074 3.019790 9.489467 8.516332 7.049218 3.008714 6.483744 4.397887 3.038145 5.416020 4.382218 5.412710 1.779736 0.000000 6.070327 6.985242 8.753129 8.922913 2.228544 1.104022 3.364557 7.607107 2.232862 7.656563 3.337496 10.401512 8.899233 8.082270 4.728234 7.483999 5.942212 5.176035 7.198647 6.578327 7.472852 2.814333 2.431414 0.000000 5.342443 5.865939 8.297038 8.763211 2.188575 1.105531 2.974940 7.016981 2.188591 6.760979 2.949395 10.245573 8.860513 8.109392 4.274138 6.644504 5.322843 4.897775 6.587606 6.249743 6.986131 2.388165 3.061217 1.783169 0.000000 3.869083 2.595488 2.185752 3.111672 7.119349 6.959921 5.783067 1.112011 5.583439 2.161573 4.772384 4.349221 3.109384 3.929527 6.022840 3.487537 5.249494 7.411217 6.113945 8.054801 7.485660 7.828588 7.707525 7.810651 7.183919 0.000000 2.603095 2.819441 2.115964 2.665457 5.753336 5.834899 4.356934 1.104065 4.526230 2.170589 3.480318 4.136047 3.057648 2.727882 4.519085 2.736941 3.841704 5.867470 4.796895 6.540509 6.084064 6.525364 6.205812 6.673408 6.253401 1.783785 0.000000 4.579478 4.103243 1.030214 2.092815 8.574833 8.759524 7.091288 2.085166 7.473969 2.858693 6.384148 2.513736 2.887869 3.372050 6.867984 3.634672 5.749887 8.080264 6.112128 8.351478 7.461819 9.238725 9.022089 9.632759 9.088749 2.416831 2.969407 0.000000 4.914407 5.671472 6.752383 6.760495 3.047660 2.222564 3.048017 5.677003 1.111304 6.114474 2.170997 8.267137 6.555191 6.042000 4.417964 6.197475 5.219184 5.353403 6.582195 6.689244 7.217972 4.081886 3.251879 2.442967 3.065212 5.806861 4.679915 7.623528 0.000000 4.741411 4.725990 6.716796 7.075318 3.391603 2.232911 3.262278 5.395215 1.106754 5.552554 2.199232 8.616731 6.878419 6.661391 4.650266 5.874506 5.279123 5.748871 6.690876 7.069386 7.473296 4.150972 4.080911 2.829170 2.399240 5.334392 4.618351 7.454202 1.775187 0.000000 3.352319 2.056790 2.681873 4.173522 7.482559 7.695529 6.024808 2.179492 6.663752 1.106104 5.486723 4.943493 4.967481 4.820879 5.745145 2.154911 4.579276 6.976548 4.990135 7.264220 6.387557 7.898379 8.183595 8.718421 7.744295 2.556383 3.079651 2.653317 7.190307 6.545991 0.000000 2.288726 3.228883 4.441636 4.860162 3.432100 3.458259 2.183946 3.296014 2.299015 3.455564 1.091164 6.335097 5.123075 4.316780 2.938420 3.467407 3.035056 4.311289 4.408797 5.373333 5.411282 4.243143 4.007529 4.353535 3.914006 3.711604 2.396486 5.307886 2.741579 2.659459 4.555372 0.000000 6.357322 6.388689 2.713967 2.203751 10.092558 10.341021 8.651788 4.089259 9.010003 5.105648 7.981881 1.107941 2.786543 3.502378 8.371845 5.565896 7.311373 9.445528 7.505430 9.604806 8.699826 10.855838 10.331745 11.094825 10.842988 4.379338 4.606419 2.352628 8.915984 9.108292 4.961811 6.940407 0.000000 6.490553 7.153469 3.418670 2.197231 9.764015 10.112019 8.412824 4.719670 8.836546 5.864879 7.842507 1.104439 2.788081 2.774781 8.117474 6.017512 7.218216 9.053432 7.396063 9.202627 8.423089 10.591920 9.812098 10.756226 10.771377 5.191958 4.842330 3.572602 8.575624 9.113269 6.005493 6.904717 1.786832 0.000000 5.549650 6.276132 2.662580 2.192162 9.343767 9.848123 7.884955 4.106567 8.683924 4.850959 7.476955 1.104596 3.505728 2.768493 7.353513 4.796794 6.236713 8.256953 6.193814 8.233436 7.264452 10.033731 9.504545 10.626688 10.400074 4.803413 4.439736 2.756833 8.639480 8.974059 4.839641 6.523309 1.793274 1.794221 0.000000 6.125094 5.691677 2.815791 2.208227 9.160889 9.047791 7.873745 3.385865 7.560893 4.837318 6.882244 2.773439 1.106765 3.514724 8.042198 5.729579 7.282036 9.293295 7.934792 9.819686 9.199272 10.046418 9.442837 9.692549 9.541029 3.149310 3.667377 2.760704 7.344619 7.475802 5.000222 5.852154 2.562380 3.119629 3.791306 0.000000 5.070087 4.969775 2.821554 2.211131 7.529678 7.360827 6.340019 2.784199 5.867577 4.326946 5.289101 3.510070 1.105557 2.818295 6.692160 5.093526 6.168929 7.955396 7.039084 8.653022 8.242365 8.470214 7.774370 7.952271 7.922244 2.664613 2.527443 3.319193 5.579587 5.853698 4.873177 4.329272 3.799090 3.814281 4.368013 1.790964 0.000000 6.237771 6.512048 3.499448 2.210656 8.754741 8.737305 7.571100 4.105576 7.304526 5.615142 6.676921 2.809823 1.106067 2.785252 7.745570 6.153781 7.164030 8.865142 7.815198 9.404127 8.921765 9.719198 8.829098 9.253494 9.411892 4.183780 3.930075 3.862019 6.876983 7.432014 6.027398 5.768738 3.165691 2.605976 3.824275 1.790838 1.786372 0.000000 3.481239 4.833236 2.802039 2.216305 5.990339 6.338637 4.701467 2.897006 5.146401 3.950186 4.126195 3.507605 2.814925 1.104985 4.667130 3.848037 4.146199 5.734553 4.864478 6.279347 5.896443 6.869790 6.064540 6.990269 7.050162 3.646336 2.132550 3.791913 4.939329 5.596232 4.758701 3.313251 4.380585 3.799037 3.792098 3.842994 2.637389 3.140173 0.000000 3.786612 5.403493 2.708625 2.190900 6.995075 7.624225 5.611516 3.460613 6.599628 4.173355 5.359619 2.762545 3.509792 1.104399 5.098786 3.687930 4.221817 5.954367 4.405052 6.093491 5.388562 7.719522 7.046087 8.349779 8.285992 4.425877 3.158206 3.563937 6.522620 7.101888 4.716326 4.570577 3.786077 3.118562 2.545859 4.366745 3.828924 3.803437 1.787172 0.000000 5.055725 6.392713 3.451521 2.192987 7.531701 