Gaussian 09 GINC-KIMIK2031 CBGUSER 000066399 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:14,16,13,10,12,11,9,19,18,22,17,7,6,15,5,21,20,8,4,1,3,2/CRV:8.3,9.3,11.3,14.3,16.3,17.3/rA:46OOOCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s2s18;s3s19s20;s2s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24248.inp" -scrdir="/scratch/" chk=000066399.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066399 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 16 16 16 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 15.9949146 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 0 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 (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 R50 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 22 22 8 42 20 22 21 22 5 8 9 14 6 10 23 7 13 24 11 15 25 12 26 11 27 28 12 29 30 31 32 33 34 16 35 36 37 38 39 17 18 17 40 41 19 20 43 21 44 21 45 46 1.4144 0.9723 1.3614 1.4421 1.3602 1.4421 1.5417 1.5407 1.5334 1.5502 1.5287 1.5262 1.1031 1.5586 1.5296 1.0976 1.5527 1.5278 1.1012 1.5413 1.0975 1.5408 1.098 1.0967 1.5396 1.0947 1.0955 1.0966 1.0961 1.0958 1.0958 1.5251 1.0956 1.0977 1.0962 1.0931 1.0945 1.4246 1.4085 1.5102 1.0977 1.0968 1.4083 1.381 1.0839 1.3765 1.0856 1.3706 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 8 20 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 27 5 5 5 12 12 29 7 7 7 9 9 31 8 8 8 10 10 33 6 6 6 16 16 35 4 4 4 37 37 38 7 7 17 13 13 13 17 17 40 15 15 16 15 15 20 17 17 21 2 2 18 3 3 19 2 2 2 3 3 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 22 22 22 42 22 22 8 9 14 9 14 14 6 10 23 10 23 23 7 13 24 13 24 24 11 15 25 15 25 25 4 12 26 12 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 18 18 17 40 41 40 41 41 16 19 19 20 43 43 21 44 44 18 21 21 19 20 20 3 45 46 45 46 46 107.4727 100.967 100.9438 99.303 108.1107 114.8017 114.8656 110.3257 109.281 112.1964 103.4622 108.5524 119.3287 106.823 105.9807 108.6902 112.5291 109.5146 108.9635 109.6121 107.4989 111.2217 111.351 107.5476 115.0128 106.2256 104.8755 113.0506 111.7752 107.923 103.9844 110.5685 109.5034 111.8248 109.907 110.7247 108.3135 109.6344 106.2545 103.9988 112.012 111.5387 111.2562 110.4344 107.6343 113.6093 109.7526 110.2024 109.953 106.9091 106.115 106.2383 112.122 110.0132 110.8075 110.8417 106.8737 109.8466 111.2705 110.0792 108.7699 109.9209 106.9002 110.5778 112.779 112.4778 106.7149 107.0459 106.8933 120.2721 120.8101 118.7873 114.1217 108.9799 108.5743 107.7806 109.7601 107.4167 122.1178 120.4596 117.3815 118.952 122.0076 119.0387 118.4712 120.9466 120.5819 125.8002 112.3514 121.8479 126.0706 112.4864 121.4423 113.2507 108.6865 108.6943 108.6831 108.6976 108.7433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 42 42 42 22 22 20 20 20 22 22 21 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 13 13 13 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 15 15 15 25 25 25 6 6 11 11 25 25 1 1 1 4 4 4 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 7 7 18 18 7 7 17 17 13 13 40 40 41 41 15 15 16 16 15 15 43 43 17 17 44 44 2 2 18 18 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 20 20 22 22 22 21 21 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 12 26 18 21 3 45 46 19 20 2 45 46 6 10 23 6 10 23 6 10 23 1 12 26 1 12 26 1 12 26 11 27 28 11 27 28 11 27 28 37 38 39 37 38 39 37 38 39 7 13 24 7 13 24 7 13 24 12 29 30 12 29 30 12 29 30 11 15 25 11 15 25 11 15 25 16 35 36 16 35 36 16 35 36 9 31 32 9 31 32 9 31 32 17 18 17 18 17 18 10 33 34 10 33 34 10 33 34 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 17 40 41 17 40 41 17 40 41 16 19 16 19 20 43 20 43 15 19 15 19 15 19 21 44 21 44 2 21 2 21 3 20 3 20 3 19 3 19 174.5369 57.6144 -62.8535 179.9973 0.2519 -0.1807 -121.0689 120.7315 -179.5587 0.1188 0.0436 120.9337 -120.8667 177.4506 47.5362 -64.7323 -62.4249 167.6608 55.3922 59.8409 -70.0735 177.6579 -163.2614 -41.8326 75.615 81.7081 -156.8631 -39.4155 -42.3325 79.0963 -163.4561 55.7766 -64.5555 178.3599 165.5948 45.2627 -71.8219 -69.8135 169.8544 52.7698 179.8225 -60.7808 60.2056 68.6561 -171.9472 -50.9608 -58.5468 60.8499 -178.1637 61.4309 -177.7902 -58.2931 -177.3948 -56.616 62.8812 -57.4092 63.3697 -177.1332 -34.7818 -155.0335 84.2459 -160.2366 79.5118 -41.2088 79.3518 -40.8999 -161.6205 -53.6157 176.682 62.3074 -176.5678 53.7299 -60.6447 66.0475 -63.6548 -178.0294 173.9159 53.4115 -64.9116 -65.4621 174.0334 55.7103 53.2538 -67.2506 174.4263 50.2637 -73.2857 170.2022 178.0099 54.4605 -62.0516 -66.4704 169.9802 53.468 -23.6223 160.5813 -151.3033 32.9002 92.4035 -83.393 143.7353 22.5515 -96.2337 21.4599 -99.7239 141.4909 -96.7239 142.0922 23.3071 -51.8637 71.5763 -173.6523 69.3948 -167.1652 -52.3938 -175.0666 -51.6265 63.1448 8.1038 130.1277 -111.3875 128.8642 -109.1119 9.3729 -111.6756 10.3483 128.8331 45.2917 -75.2279 168.0607 167.2975 46.7779 -69.9335 -75.9758 163.5046 46.7932 4.0838 -178.3116 179.9645 -2.4308 177.8663 -1.652 2.0085 -177.5098 -14.8623 167.4629 106.3244 -71.3504 -136.9829 45.3423 1.4646 -178.7383 179.1799 -1.023 179.6027 -0.6744 -0.8644 178.8584 179.5684 -0.0823 -0.2295 -179.8802 -0.2558 179.4386 179.9872 -0.3184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 82344 LenC2= 14226 LenP2D= 45642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.68D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00157 0.00177 0.00224 0.00271 0.00510 0.00642 0.00900 0.01012 0.01175 0.01542 0.01571 0.01679 0.02129 0.02160 0.02232 0.02246 0.02286 0.02328 0.02363 0.02513 0.02981 0.03335 0.03571 0.03710 0.03923 0.04080 0.04436 0.04518 0.04628 0.04724 0.04909 0.04976 0.05042 0.05134 0.05249 0.05342 0.05389 0.05502 0.05543 0.05653 0.05713 0.05830 0.05966 0.06295 0.06931 0.07084 0.07155 0.07606 0.07761 0.07865 0.08168 0.08216 0.08394 0.08522 0.08855 0.09552 0.10016 0.11112 0.11462 0.11630 0.11858 0.11905 0.13506 0.13673 0.15438 0.15588 0.15932 0.15961 0.16008 0.16279 0.16423 0.16669 0.18591 0.18668 0.19614 0.20837 0.22107 0.22787 0.24055 0.24171 0.24838 0.25103 0.25384 0.26233 0.26601 0.27145 0.27589 0.28099 0.28218 0.28468 0.29091 0.29281 0.29482 0.30342 0.30774 0.31011 0.32582 0.33308 0.33466 0.33545 0.33849 0.33867 0.33927 0.33957 0.33990 0.34026 0.34065 0.34081 0.34150 0.34161 0.34185 0.34187 0.34269 0.34301 0.34384 0.34487 0.34748 0.35259 0.35433 0.35786 0.37252 0.38151 0.40164 0.41763 0.42903 0.44006 0.47528 0.48055 0.49468 0.51960 0.52901 RFO step: Lambda=-1.87386097D-08. 