Gaussian 09 GINC-KIMIK2063 CBGUSER 000039051 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:26,13,17,18,19,25,24,22,23,20,21,14,15,12,8,5,11,7,10,6,4,16,9,3,2,1/E:(3,4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:55OO1NCCC3C3CCC3C3C3CC3C3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;;s9;s4;s6s10;s5;s7;s10s14;s1s2s3;s9;s9;s9;s11;s11;s20;s21;s22s23;s1;s25;s4;s5;s8;s8;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11058.inp" -scrdir="/scratch/" chk=000039051.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039051 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 16 16 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 16 25 16 5 8 16 5 6 11 27 13 28 7 12 8 14 29 30 10 17 18 19 12 15 20 21 31 32 33 34 15 35 36 37 38 39 40 41 42 43 44 45 22 46 23 47 24 48 24 49 50 26 51 52 53 54 55 1.3705 1.432 1.2295 1.4714 1.4685 1.4031 1.5491 1.5166 1.5268 1.1006 1.5352 1.0977 1.4046 1.4048 1.506 1.4035 1.0967 1.096 1.4911 1.5651 1.5603 1.5603 1.394 1.3913 1.3899 1.3898 1.0853 1.0955 1.095 1.0948 1.3944 1.0874 1.0862 1.0963 1.0962 1.0968 1.0965 1.0962 1.0956 1.0964 1.0955 1.0962 1.3947 1.0864 1.395 1.085 1.3947 1.0861 1.3949 1.0861 1.086 1.5139 1.0956 1.0958 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 16 5 5 8 5 5 5 6 6 11 3 3 3 4 4 13 4 4 7 6 6 8 3 3 3 7 7 29 10 10 10 17 17 18 9 9 12 4 4 20 6 6 10 5 5 5 32 32 33 7 7 15 10 10 14 1 1 2 9 9 9 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 11 11 22 11 11 23 20 20 24 21 21 24 22 22 23 1 1 1 26 26 51 25 25 25 53 53 54 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 8 16 16 6 11 27 11 27 27 4 13 28 13 28 28 7 12 12 8 14 14 7 29 30 29 30 30 17 18 19 18 19 19 12 15 15 20 21 21 10 31 31 32 33 34 33 34 34 15 35 35 14 36 36 2 3 3 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 26 51 52 51 52 52 53 54 55 54 55 55 116.1088 117.8197 119.6605 121.8687 112.4173 111.2148 107.0354 112.8811 106.1989 106.6109 111.5471 110.2715 108.3444 112.1719 108.6374 105.6112 120.8153 119.7274 119.4526 121.9607 119.3262 118.7119 115.2527 106.5862 108.6283 109.2961 108.8407 108.0068 115.4123 111.2792 111.2645 105.4077 105.4186 107.5365 120.0418 120.0443 119.9138 119.6291 119.6357 120.7353 120.6389 117.2368 122.1242 110.5676 110.6886 112.1428 107.8817 107.4039 107.9888 120.7135 120.1264 119.1601 119.9529 121.6056 118.4414 123.0706 112.5231 124.4059 111.5048 111.5153 111.0823 108.619 106.95 106.9477 110.779 111.343 111.9303 107.8889 107.5531 107.1444 110.7891 111.935 111.3321 107.5563 107.8812 107.1448 119.6361 121.0198 119.3439 119.6182 122.4996 117.8745 120.0032 120.005 119.9918 120.0068 120.0149 119.9779 120.0004 120.0033 119.9962 109.01 109.4507 109.4401 109.7405 109.7322 109.4526 110.9623 110.5902 110.5948 108.8585 108.8537 106.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 8 8 8 16 16 16 5 5 5 16 16 16 5 5 8 8 6 6 6 11 11 11 27 27 27 5 5 11 11 27 27 5 5 6 6 27 27 3 3 3 4 4 4 28 28 28 4 4 12 12 4 4 7 7 6 6 6 14 14 14 6 6 8 8 17 17 18 18 19 19 10 10 10 18 18 18 19 19 19 10 10 10 17 17 17 19 19 19 10 10 10 17 17 17 18 18 18 9 9 15 15 9 9 12 12 4 4 21 21 4 4 20 20 7 7 35 35 11 11 46 46 11 11 47 47 20 20 48 48 21 21 49 49 1 1 1 51 51 51 52 52 52 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 16 16 25 25 25 5 5 5 5 5 5 8 8 8 8 8 8 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 12 12 12 12 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 15 15 15 15 20 20 20 20 21 21 21 21 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 2 3 26 51 52 4 13 28 4 13 28 7 29 30 7 29 30 1 2 1 2 3 13 28 3 13 28 3 13 28 7 12 7 12 7 12 20 21 20 21 20 21 32 33 34 32 33 34 32 33 34 8 14 8 14 10 31 10 31 3 29 30 3 29 30 15 35 15 35 12 15 12 15 12 15 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 31 6 31 14 36 14 36 22 46 22 46 23 47 23 47 10 36 10 36 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 53 54 55 53 54 55 53 54 55 0.001 -179.7546 -179.9957 59.9689 -59.9768 -51.71 73.6261 -171.2421 137.3631 -97.3009 17.8309 29.7988 -91.649 152.197 -159.4867 79.0655 -37.0884 170.3 -9.4518 -0.248 -179.9997 46.0838 -78.1906 165.4424 -81.6005 154.125 37.758 162.3171 38.0427 -78.3243 -22.2539 158.5333 104.5426 -74.6702 -138.9883 41.7989 -89.9706 89.9983 142.5967 -37.4344 26.3725 -153.6586 56.2598 175.7495 -63.5815 -178.76 -59.2703 61.3987 -60.584 58.9056 179.5747 0.6323 -179.7683 179.8472 -0.5534 179.6182 -0.4716 0.3946 -179.6952 -3.0877 116.8826 -125.3722 177.3105 -62.7191 55.0261 0.3875 -179.7099 179.9999 -0.0974 0.124 -179.9486 120.1704 -59.9022 -119.9254 60.002 60.7571 -60.8567 179.9482 -62.4522 175.934 56.7389 -176.0442 62.342 -56.8531 -58.3022 -178.3685 61.731 67.5027 -52.5636 -172.4641 179.6078 59.5415 -60.3589 58.3197 -61.7277 178.3758 -67.4835 172.4692 52.5726 -179.5813 60.3714 -59.5252 179.8692 -0.0365 -0.0583 -179.9639 179.9577 -0.0054 -0.1148 179.9221 179.9884 0.1438 0.0198 -179.8248 -179.98 -1.0135 -0.0115 178.955 -0.0516 179.9127 -179.9551 0.0091 -0.0163 -179.947 179.8309 -0.0997 -0.0004 179.7575 -179.0143 0.7436 0.0046 -179.9198 179.9353 0.0108 0.0037 179.9282 -179.7542 0.1703 179.9887 -59.1015 59.0818 -60.155 60.7548 178.9381 60.1503 -178.9399 -60.7566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19613 LenP2D= 59866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.81D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00230 