7.945757 6.316891 4.161876 6.782422 5.311281 5.842894 2.769006 2.787648 1.105268 6.136876 5.170488 5.560124 7.005583 5.971472 7.341390 6.864338 8.417639 7.439989 8.497176 8.731678 4.836969 3.690931 4.226579 6.420237 7.260785 5.902539 5.084778 3.789805 2.559530 3.122472 3.796104 3.172371 2.570593 1.782840 1.795464 0.000000 2.139052 3.420979 2.639211 3.609077 6.491977 7.157551 4.964068 2.715414 6.311766 2.171041 4.857261 4.306140 4.915040 3.461518 4.218763 1.106099 2.857268 5.221476 2.904703 5.260039 4.264490 6.919224 6.937471 8.132597 7.468616 3.772042 2.919867 3.248296 6.712650 6.625586 2.564934 4.059124 4.851523 5.190622 3.850376 5.414206 4.951916 5.712629 3.488910 2.867063 4.505372 0.000000 2.120662 2.774665 3.992767 5.207931 6.219245 6.861287 4.790138 3.521407 6.244521 2.190026 4.830012 5.994868 6.321740 5.140292 4.039634 1.106927 2.733603 5.011450 2.805339 5.064853 4.119596 6.402617 6.888253 7.929984 6.912017 4.331396 3.791372 4.412113 6.916049 6.437808 2.452015 4.225401 6.386045 6.941277 5.570135 6.709797 6.160782 7.226318 4.931144 4.632253 6.208439 1.825582 0.000000 4.585266 6.872099 8.042005 8.326172 2.538894 4.094352 2.684476 7.361826 4.783170 6.951975 4.037294 9.434850 9.078871 7.156919 2.170916 5.887775 3.426284 1.094323 3.900056 2.162412 3.422323 2.303901 2.388617 4.625860 4.559618 8.134827 6.576809 8.975531 5.227474 5.734560 7.893643 4.756153 10.315694 9.846206 9.172437 9.995466 8.547232 9.477258 6.389811 6.784572 7.658340 6.238757 6.013056 0.000000 2.716792 4.829853 4.920228 5.654380 6.081102 7.157206 4.754224 4.867713 6.786635 4.053347 5.278271 6.232071 6.995997 5.033916 3.474093 2.524943 2.180470 3.899159 1.093392 3.429218 2.169229 6.206697 6.438477 8.117258 7.435021 5.905668 4.783040 5.548822 7.305057 7.325975 4.467021 4.907332 6.915585 6.955195 5.570763 7.627219 6.965988 7.653394 4.936461 4.175215 5.892391 2.321214 2.332531 4.993413 0.000000 2.231833 0.994578 4.172730 5.255857 4.983157 4.989469 3.721879 2.830754 4.098459 2.002204 3.079498 6.549163 5.706848 5.285212 3.955609 2.506669 3.407443 5.311285 4.477478 6.062812 5.713127 5.384863 5.845820 6.037791 4.921969 3.075473 2.769897 4.693212 4.857227 3.933934 2.855457 2.438504 6.867882 7.411990 6.604144 6.075348 5.082733 6.652732 4.620759 5.344657 6.304976 3.520425 2.854860 5.980514 4.603025 0.000000 5.326140 7.832895 8.542938 8.873490 4.965782 6.510541 4.677731 8.193681 7.018951 7.595143 5.967156 9.661159 9.950914 7.694712 3.471858 6.204343 3.922397 2.175838 3.437890 1.094922 2.180570 4.632636 4.832309 7.107613 6.884333 9.144486 7.609857 9.396345 7.463872 7.919978 8.331579 6.382069 10.565483 10.082031 9.129099 10.841165 9.664487 10.348653 7.233582 6.994859 8.191088 6.289457 6.084977 2.487290 4.337738 7.125403 0.000000 4.632473 7.019524 7.246062 7.734686 6.330862 7.732732 5.445167 7.190425 7.808154 6.446249 6.437053 8.242445 9.058759 6.788993 3.969730 4.917813 3.441233 3.435037 2.173176 2.182915 1.095442 6.184090 6.434392 8.543559 8.051297 8.233263 6.898555 7.944391 8.297490 8.556939 6.928322 6.438437 9.054300 8.777860 7.514331 9.818445 8.998371 9.552945 6.631060 5.868445 7.413133 4.753126 4.636618 4.333002 2.490187 6.587876 2.523650 0.000000 0.3798550 0.1777339 0.1523400 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= 255 255 255 255 256 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14346 LenP2D= 44364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.85D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.551678991186 -905.687226552778 -0.135547561592 -906.012444875974 -0.325218323197 -906.022405552698 -0.009960676723 -906.029880628879 -0.007475076181 -906.030841105722 -0.000960476843 -906.030877283060 -0.000036177338 -906.030887808715 -0.000010525655 -906.030895937983 -0.000008129269 -906.030899973727 -0.000004035743 -906.030899008542 0.000000965184 -906.030900242110 -0.000001233568 -906.030900256229 -0.000000014119 -906.030900257097 -0.000000000868 -906.030900257244 -0.000000000147 -906.030900257276 -0.000000000032 -906.030900257 16 9.029225921764e+02 -5.686657373519e+03 2.089703311557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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. -7.63121895e-01 7.78529300e-01 -1.85672505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006275994 -0.025966948 0.008134797 -0.008404209 -0.025485421 0.015224799 0.017623215 0.005250954 0.001731080 -0.001483671 -0.005240595 -0.006232398 0.005820758 -0.005402671 -0.004944544 0.000122524 -0.017910660 -0.005785418 0.006685779 0.018436101 -0.010569386 0.007078053 0.007934548 0.025696187 0.001520555 -0.003166237 0.006925259 0.007480567 0.001481991 -0.011151823 -0.004897463 0.000238292 0.021160681 0.001483292 0.000318392 -0.003604125 -0.013714571 -0.012823568 -0.008173300 0.002495621 -0.009641850 -0.010579374 -0.003393367 -0.039258760 0.007519649 -0.017780123 0.013984476 0.001590738 0.000817973 0.022650693 -0.000202075 0.008971511 0.007685013 -0.010023848 0.008551408 0.016848623 -0.006739313 0.009790861 0.001223113 -0.009939440 0.003635000 0.008609578 -0.003319412 0.004664945 0.002683063 -0.008015926 -0.004713942 