1 2 0.00019102 0.00000003 0.00000004 0.00000003 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 R50 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 2.77804 1.87027 2.69046 2.80763 2.68745 2.81053 2.95172 2.93087 2.92205 2.93286 2.90768 2.93505 2.10882 2.95140 2.91440 2.10041 2.94489 2.90971 2.10948 2.95864 2.10557 2.93545 2.09994 2.09144 2.96603 2.08702 2.09108 2.09273 2.09061 2.08955 2.08919 2.91275 2.09126 2.09695 2.08460 2.08459 2.08681 2.69839 2.70268 2.88808 2.09885 2.09271 2.69800 2.63068 2.06355 2.63041 2.06815 2.66076 2.07996 2.09261 1.90205 1.82660 1.82537 1.73314 1.89160 1.98312 2.01365 1.90844 1.92840 1.96042 1.81916 1.85476 2.09464 1.85668 1.86384 1.88911 1.98690 1.90146 1.90847 1.89925 1.87717 1.94818 1.95060 1.84289 1.99029 1.85409 1.86681 1.93603 1.99181 1.90590 1.82419 1.89260 1.90996 1.94715 1.90126 1.92957 1.90115 1.91712 1.86548 1.81428 1.95381 1.93373 1.95689 1.93791 1.86866 1.96950 1.90584 1.91985 1.92715 1.88363 1.85429 1.84524 1.89675 1.95068 1.93897 1.95449 1.87781 1.91988 1.92959 1.90738 1.91259 1.92415 1.86971 1.90497 1.95364 1.95843 1.89198 1.87256 1.87943 2.11134 2.08581 2.08517 1.97719 1.89775 1.92713 1.89842 1.90891 1.84984 2.12928 2.10666 2.04716 2.06937 2.11918 2.09463 2.06567 2.10491 2.11260 2.23199 1.92525 2.12522 2.23981 1.92831 2.11419 1.87881 1.90281 1.90349 1.90216 1.90123 1.97307 -3.10691 1.12150 -1.02205 -3.02069 0.16174 -0.25805 -2.31906 1.80221 3.02592 -0.16084 0.25766 2.31908 -1.80407 3.10409 0.80983 -1.15558 -1.07079 2.91814 0.95272 1.07989 -1.21437 3.10340 -2.89643 -0.74206 1.29394 1.37000 -2.75882 -0.72281 -0.81597 1.33840 -2.90878 0.96711 -1.13227 3.10599 2.89132 0.79194 -1.25299 -1.21624 2.96756 0.92263 2.99233 -1.19638 0.91908 1.07404 -3.11467 -0.99921 -1.16045 0.93403 3.04949 1.06222 -3.09513 -1.00037 -3.07488 -0.94904 1.14572 -0.96014 1.16570 -3.02273 -0.56322 -2.67902 1.51960 -2.77631 1.39107 -0.69350 1.39567 -0.72013 -2.80470 -0.96170 3.06916 1.04558 -3.13506 0.89580 -1.12777 1.10229 -1.15003 3.10958 3.02596 0.91129 -1.14250 -1.14215 3.02637 0.97258 0.91755 -1.19712 3.03228 0.91540 -1.23479 3.01987 -3.13659 0.99641 -1.03211 -1.08499 3.04802 1.01949 -0.36367 2.82272 -2.59363 0.59276 1.64528 -1.45152 2.53073 0.44802 -1.62168 0.41284 -1.66987 2.54362 -1.61112 2.58935 0.51966 -0.92191 1.21639 -3.04696 1.17753 -2.96735 -0.94752 -3.06790 -0.92960 1.09023 0.09266 2.14727 -2.03567 2.20640 -2.02217 0.07807 -1.98730 0.06731 2.16755 0.81545 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-0.00001 0.00004 0.00000 0.00003 0.00002 -0.00008 -0.00002 -0.00003 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00005 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00006 -0.00007 0.00006 -0.00005 0.00006 0.00007 0.00015 0.00013 0.00010 0.00010 -0.00016 -0.00022 -0.00029 -0.00006 -0.00011 0.00016 0.00023 0.00031 0.00021 0.00013 0.00021 0.00014 0.00006 0.00014 0.00019 0.00011 0.00019 -0.00020 -0.00028 -0.00016 -0.00015 -0.00023 -0.00010 -0.00015 -0.00023 -0.00010 -0.00016 -0.00020 -0.00016 -0.00030 -0.00034 -0.00030 -0.00027 -0.00031 -0.00027 -0.00012 -0.00014 -0.00012 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00001 0.00001 -0.00004 0.00006 0.00009 0.00004 -0.00005 -0.00003 -0.00008 0.00007 0.00011 0.00011 -0.00001 0.00002 0.00002 0.00007 0.00011 0.00011 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00006 -0.00005 -0.00006 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00009 -0.00008 -0.00006 -0.00012 -0.00011 -0.00005 -0.00011 -0.00010 0.00003 0.00005 0.00007 0.00010 0.00004 0.00007 0.00030 0.00027 0.00028 0.00035 0.00033 0.00034 0.00022 0.00020 0.00020 0.00008 0.00013 0.00007 0.00013 0.00018 0.00012 0.00009 0.00014 0.00007 -0.00025 -0.00026 -0.00026 -0.00030 -0.00032 -0.00031 -0.00030 -0.00031 -0.00031 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00015 -0.00003 -0.00017 0.00022 0.00005 0.00024 0.00007 -0.00002 0.00012 -0.00002 0.00012 0.00002 0.00015 -0.00001 0.00012 -0.00014 -0.00001 -0.00014 -0.00014 0.00003 0.00002 0.00005 0.00011 -0.00007 -0.00002 0.00001 -0.00004 0.00001 -0.00004 2.77810 1.87027 2.69052 2.80768 2.68751 2.81055 2.95175 2.93082 2.92202 2.93290 2.90769 2.93503 2.10880 2.95140 2.91438 2.10039 2.94491 2.90972 2.10948 2.95857 2.10555 2.93545 2.09994 2.09144 2.96603 2.08703 2.09106 2.09272 2.09061 2.08956 2.08919 2.91272 2.09127 2.09695 2.08459 2.08459 2.08679 2.69840 2.70268 2.88808 2.09883 2.09270 2.69798 2.63067 2.06353 2.63040 2.06814 2.66066 2.07993 2.09261 1.90192 1.82659 1.82538 1.73303 1.89162 1.98320 2.01363 1.90848 1.92839 1.96045 1.81917 1.85480 2.09468 1.85665 1.86375 1.88914 1.98688 1.90147 1.90848 1.89925 1.87714 1.94813 1.95058 1.84292 1.99033 1.85411 1.86679 1.93602 1.99176 1.90582 1.82417 1.89270 1.91005 1.94723 1.90126 1.92954 1.90114 1.91710 1.86545 1.81425 1.95379 1.93378 1.95689 1.93794 1.86865 1.96954 1.90585 1.91989 1.92717 1.88355 1.85427 1.84521 1.89673 1.95071 1.93901 1.95447 1.87780 1.91988 1.92959 1.90740 1.91258 1.92414 1.86971 1.90500 1.95369 1.95845 1.89192 1.87254 1.87940 2.11135 2.08583 2.08514 1.97718 1.89775 1.92711 1.89843 1.90890 1.84987 2.12928 2.10666 2.04716 2.06937 2.11917 2.09464 2.06566 2.10488 2.11263 2.23197 1.92526 2.12523 2.23979 1.92830 2.11421 1.87875 1.90287 1.90342 1.90222 1.90118 1.97313 -3.10684 1.12164 -1.02191 -3.02060 0.16184 -0.25821 -2.31928 1.80192 3.02586 -0.16095 0.25782 2.31931 -1.80376 3.10430 0.80996 -1.15538 -1.07065 2.91819 0.95286 1.08008 -1.21426 3.10359 -2.89663 -0.74234 1.29379 1.36985 -2.75905 -0.72292 -0.81612 1.33817 -2.90889 0.96695 -1.13247 3.10583 2.89102 0.79160 -1.25329 -1.21652 2.96725 0.92236 2.99221 -1.19651 0.91895 1.07399 -3.11473 -0.99926 -1.16049 0.93397 3.04944 1.06220 -3.09512 -1.00041 -3.07481 -0.94895 1.14576 -0.96019 1.16567 -3.02281 -0.56314 -2.67891 1.51971 -2.77633 1.39109 -0.69348 1.39575 -0.72002 -2.80458 -0.96172 3.06914 1.04558 -3.13508 0.89579 -1.12777 1.10231 -1.15002 3.10961 3.02590 0.91124 -1.14256 -1.14218 3.02635 0.97255 0.91752 -1.19714 3.03225 0.91537 -1.23487 3.01979 -3.13665 0.99629 -1.03223 -1.08503 3.04791 1.01939 -0.36364 2.82277 -2.59356 0.59285 1.64532 -1.45145 2.53103 0.44829 -1.62140 0.41320 -1.66954 2.54396 -1.61090 2.58955 0.51986 -0.92183 1.21652 -3.04689 1.17766 -2.96718 -0.94740 -3.06782 -0.92947 1.09030 0.09241 2.14701 -2.03593 2.20610 -2.02249 0.07776 -1.98760 0.06700 2.16724 0.81548 -1.29733 2.96324 2.94030 0.82748 -1.19512 -1.28919 2.88118 0.85857 0.05166 -3.10468 -3.13474 -0.00789 3.11115 -0.02875 0.01369 -3.12621 -0.27795 2.87790 1.83448 -1.29285 -2.43573 0.72013 -0.00390 3.13349 3.12363 -0.02217 -3.10457 -0.00804 0.03535 3.13189 3.10198 0.00987 -0.03539 -3.12750 -0.00044 3.09972 -3.10412 -0.00396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.001229 0.000191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.104350e-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 R50 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 22 22 8 42 20 22 21 22 5 8 9 14 6 10 23 7 13 24 11 15 25 12 26 11 27 28 12 29 30 31 32 33 34 16 35 36 37 38 39 17 18 17 40 41 19 20 43 21 44 21 45 46 1.4701 0.9897 1.4237 1.4857 1.4221 1.4873 1.562 1.551 1.5463 1.552 1.5387 1.5532 1.1159 1.5618 1.5422 1.1115 1.5584 1.5398 1.1163 1.5656 1.1142 1.5534 1.1112 1.1067 1.5696 1.1044 1.1066 1.1074 1.1063 1.1057 1.1056 1.5414 1.1066 1.1097 1.1031 1.1031 1.1043 1.4279 1.4302 1.5283 1.1107 1.1074 1.4277 1.3921 1.092 1.392 1.0944 1.408 1.1007 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 8 20 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 27 5 5 5 12 12 29 7 7 7 9 9 31 8 8 8 10 10 33 6 6 6 16 16 35 4 4 4 37 37 38 7 7 17 13 13 13 17 17 40 15 15 16 15 15 20 17 17 21 2 2 18 3 3 19 2 2 2 3 3 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 22 22 22 42 22 22 8 9 14 9 14 14 6 10 23 10 23 23 7 13 24 13 24 24 11 15 25 15 25 25 4 12 26 12 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 18 18 17 40 41 40 41 41 16 19 19 20 43 43 21 44 44 18 21 21 19 20 20 3 45 46 45 46 46 108.9796 104.6563 104.5857 99.3018 108.3807 113.6242 115.3736 109.3458 110.4893 112.3236 104.2301 106.2702 120.0138 106.3799 106.7902 108.2379 113.841 108.9454 109.3475 108.8191 107.5539 111.6223 111.7612 105.5899 114.0355 106.2318 106.9602 110.9261 114.1225 109.2001 104.5185 108.4382 109.4328 111.5637 108.9341 110.5563 108.928 109.8431 106.8839 103.9507 111.9453 110.7946 112.1217 111.0341 107.0666 112.8438 109.1967 109.9994 110.4176 107.9243 106.2433 105.7245 108.6755 111.7655 111.0947 111.9839 107.5908 110.001 110.5575 109.2848 109.5832 110.2455 107.1266 109.1466 111.9354 112.2096 108.4024 107.2898 107.6833 120.9712 119.5083 119.4713 113.2846 108.733 110.4163 108.7716 109.3724 105.9881 121.9989 120.7025 