0.00236 0.00249 0.00299 0.00561 0.00565 0.00583 0.00885 0.00977 0.01253 0.01291 0.01393 0.01486 0.01577 0.01651 0.01666 0.02077 0.02089 0.02100 0.02103 0.02150 0.02156 0.02158 0.02160 0.02167 0.02175 0.02178 0.02185 0.02192 0.02206 0.03552 0.04262 0.04537 0.05050 0.05141 0.05279 0.05305 0.05370 0.05381 0.05419 0.05425 0.05505 0.05514 0.05526 0.05574 0.05650 0.05668 0.05693 0.05817 0.05975 0.06451 0.06657 0.06754 0.06852 0.10111 0.10606 0.11055 0.11877 0.13564 0.14989 0.15182 0.15342 0.15599 0.15769 0.15958 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.16069 0.16138 0.16233 0.16454 0.17463 0.20365 0.21321 0.21998 0.22002 0.22454 0.22886 0.23292 0.23578 0.24095 0.24723 0.24784 0.24958 0.25133 0.25756 0.26508 0.26785 0.26889 0.28288 0.28855 0.29523 0.29958 0.30649 0.30861 0.31165 0.33306 0.33626 0.33805 0.33942 0.34037 0.34058 0.34076 0.34085 0.34098 0.34104 0.34110 0.34119 0.34161 0.34165 0.34181 0.34196 0.34228 0.34237 0.34261 0.34284 0.34389 0.34610 0.34840 0.35130 0.35175 0.35233 0.35264 0.35272 0.35282 0.35373 0.35417 0.36263 0.38129 0.40665 0.41903 0.42300 0.42857 0.44561 0.45546 0.46077 0.46266 0.46314 0.46776 0.47123 0.47183 0.49878 0.51155 0.89000 RFO step: Lambda=-8.97923790D-08. 1 2 3 0.00167899 0.00000164 0.00000000 0.00000046 0.00000021 0.00000021 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 R51 R52 R53 R54 R55 R56 R57 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 A100 A101 A102 A103 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 2.66962 2.81524 2.38387 2.80208 2.78680 2.60879 2.95419 2.88721 2.90265 2.09572 2.92233 2.08445 2.67367 2.68152 2.87926 2.67899 2.10161 2.08467 2.92347 2.92965 2.94588 2.94575 2.66954 2.69162 2.68103 2.67858 2.06983 2.08655 2.08878 2.08764 2.65585 2.07459 2.07115 2.08939 2.08973 2.08936 2.08885 2.09086 2.08778 2.08904 2.08788 2.09077 2.66836 2.07485 2.67037 2.07006 2.67241 2.07121 2.67136 2.07150 2.07096 2.88368 2.08822 2.08812 2.08894 2.08579 2.08573 1.99960 2.06791 2.07252 2.13606 1.92940 1.93750 1.85384 1.97917 1.88730 1.87059 1.90256 1.94617 1.84410 1.96403 1.90190 1.90079 2.10723 2.09115 2.08475 2.13950 2.07234 2.07132 1.96899 1.92369 1.88448 1.90641 1.92451 1.85213 1.96280 1.90636 1.90938 1.88881 1.88966 1.90607 2.14797 2.09143 2.04378 2.08280 2.13110 2.06862 2.13794 2.05272 2.09249 1.92202 1.92246 1.95445 1.88521 1.89547 1.88242 2.11411 2.08242 2.08664 2.11337 2.09414 2.07567 2.14749 1.93922 2.19647 1.95010 1.95062 1.91176 1.89143 1.87864 1.87851 1.93412 1.92323 1.94897 1.89039 1.88209 1.88310 1.93465 1.95031 1.92288 1.88221 1.88999 1.88177 2.11179 2.08400 2.08739 2.10598 2.08610 2.09101 2.09462 2.09325 2.09531 2.10032 2.08990 2.09297 2.08501 2.09859 2.09957 1.86006 1.89547 1.89631 1.96223 1.96233 1.88553 1.91577 1.93630 1.93625 1.89100 1.89077 1.89253 -0.03703 3.10723 -3.13003 1.03532 -1.01160 -1.01228 1.16668 -3.05395 2.25045 -1.85378 0.20878 0.55963 -1.57650 2.69082 -2.70776 1.43929 -0.57658 3.09976 -0.03907 0.08428 -3.05455 0.90201 -1.26646 2.90658 -1.31011 2.80460 0.69447 2.94537 0.77690 -1.33323 -0.45166 2.70097 1.73710 -1.39345 -2.47427 0.67836 -1.52217 1.57940 2.57659 -0.60502 0.49518 -2.68643 0.99683 3.07431 -1.11413 3.14103 -1.06468 1.03006 -1.03138 1.04609 3.14084 0.00815 -3.13958 3.13875 -0.00898 3.13011 -0.00306 -0.00058 -3.13376 -0.02982 2.11597 -2.13833 3.11790 -1.01949 1.00940 0.01237 -3.13442 -3.13512 0.00128 -0.00295 3.13973 2.09435 -1.04616 -2.10337 1.03931 1.05726 -1.06561 3.13733 -1.05015 3.11017 1.02992 -3.11416 1.04615 -1.03409 -1.06545 3.12569 1.03316 1.07671 -1.01534 -3.10787 3.13023 1.03818 -1.05435 1.06303 -1.03699 -3.12849 -1.08152 3.10165 1.01015 -3.13451 1.04865 -1.04284 -3.13374 -0.00075 0.00680 3.13979 3.13712 -0.00450 -0.00345 3.13811 3.09867 -0.04232 -0.00434 3.13785 -3.09599 0.05984 0.00590 -3.12145 -0.00612 3.13550 3.14067 -0.00089 -0.00001 3.14032 3.14098 -0.00188 -0.00314 3.14070 3.12418 -0.01517 0.00287 3.14109 -3.13746 0.00077 -0.00131 -3.13953 3.13803 -0.00019 -3.13688 -1.04751 1.05725 -1.06213 1.02724 3.13200 1.07046 -3.12336 -1.01859 -0.00005 -0.00010 0.00013 0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 -0.00025 -0.00029 -0.00029 -0.00038 -0.00042 -0.00042 -0.00031 -0.00035 -0.00035 0.00019 0.00019 0.00019 0.00030 0.00030 0.00030 0.00021 0.00020 0.00021 0.00011 0.00001 0.00004 -0.00005 -0.00009 -0.00010 -0.00003 -0.00003 -0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00005 0.00004 0.00008 0.00005 0.00003 0.00006 0.00003 0.00001 -0.00005 -0.00004 -0.00009 -0.00003 0.00002 -0.00001 0.00005 0.00004 0.00002 0.00008 0.00013 0.00011 0.00018 -0.00004 -0.00006 0.00001 -0.00017 -0.00032 0.00010 0.00003 -0.00008 -0.00005 0.00005 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00007 -0.00008 0.00009 -0.00002 0.00005 -0.00004 0.00009 -0.00006 -0.00003 0.00000 -0.00006 0.00001 0.00003 -0.00005 0.00007 0.00001 0.00006 -0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00004 -0.00005 0.00000 -0.00003 0.00004 0.00009 0.00001 -0.00007 -0.00003 0.00006 0.00004 0.00000 0.00006 -0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 -0.00018 0.00006 0.00002 0.00008 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00011 0.00008 0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00005 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00010 -0.00005 -0.00001 -0.00010 -0.00009 0.00002 0.00001 0.00000 0.00001 0.00005 -0.00010 0.00004 0.00042 0.00044 0.00047 -0.00035 -0.00045 -0.00042 -0.00016 -0.00026 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-0.00015 -0.00001 -0.00011 -0.00008 0.00007 0.00012 0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00003 -0.00012 0.00005 0.00004 0.00010 -0.00003 -0.00001 -0.00006 0.00004 0.00003 0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00014 0.00010 0.00000 -0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00002 0.00000 0.00002 0.00007 0.00011 0.00013 -0.00006 -0.00001 -0.00023 -0.00014 0.00001 -0.00001 0.00001 0.00001 0.00012 -0.00014 -0.00009 0.00080 0.00077 0.00091 -0.00091 -0.00109 -0.00098 -0.00144 -0.00161 -0.00151 0.00135 0.00151 0.00139 0.00189 0.00205 0.00194 0.00065 0.00070 0.00012 0.00018 0.00000 0.00008 -0.00002 0.00009 0.00018 0.00008 0.00012 0.00021 0.00011 0.00026 0.00028 0.00015 0.00017 0.00013 0.00015 0.00126 0.00121 0.00136 0.00131 0.00132 0.00127 -0.00017 -0.00015 -0.00026 -0.00041 -0.00040 -0.00050 -0.00026 -0.00025 -0.00035 0.00022 -0.00004 0.00020 -0.00006 0.00003 0.00000 0.00005 0.00002 -0.00099 -0.00108 -0.00098 -0.00073 -0.00082 -0.00073 0.00003 0.00003 -0.00022 -0.00021 -0.00043 -0.00031 -0.00042 -0.00030 -0.00044 -0.00032 0.00069 0.00074 0.00069 0.00080 0.00086 0.00080 0.00067 0.00073 0.00068 -0.00019 -0.00021 -0.00025 -0.00032 -0.00034 -0.00038 -0.00017 -0.00019 -0.00022 0.00004 0.00002 0.00001 0.00014 0.00012 0.00011 -0.00006 -0.00008 -0.00009 0.00011 0.00015 -0.00001 0.00003 -0.00014 -0.00012 -0.00003 0.00000 -0.00003 -0.00007 0.00002 -0.00002 0.00000 -0.00003 -0.00006 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00006 0.00006 0.00010 0.00006 0.00002 0.00008 0.00004 -0.00001 -0.00003 -0.00005 -0.00007 -0.00003 -0.00001 0.00002 0.00004 0.00010 0.00003 0.00018 0.00024 0.00017 0.00033 -0.00011 -0.00018 -0.00002 2.66947 2.81485 2.38404 2.80208 2.78667 2.60872 2.95428 2.88723 2.90267 2.09572 2.92238 2.08443 2.67368 2.68147 2.87934 2.67900 2.10167 2.08465 2.92355 2.92959 2.94593 2.94578 2.66959 2.69174 2.68112 2.67855 2.06987 2.08654 2.08874 2.08764 2.65579 2.07460 2.07118 2.08938 2.08973 2.08935 2.08883 2.09087 2.08776 2.08903 2.08785 2.09077 2.66829 2.07488 2.67038 2.07009 2.67246 2.07121 2.67132 2.07150 2.07097 2.88373 2.08828 2.08817 2.08896 2.08577 2.08572 1.99973 2.06772 2.07265 2.13617 1.92937 1.93744 1.85394 1.97915 1.88737 1.87054 1.90237 1.94626 1.84411 1.96395 1.90204 1.90084 2.10730 2.09114 2.08470 2.13946 2.07234 2.07137 1.96884 1.92374 1.88450 1.90634 1.92460 1.85219 1.96268 1.90626 1.90939 1.88893 1.88972 1.90610 2.14805 2.09151 2.04363 2.08267 2.13129 2.06855 2.13808 2.05273 2.09234 1.92202 1.92235 1.95437 1.88528 1.89559 1.88244 2.11413 2.08242 2.08662 2.11342 2.09409 2.07567 2.14747 1.93922 2.19649 1.95011 1.95056 1.91175 1.89142 1.87864 1.87859 1.93409 1.92320 1.94885 1.89044 1.88212 1.88320 1.93462 1.95030 1.92282 1.88224 1.89002 1.88181 2.11183 2.08398 2.08737 2.10602 2.08597 2.09111 2.09462 2.09324 2.09532 2.10033 2.08983 2.09302 2.08499 2.09859 2.09960 1.86013 1.89558 1.89645 1.96217 1.96232 1.88530 1.91563 1.93631 1.93624 1.89101 1.89078 1.89265 -0.03717 3.10715 -3.12922 1.03609 -1.01069 -1.01320 1.16559 -3.05493 2.24901 -1.85539 0.20728 0.56098 -1.57500 2.69221 -2.70587 1.44134 -0.57464 3.10040 -0.03837 0.08441 -3.05437 0.90201 -1.26638 2.90657 -1.31002 2.80478 0.69454 2.94550 0.77711 -1.33313 -0.45140 2.70125 1.73725 -1.39328 -2.47415 0.67850 -1.52091 1.58061 2.57795 -0.60371 0.49650 -2.68516 0.99667 3.07415 -1.11439 3.14062 -1.06508 1.02956 -1.03164 1.04585 3.14049 0.00837 -3.13962 3.13894 -0.00904 3.13015 -0.00306 -0.00053 -3.13374 -0.03081 2.11490 -2.13931 3.11717 -1.02031 1.00867 0.01239 -3.13438 -3.13534 0.00107 -0.00339 3.13942 2.09392 -1.04646 -2.10381 1.03899 1.05795 -1.06486 3.13802 -1.04935 3.11102 1.03072 -3.11349 1.04688 -1.03342 -1.06564 3.12547 1.03291 1.07639 -1.01569 -3.10825 3.13006 1.03799 -1.05458 1.06307 -1.03697 -3.12848 -1.08138 3.10176 1.01026 -3.13456 1.04858 -1.04293 -3.13363 -0.00060 0.00679 3.13981 3.13698 -0.00462 -0.00347 3.13811 3.09864 -0.04239 -0.00433 3.13783 -3.09599 0.05982 0.00584 -3.12153 -0.00611 3.13550 3.14068 -0.00090 0.00001 3.14038 3.14103 -0.00178 -0.00308 3.14072 3.12426 -0.01513 0.00286 3.14106 -3.13751 0.00069 -0.00134 -3.13954 3.13804 -0.00016 -3.13679 -1.04749 1.05743 -1.06189 1.02741 3.13233 1.07035 -3.12353 -1.01862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000013 0.007539 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611975e-07 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 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 16 25 16 5 8 16 5 6 11 27 13 28 7 12 8 14 29 30 10 17 18 19 12 15 20 21 31 32 33 34 15 35 36 37 38 39 40 41 42 43 44 45 22 46 23 47 24 48 24 49 50 26 51 52 53 54 55 1.4127 1.4898 1.2615 1.4828 1.4747 1.3805 1.5633 1.5278 1.536 1.109 1.5464 1.103 1.4148 1.419 1.5236 1.4177 1.1121 1.1032 1.547 1.5503 1.5589 1.5588 1.4127 1.4243 1.4187 1.4174 1.0953 1.1042 1.1053 1.1047 1.4054 1.0978 1.096 1.1057 1.1058 1.1056 1.1054 1.1064 1.1048 1.1055 1.1049 1.1064 1.412 1.098 1.4131 1.0954 1.4142 1.096 1.4136 1.0962 1.0959 1.526 1.105 1.105 1.1054 1.1038 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 16 5 5 8 5 5 5 6 6 11 3 3 3 4 4 13 4 4 7 