0.001818471 -0.008343273 -0.002211269 -0.006147574 -0.003059604 0.004470391 -0.001580420 0.001255965 -0.009007479 -0.004438036 0.007405392 0.005169124 -0.000730998 -0.004434066 -0.006597471 0.009425093 -0.002182713 -0.009675695 -0.003114289 0.003058836 -0.002207041 -0.004416121 0.008371944 -0.006287263 0.013287282 -0.006657107 -0.002479751 0.007895155 0.003834687 -0.004908772 0.005780451 0.000500178 -0.002880175 -0.004541251 -0.002647124 0.005446314 0.002007086 0.000285064 -0.003412110 0.006087026 0.001310586 0.001950734 -0.001180200 0.005297235 -0.003772514 -0.004077327 -0.004306054 0.000147503 -0.000726568 0.005869583 0.004466855 0.004300646 0.000882055 -0.003167119 -0.003317875 -0.005131277 0.001661612 0.000570088 -0.007234246 0.000444309 0.010736706 0.005845507 -0.000855069 -0.007438002 0.000280871 -0.004931225 0.002164133 0.003900469 0.006219662 0.008204811 0.013350416 0.004766567 0.000744913 -0.004627302 0.001571162 0.006238673 -0.001528833 0.039258760 0.008741101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.069837992699 -906.069845949552 -0.000007956853 -906.069845912882 0.000000036670 -906.069845976947 -0.000000064064 -906.069845977713 -0.000000000766 -906.069845978727 -0.000000001014 -906.069845978750 -0.000000000024 -906.069845979 7 9.013482509962e+02 -5.533251381946e+03 2.013616659326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795123 -18.748318 -13.978056 -9.965090 -9.950047 -9.949646 -9.938995 -9.915131 -9.914008 -9.905760 -9.904004 -9.903433 -9.901755 -9.898690 -9.891855 -9.891357 -9.889800 -9.888663 -9.883333 -9.880290 -9.877215 -0.970893 -0.916975 -0.822080 -0.779518 -0.756550 -0.717746 -0.695077 -0.684792 -0.658115 -0.633079 -0.626034 -0.620320 -0.613974 -0.605337 -0.556481 -0.547505 -0.523845 -0.505033 -0.496235 -0.488179 -0.465340 -0.444875 -0.441034 -0.429736 -0.420782 -0.416365 -0.413428 -0.408876 -0.401934 -0.390582 -0.385211 -0.376511 -0.371142 -0.358561 -0.349675 -0.346493 -0.341121 -0.332133 -0.331015 -0.323059 -0.319240 -0.316004 -0.315283 -0.310996 -0.309526 -0.299276 -0.294865 -0.291894 -0.289613 -0.282546 -0.277511 -0.273643 -0.267202 -0.241780 -0.214461 -0.205333 -0.179979 -0.168577 -0.055660 -0.026228 0.017210 0.032691 0.057230 0.075386 0.084895 0.090494 0.098813 0.099196 0.103793 0.110083 0.114249 0.116978 0.119016 0.120759 0.123666 0.132412 0.134257 0.135107 0.139791 0.146493 0.150181 0.154105 0.161246 0.163796 0.165733 0.170431 0.176466 0.178966 0.179566 0.188745 0.191163 0.196464 0.199458 0.202550 0.209123 0.215091 0.216496 0.221318 0.227049 0.233374 0.238495 0.239253 0.247573 0.253459 0.258369 0.263077 0.271246 0.276050 0.282066 0.285492 0.288711 0.293678 0.298777 0.302677 0.306653 0.310635 0.316182 0.323558 0.326180 0.339255 0.343866 0.352614 0.358405 0.360232 0.366505 0.369429 0.373365 0.378764 0.382479 0.385518 0.393396 0.403262 0.404192 0.407763 0.415725 0.419410 0.425065 0.432797 0.435317 0.441171 0.451570 0.456939 0.468585 0.474021 0.481604 0.484778 0.496210 0.501226 0.504494 0.513096 0.524779 0.533299 0.544538 0.559186 0.578853 0.585254 0.599720 0.601217 0.624418 0.638300 0.643708 0.655808 0.677133 0.695695 0.708635 0.732754 0.753321 0.772786 0.803563 0.811176 0.832657 0.853899 0.871449 0.903603 0.915587 0.922011 0.930788 0.947509 0.952007 0.962148 0.968076 0.973956 0.981938 0.984169 0.990256 0.998547 1.005658 1.028438 1.034031 1.051766 1.054004 1.066648 1.074982 1.094283 1.105789 1.114331 1.121578 1.126723 1.138185 1.147243 1.163762 1.172162 1.180919 1.186167 1.205145 1.213705 1.228945 1.246136 1.263789 1.280637 1.298617 1.305082 1.321004 1.353281 1.361439 1.382471 1.448358 1.485082 1.501886 1.544051 1.738700 1.833180 22.302763 22.484143 22.510968 22.522323 22.564164 22.584882 22.606576 22.620281 22.636172 22.641501 22.646920 22.654689 22.657547 22.669772 22.692246 22.714667 22.769329 22.790928 31.529589 41.531825 41.575610 29.115994 29.118426 22.048960 15.955680 15.957793 15.958516 15.962744 15.953856 15.957615 15.955697 15.954142 15.954963 15.954268 15.955395 15.957083 15.957828 15.958292 15.954692 15.956120 15.956424 15.956191 2.495333 2.538977 1.704293 1.515073 1.424548 1.522174 1.585249 1.621985 1.721593 1.452324 1.548308 1.390362 1.336747 1.557311 1.475601 1.577569 1.505386 1.442332 1.373702 1.337947 1.421450 1.287476 1.293570 1.217433 1.253352 1.175391 0.983788 1.245188 1.420521 1.036804 1.305272 1.328664 1.089557 1.260319 1.053910 1.254091 1.138062 1.170598 1.142926 1.352276 1.235506 1.331371 1.410917 1.367129 1.435853 1.249551 1.261203 1.330577 1.249431 1.315160 1.538187 1.959578 1.954435 1.163540 2.249631 1.444226 1.376473 1.743214 1.404286 1.557956 1.477480 1.939310 1.223745 1.246136 1.392897 1.341447 1.206258 1.268457 1.182225 1.298523 1.174289 1.194361 1.405330 1.294273 1.417030 1.312256 1.324190 1.165686 1.337737 1.284995 1.224483 1.425687 0.915786 1.155975 1.273513 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13229 0.85940 0.93643 0.91679 1.06126 1.13947 1.23802 0.26601 0.34528 0.43466 1.13235 0.85946 0.94518 0.91499 1.15271 1.19014 1.09398 0.36339 0.40245 0.39886 1.15936 0.83100 0.82669 0.79230 