117.2936 118.5663 121.42 120.0136 118.3543 120.6022 121.043 127.8835 110.3088 121.7661 128.3318 110.4838 121.1342 107.648 109.023 109.062 108.986 108.9322 113.0486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 42 42 42 22 22 20 20 20 22 22 21 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 13 13 13 24 24 24 5 5 5 7 7 7 24 24 24 6 6 6 15 15 15 25 25 25 6 6 11 11 25 25 1 1 1 4 4 4 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 7 7 18 18 7 7 17 17 13 13 40 40 41 41 15 15 16 16 15 15 43 43 17 17 44 44 2 2 18 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 20 20 22 22 22 21 21 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 12 26 18 21 3 45 46 19 20 2 45 46 6 10 23 6 10 23 6 10 23 1 12 26 1 12 26 1 12 26 11 27 28 11 27 28 11 27 28 37 38 39 37 38 39 37 38 39 7 13 24 7 13 24 7 13 24 12 29 30 12 29 30 12 29 30 11 15 25 11 15 25 11 15 25 16 35 36 16 35 36 16 35 36 9 31 32 9 31 32 9 31 32 17 18 17 18 17 18 10 33 34 10 33 34 10 33 34 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 17 40 41 17 40 41 17 40 41 16 19 16 19 20 43 20 43 15 19 15 19 15 19 21 44 21 44 2 21 2 21 3 20 3 20 3 19 3 -178.0129 64.2571 -58.559 -173.073 9.267 -14.7851 -132.8722 103.2593 173.3725 -9.2152 14.7627 132.8737 -103.3654 177.8512 46.4 -66.2101 -61.3519 167.1969 54.5868 61.873 -69.5781 177.8117 -165.953 -42.517 74.1376 78.4953 -158.0687 -41.4141 -46.7516 76.6844 -166.661 55.4115 -64.8742 177.96 165.6604 45.3748 -71.7911 -69.6855 170.0288 52.863 171.4476 -68.5474 52.6593 61.5377 -178.4573 -57.2506 -66.4889 53.516 174.7228 60.8606 -177.338 -57.3171 -176.1774 -54.376 65.6449 -55.0119 66.7894 -173.1896 -32.2699 -153.4963 87.0667 -159.0711 79.7025 -39.7346 79.9663 -41.2602 -160.6972 -55.1016 175.8499 59.9076 -179.6257 51.3258 -64.6165 63.1566 -65.8919 178.1658 173.3746 52.213 -65.4604 -65.4404 173.398 55.7247 52.5719 -68.5897 173.7369 52.4483 -70.7481 173.0259 -179.7134 57.0902 -59.1358 -62.1651 174.6386 58.4125 -20.8369 161.7297 -148.604 33.9626 94.2675 -83.1659 145.0003 25.6696 -92.9152 23.6541 -95.6766 145.7386 -92.3104 148.3589 29.7741 -52.8216 69.694 -174.5781 67.4676 -170.0168 -54.2889 -175.778 -53.2624 62.4656 5.3089 123.0297 -116.6353 126.4174 -115.8619 4.4732 -113.8642 3.8565 124.1916 46.7218 -74.3336 169.7813 168.4655 47.41 -68.4751 -73.8658 165.0787 49.1937 2.96 -177.8764 -179.6056 -0.4421 178.2431 -1.6504 0.7708 -179.1227 -15.9244 164.8848 105.1092 -74.0815 -139.558 41.2513 -0.2231 179.5288 178.9787 -1.2694 -177.8712 -0.4526 2.0239 179.4425 177.727 0.5592 -2.0237 -179.1915 -0.0255 177.6031 -177.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 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6.408694 6.842008 5.034066 8.199382 3.857406 6.861443 2.481769 2.524917 1.427720 2.860600 0.000000 8.999772 1.423730 2.325170 6.658687 6.295271 4.976200 3.835685 8.110466 5.879574 7.646911 4.350935 8.711495 5.163937 6.928343 2.426408 4.326078 2.798509 1.392093 2.438591 0.000000 9.662792 2.324014 1.422137 7.222613 6.616692 5.155840 4.357161 8.668513 6.698217 7.798975 5.200588 9.039228 4.974000 7.422937 2.817866 3.801812 2.421479 2.446264 1.391952 1.408013 0.000000 11.230640 1.485733 1.487268 8.914930 8.558638 7.179001 6.129639 10.390273 8.118207 9.856323 6.578011 10.970135 7.198742 9.051587 4.673204 6.093765 4.663533 3.668114 3.669008 2.303221 2.302113 0.000000 4.014043 7.661315 8.203596 2.159122 1.115939 2.140394 2.647840 2.585415 2.656898 2.158469 3.174546 2.823968 2.842534 3.527975 4.068086 4.261741 4.655303 5.158246 6.064658 6.411701 6.795482 8.695639 0.000000 5.121850 6.404900 6.551753 2.786883 2.171046 1.111489 2.189664 4.121521 3.372765 2.985157 2.837631 4.152141 2.155897 2.738351 2.851119 2.671620 3.046431 4.077694 4.341795 5.066482 5.177209 7.155801 3.064236 0.000000 5.609795 5.417968 6.145603 3.343544 2.684660 2.149991 1.116291 4.423307 2.807697 4.141501 2.155720 5.007933 2.749922 4.411111 2.149355 3.466454 3.097532 2.996167 4.352100 4.235125 4.783889 6.507022 2.335654 3.074773 0.000000 2.116593 9.299067 10.214711 2.177168 2.692627 4.129719 4.457992 1.114217 2.727344 3.015343 4.122508 2.203064 5.149638 3.481112 5.997232 6.539777 6.828431 6.829372 8.237135 8.194855 8.812777 10.493133 2.414401 4.690079 4.242488 0.000000 3.529176 7.130601 8.360536 2.177371 2.781367 3.442784 2.890489 2.758916 1.111241 4.070402 2.183505 4.035530 4.667408 3.497365 4.305030 5.708037 5.464974 4.788268 6.750539 6.176686 7.024804 8.428874 2.446659 4.071234 2.653922 2.402626 0.000000 3.091621 7.277055 8.654249 2.194917 3.497661 4.017016 3.542545 2.981184 1.106742 4.638110 2.192029 4.404312 5.500974 2.740357 4.783501 6.342891 5.996198 5.083069 7.207083 6.430671 7.365089 8.574029 3.693496 4.185213 3.821261 3.159928 1.781605 0.000000 4.631770 9.368400 9.417046 3.411672 2.216783 3.133663 4.436252 3.309916 4.626308 1.104403 5.145653 2.233546 3.144160 4.153139 5.583832 4.603754 5.635347 6.911407 6.983232 7.998577 8.033732 10.176020 2.404477 3.624382 4.399594 3.550970 4.675698 5.523152 0.000000 4.235468 9.088827 9.136334 2.937847 2.203879 2.846104 4.314925 3.211599 4.366804 1.106552 4.775342 2.221419 3.293240 2.979210 5.373833 4.456749 5.426631 6.670669 6.742493 7.728139 7.762705 9.847811 3.072972 2.752976 4.708715 3.942595 4.828317 5.101483 1.778056 0.000000 4.925226 5.294877 6.403768 2.898176 3.442613 2.905260 2.188563 4.392726 2.199909 4.772190 1.107423 5.289252 4.289648 2.879250 2.823808 4.580149 3.962008 3.111072 5.011252 4.327892 5.133706 6.420269 3.954847 2.720574 3.076967 4.784350 3.101884 2.495871 5.599598 4.877758 0.000000 5.382557 4.853746 6.361172 3.500300 3.911783 3.535050 2.198108 4.754075 2.166712 5.434794 1.106301 5.863570 4.723482 4.127713 2.851632 5.109172 4.262231 2.725850 5.247877 4.064669 5.143005 6.202053 3.924016 3.865126 2.473694 4.733960 2.450134 2.515820 6.084480 5.851139 1.770783 0.000000 2.591708 10.572715 11.017036 2.998665 3.242905 4.520709 5.627120 2.186913 4.477344 2.221582 5.523929 1.105741 5.342825 3.063764 6.975312 6.633475 7.378503 8.084621 8.758885 9.313310 9.612433 11.528038 3.818403 4.521678 5.872456 3.053108 4.828687 4.840068 2.951692 2.365709 5.681418 6.497299 0.000000 3.103591 10.748123 11.210454 3.383343 3.204388 4.672949 5.658442 2.226466 4.630436 2.232686 5.762757 1.105552 5.246026 4.159960 7.086216 6.728195 7.504164 8.218736 8.919035 9.480623 9.791385 11.754980 3.241477 5.074968 5.558899 2.406345 4.565802 5.175276 2.400634 2.995808 6.236576 6.614198 1.784321 0.000000 6.322656 7.618613 7.206441 4.244468 2.789965 2.191294 3.503245 4.996563 5.050505 2.817443 4.757422 4.382305 1.106649 4.694261 3.985635 2.178052 3.501203 5.415091 4.687014 6.197085 5.902456 8.164576 3.166694 2.555392 3.718328 5.292912 5.289747 6.070124 2.568626 2.737309 5.044212 5.647214 4.946551 4.876533 0.000000 6.542188 6.673137 6.499897 4.317589 2.873583 2.177203 2.723277 5.131624 4.623294 3.565618 4.182490 4.935272 1.109657 5.191154 3.165657 2.188804 2.939498 4.480862 4.156874 5.310727 5.184676 7.352215 2.685072 3.076035 2.474486 5.094349 4.571430 5.721465 3.289619 3.945401 4.778336 4.812448 5.761288 5.319614 1.783049 0.000000 2.467936 8.586846 9.505702 2.179138 3.540307 4.161406 4.542593 2.768953 2.829668 3.949649 3.626413 3.576666 5.611729 1.103121 5.703772 6.442380 6.518348 6.352101 7.754151 7.572795 8.193011 9.649255 4.325303 3.789111 5.178069 3.704633 3.771540 2.578296 5.046524 3.920978 3.302676 4.455027 3.407815 4.592678 5.788673 6.212097 0.000000 3.874836 7.206643 7.874254 2.214651 2.955020 2.904744 3.343766 3.510284 2.767530 3.649049 2.771939 4.015058 4.313049 1.103117 4.238135 4.869489 