6 6 8 3 3 3 7 7 29 10 10 10 17 17 18 9 9 12 4 4 20 6 6 10 5 5 5 32 32 33 7 7 15 10 10 14 1 1 2 9 9 9 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 11 11 22 11 11 23 20 20 24 21 21 24 22 22 23 1 1 1 26 26 51 25 25 25 53 53 54 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 8 16 16 6 11 27 11 27 27 4 13 28 13 28 28 7 12 12 8 14 14 7 29 30 29 30 30 17 18 19 18 19 19 12 15 15 20 21 21 10 31 31 32 33 34 33 34 34 15 35 35 14 36 36 2 3 3 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 26 51 52 51 52 52 53 54 55 54 55 55 114.5686 118.4823 118.7466 122.3871 110.5465 111.0104 106.2174 113.3982 108.1342 107.1768 109.0089 111.5076 105.659 112.5304 108.9711 108.9075 120.7356 119.8141 119.4473 122.5845 118.7366 118.6781 112.8148 110.2193 107.9727 109.229 110.2661 106.119 112.4602 109.2265 109.3992 108.2211 108.2694 109.2098 123.0698 119.8302 117.1 119.3354 122.1028 118.5233 122.4952 117.612 119.8911 110.1239 110.1488 111.9818 108.0143 108.6023 107.8546 121.1295 119.3139 119.5559 121.0874 119.9854 118.9272 123.042 111.1091 125.8487 111.7325 111.7625 109.5357 108.3712 107.6379 107.6309 110.8168 110.193 111.6675 108.3114 107.8356 107.8938 110.8475 111.7443 110.1729 107.8424 108.2884 107.8174 120.9969 119.4047 119.5984 120.6641 119.5249 119.806 120.0129 119.9346 120.0524 120.3394 119.7423 119.9182 119.4625 120.2405 120.2967 106.5738 108.6022 108.6508 112.4275 112.4333 108.0328 109.7654 110.9417 110.9389 108.3464 108.3332 108.434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 8 8 8 16 16 16 5 5 5 16 16 16 5 5 8 8 6 6 6 11 11 11 27 27 27 5 5 11 11 27 27 5 5 6 6 27 27 3 3 3 4 4 4 28 28 28 4 4 12 12 4 4 7 7 6 6 6 14 14 14 6 6 8 8 17 17 18 18 19 19 10 10 10 18 18 18 19 19 19 10 10 10 17 17 17 19 19 19 10 10 10 17 17 17 18 18 18 9 9 15 15 9 9 12 12 4 4 21 21 4 4 20 20 7 7 35 35 11 11 46 46 11 11 47 47 20 20 48 48 21 21 49 49 1 1 1 51 51 51 52 52 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 16 16 25 25 25 5 5 5 5 5 5 8 8 8 8 8 8 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 12 12 12 12 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 15 15 15 15 20 20 20 20 21 21 21 21 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 2 3 26 51 52 4 13 28 4 13 28 7 29 30 7 29 30 1 2 1 2 3 13 28 3 13 28 3 13 28 7 12 7 12 7 12 20 21 20 21 20 21 32 33 34 32 33 34 32 33 34 8 14 8 14 10 31 10 31 3 29 30 3 29 30 15 35 15 35 12 15 12 15 12 15 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 31 6 31 14 36 14 36 22 46 22 46 23 47 23 47 10 36 10 36 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 53 54 55 53 54 55 53 54 -2.1218 178.0313 -179.3372 59.3194 -57.9601 -57.9996 66.8456 -174.9785 128.9413 -106.2135 11.9624 32.0644 -90.3269 154.1725 -155.1435 82.4652 -33.0353 177.6029 -2.2388 4.829 -175.0127 51.6812 -72.563 166.535 -75.0637 160.692 39.79 168.7575 44.5133 -76.3887 -25.8783 154.7541 99.5288 -79.8388 -141.7653 38.8671 -87.214 90.4931 147.6277 -34.6652 28.3716 -153.9213 57.1143 176.1449 -63.8351 179.9676 -61.0017 59.0182 -59.094 59.9367 179.9566 0.4672 -179.8845 179.837 -0.5147 179.3422 -0.1754 -0.0335 -179.5511 -1.7088 121.2363 -122.5173 178.6427 -58.4123 57.8342 0.7086 -179.5889 -179.6291 0.0734 -0.1692 179.893 119.9972 -59.9407 -120.5144 59.5478 60.5767 -61.0547 179.7559 -60.1691 178.1994 59.01 -178.4283 59.9402 -59.2491 -61.0456 179.0887 59.1955 61.6908 -58.1749 -178.0681 179.3489 59.4832 -60.41 60.9072 -59.4153 -179.2491 -61.9664 177.7112 57.8774 -179.5941 60.0835 -59.7503 -179.5499 -0.0429 0.3895 179.8965 179.744 -0.2579 -0.1975 179.8007 177.5407 -2.4248 -0.2487 179.7857 -177.387 3.4288 0.3381 -178.8461 -0.3509 179.6509 179.9473 -0.0509 -0.0007 179.9268 179.9648 -0.1077 -0.1798 179.9491 179.0021 -0.869 0.1644 179.9712 -179.763 0.0438 -0.0752 -179.8819 179.7956 -0.0111 -179.7302 -60.0181 60.5759 -60.8558 58.8563 179.4503 61.3328 -178.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.6971 1.6576 0.6474 2.4590 -153.3419 -146.9542 -149.0302 8.0915 7.0049 3.2783 -3.5665 2.8213 0.7452 8.0915 7.0049 3.2783 13.4513 -42.8982 -1.1599 24.0404 55.8034 43.2632 22.1662 -20.6264 8.7288 -8.5291 -8785.1877 -3635.5793 -1446.4164 259.0704 179.7400 -90.2951 -7.5230 0.9183 -37.0136 -2198.3587 -1805.8322 -845.9331 27.0028 -13.8693 -9.3075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:26,13,17,18,19,25,24,22,23,20,21,14,15,12,8,5,11,7,10,6,4,16,9,3,2,1/E:(3,4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:55OO1NCCC3C3CCC3C3C3CC3C3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;;s9;s4;s6s10;s5;s7;s10s14;s1s2s3;s9;s9;s9;s11;s11;s20;s21;s22s23;s1;s25;s4;s5;s8;s8;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808633 0.1281533 0.1070959 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= 304 307 308 308 308 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19613 LenP2D= 59746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.17D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1097.02867930186 -1097.09195907014 -0.063279768276 -1097.41417795462 -0.322218884476 -1096.10929439960 1.304883555015 -1097.45254103534 -1.343246635740 -1097.58843410483 -0.135893069493 -1097.59047383790 -0.002039733062 -1097.59072586857 -0.000252030669 -1097.59082694287 -0.000101074304 -1097.59083282948 -0.000005886615 -1097.59080681806 0.000026011426 -1097.59081607854 -0.000009260478 -1097.59081221702 0.000003861514 -1097.59081673265 -0.000004515627 -1097.59081690749 -0.000000174843 -1097.59081690972 -0.000000002223 -1097.59081690980 -0.000000000085 -1097.59081690988 -0.000000000075 -1097.59081690986 0.000000000017 -1097.59081691 19 1.093236192181e+03 -7.285910964293e+03 2.729209289565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67671656e-01 6.52144024e-01 2.54725559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 7 6 6 6 6 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 1 1 1 1 1 -0.024057471 0.022195383 0.011153986 0.027814464 -0.031728031 -0.019644635 0.009226487 -0.006582451 0.012843298 -0.000688928 -0.001347763 -0.000230260 0.003714096 -0.001003088 -0.008675417 0.006563749 -0.001044199 -0.001484629 0.005318331 -0.004615834 -0.003264325 0.008326823 0.002354156 -0.002263063 -0.048137485 -0.009109191 0.001556433 -0.010502764 -0.015649449 -0.006287357 -0.007068308 0.027472890 -0.012803082 0.012493964 -0.000020581 -0.002973156 -0.001706907 0.004799672 -0.002346072 0.000910566 0.004573392 0.002034516 0.009327467 0.014064100 0.006089228 -0.044477573 0.005970358 -0.004215277 0.008835131 0.004616422 0.001510513 0.005427972 0.001778066 -0.000191882 0.005288231 0.001547846 0.000492878 0.000568725 -0.009849732 -0.006573918 0.004126161 0.000552761 0.016151544 0.001259430 -0.010824867 -0.005560476 0.001930314 0.000346870 0.009974375 0.001647874 -0.011055022 0.008156406 0.024629175 0.000160227 0.007125912 -0.008625301 0.005278222 0.001786832 0.000696313 -0.002008237 -0.006158777 0.004265276 -0.002855359 0.005772978 -0.001246048 0.012536656 0.000260064 0.004090550 0.002857723 0.003053945 -0.004647137 -0.004069875 -0.001125122 0.005924215 0.000951690 -0.001254415 -0.002431539 -0.003885724 -0.004759502 -0.005681045 0.004725996 0.000633311 0.003985258 0.005388613 0.002304350 -0.005492690 0.002833132 0.002164622 0.003521980 -0.005173626 0.002238798 0.002340253 -0.000855084 -0.006316787 -0.004962367 0.002816064 0.002102545 0.003201672 -0.004440808 0.002983261 -0.005808706 -0.001250996 -0.001974096 0.001982932 0.006034746 0.002963998 0.002028704 0.000154739 -0.006013786 0.002090875 0.006048708 0.002821962 -0.005434703 -0.002907405 0.001274966 -0.001278988 0.001177719 -0.007211924 -0.002734661 0.007740835 -0.001449052 0.000363221 -0.006345213 -0.002649787 0.000683453 0.000497110 0.006833302 0.000787694 -0.005769222 0.003897749 0.003886956 -0.003833242 -0.006091053 0.002901930 -0.007479612 -0.000955724 0.006379021 -0.000796003 0.000870352 0.000265920 0.005995385 -0.003040057 -0.001822560 -0.000968866 0.006461505 0.048137485 0.009061583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.60965223470 -1097.60968149117 -0.000029256470 -1097.60968142359 0.000000067577 -1097.60968158556 -0.000000161973 -1097.60968163134 -0.000000045778 -1097.60968163734 -0.000000006001 -1097.60968163761 -0.000000000264 -1097.60968163763 -0.000000000020 -1097.60968163769 -0.000000000060 -1097.60968164 9 1.091901503135e+03 -7.259331136559e+03 2.716806987521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787293 -18.728953 -14.026153 -10.027052 -9.946386 -9.938064 -9.936277 -9.919616 -9.913787 -9.913636 -9.911391 -9.909442 -9.908902 -9.903575 -9.900729 -9.900296 -9.899425 -9.899077 -9.898693 -9.897245 -9.895820 -9.890040 -9.885720 -9.882352 -9.881942 -9.881790 -0.991704 -0.909338 -0.863074 -0.786405 -0.771664 -0.743639 -0.728762 -0.695489 -0.688864 -0.673250 -0.669599 -0.666156 -0.626682 -0.617578 -0.613807 -0.605137 -0.583557 -0.551369 -0.549312 -0.536091 -0.533640 -0.517837 -0.492629 -0.476981 -0.467993 -0.452541 -0.449660 -0.434607 -0.420749 -0.413624 -0.407498 -0.405957 -0.401854 -0.388596 -0.385831 -0.383772 -0.378748 -0.377071 -0.374249 -0.368330 -0.364505 -0.357143 -0.349038 -0.347555 -0.346018 -0.345737 -0.334542 -0.333351 -0.330847 -0.325443 -0.317526 -0.313674 -0.311140 -0.309705 -0.305376 -0.298650 -0.292238 -0.291704 -0.287806 -0.282858 -0.278187 -0.270477 -0.236814 -0.225110 -0.219808 -0.213231 -0.210251 -0.209403 -0.194308 -0.038603 -0.037204 -0.030431 -0.025492 0.006292 0.056906 0.073254 0.081669 0.083747 0.092481 0.094290 0.098005 0.099525 0.103312 0.112862 0.113283 0.116951 0.121117 0.122159 0.126628 0.127138 0.136976 0.140186 0.142581 0.143348 0.147981 0.154198 0.154734 0.159169 0.161280 0.165542 0.166230 0.169498 0.169639 0.173902 0.176214 0.180605 0.182252 0.188147 0.194665 0.197328 0.197415 0.204385 0.210272 0.213003 0.214109 0.218369 0.219284 0.224800 0.232496 0.236448 0.238018 0.243637 0.251325 0.259948 0.267112 0.267591 0.271267 0.272568 0.275810 0.279383 0.282161 0.283852 0.291222 0.296723 0.301158 0.303444 0.307593 0.312311 0.314403 0.322513 0.326207 0.330962 0.337294 0.345665 0.347314 0.355734 0.360692 0.362622 0.368002 0.369878 0.379196 0.380790 0.383162 0.387705 0.392890 0.398538 0.400716 0.401187 0.410364 0.413781 0.418355 0.419905 0.426914 0.431281 0.438960 0.441055 0.449989 0.457488 0.467010 0.470565 0.475475 0.480520 0.486257 0.489159 0.496776 0.504139 0.511657 0.521842 0.524278 0.540668 0.545397 0.555820 0.563701 0.581055 0.582982 0.597121 0.603308 0.612191 0.621555 0.637762 0.642224 0.649888 0.653238 0.659606 0.682923 0.693941 0.713255 0.727171 0.746273 0.752018 0.761329 0.771060 0.782629 0.796501 0.815904 0.822829 0.841724 0.861308 0.871248 0.874349 0.890043 0.903632 