1.06015 1.03996 0.94128 0.27086 0.29929 0.12605 1.17448 0.81409 0.73844 0.44607 0.86324 0.84853 0.80143 0.04754 -0.00264 0.00533 1.17428 0.81417 0.72205 0.66856 0.90227 0.86464 0.89899 0.18525 0.14110 0.18043 1.17432 0.81423 0.72366 0.63448 0.84618 0.90070 0.90075 0.08352 0.19837 0.18571 1.17443 0.81387 0.75520 0.40308 0.90425 0.86973 0.79897 -0.10677 -0.07953 0.16146 1.17432 0.81419 0.73027 0.64680 0.88131 0.88176 0.87304 0.15799 0.14324 0.12063 1.17430 0.81423 0.72510 0.64143 0.87087 0.87797 0.91471 0.10091 0.11826 0.23013 1.17447 0.81391 0.74221 0.57396 0.87432 0.88624 0.77675 0.05959 0.15800 0.07512 1.17445 0.81396 0.75000 0.58642 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0.51691 0.27072 0.51442 0.23343 0.51113 0.28662 0.51045 0.27796 0.50944 0.26015 0.51085 0.28350 0.51244 0.26301 0.51016 0.27947 0.51245 0.27175 0.50975 0.26853 0.51040 0.28509 0.50781 0.25616 0.51312 0.25282 0.51916 0.23446 0.51704 0.23327 0.47907 0.15999 0.51623 0.25850 0.51613 0.25786 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 48 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.329624 -0.453503 -0.346945 0.263481 -0.551747 -0.461923 0.305306 -0.423545 -0.467894 -0.134568 -0.372144 -0.726007 -0.690317 -0.678620 0.171699 -0.314554 0.262244 -0.357252 -0.356725 -0.274037 -0.246523 0.226155 0.217469 0.215040 0.223241 0.234676 0.216471 0.244871 0.216335 0.219176 0.212370 0.252154 0.202257 0.211589 0.230406 0.205650 0.224545 0.210374 0.215796 0.221719 0.204513 0.236030 0.234062 0.246383 0.249685 0.360940 0.225276 0.226016 0.00000 -3.48937046e-01 4.40641032e-02 -7.56175742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8869 0.1120 -1.9220 2.1197 -115.6835 -118.2545 -137.9358 -4.1009 1.0017 -3.3821 8.2745 5.7034 -13.9779 -4.1009 1.0017 -3.3821 18.4667 48.0942 -9.1953 22.0749 16.6371 -11.9559 22.7636 4.5776 9.2320 -13.2108 -6158.1492 -2546.6962 -1774.3289 412.3300 -334.9210 504.8367 334.0881 -141.5174 308.2794 -1485.1598 -1314.9828 -696.8185 116.2673 -117.6641 199.2763 0 -906.069846 9.634E-9 1.189E-5 6.1518598,4.2403599,-10.3922197,-3.0489087,0.7447284,-2.5145177 C01 [X(C18H27N1O2)] -0.348937 0.0440641 -0.7561757 @ -0.000001039 -0.000004800 0.000029616 -0.000000105 0.000002706 -0.000037822 0.000013029 -0.000015958 0.000052241 0.000013213 -0.000010177 -0.000023418 -0.000000240 -0.000010848 -0.000001017 -0.000008116 0.000003319 0.000009026 0.000007109 0.000024655 0.000001017 -0.000022587 0.000028059 -0.000045122 0.000010047 -0.000002492 0.000000301 0.000021198 -0.000011360 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0.000004366 0.000000773 0.000000860 -0.000000532 -0.000001714 0.000001007 0.000000006 -0.000003719 0.000002557 -0.000002038 -0.000003654 -0.000001753 -0.000000987 -0.000000449 -0.000003841 -0.000002204 0.000001171 -0.000000435 -0.000003951 0.000002414 -0.000000074 -0.000005110 0.000003273 0.000002397 -0.000005199 -0.000005708 -0.000023644 0.000013350 0.000009445 0.000001798 -0.000002492 0.000004039 -0.000000182 -0.000001084 -0.000000622 262.19809999999984 AuxInfo=1/0/N:12,13,14,9,6,20,21,11,5,18,19,8,16,7,10,15,17,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,16.3,17.3/rA:48OONCCCC3CCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3;s6;s2s8;s7s9;s4;s4;s4;s7;s1s10;s1s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000154211 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:12,13,14,9,6,20,21,11,5,18,19,8,16,7,10,15,17,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,16.3,17.3/rA:48OONCCCC3CCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3;s6;s2s8;s7s9;s4;s4;s4;s7;s1s10;s1s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11175.inp" -scrdir="/scratch/" chk=000154211-Freq.chk nprocshared=8 mem=21GB #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 000154211 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000193 0.000067 0.092344 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.057367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1712.2166136084 264 612 264 79 79 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 48 48 48 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 0 262.19809999999984 AuxInfo=1/0/N:12,13,14,9,6,20,21,11,5,18,19,8,16,7,10,15,17,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,16.3,17.3/rA:48OONCCCC3CCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3;s6;s2s8;s7s9;s4;s4;s4;s7;s1s10;s1s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757244 0.000000 3.775153 3.776276 0.000000 4.576030 5.029334 1.500928 0.000000 4.430493 5.971994 7.658391 7.956668 0.000000 5.061513 5.952875 7.898519 8.197738 1.556797 0.000000 2.908081 4.677205 6.178730 6.560095 1.537130 2.439695 0.000000 2.997736 2.489879 1.479800 2.566593 6.639763 6.716870 5.203704 0.000000 4.354044 4.982766 6.634552 6.883053 2.472179 1.559081 2.406685 5.433298 0.000000 2.392981 1.469338 2.486511 3.839926 6.433243 6.646363 4.970050 1.550906 5.600464 0.000000 2.864803 3.998982 5.503929 5.867097 2.378781 2.411418 1.372039 4.378321 1.518335 4.396107 0.000000 5.737792 6.213388 2.439933 1.548330 9.328028 9.673075 7.906550 3.838904 