4.898786 4.990659 6.072588 6.101750 6.569531 8.136495 3.915055 2.246243 4.236127 4.350167 3.826709 2.994667 4.673129 3.412862 2.194776 3.762205 4.043835 5.102764 4.604223 5.077947 1.789427 0.000000 3.088694 8.819592 9.299445 2.218972 2.837999 3.433886 4.397035 2.781063 3.520777 2.716185 4.086882 2.746619 4.612263 1.104292 5.505648 5.500561 5.962809 6.483114 7.235219 7.622444 7.951683 9.713240 3.856948 2.931873 5.064435 3.844420 4.364260 3.793731 3.793837 2.330363 3.827486 5.133492 2.440176 3.839850 4.505847 5.352661 1.777758 1.782239 0.000000 7.616739 6.159871 5.348437 5.284027 4.237640 2.875178 3.620553 6.488738 5.734750 4.704854 4.835457 6.188933 2.170014 5.265786 3.196603 1.110662 2.159105 4.428295 2.904708 4.787096 4.177501 6.405903 4.815375 2.581703 4.273517 6.926647 6.239653 6.618045 4.825049 4.305680 4.727425 5.598250 6.567068 6.924800 2.420197 3.084515 6.312750 4.658595 5.234152 0.000000 8.424449 6.135990 5.120037 6.051775 4.755322 3.487926 3.948651 7.125807 6.339898 5.284870 5.439393 6.816454 2.189301 6.430772 3.393854 1.107413 2.164460 4.571811 2.685565 4.795852 4.037650 6.321447 4.951147 3.734589 4.172899 7.312405 6.560666 7.345207 5.085400 5.176504 5.642648 6.020163 7.406399 7.348226 2.579472 2.468311 7.497267 5.957031 6.478770 1.771296 0.000000 0.989703 10.947931 11.939967 3.344803 4.382448 5.784218 6.266766 2.021638 4.099331 4.206302 5.587374 2.769436 6.945956 3.758795 7.763489 8.258247 8.593830 8.531975 9.988941 9.893516 10.546825 12.143526 4.548527 5.964542 6.326364 2.369470 4.193196 3.948900 4.939026 4.747204 5.887045 6.235032 2.760462 2.988521 6.910142 7.134898 3.405493 4.831392 3.870016 8.393897 9.123417 0.000000 7.331096 2.818431 4.480194 5.207093 5.207524 4.269726 2.788087 6.581535 4.106247 6.717412 2.672766 7.475577 4.995945 5.652944 2.205944 4.786548 3.468590 1.091981 3.952235 2.156643 3.430874 4.191144 5.228000 4.510901 3.103852 6.576245 4.340493 4.522197 7.218611 6.990349 2.877215 2.045287 8.115393 8.232980 6.060245 5.065523 6.123535 4.996035 6.543918 5.326542 5.529204 8.204559 0.000000 9.875659 4.492390 2.844150 7.398523 6.445537 4.940730 4.778062 8.736506 7.308819 7.279432 5.999251 8.724259 4.207261 7.549667 3.474652 2.717832 2.197045 3.954965 1.094415 3.434719 2.169429 4.214697 6.710442 4.909117 5.204024 8.963701 7.654372 8.143816 7.316717 7.088899 5.950369 6.291624 9.247019 9.410007 4.850233 4.532184 8.493688 6.774128 7.794036 2.922436 2.512293 10.702186 5.046514 0.000000 12.084915 2.117760 2.118626 9.778845 9.387569 8.038354 6.928787 11.217739 8.913669 10.709494 7.400236 11.822490 7.982721 10.012466 5.497266 6.898311 5.486999 4.453760 4.454216 3.129072 3.127625 1.100665 9.429532 8.105564 7.175064 11.241781 9.126849 9.374397 10.972848 10.760794 7.337154 6.931160 12.433461 12.560283 8.964885 8.020974 10.605629 9.132032 10.697641 7.296931 7.015365 12.976879 4.886961 4.910828 0.000000 11.489338 2.123277 2.122952 9.228623 8.984942 7.593911 6.614435 10.745181 8.465374 10.249655 6.917693 11.334405 7.718333 9.185956 5.187585 6.570275 5.179563 4.194293 4.195992 2.920205 2.918651 1.107364 9.237317 7.416050 7.134456 10.942651 8.895033 8.829281 10.651693 10.147833 6.587090 6.584639 11.803256 12.185615 8.639025 8.004950 9.724151 8.203199 9.831990 6.713171 6.880050 12.433076 4.658239 4.683100 1.841765 0.000000 0.7762910 0.1336531 0.1189176 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= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 82344 LenC2= 14158 LenP2D= 45290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.14D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.358372759524 -962.457982997744 -0.099610238220 -962.744118557142 -0.286135559399 -962.748428735408 -0.004310178266 -962.779661369839 -0.031232634430 -962.781038096652 -0.001376726814 -962.781105632341 -0.000067535688 -962.781117578623 -0.000011946282 -962.781634349260 -0.000516770638 -962.781635062033 -0.000000712773 -962.781635041846 0.000000020187 -962.781635380988 -0.000000339142 -962.781635405053 -0.000000024064 -962.781635406130 -0.000000001077 -962.781635406207 -0.000000000077 -962.781635406211 -0.000000000005 -962.781635406 16 9.595251229544e+02 -5.984355376430e+03 2.192046063659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65567652e-01 5.52607952e-01 -4.35655670e-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 8 8 8 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 -0.007110057 -0.027826705 0.019507219 0.015437039 -0.019732420 -0.001787269 0.024730725 0.004483771 0.004483388 0.000542181 -0.012273104 -0.001941402 0.007096213 0.001761864 0.007598409 -0.000398811 0.000362794 -0.011801218 -0.001676987 -0.002029378 0.006521315 0.009326926 0.012016583 0.002139819 0.001917900 -0.000504361 -0.000120555 -0.000576400 0.010928346 0.000567214 0.002374977 0.000444176 0.000012286 -0.005420145 0.009951681 -0.007273773 0.001046722 -0.000439165 0.002782640 -0.001632131 0.002561409 -0.001571636 -0.004553804 0.007113990 0.000209111 -0.000318447 0.002059904 -0.002222504 -0.005855264 -0.002875790 0.000473952 -0.004989146 -0.006026743 -0.001209899 -0.004012428 0.007318809 -0.000144154 -0.049808997 -0.005794726 -0.008736527 -0.030593378 0.035726325 0.002935731 0.068553760 -0.026663709 0.004845713 0.000593925 -0.004481765 -0.007060195 0.000784787 -0.001555861 0.007785290 -0.005576654 0.002415858 -0.008477229 0.006298581 0.000909524 -0.011769258 -0.002593148 0.001382865 -0.008309226 -0.001790760 -0.005869610 0.002668511 0.001350819 0.006599481 -0.001988049 0.002872125 0.002847108 0.006004986 0.002102833 -0.000241119 0.006829142 0.005452656 -0.004254198 -0.003217126 -0.003077717 -0.004237872 0.005672762 -0.005189049 0.003659287 -0.004499180 -0.005505450 0.004461874 0.001958995 -0.000672699 -0.001130464 -0.007565829 -0.003971895 -0.003941891 -0.001494139 0.007179618 0.001041785 0.000240781 -0.004441868 0.004582222 0.002261575 -0.000831919 0.004446046 0.006977880 0.005134922 0.005948816 -0.000251375 -0.016221900 -0.001103732 -0.001921169 -0.003230669 -0.005714058 -0.000533342 0.001877915 0.005736724 0.000953209 0.003683217 0.000224781 -0.006393207 0.001691883 -0.002289351 0.006858334 0.068553760 0.010673832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.806857417698 -962.806888713017 -0.000031295319 -962.806888753994 -0.000000040976 -962.806889074131 -0.000000320137 -962.806889115618 -0.000000041487 -962.806889119252 -0.000000003634 -962.806889119721 -0.000000000468 -962.806889119787 -0.000000000066 -962.806889119821 -0.000000000034 -962.806889120 9 9.579800562315e+02 -5.934798499563e+03 2.168312681812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803576 -18.803046 -18.754009 -10.011535 -9.960013 -9.959236 -9.941682 -9.908857 -9.908508 -9.903981 -9.902990 -9.902174 -9.900251 -9.895853 -9.894398 -9.892590 -9.890635 -9.890168 -9.889085 -9.887843 -9.883985 -9.868665 -1.020108 -0.936274 -0.921296 -0.790706 -0.774625 -0.736642 -0.712218 -0.686962 -0.682942 -0.656442 -0.641644 -0.620116 -0.606458 -0.598576 -0.560669 -0.557713 -0.548268 -0.519588 -0.511389 -0.498198 -0.471800 -0.457786 -0.456953 -0.451142 -0.440456 -0.433530 -0.424199 -0.408729 -0.398551 -0.394198 -0.385734 -0.376437 -0.371880 -0.367658 -0.361143 -0.353149 -0.349710 -0.343236 -0.332993 -0.327523 -0.321361 -0.317615 -0.314232 -0.310922 -0.305402 -0.300652 -0.299278 -0.290347 -0.286423 -0.280787 -0.275194 -0.266080 -0.262610 -0.251096 -0.247366 -0.237697 -0.211314 -0.210008 -0.173930 -0.033042 -0.019480 0.033797 0.037871 0.057687 0.072932 0.076087 0.083651 0.087111 0.094675 0.099835 0.104217 0.106165 0.113369 0.115721 