0.908491 0.921579 0.927028 0.933526 0.937928 0.948137 0.952079 0.954353 0.967385 0.979387 0.997487 1.001431 1.029116 1.038995 1.040207 1.053139 1.066697 1.069531 1.077061 1.081940 1.088005 1.096179 1.102527 1.107892 1.115591 1.124088 1.130453 1.143400 1.152626 1.157374 1.161635 1.175954 1.179293 1.197035 1.215958 1.222735 1.246037 1.254117 1.265438 1.269714 1.284449 1.301187 1.316635 1.350744 1.368383 1.385920 1.450739 1.466129 1.478894 1.523081 1.544345 1.588610 1.697498 1.764655 22.323689 22.400481 22.412496 22.501221 22.538080 22.556132 22.567787 22.589333 22.597585 22.623438 22.623933 22.633136 22.636644 22.648593 22.656332 22.685897 22.701024 22.719711 22.724565 22.745038 22.767021 22.793385 22.829452 31.536589 41.533134 41.575262 29.116186 29.117592 22.045799 15.958301 15.959948 15.958509 15.956815 15.960408 15.955526 15.953397 15.953100 15.954750 15.954771 15.953848 15.953995 15.955714 15.955518 15.956314 15.954712 15.952483 15.954225 15.956622 15.956174 15.956565 15.956161 15.956614 2.397492 2.732267 1.940959 1.499330 1.474678 1.429706 1.463924 1.542128 1.533945 1.553990 1.596931 1.615139 1.598882 1.374863 1.336224 1.539477 1.539044 1.510795 1.395786 1.459078 1.580096 1.467255 1.436678 1.559913 1.309270 1.132238 1.236089 1.155010 1.160854 1.228219 1.308480 1.328518 1.235880 0.981843 1.223808 1.207863 1.725750 1.383009 1.169735 1.240600 1.218477 1.296394 1.420183 1.387463 1.126993 1.088968 1.327104 1.270884 1.182755 1.227995 1.053842 1.151712 1.183129 1.285225 1.190200 1.275970 1.933047 1.355137 1.413159 1.306937 1.432698 1.466146 2.246270 1.230792 1.166882 2.145784 1.409634 1.450591 1.836591 1.380642 1.437588 1.400947 1.483577 2.365798 2.086403 1.049741 1.487331 1.266372 1.500600 1.220454 1.182049 1.129363 1.561758 1.188797 1.271398 1.177215 1.146531 1.108910 1.194566 1.166642 1.232236 1.396663 1.327760 1.493471 1.353912 1.267272 1.172031 1.244610 1.279597 1.103990 0.997995 1.064937 1.193690 1.225010 0.981288 1.251265 1.581555 1.390324 1.196062 1.236008 1.265467 1.478537 1.443413 1.341153 1.285659 1.465262 1.467166 1.280189 1.365099 1.470793 1.454894 1.283448 1.680072 1.381303 1.323083 1.575349 1.440178 1.504620 1.458208 1.421535 1.391280 1.338423 1.318870 1.230492 1.432396 1.449899 1.705382 1.535279 1.487430 1.612353 1.817391 1.728602 1.658919 1.540576 1.486617 1.932812 1.905143 1.876647 1.913469 1.682495 1.966375 2.180557 1.796845 1.608753 1.185432 2.148228 2.103155 1.954044 1.664170 2.064718 2.309244 1.887411 2.411348 2.168187 2.166352 1.947975 2.273787 2.226784 2.149909 1.958705 2.099760 2.012939 2.090896 2.199951 2.095753 2.210204 2.310605 2.092073 2.276508 1.947830 1.984756 2.054838 1.922778 2.017451 1.997304 2.353363 2.068983 2.385913 2.549345 2.413526 2.613660 2.460511 2.243090 2.577862 2.076569 2.207917 2.431707 2.439361 2.353108 2.319652 2.413565 2.265543 2.396398 2.456187 2.472989 2.554490 2.589753 2.888308 3.008347 2.704069 2.713622 2.845548 2.790066 2.856187 2.888250 2.912698 2.916563 2.948124 2.984953 3.133297 2.941321 3.001939 2.852909 2.955205 2.954710 2.822211 2.813919 2.886826 2.719281 2.504650 2.726544 2.620305 2.637799 2.670621 2.857475 2.755266 2.683085 2.760665 2.736746 2.603798 2.784474 2.672157 2.756803 2.699150 2.935900 2.821075 2.696469 2.820559 2.744380 2.670443 2.674276 2.759224 2.793029 3.064607 3.088515 3.071058 3.279427 2.931447 3.015501 3.088738 3.011155 3.066267 3.089037 3.760114 5.102902 5.371641 57.408752 57.403254 57.398964 57.405362 57.413414 57.410594 57.406383 57.407027 57.403796 57.395655 57.389640 57.398292 57.400566 57.395345 57.388892 57.397438 57.398318 57.393024 57.405457 57.389871 57.398660 57.385103 57.391071 80.071981 105.848054 105.841497 1.091901503135D+03 PT8935.800S Mon May 8 10:37:21 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13224 0.85944 0.94017 0.87551 1.07272 1.19215 1.20820 0.24215 0.37094 0.38253 1.13244 0.85926 0.96760 0.84425 1.19372 1.09660 1.12313 0.34606 0.32090 0.38923 1.15912 0.83115 0.81022 0.70610 0.94717 1.05965 1.08928 0.09100 0.21780 0.27685 1.17422 0.81382 0.71416 0.72746 0.87796 0.88087 0.90643 0.07731 0.07403 0.14287 1.17433 0.81400 0.72882 0.59636 0.89907 0.88707 0.81627 0.08685 0.11188 0.02326 1.17432 0.81365 0.74700 0.44162 0.92591 0.88176 0.80048 -0.08002 -0.15526 0.14703 1.17430 0.81377 0.74911 0.41702 0.89777 0.90372 0.81860 -0.06743 -0.10422 0.15355 1.17421 0.81412 0.72915 0.65334 0.87094 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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 O O N C C C C 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 H H H H H -0.276049 -0.273177 -0.188330 -0.389126 -0.137910 0.303505 0.243801 -0.515704 0.098495 0.573127 0.508360 -0.630873 -0.732657 -0.419259 -0.467981 0.274614 -0.766956 -0.715675 -0.716208 -0.464583 -0.375034 -0.236972 -0.249855 -0.250164 -0.211579 -0.685350 0.210093 0.285281 0.241242 0.259132 0.271224 0.236540 0.219156 0.233878 0.237359 0.242496 0.224923 0.218164 0.225712 0.227371 0.212734 0.215243 0.224612 0.215754 0.212952 0.239496 0.249730 0.228382 0.227931 0.230739 0.221145 0.222600 0.215036 0.226380 0.226235 0.00000 -9.93806 -9.93628 -9.91962 -9.91379 -9.91364 -9.91139 -9.90944 -9.90890 -9.90358 -9.90073 -9.90030 -9.89943 -9.89908 -9.89869 -9.89724 -9.89582 -9.89004 -9.88572 -9.88235 -9.88194 -9.88179 -0.99170 -0.90934 -0.86307 -0.78640 -0.77166 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0.50995 0.27300 0.51105 0.25474 0.51674 0.25397 0.51785 0.25271 0.51143 0.26687 0.51171 0.27252 0.51140 0.26925 0.51049 0.26457 0.51104 0.28075 0.51324 0.27179 0.51067 0.26709 0.51321 0.27193 0.51104 0.28045 0.51708 0.25603 0.51625 0.24365 0.51648 0.26092 0.51653 0.26169 0.51617 0.25837 0.51358 0.26193 0.51337 0.26020 0.50763 0.28183 0.50905 0.26457 0.50915 0.26450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N C C C C 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 H H H H H -0.317861 -0.298301 -0.176837 -0.397331 -0.136950 0.331633 0.243867 -0.517608 0.117936 0.526360 0.486745 -0.641116 -0.721066 -0.413906 -0.437120 0.301191 -0.750569 -0.702016 -0.702727 -0.440400 -0.366154 -0.229279 -0.238685 -0.245197 -0.205290 -0.677531 0.216455 0.282004 0.234976 0.269103 0.260298 0.233829 0.217055 0.234212 0.229291 0.229435 0.221704 0.215770 0.219358 0.224947 0.208205 0.214966 0.222232 0.214852 0.208508 0.226890 0.240096 0.222599 0.221787 0.225459 0.224486 0.226427 0.210540 0.226382 0.226344 0.00000 -7.57765492e-01 6.15476772e-01 3.12826114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9260 1.5644 0.7951 2.6056 -153.2205 -147.3443 -149.5990 5.7528 8.7849 2.8647 -3.1659 2.7103 0.4556 5.7528 8.7849 2.8647 1.0591 -43.6047 6.3288 25.6175 43.5333 55.3530 21.3631 -21.7218 10.2596 -11.8653 -8902.1262 -3441.2783 -1587.4354 426.8353 143.0408 93.5993 38.9443 -49.9589 5.1196 -2187.9719 -1853.7973 -844.7749 31.8325 -26.7643 64.3944 0 -1097.6096816 4.601E-9 2.74E-5 -2.353762,2.015043,0.338719,4.2770551,6.5313633,2.1298245 C01 [X(C23H29N1O2)] -0.7577655 0.6154768 0.3128261 @ 0.000084538 -0.000041105 -0.000018020 0.000080929 -0.000079442 -0.000059583 0.000024234 -0.000001639 0.000061043 -0.000013064 -0.000019285 -0.000002908 0.000014200 -0.000009628 -0.000038068 -0.000002789 0.000004418 -0.000006580 -0.000003006 -0.000010388 0.000011551 0.000030742 -0.000008611 -0.000018870 -0.000076225 -0.000021225 -0.000002506 -0.000015609 -0.000049648 -0.000024717 -0.000015604 0.000065707 0.000010211 0.000046837 0.000033044 0.000011281 -0.000008501 0.000023296 -0.000027547 -0.000037212 -0.000004449 0.000006243 0.000070803 0.000037426 0.000003100 -0.000110408 0.000109885 0.000094976 0.000024326 0.000016868 0.000002326 0.000008023 0.000007214 0.000028522 0.000003271 0.000022741 -0.000008229 0.000014272 -0.000042025 0.000011608 0.000015867 -0.000033920 0.000026837 -0.000007943 0.000011127 -0.000019529 -0.000002910 -0.000012104 -0.000016169 0.000000963 0.000009971 0.000015918 -0.000128577 0.000027591 -0.000009718 -0.000019133 0.000023248 0.000015042 0.000002229 -0.000005346 0.000005921 0.000001374 0.000009072 -0.000003883 -0.000006903 0.000003362 -0.000013676 0.000005101 0.000005708 -0.000001996 -0.000012282 -0.000005709 -0.000002968 -0.000002819 -0.000009784 0.000004942 0.000006159 -0.000003173 0.000014394 -0.000001524 -0.000011248 0.000006034 -0.000000277 -0.000001733 0.000000493 -0.000002396 0.000001585 -0.000000041 -0.000004226 0.000004445 0.000000387 0.000006109 0.000003861 0.000003069 -0.000001200 -0.000001578 0.000000275 -0.000003293 0.000002790 -0.000006893 -0.000001694 -0.000001777 -0.000002925 0.000001856 -0.000010200 -0.000013378 -0.000000961 -0.000004207 0.000005251 -0.000001695 -0.000013089 -0.000004065 -0.000000072 -0.000001937 -0.000000697 -0.000003864 0.000001968 -0.000003202 -0.000007380 0.000007090 -0.000012024 0.000000333 0.000002169 0.000000542 -0.000000353 0.000006068 -0.000001036 -0.000000896 0.000001728 -0.000000383 0.000016312 -0.000008744 -0.000001763 0.000015724 -0.000011042 -0.000008024 0.000003906 -0.000004232 -0.000003172 0.000007302 -0.000007893 -0.000002992 0.000007409 -0.000007217 -0.000004405 322.25159999999977 AuxInfo=1/0/N:26,13,17,18,19,25,24,22,23,20,21,14,15,12,8,5,11,7,10,6,4,16,9,3,2,1/E:(3,4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:55OO1NCCC3C3CCC3C3C3CC3C3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;;s9;s4;s6s10;s5;s7;s10s14;s1s2s3;s9;s9;s9;s11;s11;s20;s21;s22s23;s1;s25;s4;s5;s8;s8;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000039051 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:26,13,17,18,19,25,24,22,23,20,21,14,15,12,8,5,11,7,10,6,4,16,9,3,2,1/E:(3,4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:55OO1NCCC3C3CCC3C3C3CC3C3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;;s9;s4;s6s10;s5;s7;s10s14;s1s2s3;s9;s9;s9;s11;s11;s20;s21;s22s23;s1;s25;s4;s5;s8;s8;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22625.inp" -scrdir="/scratch/" chk=000039051-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039051 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 16 16 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000056 0.048114 0.013410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.974306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2353.0129659167 318 740 318 95 95 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 55 55 55 1.00e+00 60 F C23H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:26,13,17,18,19,25,24,22,23,20,21,14,15,12,8,5,11,7,10,6,4,16,9,3,2,1/E:(3,4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,25.1/rA:55OO1NCCC3C3CCC3C3C3CC3C3C3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;;s9;s4;s6s10;s5;s7;s10s14;s1s2s3;s9;s9;s9;s11;s11;s20;s21;s22s23;s1;s25;s4;s5;s8;s8;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808633 