8.399119 4.885536 7.326637 0.000000 5.470108 5.486552 2.543359 1.558428 8.312905 8.282177 7.046143 3.074792 6.830379 4.593069 6.113806 2.537616 0.000000 4.072111 5.335056 2.488871 1.549648 6.995631 7.416966 5.662992 3.142556 6.239797 4.216589 5.168100 2.524963 2.545148 0.000000 2.420922 4.794287 5.964216 6.411206 2.622037 3.845994 1.476789 5.228750 3.851635 4.785560 2.576388 7.576221 7.204280 5.435384 0.000000 1.481602 2.472010 3.052920 4.187089 5.890399 6.456093 4.379651 2.559846 5.653170 1.533611 4.225509 5.106597 5.270004 4.089954 3.779376 0.000000 1.404214 4.036320 4.910470 5.527846 3.960846 4.984044 2.578011 4.332951 4.658825 3.724070 3.177343 6.567972 6.525066 4.714602 1.436495 2.486436 0.000000 3.703354 6.133459 7.173045 7.535729 2.969337 4.467985 2.501927 6.568541 4.856872 6.081619 3.805925 8.583662 8.408696 6.420242 1.425124 4.913796 2.432178 0.000000 2.463134 4.921672 5.361554 5.985883 5.098251 6.273343 3.863873 5.102996 6.053711 4.369164 4.583462 6.746422 7.206563 5.167484 2.485011 2.875347 1.414626 2.805781 0.000000 4.231379 6.758890 7.498224 7.885332 4.372902 5.871476 3.817712 7.108941 6.208749 6.507395 5.043561 8.728864 8.953859 6.766328 2.487976 5.134070 2.827518 1.409962 2.441875 0.000000 3.747631 6.239573 6.692017 7.184288 5.267386 6.649071 4.349753 6.474189 6.715381 5.773321 5.357292 7.874165 8.408458 6.201427 2.874331 4.284967 2.452430 2.436495 1.412093 1.410884 0.000000 4.864920 6.369670 8.354652 8.771401 1.106350 2.221741 2.212461 7.324400 3.386703 6.908739 3.236839 10.102329 9.226177 7.828805 2.879797 6.260044 4.221947 2.877205 5.191879 4.172715 5.176230 0.000000 5.005200 6.814598 8.054689 8.166642 1.110324 2.215257 2.185117 7.170278 3.042701 7.113074 3.019790 9.489468 8.516332 7.049218 3.008714 6.483743 4.397886 3.038144 5.416020 4.382218 5.412710 1.779736 0.000000 6.070327 6.985242 8.753130 8.922913 2.228543 1.104022 3.364558 7.607108 2.232863 7.656563 3.337496 10.401512 8.899233 8.082271 4.728234 7.483999 5.942212 5.176035 7.198647 6.578327 7.472852 2.814333 2.431414 0.000000 5.342443 5.865940 8.297038 8.763211 2.188575 1.105530 2.974940 7.016981 2.188591 6.760979 2.949395 10.245573 8.860513 8.109392 4.274138 6.644504 5.322843 4.897775 6.587606 6.249743 6.986131 2.388165 3.061217 1.783169 0.000000 3.869083 2.595489 2.185752 3.111671 7.119350 6.959921 5.783067 1.112011 5.583440 2.161574 4.772385 4.349220 3.109384 3.929526 6.022840 3.487536 5.249493 7.411218 6.113945 8.054801 7.485660 7.828588 7.707525 7.810651 7.183920 0.000000 2.603096 2.819441 2.115964 2.665457 5.753337 5.834899 4.356934 1.104066 4.526229 2.170589 3.480318 4.136047 3.057648 2.727882 4.519085 2.736941 3.841704 5.867470 4.796895 6.540509 6.084064 6.525364 6.205812 6.673408 6.253402 1.783785 0.000000 4.579479 4.103243 1.030213 2.092815 8.574833 8.759524 7.091289 2.085166 7.473969 2.858694 6.384148 2.513735 2.887869 3.372049 6.867984 3.634671 5.749887 8.080264 6.112128 8.351478 7.461819 9.238724 9.022089 9.632759 9.088749 2.416831 2.969407 0.000000 4.914407 5.671472 6.752384 6.760494 3.047659 2.222564 3.048017 5.677003 1.111303 6.114474 2.170997 8.267137 6.555191 6.042000 4.417963 6.197474 5.219183 5.353402 6.582195 6.689243 7.217972 4.081885 3.251879 2.442967 3.065211 5.806861 4.679915 7.623528 0.000000 4.741412 4.725990 6.716796 7.075318 3.391604 2.232911 3.262279 5.395215 1.106754 5.552554 2.199233 8.616731 6.878418 6.661392 4.650266 5.874506 5.279123 5.748871 6.690876 7.069387 7.473297 4.150972 4.080912 2.829171 2.399241 5.334393 4.618351 7.454202 1.775187 0.000000 3.352319 2.056789 2.681873 4.173522 7.482559 7.695528 6.024808 2.179492 6.663752 1.106104 5.486722 4.943493 4.967482 4.820879 5.745145 2.154911 4.579275 6.976548 4.990135 7.264220 6.387557 7.898378 8.183595 8.718421 7.744295 2.556383 3.079651 2.653318 7.190306 6.545990 0.000000 2.288726 3.228883 4.441636 4.860162 3.432100 3.458259 2.183946 3.296014 2.299015 3.455565 1.091164 6.335097 5.123075 4.316781 2.938420 3.467407 3.035056 4.311289 4.408797 5.373333 5.411282 4.243143 4.007529 4.353536 3.914006 3.711605 2.396487 5.307886 2.741579 2.659459 4.555372 0.000000 6.357323 6.388689 2.713967 2.203752 10.092559 10.341021 8.651788 4.089259 9.010004 5.105649 7.981881 1.107941 2.786543 3.502378 8.371845 5.565896 7.311373 9.445529 7.505431 9.604807 8.699827 10.855838 10.331746 11.094825 10.842989 4.379338 4.606419 2.352628 8.915984 9.108292 4.961812 6.940408 0.000000 6.490553 7.153469 3.418670 2.197230 9.764015 10.112019 8.412824 4.719670 8.836545 5.864879 7.842507 1.104439 2.788080 2.774781 8.117474 6.017511 7.218216 9.053431 7.396063 9.202627 8.423090 10.591919 9.812098 10.756226 10.771377 5.191957 4.842330 3.572602 8.575624 9.113269 6.005493 6.904717 1.786833 0.000000 5.549650 6.276131 2.662580 2.192162 9.343766 9.848122 7.884954 4.106567 8.683924 4.850959 7.476955 1.104596 3.505728 2.768492 7.353512 4.796793 6.236712 8.256952 6.193813 8.233436 7.264451 10.033730 9.504545 10.626688 10.400074 4.803412 4.439736 2.756832 8.639480 8.974059 4.839641 6.523309 1.793275 1.794222 0.000000 6.125094 5.691677 2.815791 2.208227 9.160890 9.047791 7.873746 