0.123410 0.130514 0.131834 0.133236 0.139765 0.140160 0.148387 0.153914 0.156983 0.168882 0.170117 0.175315 0.177170 0.182422 0.182860 0.186144 0.190613 0.195681 0.203135 0.209255 0.213124 0.217011 0.223254 0.226138 0.227345 0.236529 0.241276 0.242610 0.248227 0.250395 0.256974 0.261397 0.268803 0.275537 0.286823 0.290214 0.291818 0.298739 0.301749 0.304287 0.312003 0.319624 0.326343 0.332498 0.339749 0.342607 0.351985 0.362291 0.369454 0.372129 0.377944 0.380520 0.389867 0.394410 0.395618 0.403459 0.410641 0.416229 0.418690 0.424674 0.435201 0.438141 0.441265 0.443968 0.451076 0.458924 0.466252 0.475464 0.486610 0.493321 0.497944 0.513879 0.529105 0.538596 0.542178 0.554997 0.562868 0.566002 0.576114 0.581908 0.589443 0.600166 0.610673 0.628496 0.632866 0.634947 0.666448 0.698088 0.712964 0.723419 0.725818 0.751736 0.771908 0.788042 0.795944 0.803549 0.814593 0.818423 0.833791 0.848891 0.855442 0.873130 0.890272 0.913230 0.918323 0.931171 0.938806 0.962395 0.966369 0.974911 0.980004 0.994222 1.003781 1.017560 1.028706 1.042523 1.046693 1.060855 1.072708 1.080207 1.090127 1.105614 1.111260 1.117193 1.119886 1.139294 1.159394 1.164993 1.181765 1.191636 1.206648 1.223704 1.237258 1.250085 1.259826 1.266585 1.279670 1.314135 1.350336 1.354110 1.380967 1.426028 1.453179 1.497406 1.550191 1.624563 1.651271 1.762979 1.775375 1.810423 22.325120 22.462795 22.486837 22.548647 22.580754 22.603219 22.608116 22.625578 22.644040 22.656346 22.681809 22.701717 22.709139 22.717277 22.732068 22.742417 22.761114 22.769694 22.811166 41.536760 41.556025 41.564953 29.116479 29.116496 29.117868 15.959629 15.953106 15.953333 15.959359 15.955078 15.954609 15.953632 15.953378 15.957446 15.957983 15.956644 15.957023 15.956461 15.957384 15.957478 15.956804 15.957273 15.956952 15.955799 2.304205 2.814928 2.527303 1.428558 1.411458 1.462473 1.393409 1.507931 1.637757 1.568947 1.512788 1.559667 1.693070 1.400371 1.671176 1.454438 1.541430 1.542091 1.464492 1.432460 1.231368 1.260777 1.349757 1.355148 1.640422 1.255137 1.140574 1.311457 1.114626 1.240931 1.245610 1.205150 1.250996 1.064454 1.442853 1.452836 1.133143 1.312620 1.142630 1.201316 1.392023 2.225338 1.557095 1.336335 1.401361 1.474704 2.099555 1.369921 1.442422 1.348587 1.285667 1.530949 1.288030 1.493466 1.571559 1.492399 2.188830 1.435735 1.855080 1.490294 1.681252 2.110997 1.418964 2.364377 1.614694 1.537848 1.161592 1.191786 1.329213 1.219514 1.497107 1.271934 1.324425 1.122454 1.282265 1.249238 1.564505 1.317421 1.161576 1.201228 1.449116 1.177500 1.240128 1.321238 1.421082 1.122732 1.396498 1.646274 1.626832 1.360769 1.256192 1.650465 1.266986 1.681955 1.481071 1.567790 1.654125 1.515024 1.365930 1.490457 1.302752 1.490152 1.622636 1.679559 1.312483 1.621607 1.651807 1.479527 1.542781 1.615322 1.605396 1.427105 1.455726 1.589150 1.549543 1.682834 1.535059 1.576905 1.834047 1.744577 1.685926 1.720308 2.109512 1.768138 2.101835 2.005227 1.966789 1.964087 2.147601 1.892357 1.942376 1.869914 2.231695 2.463604 2.014858 2.012560 2.009157 2.297669 2.405611 1.978931 1.953722 2.104014 1.937999 2.283875 1.858371 2.004247 1.942191 2.040816 2.138485 1.953066 1.851941 2.053407 2.085120 2.071870 2.289411 1.992567 2.310037 2.633388 2.314252 3.015062 2.172907 2.148787 2.120895 2.283010 2.202590 2.208682 2.452155 2.448130 2.347213 2.351549 2.601240 2.555720 2.449228 2.812622 2.356437 2.814172 2.780891 2.508667 2.939330 2.898816 2.988035 2.854914 3.033651 2.925114 2.900401 2.718585 3.017031 2.886767 3.022515 2.773043 2.806495 2.942506 2.803098 2.704876 2.865440 2.890260 2.765462 2.966553 2.688076 2.736532 2.945112 2.692570 2.840980 2.727264 2.719044 2.806501 2.930921 2.742221 2.889860 2.821689 2.914826 2.828982 2.970229 2.899742 2.920646 2.986218 2.971544 2.958102 3.070457 3.368881 3.312701 5.236880 5.518373 4.948353 57.407840 57.394839 57.415872 57.418282 57.403407 57.415050 57.408793 57.411228 57.401470 57.406628 57.398897 57.374618 57.389376 57.400086 57.398305 57.389455 57.391987 57.396484 57.385217 105.844728 105.838302 105.844668 9.579800562315D+02 PT18191.600S 2017-05-31T00:01:28.000+02:00 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 O O O 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 -0.422610 -0.221040 -0.218233 0.435973 -0.168947 -0.108410 -0.181736 -0.238672 -0.547357 -0.583615 -0.495168 -0.479800 -0.534116 -0.837675 0.301755 -0.586294 0.330850 -0.541610 -0.541605 0.139893 0.143843 -0.259788 0.234410 0.257042 0.218616 0.221717 0.199294 0.232007 0.215600 0.241309 0.233211 0.195242 0.233493 0.204558 0.227934 0.222736 0.250244 0.222899 0.229949 0.225381 0.227633 0.339449 0.254293 0.260084 0.233543 0.233718 0.00000 -9.95924 -9.94168 -9.90886 -9.90851 -9.90398 -9.90299 -9.90217 -9.90025 -9.89585 -9.89440 -9.89259 -9.89063 -9.89017 -9.88908 -9.88784 -9.88399 -9.86867 -1.02011 -0.93627 -0.92130 -0.79071 -0.77462 -0.73664 -0.71222 -0.68696 -0.68294 -0.65644 -0.64164 -0.62012 -0.60646 -0.59858 -0.56067 -0.55771 -0.54827 -0.51959 -0.51139 -0.49820 -0.47180 -0.45779 -0.45695 -0.45114 -0.44046 -0.43353 -0.42420 -0.40873 -0.39855 -0.39420 -0.38573 -0.37644 -0.37188 -0.36766 -0.36114 -0.35315 -0.34971 -0.34324 -0.33299 -0.32752 -0.32136 -0.31761 -0.31423 -0.31092 -0.30540 -0.30065 -0.29928 -0.29035 -0.28642 -0.28079 -0.27519 -0.26608 -0.26261 -0.25110 -0.24737 -0.23770 -0.21131 -0.21001 -0.17393 -0.03304 -0.01948 0.03380 0.03787 0.05769 0.07293 0.07609 0.08365 0.08711 0.09467 0.09984 0.10422 0.10617 0.11337 0.11572 0.12341 0.13051 0.13183 0.13324 0.13976 0.14016 0.14839 0.15391 0.15698 0.16888 0.17012 0.17532 0.17717 0.18242 0.18286 0.18614 0.19061 0.19568 0.20313 0.20925 0.21312 0.21701 0.22325 0.22614 0.22734 0.23653 0.24128 0.24261 0.24823 0.25040 0.25697 0.26140 0.26880 0.27554 0.28682 0.29021 0.29182 0.29874 0.30175 0.30429 0.31200 0.31962 0.32634 0.33250 0.33975 0.34261 0.35198 0.36229 0.36945 0.37213 0.37794 0.38052 0.38987 0.39441 0.39562 0.40346 0.41064 0.41623 0.41869 0.42467 0.43520 0.43814 0.44127 0.44397 0.45108 0.45892 0.46625 0.47546 0.48661 0.49332 0.49794 0.51388 0.52911 0.53860 0.54218 0.55500 0.56287 0.56600 0.57611 0.58191 0.58944 0.60017 0.61067 0.62850 0.63287 0.63495 0.66645 0.69809 0.71296 0.72342 0.72582 0.75174 0.77191 0.78804 0.79594 0.80355 0.81459 0.81842 0.83379 0.84889 0.85544 0.87313 0.89027 0.91323 0.91832 0.93117 0.93881 0.96240 0.96637 0.97491 0.98000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85943 0.94469 0.91577 1.00237 1.19608 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0.51177 0.26771 0.51398 0.26072 0.49030 0.17297 0.51360 0.23981 0.51241 0.23297 0.51513 0.24666 0.51457 0.25747 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 O O O 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 -0.448960 -0.268600 -0.267144 0.402458 -0.154671 -0.105209 -0.164065 -0.194779 -0.522450 -0.558712 -0.478887 -0.456025 -0.509965 -0.818716 0.284466 -0.579767 0.317850 -0.500110 -0.529899 0.148467 0.161802 -0.204721 0.215566 0.241118 0.203615 0.201835 0.191346 0.227632 0.209907 0.230807 0.225514 0.193396 0.227470 0.199090 0.220590 0.215675 0.256301 0.215768 0.222086 0.220515 0.225294 0.336735 0.246588 0.254626 0.238206 0.227958 0.00000 -5.98845669e-01 4.89363341e-01 -2.83344833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5221 1.2438 -0.7202 2.0935 -118.2188 -132.4254 -131.5653 -7.8292 9.5161 1.4249 9.1844 -5.0222 -4.1622 -7.8292 9.5161 1.4249 19.3100 17.2019 2.1338 25.2299 -28.8960 -23.0055 11.2825 -1.5035 2.2144 -15.5541 -7970.8188 -1672.7724 -433.6697 -282.7968 294.1560 61.2351 -2.1107 56.8537 -4.4526 -1922.6946 -1634.2298 -348.7279 12.2262 43.8216 -9.6657 0 -962.8068891 3.162E-9 1.166E-5 6.8283722,-3.7339106,-3.0944617,-5.820816,7.0749789,1.0593993 C01 [X(C19H24O3)] -0.5988457 0.4893633 -0.2833448 @ -0.000013437 -0.000017098 0.000016014 -0.000001137 -0.000010706 0.000001962 0.000008272 -0.000005983 -0.000003180 -0.000011261 -0.000005844 0.000013591 -0.000015939 0.000004651 -0.000011000 0.000008634 -0.000004355 -0.000000576 0.000005271 0.000001001 0.000001550 0.000033368 0.000035571 -0.000028262 -0.000002234 0.000006487 0.000010314 0.000005339 -0.000008377 0.000002003 -0.000005220 0.000002900 0.000007045 0.000007216 -0.000018567 0.000008007 0.000003814 -0.000007297 -0.000001729 -0.000000903 0.000000060 0.000005984 -0.000006151 -0.000006010 0.000007807 -0.000005552 0.000002784 -0.000000267 0.000015941 0.000009727 -0.000013032 0.000003825 -0.000000087 -0.000012047 0.000000770 -0.000001393 -0.000010887 -0.000000382 0.000055963 0.000015618 -0.000049569 -0.000038629 -0.000012271 0.000044015 0.000001015 -0.000009163 -0.000004077 0.000005638 0.000005926 0.000003505 0.000008338 -0.000011430 0.000002988 -0.000005272 0.000000951 -0.000011782 -0.000011862 0.000009562 -0.000000908 -0.000006364 0.000007136 -0.000000711 -0.000000332 0.000010155 0.000000456 -0.000000318 -0.000007040 -0.000000964 0.000002126 -0.000011265 0.000002572 -0.000000080 0.000001672 -0.000007862 -0.000005600 0.000006351 -0.000004734 0.000000819 0.000004124 -0.000000099 -0.000001178 0.000000964 -0.000001348 0.000001316 -0.000006213 0.000000844 -0.000002671 -0.000005440 0.000004698 0.000008404 0.000012841 -0.000004436 0.000002559 0.000010850 0.000003722 -0.000001840 0.000001207 -0.000000946 -0.000000218 -0.000012312 -0.000002473 -0.000002368 -0.000012321 0.000006235 0.000005829 0.000003661 0.000002786 0.000005024 0.000004909 -0.000004117 -0.000000380 -0.000007021 -0.000002376 -0.000001739 0.000005406 -0.000005654 0.000004357 -0.000000152 276.20149999999984 AuxInfo=1/0/N:14,16,13,10,12,11,9,19,18,22,17,7,6,15,5,21,20,8,4,1,3,2/CRV:8.3,9.3,11.3,14.3,16.3,17.3/rA:46OOOCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s2s18;s3s19s20;s2s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066399 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:14,16,13,10,12,11,9,19,18,22,17,7,6,15,5,21,20,8,4,1,3,2/CRV:8.3,9.3,11.3,14.3,16.3,17.3/rA:46OOOCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s2s18;s3s19s20;s2s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24414.inp" -scrdir="/scratch/" chk=000066399-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066399 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 16 16 16 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 15.9949146 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 0 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 (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| 0.000064 0.000019 0.019266 0.005940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.002932e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1845.6988993880 268 624 268 81 81 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 46 46 46 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 0 276.20149999999984 AuxInfo=1/0/N:14,16,13,10,12,11,9,19,18,22,17,7,6,15,5,21,20,8,4,1,3,2/CRV:8.3,9.3,11.3,14.3,16.3,17.3/rA:46OOOCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s2s18;s3s19s20;s2s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.048619 0.000000 11.046023 2.399829 0.000000 2.489025 7.812930 8.622396 0.000000 3.713470 7.588248 8.038527 1.561981 0.000000 5.009180 6.333826 6.571896 2.575480 1.538676 0.000000 5.442494 5.092676 5.761538 3.011514 2.512162 1.561811 0.000000 1.470076 9.255879 10.078900 1.550950 2.372419 3.803775 4.362796 0.000000 3.251487 6.870219 8.044821 1.546283 2.520710 3.019029 2.592494 2.617593 0.000000 3.757815 8.987620 9.205146 2.458619 1.553164 2.677807 3.981784 2.499337 3.826201 0.000000 4.693196 5.361368 6.523320 2.563117 2.943418 2.580981 1.558368 3.963835 1.553374 4.431296 0.000000 2.548264 9.975507 10.458218 2.464583 2.459927 3.896572 4.922143 1.565643 3.869012 1.569553 4.936916 0.000000 6.275491 6.578168 6.321523 3.967581 2.581537 1.542233 2.532530 4.946588 4.453723 3.197815 3.929220 4.678617 0.000000 2.825466 8.054785 8.771409 1.552002 2.606035 3.131047 3.730256 2.531588 2.545534 3.062257 3.133738 3.075532 4.539619 0.000000 6.906775 3.790158 4.224954 4.459531 3.896582 2.567723 1.539753 5.870925 3.978574 5.229528 2.598845 6.334858 2.924094 4.895378 0.000000 7.506631 5.731318 5.056032 5.094537 3.920675 2.525948 3.030998 6.273384 5.374835 4.593415 4.450200 6.080736 1.541360 5.390937 2.586023 0.000000 7.764469 4.207990 3.786651 5.275928 4.403345 2.902839 2.583157 6.631848 5.124700 5.453881 3.868268 6.786570 2.563960 5.585110 1.427927 1.528305 0.000000 7.649790 2.529626 3.645393 5.338126 5.065949 3.879768 2.566251 6.767635 4.499370 6.494223 2.987392 7.453659 4.346491 5.722721 1.430198 3.887120 2.468589 0.000000 9.139402 3.640807 2.532882 6.655285 5.829298 4.319433 3.897088 8.043141 6.408694 6.842008 5.034066 8.199382 3.857405 6.861443 2.481769 2.524916 1.427720 2.860600 0.000000 8.999771 1.423730 2.325170 6.658687 6.295270 4.976200 3.835684 8.110465 5.879573 7.646910 4.350935 8.711495 5.163937 6.928343 2.426408 4.326078 2.798508 1.392093 2.438591 0.000000 9.662792 2.324014 1.422137 7.222613 6.616691 5.155840 4.357161 8.668512 6.698217 7.798975 5.200588 9.039228 4.974000 7.422937 2.817866 3.801812 2.421479 2.446264 1.391952 1.408013 0.000000 11.230640 1.485733 1.487268 8.914930 8.558637 7.179000 6.129638 10.390273 8.118207 9.856323 6.578011 10.970135 7.198741 9.051587 4.673203 6.093765 4.663532 3.668113 3.669007 2.303221 2.302113 0.000000 4.014043 7.661315 8.203596 2.159122 1.115939 2.140394 2.647840 2.585415 2.656898 2.158470 3.174546 2.823968 2.842535 3.527975 4.068086 4.261741 4.655303 5.158246 6.064657 6.411701 6.795482 8.695639 0.000000 5.121851 6.404900 6.551753 2.786884 2.171046 1.111490 2.189665 4.121521 3.372765 2.985157 2.837632 4.152141 2.155897 2.738351 2.851119 2.671621 3.046431 4.077694 4.341794 5.066482 5.177209 7.155801 3.064236 0.000000 5.609795 5.417969 6.145604 3.343544 2.684660 2.149990 1.116291 4.423307 2.807697 4.141501 2.155721 5.007932 2.749922 4.411111 2.149355 3.466455 3.097532 2.996168 4.352100 4.235125 4.783890 6.507022 2.335653 3.074773 0.000000 2.116593 9.299068 10.214712 2.177168 2.692628 4.129719 4.457992 1.114217 2.727344 3.015343 4.122509 2.203063 5.149639 3.481111 5.997232 6.539778 6.828431 6.829372 8.237135 8.194855 8.812778 10.493133 2.414402 4.690080 4.242488 0.000000 3.529176 7.130600 8.360536 2.177372 2.781367 3.442783 2.890489 2.758916 1.111241 4.070402 2.183506 4.035530 4.667408 3.497365 4.305030 5.708037 5.464974 4.788269 6.750538 6.176685 7.024804 8.428873 2.446658 4.071235 2.653922 2.402627 0.000000 3.091621 7.277055 8.654249 2.194918 3.497662 4.017016 3.542545 2.981184 1.106743 4.638110 2.192028 4.404312 5.500975 2.740357 4.783501 6.342891 5.996198 5.083069 7.207083 6.430670 7.365089 8.574028 3.693496 4.185213 3.821261 3.159929 1.781606 0.000000 4.631769 9.368400 9.417046 3.411671 2.216783 3.133663 4.436252 3.309916 4.626308 1.104403 5.145653 2.233545 3.144161 4.153138 5.583832 4.603754 5.635348 6.911408 6.983232 7.998577 8.033733 10.176020 2.404478 3.624382 4.399594 3.550970 4.675698 5.523152 0.000000 4.235468 9.088827 9.136335 2.937847 2.203879 2.846105 4.314926 3.211599 4.366804 1.106551 4.775342 2.221419 3.293241 2.979209 5.373833 4.456749 5.426631 6.670670 6.742493 7.728139 7.762705 