3.385865 7.560893 4.837319 6.882244 2.773439 1.106766 3.514724 8.042197 5.729579 7.282036 9.293295 7.934792 9.819686 9.199272 10.046418 9.442837 9.692549 9.541029 3.149310 3.667377 2.760703 7.344619 7.475802 5.000222 5.852154 2.562380 3.119629 3.791306 0.000000 5.070087 4.969775 2.821554 2.211130 7.529678 7.360827 6.340019 2.784199 5.867577 4.326946 5.289100 3.510070 1.105557 2.818295 6.692160 5.093525 6.168928 7.955396 7.039084 8.653022 8.242365 8.470213 7.774370 7.952271 7.922244 2.664612 2.527442 3.319193 5.579587 5.853697 4.873176 4.329272 3.799090 3.814280 4.368013 1.790964 0.000000 6.237771 6.512048 3.499448 2.210655 8.754741 8.737304 7.571100 4.105576 7.304525 5.615142 6.676921 2.809822 1.106066 2.785252 7.745569 6.153780 7.164029 8.865141 7.815198 9.404127 8.921765 9.719198 8.829098 9.253494 9.411892 4.183779 3.930075 3.862019 6.876983 7.432013 6.027398 5.768737 3.165691 2.605975 3.824275 1.790838 1.786372 0.000000 3.481240 4.833236 2.802040 2.216304 5.990339 6.338638 4.701468 2.897006 5.146401 3.950186 4.126195 3.507605 2.814924 1.104985 4.667130 3.848037 4.146198 5.734553 4.864478 6.279348 5.896444 6.869790 6.064541 6.990270 7.050162 3.646335 2.132550 3.791913 4.939329 5.596232 4.758701 3.313252 4.380585 3.799036 3.792098 3.842994 2.637388 3.140172 0.000000 3.786613 5.403493 2.708626 2.190899 6.995075 7.624225 5.611516 3.460614 6.599628 4.173356 5.359619 2.762545 3.509791 1.104399 5.098786 3.687930 4.221817 5.954367 4.405052 6.093491 5.388563 7.719522 7.046087 8.349780 8.285992 4.425876 3.158206 3.563937 6.522620 7.101889 4.716326 4.570577 3.786078 3.118561 2.545859 4.366745 3.828924 3.803437 1.787172 0.000000 5.055726 6.392714 3.451522 2.192987 7.531701 7.945757 6.316892 4.161876 6.782422 5.311281 5.842895 2.769006 2.787648 1.105269 6.136876 5.170487 5.560124 7.005583 5.971472 7.341390 6.864338 8.417639 7.439990 8.497176 8.731678 4.836968 3.690931 4.226578 6.420237 7.260785 5.902540 5.084778 3.789805 2.559530 3.122472 3.796105 3.172371 2.570593 1.782840 1.795464 0.000000 2.139052 3.420979 2.639211 3.609076 6.491977 7.157551 4.964068 2.715414 6.311766 2.171041 4.857261 4.306140 4.915040 3.461517 4.218763 1.106099 2.857268 5.221476 2.904704 5.260040 4.264490 6.919224 6.937471 8.132597 7.468616 3.772041 2.919867 3.248296 6.712649 6.625585 2.564934 4.059124 4.851523 5.190621 3.850375 5.414205 4.951915 5.712628 3.488909 2.867063 4.505372 0.000000 2.120663 2.774665 3.992767 5.207931 6.219245 6.861287 4.790138 3.521406 6.244521 2.190026 4.830012 5.994868 6.321740 5.140292 4.039635 1.106928 2.733604 5.011450 2.805339 5.064853 4.119597 6.402617 6.888254 7.929985 6.912017 4.331396 3.791373 4.412113 6.916049 6.437808 2.452014 4.225402 6.386045 6.941277 5.570134 6.709796 6.160782 7.226317 4.931144 4.632253 6.208439 1.825582 0.000000 4.585266 6.872099 8.042006 8.326172 2.538894 4.094353 2.684475 7.361826 4.783170 6.951976 4.037294 9.434850 9.078871 7.156919 2.170916 5.887775 3.426284 1.094322 3.900056 2.162412 3.422323 2.303901 2.388617 4.625860 4.559618 8.134827 6.576810 8.975531 5.227473 5.734561 7.893643 4.756153 10.315694 9.846205 9.172436 9.995466 8.547232 9.477258 6.389811 6.784572 7.658340 6.238758 6.013057 0.000000 2.716793 4.829854 4.920228 5.654380 6.081103 7.157206 4.754224 4.867713 6.786635 4.053347 5.278271 6.232071 6.995997 5.033915 3.474093 2.524944 2.180471 3.899160 1.093392 3.429219 2.169229 6.206698 6.438477 8.117259 7.435021 5.905668 4.783041 5.548822 7.305057 7.325976 4.467021 4.907333 6.915585 6.955194 5.570762 7.627219 6.965988 7.653393 4.936461 4.175215 5.892391 2.321214 2.332532 4.993414 0.000000 2.231833 0.994579 4.172730 5.255857 4.983157 4.989468 3.721879 2.830754 4.098459 2.002204 3.079498 6.549163 5.706848 5.285213 3.955610 2.506669 3.407444 5.311285 4.477478 6.062813 5.713127 5.384862 5.845820 6.037791 4.921969 3.075473 2.769898 4.693213 4.857226 3.933933 2.855457 2.438504 6.867882 7.411990 6.604144 6.075348 5.082732 6.652732 4.620759 5.344658 6.304976 3.520425 2.854861 5.980515 4.603026 0.000000 5.326139 7.832896 8.542938 8.873490 4.965782 6.510541 4.677730 8.193681 7.018951 7.595143 5.967155 9.661160 9.950914 7.694712 3.471858 6.204344 3.922398 2.175838 3.437890 1.094922 2.180570 4.632636 4.832309 7.107613 6.884333 9.144486 7.609857 9.396345 7.463871 7.919978 8.331579 6.382069 10.565483 10.082031 9.129099 10.841165 9.664486 10.348652 7.233582 6.994860 8.191088 6.289457 6.084978 2.487289 4.337739 7.125404 0.000000 4.632472 7.019524 7.246062 7.734686 6.330862 7.732732 5.445166 7.190425 7.808154 6.446249 6.437052 8.242445 9.058759 6.788993 3.969729 4.917813 3.441233 3.435036 2.173176 2.182915 1.095441 6.184089 6.434391 8.543559 8.051296 8.233262 6.898555 7.944391 8.297489 8.556938 6.928322 6.438436 9.054300 8.777859 7.514330 9.818445 8.998370 9.552944 6.631060 5.868445 7.413133 4.753126 4.636618 4.333002 2.490187 6.587877 2.523650 0.000000 C18H27NO2 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 0 262.19809999999984 AuxInfo=1/0/N:12,13,14,9,6,20,21,11,5,18,19,8,16,7,10,15,17,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,16.3,17.3/rA:48OONCCCC3CCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3;s6;s2s8;s7s9;s4;s4;s4;s7;s1s10;s1s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s8;s8;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3798550 0.1777339 0.1523400 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= 16290 NPrTT= 81525 LenC2= 14346 LenP2D= 44364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.85D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 257 257 257 257 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.635394192132 -905.756196329608 -0.120802137476 -906.038992098999 -0.282795769392 -906.052200405622 -0.013208306623 -906.068088991040 -0.015888585418 -906.069722720158 -0.001633729119 -906.069767855263 -0.000045135105 -906.069779638147 -0.000011782884 -906.069824726101 -0.000045087954 -906.069824716368 0.000000009733 -906.069825140125 -0.000000423757 -906.069825331793 -0.000000191668 -906.069825357761 -0.000000025967 -906.069825359073 -0.000000001312 -906.069825359192 -0.000000000119 -906.069825359205 -0.000000000014 -906.069825359 16 9.013484609164e+02 -5.533251907328e+03 2.013617007444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354244. IVT= 231874 IEndB= 231874 NGot= 2818572288 MDV= 2206522725 LenX= 2206522725 LenY= 2206452588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136322. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.17D+02 1.69D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.08D+02 1.93D+00. 144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.35D-01 5.38D-02. 144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 9.83D-05 6.82D-04. 70 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.65D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.83D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 8.71D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.67D-15 Solved reduced A of dimension 652 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.748 9.031 250.836 -21.252 -3.389 158.880 375.084 37.259 475.722 -58.933 -12.946 265.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3814.400S Fri Sep 1 06:30:50 2017 -18.79510 -18.74832 -13.97807 -9.96508 -9.95004 -9.94964 -9.93900 -9.91513 -9.91400 -9.90576 -9.90400 -9.90343 -9.90175 -9.89869 -9.89186 -9.89135 -9.88979 -9.88865 -9.88333 -9.88029 -9.87721 -0.97088 -0.91697 -0.82208 -0.77952 -0.75655 -0.71774 -0.69507 -0.68479 -0.65811 -0.63308 -0.62603 -0.62032 -0.61398 -0.60533 -0.55648 -0.54750 -0.52384 -0.50503 -0.49623 -0.48817 -0.46534 -0.44487 -0.44103 -0.42973 -0.42078 -0.41636 -0.41342 -0.40887 -0.40193 -0.39058 -0.38521 -0.37651 -0.37114 -0.35855 -0.34967 -0.34649 -0.34112 -0.33213 -0.33101 -0.32306 -0.31924 -0.31600 -0.31528 -0.31100 -0.30952 -0.29928 -0.29486 -0.29189 -0.28962 -0.28255 -0.27750 -0.27363 -0.26720 -0.24178 -0.21446 -0.20533 -0.17998 -0.16859 -0.05566 -0.02623 0.01721 0.03271 0.05724 0.07539 0.08490 0.09050 0.09882 0.09921 0.10380 0.11009 0.11425 0.11698 0.11902 0.12077 0.12367 0.13242 0.13427 0.13511 0.13980 0.14651 0.15019 0.15412 0.16124 0.16379 0.16573 0.17043 0.17647 0.17897 0.17958 0.18876 0.19117 0.19647 0.19946 0.20256 0.20913 0.21510 0.21651 0.22133 0.22708 0.23339 0.23851 0.23926 0.24759 0.25347 0.25840 0.26309 0.27127 0.27609 0.28207 0.28550 0.28871 0.29369 0.29882 0.30269 0.30670 0.31068 0.31620 0.32358 0.32626 0.33929 0.34390 0.35262 0.35844 0.36028 0.36658 0.36948 0.37337 0.37880 0.38249 0.38552 0.39340 0.40332 0.40421 0.40780 0.41574 0.41942 0.42508 0.43281 0.43533 0.44117 0.45160 0.45694 0.46860 0.47401 0.48164 0.48479 0.49622 0.50123 0.50450 0.51317 0.52477 0.53333 0.54457 0.55922 0.57888 0.58533 0.59973 0.60121 0.62442 0.63831 0.64372 0.65585 0.67715 0.69570 0.70863 0.73275 0.75332 0.77280 0.80356 0.81117 0.83270 0.85389 0.87144 0.90362 0.91561 0.92203 0.93080 0.94752 0.95202 0.96216 0.96808 0.97397 0.98195 0.98418 0.99031 0.99855 1.00566 1.02846 1.03404 1.05176 1.05402 1.06666 1.07500 1.09428 1.10580 1.11433 1.12158 1.12673 1.13819 1.14724 1.16377 1.17216 1.18093 1.18623 1.20515 1.21374 1.22896 1.24615 1.26378 1.28065 1.29862 1.30509 1.32102 1.35329 1.36152 1.38248 1.44839 1.48510 1.50193 1.54403 1.73869 1.83325 22.30277 22.48415 22.51097 22.52233 22.56417 22.58489 22.60658 22.62029 22.63617 22.64151 22.64692 22.65469 22.65755 22.66978 22.69225 22.71467 22.76933 22.79093 31.52957 41.53182 41.57563 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 48 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.329717 -0.453481 -0.347179 0.263722 -0.551724 -0.461802 0.305062 -0.423171 -0.467726 -0.134590 -0.372106 -0.726028 -0.690564 -0.678544 0.171900 -0.314541 0.262543 -0.357329 -0.356755 -0.274103 -0.246507 0.226146 0.217465 0.215000 0.223182 0.234585 0.216378 0.244909 0.216270 0.219125 0.212338 0.252095 0.202257 0.211587 0.230420 0.205684 0.224571 0.210410 0.215756 0.221697 0.204480 0.236045 0.233972 0.246358 0.249698 0.360936 0.225286 0.225990 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 O O N C C C C C C C C C C C C C C C C C C -0.329717 -0.092545 -0.102270 0.263722 -0.108114 -0.023620 0.305062 0.027793 -0.032331 0.077748 -0.120010 -0.081765 -0.049899 -0.036612 0.171900 0.155475 0.262543 -0.110971 -0.107056 -0.048817 -0.020516 0.00000 -4.36068295e-01 2.77670617e-01 -6.54622174e-01 2.32748050e+02 9.03083941e+00 2.50835718e+02 -2.12516695e+01 -3.38852326e+00 1.58880445e+02 -9.9442 -5.0336 -0.0006 -0.0003 0.0002 4.0772 11.5852 17.2371 23.5184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7553 17.1645 23.4522 39.1176 63.9599 74.1401 95.9123 99.4746 131.8648 159.7400 165.8871 168.8654 190.0129 215.4032 231.8053 243.1576 252.2753 257.3016 284.9465 298.0688 312.7281 334.1034 343.1724 371.3500 404.9061 423.9666 438.5762 451.5914 468.2711 489.4720 494.3410 506.8457 549.9718 563.4604 616.9930 631.4738 651.2222 669.2796 733.5125 737.3085 753.7911 795.0029 813.1416 820.3898 843.6636 849.7082 856.5807 881.2636 897.7829 901.6292 914.8619 918.5767 923.0247 933.1792 939.4143 946.1737 965.7910 972.8176 982.9253 995.1500 1016.6924 1026.5195 1045.2192 1053.6573 1059.9421 1075.7403 1100.2297 1112.0998 1120.7359 1127.7191 1174.5644 1175.8111 1180.6283 1205.9777 1209.0860 1212.7154 1221.0524 1237.9119 1241.7639 1245.8711 1265.8997 1273.9443 1284.2093 1295.4690 1299.0584 1323.0167 1326.9293 1342.9685 1355.2908 1368.4006 1372.3739 1375.8038 1382.2917 1395.6719 1429.0620 1447.1916 1453.3760 1455.6450 1460.4874 1461.0046 1464.1969 1464.7157 1472.1143 1478.7756 1483.1620 1486.9250 1490.4974 1493.1406 1578.4360 1602.0771 1621.1740 2939.5764 2953.7714 2959.4327 2967.3871 2971.7830 2982.7237 2984.2698 3001.9316 3020.4674 3028.0953 3028.7723 3059.8010 3061.8263 3062.0128 3067.5253 3070.0038 3073.0981 3077.6808 3084.5994 3091.6566 3131.4583 3146.6534 3162.3775 3173.4175 3196.2682 3422.7259 3507.8176 3.9457 4.2327 2.7927 3.2976 3.9229 3.9088 3.4911 3.2647 4.1251 2.2397 1.3691 2.8527 2.5281 3.1530 2.0525 1.3261 2.1536 1.0723 3.5036 3.4505 3.8358 2.4563 4.6051 2.4485 2.3336 2.6655 2.2585 1.1494 2.6027 3.2575 2.9307 3.5662 4.2282 2.8824 3.6074 2.5654 1.8425 3.4352 3.3358 3.2724 1.2847 3.9193 2.1752 1.9733 2.6547 1.5455 1.9228 2.0987 1.5868 1.7925 2.7271 2.2915 1.6218 1.5192 1.2240 3.0626 2.2507 1.3476 2.9799 1.8210 1.4011 1.5134 1.6937 2.0657 2.0236 2.0561 3.5134 1.8683 1.8264 1.2007 1.2534 1.1249 1.4272 1.9632 1.4473 2.3924 1.6972 2.6788 1.3735 1.3762 1.7176 2.1712 1.6985 1.6383 1.5389 1.4837 1.5031 1.3292 1.4004 1.2139 1.3283 1.2942 5.6673 1.2086 2.1564 1.1331 1.0945 1.1434 1.0887 1.0575 1.0710 1.0746 1.0676 1.1262 1.0798 1.1158 1.9925 1.0912 6.4879 6.1991 7.0455 1.0689 1.0663 1.0642 1.0352 1.0365 1.0358 1.0555 1.0701 1.0929 1.0894 1.0849 1.1037 1.0978 1.0980 1.0988 1.0988 1.1043 1.0981 1.1003 1.0996 1.0850 1.0900 1.0939 1.0985 1.0940 1.0739 1.0653 0.0003 0.0007 0.0009 0.0030 0.0095 0.0127 0.0189 0.0190 0.0423 0.0337 0.0222 0.0479 0.0538 0.0862 0.0650 0.0462 0.0808 0.0418 0.1676 0.1806 0.2210 0.1615 0.3195 0.1989 0.2254 0.2823 0.2559 0.1381 0.3363 0.4598 0.4220 0.5398 0.7535 0.5392 0.8091 0.6027 0.4604 0.9066 1.0575 1.0481 0.4301 1.4595 0.8474 0.7825 1.1133 0.6574 0.8312 0.9603 0.7536 0.8586 1.3448 1.1392 0.8141 0.7794 0.6364 1.6154 1.2369 0.7514 1.6963 1.0625 0.8533 0.9396 1.0902 1.3512 1.3395 1.4019 2.5058 1.3614 1.3516 0.8997 1.0188 0.9163 1.1721 1.6823 1.2466 2.0730 1.4910 2.4186 1.2478 1.2586 1.6217 2.0761 1.6504 1.6199 1.5301 1.5301 1.5593 1.4125 1.5156 1.3393 1.4739 1.4434 6.3801 1.3871 2.5947 1.3982 1.3622 1.4274 1.3683 1.3299 1.3528 1.3583 1.3631 1.4511 1.3995 1.4535 2.6080 1.4334 9.5237 9.3745 10.9099 5.4420 5.4812 5.4916 5.3705 5.3934 5.4296 5.5382 5.6819 5.8746 5.8853 5.8639 6.0880 6.0634 6.0652 6.0919 6.1017 6.1445 6.1286 6.1683 6.1925 6.2689 6.3587 6.4457 6.5178 6.5850 7.4125 7.7235 0.1155 0.0950 0.1237 0.0339 0.3477 0.2048 1.1294 1.1298 1.1969 0.6314 3.6756 2.9739 2.0510 1.2825 3.0436 1.3486 1.7817 0.0696 0.2872 3.5635 1.6168 1.2143 0.9201 4.0370 1.5514 11.7969 5.4414 102.5476 2.3753 7.8839 5.5156 6.7803 7.8948 2.1345 4.7060 17.3766 33.2573 28.8232 2.9659 1.6925 102.2231 6.5224 4.8062 4.0480 17.5732 1.1626 0.8716 3.8930 2.5295 3.9029 8.3049 20.6691 6.3573 8.0397 0.0322 43.4517 2.9064 0.3321 6.7538 19.8387 2.1397 30.8870 1.8551 17.7213 0.0641 27.1996 37.0054 11.5520 47.5419 2.6861 44.6477 10.6849 1.4530 126.1544 36.4294 46.2051 36.1095 39.9654 0.8163 14.1939 13.9264 8.1646 2.8168 3.7820 9.3858 9.2861 3.3907 5.1984 4.3857 25.2115 22.4662 34.8175 4.2457 18.6273 43.5384 18.2734 5.0436 45.3264 4.0662 6.0446 7.4115 1.2108 7.5589 6.6039 13.2499 6.4732 41.7615 17.9855 17.9623 13.6559 6.0060 47.2475 50.3580 36.8012 31.7050 43.8596 10.2869 24.6070 27.8909 33.2578 53.1807 25.5912 14.4961 15.3679 12.7326 43.7744 47.2126 52.7219 67.3599 9.6482 68.3167 0.1919 17.2838 31.1120 14.1203 7.2919 1.8210 36.5700 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.09 -0.04 0.02 0.11 0.04 -0.01 0.00 0.14 0.01 -0.03 -0.08 0.00 -0.13 -0.04 0.00 -0.11 -0.06 -0.01 -0.02 0.00 0.00 0.07 -0.04 -0.01 0.03 -0.02 0.01 0.07 -0.03 -0.01 0.06 0.16 0.02 -0.11 0.14 0.01 -0.07 0.21 0.00 0.06 -0.06 -0.01 -0.02 -0.01 0.00 0.08 -0.04 -0.01 0.03 -0.09 0.00 -0.08 -0.04 -0.01 0.03 -0.10 0.00 -0.08 -0.07 -0.01 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