9.847810 3.072972 2.752977 4.708715 3.942595 4.828317 5.101484 1.778055 0.000000 4.925226 5.294877 6.403768 2.898177 3.442612 2.905259 2.188563 4.392726 2.199909 4.772189 1.107423 5.289251 4.289647 2.879250 2.823808 4.580149 3.962008 3.111072 5.011251 4.327892 5.133706 6.420269 3.954847 2.720574 3.076967 4.784350 3.101884 2.495871 5.599597 4.877758 0.000000 5.382557 4.853745 6.361172 3.500301 3.911783 3.535049 2.198107 4.754075 2.166712 5.434794 1.106301 5.863570 4.723482 4.127713 2.851631 5.109172 4.262230 2.725849 5.247876 4.064668 5.143004 6.202053 3.924015 3.865126 2.473695 4.733960 2.450135 2.515820 6.084480 5.851139 1.770783 0.000000 2.591708 10.572715 11.017036 2.998665 3.242906 4.520709 5.627120 2.186913 4.477344 2.221582 5.523930 1.105741 5.342826 3.063764 6.975312 6.633476 7.378504 8.084622 8.758885 9.313310 9.612433 11.528038 3.818404 4.521678 5.872455 3.053107 4.828687 4.840069 2.951691 2.365709 5.681418 6.497299 0.000000 3.103591 10.748122 11.210455 3.383342 3.204388 4.672949 5.658442 2.226465 4.630435 2.232687 5.762757 1.105552 5.246027 4.159960 7.086216 6.728195 7.504164 8.218736 8.919034 9.480622 9.791385 11.754979 3.241478 5.074969 5.558898 2.406345 4.565801 5.175277 2.400634 2.995807 6.236576 6.614198 1.784321 0.000000 6.322656 7.618613 7.206442 4.244468 2.789965 2.191294 3.503246 4.996563 5.050505 2.817443 4.757423 4.382305 1.106649 4.694260 3.985635 2.178052 3.501204 5.415092 4.687013 6.197085 5.902456 8.164576 3.166695 2.555392 3.718327 5.292913 5.289747 6.070124 2.568627 2.737309 5.044212 5.647214 4.946551 4.876533 0.000000 6.542188 6.673138 6.499898 4.317589 2.873582 2.177202 2.723277 5.131624 4.623294 3.565618 4.182490 4.935271 1.109657 5.191153 3.165657 2.188805 2.939498 4.480862 4.156874 5.310727 5.184677 7.352214 2.685072 3.076035 2.474486 5.094349 4.571429 5.721465 3.289619 3.945400 4.778335 4.812448 5.761287 5.319614 1.783049 0.000000 2.467935 8.586846 9.505703 2.179139 3.540308 4.161407 4.542595 2.768953 2.829669 3.949649 3.626413 3.576666 5.611729 1.103122 5.703773 6.442381 6.518348 6.352102 7.754152 7.572795 8.193011 9.649255 4.325304 3.789112 5.178070 3.704634 3.771541 2.578297 5.046524 3.920979 3.302677 4.455027 3.407816 4.592678 5.788674 6.212097 0.000000 3.874836 7.206642 7.874254 2.214652 2.955020 2.904744 3.343766 3.510284 2.767531 3.649049 2.771940 4.015059 4.313049 1.103118 4.238135 4.869489 4.898786 4.990659 6.072587 6.101749 6.569531 8.136494 3.915056 2.246243 4.236127 4.350167 3.826710 2.994667 4.673129 3.412863 2.194776 3.762205 4.043836 5.102764 4.604223 5.077947 1.789428 0.000000 3.088693 8.819592 9.299445 2.218972 2.837999 3.433887 4.397036 2.781063 3.520777 2.716185 4.086882 2.746620 4.612264 1.104291 5.505648 5.500562 5.962809 6.483115 7.235219 7.622444 7.951684 9.713240 3.856949 2.931873 5.064435 3.844420 4.364261 3.793731 3.793837 2.330364 3.827486 5.133492 2.440176 3.839850 4.505848 5.352661 1.777758 1.782239 0.000000 7.616739 6.159871 5.348437 5.284027 4.237640 2.875179 3.620554 6.488738 5.734750 4.704854 4.835458 6.188933 2.170013 5.265786 3.196604 1.110662 2.159106 4.428296 2.904708 4.787096 4.177501 6.405903 4.815375 2.581702 4.273517 6.926648 6.239653 6.618045 4.825050 4.305680 4.727425 5.598250 6.567068 6.924800 2.420197 3.084515 6.312751 4.658595 5.234153 0.000000 8.424449 6.135990 5.120038 6.051775 4.755322 3.487926 3.948651 7.125806 6.339898 5.284869 5.439393 6.816453 2.189300 6.430771 3.393854 1.107413 2.164460 4.571811 2.685565 4.795852 4.037650 6.321446 4.951147 3.734589 4.172899 7.312405 6.560665 7.345207 5.085400 5.176504 5.642648 6.020162 7.406398 7.348226 2.579472 2.468311 7.497268 5.957030 6.478771 1.771295 0.000000 0.989704 10.947931 11.939968 3.344803 4.382448 5.784219 6.266766 2.021639 4.099331 4.206303 5.587374 2.769437 6.945957 3.758795 7.763489 8.258248 8.593831 8.531976 9.988941 9.893516 10.546826 12.143526 4.548528 5.964542 6.326365 2.369470 4.193196 3.948901 4.939026 4.747204 5.887045 6.235033 2.760462 2.988521 6.910142 7.134898 3.405493 4.831393 3.870016 8.393897 9.123417 0.000000 7.331096 2.818430 4.480194 5.207093 5.207523 4.269725 2.788086 6.581535 4.106247 6.717412 2.672766 7.475577 4.995945 5.652944 2.205944 4.786548 3.468589 1.091980 3.952235 2.156643 3.430873 4.191144 5.228000 4.510901 3.103852 6.576245 4.340493 4.522196 7.218612 6.990349 2.877215 2.045287 8.115394 8.232980 6.060245 5.065523 6.123536 4.996035 6.543919 5.326542 5.529203 8.204560 0.000000 9.875659 4.492390 2.844150 7.398523 6.445537 4.940730 4.778062 8.736506 7.308819 7.279431 5.999251 8.724258 4.207260 7.549666 3.474652 2.717832 2.197045 3.954965 1.094416 3.434719 2.169429 4.214697 6.710442 4.909117 5.204024 8.963702 7.654372 8.143816 7.316717 7.088898 5.950368 6.291623 9.247019 9.410007 4.850233 4.532184 8.493688 6.774128 7.794036 2.922435 2.512293 10.702187 5.046513 0.000000 12.084915 2.117760 2.118625 9.778846 9.387568 8.038354 6.928786 11.217738 8.913669 10.709494 7.400236 11.822490 7.982721 10.012466 5.497266 6.898311 5.486998 4.453760 4.454216 3.129072 3.127625 1.100665 9.429532 8.105564 7.175064 11.241781 9.126849 9.374397 10.972848 10.760794 7.337154 6.931159 12.433461 12.560282 8.964885 8.020974 10.605629 9.132032 10.697641 7.296931 7.015365 12.976880 4.886961 4.910828 0.000000 11.489338 2.123277 2.122951 9.228624 8.984942 7.593911 6.614435 10.745180 8.465374 10.249654 6.917693 11.334405 7.718332 9.185956 5.187585 6.570275 5.179563 4.194293 4.195992 2.920205 2.918650 1.107364 9.237317 7.416050 7.134457 10.942651 8.895033 8.829280 10.651693 10.147834 6.587091 6.584638 11.803256 12.185615 8.639025 8.004950 9.724152 8.203199 9.831991 6.713171 6.880050 12.433076 4.658239 4.683100 1.841764 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:14,16,13,10,12,11,9,19,18,22,17,7,6,15,5,21,20,8,4,1,3,2/CRV:8.3,9.3,11.3,14.3,16.3,17.3/rA:46OOOCCCCCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s17;s2s18;s3s19s20;s2s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s18;s19;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7762910 0.1336531 0.1189176 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= 82344 LenC2= 14158 LenP2D= 45290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.14D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.414341572208 -962.496824368430 -0.082482796222 -962.767563066880 -0.270738698450 -962.773101100230 -0.005538033350 -962.804890208056 -0.031789107826 -962.806438059416 -0.001547851360 -962.806544189725 -0.000106130310 -962.806558775895 -0.000014586170 -962.806889505015 -0.000330729119 -962.806889890216 -0.000000385201 -962.806890206170 -0.000000315954 -962.806890512307 -0.000000306137 -962.806890542604 -0.000000030297 -962.806890543886 -0.000000001282 -962.806890543967 -0.000000000081 -962.806890543963 0.000000000004 -962.806890544 16 9.579800717652e+02 -5.934798600658e+03 2.168312738960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420991. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.71D+02 1.12D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.35D+02 3.17D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 6.49D-01 6.94D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.91D-04 1.91D-03. 73 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 4.63D-08 2.18D-05. 7 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 3.15D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.39D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.921 -10.661 198.074 8.021 4.295 137.871 426.627 -16.772 376.885 19.741 19.613 254.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5345.800S 2017-05-31T00:23:55.000+02:00 -18.80358 -18.80305 -18.75401 -10.01154 -9.96001 -9.95923 -9.94168 -9.90886 -9.90851 -9.90398 -9.90299 -9.90217 -9.90025 -9.89585 -9.89440 -9.89259 -9.89064 -9.89017 -9.88909 -9.88784 -9.88398 -9.86867 -1.02011 -0.93627 -0.92130 -0.79071 -0.77463 -0.73664 -0.71222 -0.68696 -0.68294 -0.65644 -0.64164 -0.62012 -0.60646 -0.59858 -0.56067 -0.55771 -0.54827 -0.51959 -0.51139 -0.49820 -0.47180 -0.45779 -0.45695 -0.45114 -0.44046 -0.43353 -0.42420 -0.40873 -0.39855 -0.39420 -0.38573 -0.37644 -0.37188 -0.36766 -0.36114 -0.35315 -0.34971 -0.34324 -0.33299 -0.32752 -0.32136 -0.31761 -0.31423 -0.31092 -0.30540 -0.30065 -0.29928 -0.29035 -0.28642 -0.28079 -0.27519 -0.26608 -0.26261 -0.25110 -0.24737 -0.23770 -0.21131 -0.21001 -0.17393 -0.03304 -0.01948 0.03380 0.03787 0.05769 0.07293 0.07609 0.08365 0.08711 0.09467 0.09983 0.10422 0.10617 0.11337 0.11572 0.12341 0.13051 0.13183 0.13324 0.13976 0.14016 0.14839 0.15391 0.15698 0.16888 0.17012 0.17532 0.17717 0.18242 0.18286 0.18614 0.19061 0.19568 0.20313 0.20925 0.21312 0.21701 0.22325 0.22614 0.22734 0.23653 0.24128 0.24261 0.24823 0.25040 0.25697 0.26140 0.26880 0.27554 0.28682 0.29022 0.29182 0.29874 0.30175 0.30429 0.31201 0.31963 0.32634 0.33250 0.33975 0.34261 0.35199 0.36229 0.36946 0.37213 0.37794 0.38052 0.38987 0.39441 0.39562 0.40346 0.41064 0.41623 0.41869 0.42467 0.43520 0.43814 0.44127 0.44397 0.45108 0.45892 0.46625 0.47546 0.48661 0.49332 0.49794 0.51388 0.52911 0.53860 0.54218 0.55500 0.56287 0.56600 0.57612 0.58191 0.58944 0.60017 0.61067 0.62850 0.63287 0.63495 0.66644 0.69808 0.71296 0.72342 0.72582 0.75173 0.77191 0.78804 0.79594 0.80355 0.81460 0.81842 0.83379 0.84889 0.85544 0.87313 0.89027 0.91323 0.91832 0.93117 0.93881 0.96240 0.96637 0.97491 0.98001 0.99422 1.00378 1.01756 1.02871 1.04252 1.04669 1.06086 1.07271 1.08021 1.09013 1.10561 1.11126 1.11720 1.11989 1.13929 1.15939 1.16499 1.18176 1.19163 1.20665 1.22370 1.23726 1.25008 1.25982 1.26659 1.27967 1.31414 1.35034 1.35411 1.38097 1.42603 1.45318 1.49741 1.55019 1.62456 1.65127 1.76298 1.77537 1.81042 22.32512 22.46280 22.48684 22.54865 22.58076 22.60322 22.60812 22.62558 22.64404 22.65635 22.68181 22.70172 22.70914 22.71728 22.73207 22.74242 22.76111 22.76970 22.81117 41.53676 41.55602 41.56495 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 O O O 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 -0.448955 -0.268604 -0.267142 0.402496 -0.154712 -0.105161 -0.164054 -0.194771 -0.522503 -0.558687 -0.478855 -0.456019 -0.510021 -0.818739 0.284420 -0.579772 0.317882 -0.500098 -0.529903 0.148486 0.161789 -0.204733 0.215562 0.241113 0.203607 0.201832 0.191346 0.227630 0.209906 0.230806 0.225505 0.193392 0.227467 0.199089 0.220597 0.215688 0.256309 0.215772 0.222099 0.220515 0.225294 0.336735 0.246596 0.254623 0.238209 0.227961 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 O O O C C C C C C C C C C C C C C C C C C C -0.112219 -0.268604 -0.267142 0.402496 0.060850 0.135951 0.039554 0.007061 -0.103526 -0.117975 -0.059958 -0.029463 -0.073736 -0.124558 0.284420 -0.133963 0.317882 -0.253502 -0.275280 0.148486 0.161789 0.261438 0.00000 -5.97890057e-01 4.84811157e-01 -2.92952985e-01 2.85920625e+02 -1.06613525e+01 1.98073651e+02 8.02123017e+00 4.29504818e+00 1.37870814e+02 -15.7216 -9.5049 -4.5083 -0.0005 -0.0004 0.0006 26.0218 54.5938 88.5315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8414 54.5786 88.5220 103.1614 109.2702 122.6903 143.5740 172.8520 196.8851 205.6814 220.1012 229.1944 246.4272 256.4463 273.0495 291.8093 298.8613 341.6933 355.8645 371.6547 393.7989 401.4144 437.1392 439.6318 454.1217 484.5883 516.9351 539.7375 543.7008 584.8765 607.5914 642.5355 665.7049 677.4987 708.1154 717.4472 719.0922 768.8266 797.4525 824.3224 832.6974 834.5933 846.1938 851.0133 867.3999 877.3859 898.8072 919.3364 939.8151 954.3556 973.2624 976.7889 983.0204 996.7505 1019.6035 1025.3313 1030.6674 1043.9192 1056.6409 1072.6346 1077.6015 1084.7965 1113.9255 1125.3213 1128.3097 1140.1946 1147.6700 1158.9721 1166.3307 1175.2116 1184.7672 1195.2854 1211.8098 1212.8639 1230.8319 1242.7652 1243.8905 1250.9579 1258.9185 1266.7480 1283.4839 1288.4905 1303.9421 1312.7519 1315.5395 1323.3066 1334.1252 1335.6859 1341.8330 1353.0082 1360.3947 1371.2914 1382.5055 1393.6321 1401.2322 1414.9211 1458.5301 1460.7408 1466.7112 1470.7996 1471.3512 1473.0808 1478.5838 1486.6519 1488.1024 1490.0079 1621.9633 1623.6142 2896.7882 2904.9494 2925.7986 2953.1876 2956.2397 2959.0303 2971.7015 2986.0038 2989.7637 2990.6478 2996.5125 3005.9833 3014.4206 3030.2775 3035.7177 3042.7597 3045.3419 3069.3303 3084.8247 3096.8574 3105.9396 3153.3798 3179.6332 3571.3231 4.0182 4.7881 2.7945 3.5212 4.1553 2.1487 2.5799 1.9651 2.3636 3.2577 2.0505 4.2682 1.2053 3.0601 2.8168 2.9811 3.8032 3.9369 2.5422 3.0608 3.9358 3.7166 2.9131 4.2485 3.9979 2.4680 3.5646 3.4724 3.8674 2.9917 2.7495 7.0747 3.4475 8.4112 3.3010 5.2806 2.6431 4.1900 3.3870 1.9072 1.5978 4.7608 2.5362 2.0022 1.5225 1.5815 1.8573 2.0658 2.3697 2.0161 4.4111 2.4155 3.0698 2.0693 2.1240 1.8414 3.2835 2.4708 2.6134 1.5007 2.7261 1.7889 2.1685 1.6027 1.1028 2.1247 1.9972 1.5716 1.3521 2.1710 1.2572 1.8827 1.4578 1.3515 1.5630 1.4950 1.3530 1.6402 2.1179 1.6010 1.3926 1.3191 1.3810 1.5605 1.3545 1.5540 1.5126 1.3679 1.4658 1.4657 1.2841 1.5374 1.3340 1.3494 5.5568 4.7496 1.0713 1.1925 1.0818 1.0820 1.0936 1.7077 1.0843 1.4764 1.0629 1.0777 7.9091 9.7923 1.0805 1.0796 1.0841 1.0649 1.0648 1.0760 1.0688 1.0601 1.0622 1.0593 1.0376 1.0620 1.0936 1.0955 1.1011 1.1022 1.1025 1.1041 1.0977 1.0990 1.1086 1.0924 1.0910 1.0662 0.0016 0.0084 0.0129 0.0221 0.0292 0.0191 0.0313 0.0346 0.0540 0.0812 0.0585 0.1321 0.0431 0.1186 0.1237 0.1496 0.2001 0.2708 0.1897 0.2491 0.3596 0.3528 0.3280 0.4838 0.4858 0.3415 0.5612 0.5960 0.6736 0.6030 0.5980 1.7209 0.9001 2.2747 0.9752 1.6015 0.8053 1.4592 1.2691 0.7636 0.6528 1.9538 1.0700 0.8543 0.6749 0.7173 0.8840 1.0287 1.2332 1.0819 2.4618 1.3579 1.7477 1.2113 1.3010 1.1406 2.0551 1.5864 1.7191 1.0173 1.8651 1.2403 1.5853 1.1958 0.8272 1.6275 1.5499 1.2438 1.0837 1.7666 1.0397 1.5848 1.2613 1.1714 1.3951 1.3604 1.2334 1.5123 1.9776 1.5137 1.3516 1.2903 1.3834 1.5844 1.3812 1.6034 1.5862 1.4378 1.5550 1.5808 1.4002 1.7034 1.5023 1.5441 6.4283 5.6024 1.3428 1.4992 1.3711 1.3791 1.3949 2.1833 1.3967 1.9225 1.3867 1.4098 12.2591 15.2090 5.3420 5.3678 5.4679 5.4719 5.4829 5.5506 5.5608 5.5688 5.5941 5.5820 5.4894 5.6537 5.8547 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71.5766 30.1647 21.6390 34.5700 6.6989 4.1868 3.2668 8 8 8 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 -0.03 0.02 -0.08 0.03 0.02 -0.12 0.03 0.02 -0.09 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.06 0.00 -0.03 0.11 0.01 -0.01 -0.08 0.01 -0.03 0.14 -0.01 0.00 -0.12 0.00 0.00 0.20 0.00 0.00 -0.17 0.02 -0.02 0.07 -0.13 0.09 0.03 0.01 -0.02 0.08 -0.01 -0.03 0.13 0.00 -0.02 0.09 0.01 0.00 0.01 0.01 -0.01 0.04 0.02 0.01 -0.04 0.02 0.00 -0.02 0.05 0.02 -0.16 0.07 -0.07 0.00 -0.06 0.00 0.06 0.00 -0.09 0.11 0.08 -0.07 -0.07 0.07 -0.09 0.13 -0.01 0.00 0.18 0.04 -0.03 -0.16 -0.07 0.04 -0.13 -0.06 0.08 0.22 0.02 -0.04 0.29 -0.07 0.04 -0.21 0.05 -0.03 -0.24 0.01 -0.01 0.04 0.07 -0.02 0.07 -0.15 0.10 0.04 -0.16 0.11 0.10 -0.16 0.11 -0.05 -0.05 -0.09 0.14 0.00 -0.01 0.19 -0.01 0.00 -0.15 0.02 0.00 -0.01 0.01 -0.01 0.05 0.01 0.06 -0.22 0.11 -0.01 -0.19 0.03 0.01 0.19 0.01 0.04 -0.17 -0.04 -0.03 0.21 0.02 0.01 0.02 0.00 -0.02 -0.08 0.00 0.00 -0.10 0.00 0.00 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