0.1281533 0.1070959 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= 23005 NPrTT= 116073 LenC2= 19613 LenP2D= 59746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.17D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 305 305 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1097.07766110027 -1097.09609764887 -0.018436548604 -1097.40897748746 -0.312879838585 -1096.28496556442 1.124011923042 -1097.51110779734 -1.226142232921 -1097.60545709108 -0.094349293745 -1097.60881659753 -0.003359506446 -1097.60936517082 -0.000548573293 -1097.60947824907 -0.000113078246 -1097.60948522644 -0.000006977367 -1097.60963033166 -0.000145105224 -1097.60963958391 -0.000009252255 -1097.60963502527 0.000004558646 -1097.60964027416 -0.000005248894 -1097.60964049933 -0.000000225163 -1097.60964050173 -0.000000002401 -1097.60964050184 -0.000000000116 -1097.60964050188 -0.000000000040 -1097.60964050 18 1.091901787810e+03 -7.259331475558e+03 2.716807081329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.01D+02 6.36D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.03D+02 2.46D+00. 165 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 3.22D-01 3.80D-02. 165 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 7.92D-05 5.16D-04. 91 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.56D-08 9.35D-06. 8 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.41D-12 6.03D-08. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.77D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 762 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.050 12.195 261.297 -4.315 11.496 217.495 448.582 32.009 480.320 -3.312 56.446 404.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13519.700S Mon May 8 11:34:02 2017 -18.78729 -18.72895 -14.02615 -10.02705 -9.94639 -9.93806 -9.93627 -9.91962 -9.91379 -9.91363 -9.91139 -9.90943 -9.90890 -9.90358 -9.90073 -9.90029 -9.89943 -9.89908 -9.89869 -9.89724 -9.89582 -9.89004 -9.88572 -9.88235 -9.88194 -9.88179 -0.99170 -0.90934 -0.86307 -0.78640 -0.77166 -0.74364 -0.72876 -0.69549 -0.68886 -0.67325 -0.66960 -0.66615 -0.62668 -0.61758 -0.61381 -0.60514 -0.58356 -0.55137 -0.54931 -0.53609 -0.53364 -0.51784 -0.49263 -0.47698 -0.46799 -0.45254 -0.44966 -0.43461 -0.42075 -0.41362 -0.40750 -0.40596 -0.40185 -0.38860 -0.38583 -0.38377 -0.37875 -0.37707 -0.37425 -0.36833 -0.36450 -0.35714 -0.34904 -0.34755 -0.34602 -0.34574 -0.33454 -0.33335 -0.33085 -0.32544 -0.31753 -0.31367 -0.31114 -0.30970 -0.30538 -0.29865 -0.29224 -0.29170 -0.28781 -0.28286 -0.27819 -0.27048 -0.23681 -0.22512 -0.21980 -0.21323 -0.21025 -0.20940 -0.19431 -0.03860 -0.03721 -0.03043 -0.02549 0.00630 0.05691 0.07325 0.08167 0.08375 0.09248 0.09430 0.09801 0.09953 0.10331 0.11287 0.11329 0.11695 0.12112 0.12216 0.12663 0.12714 0.13698 0.14019 0.14258 0.14335 0.14798 0.15420 0.15474 0.15917 0.16128 0.16554 0.16623 0.16950 0.16964 0.17390 0.17621 0.18061 0.18225 0.18814 0.19466 0.19733 0.19742 0.20438 0.21027 0.21301 0.21411 0.21837 0.21930 0.22481 0.23250 0.23645 0.23803 0.24365 0.25133 0.25995 0.26712 0.26760 0.27126 0.27257 0.27582 0.27939 0.28216 0.28385 0.29122 0.29672 0.30116 0.30345 0.30760 0.31232 0.31438 0.32253 0.32621 0.33097 0.33730 0.34566 0.34730 0.35574 0.36068 0.36263 0.36801 0.36988 0.37918 0.38079 0.38317 0.38771 0.39290 0.39855 0.40072 0.40119 0.41037 0.41380 0.41836 0.41992 0.42691 0.43127 0.43896 0.44106 0.45000 0.45751 0.46701 0.47058 0.47548 0.48053 0.48625 0.48917 0.49678 0.50415 0.51167 0.52184 0.52427 0.54068 0.54540 0.55583 0.56373 0.58105 0.58299 0.59713 0.60331 0.61220 0.62154 0.63775 0.64222 0.64987 0.65326 0.65962 0.68291 0.69394 0.71326 0.72718 0.74630 0.75203 0.76134 0.77108 0.78261 0.79652 0.81589 0.82284 0.84172 0.86131 0.87126 0.87435 0.89005 0.90364 0.90849 0.92158 0.92703 0.93353 0.93792 0.94814 0.95208 0.95435 0.96739 0.97938 0.99749 1.00145 1.02914 1.03900 1.04022 1.05315 1.06670 1.06953 1.07706 1.08195 1.08801 1.09618 1.10253 1.10787 1.11559 1.12409 1.13046 1.14340 1.15263 1.15737 1.16163 1.17595 1.17930 1.19704 1.21597 1.22274 1.24603 1.25412 1.26543 1.26971 1.28446 1.30119 1.31664 1.35072 1.36840 1.38593 1.45074 1.46613 1.47890 1.52307 1.54433 1.58863 1.69750 1.76468 22.32369 22.40048 22.41250 22.50122 22.53808 22.55613 22.56779 22.58933 22.59759 22.62344 22.62393 22.63314 22.63664 22.64859 22.65633 22.68590 22.70103 22.71971 22.72457 22.74504 22.76702 22.79339 22.82946 31.53660 41.53314 41.57526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N C C C C 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 H H H H H -0.317872 -0.298354 -0.176940 -0.397449 -0.136747 0.331411 0.243946 -0.517692 0.118106 0.526444 0.486917 -0.641021 -0.721092 -0.413959 -0.437178 0.301343 -0.750606 -0.702064 -0.702853 -0.440431 -0.366132 -0.229303 -0.238750 -0.245193 -0.205285 -0.677511 0.216438 0.281974 0.234993 0.269115 0.260335 0.233829 0.217048 0.234204 0.229311 0.229422 0.221712 0.215772 0.219361 0.224944 0.208205 0.214953 0.222243 0.214863 0.208526 0.226924 0.240067 0.222614 0.221806 0.225453 0.224486 0.226418 0.210534 0.226376 0.226340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.317872 -0.298354 -0.176940 -0.181011 0.145227 0.331411 0.243946 -0.013584 0.118106 0.526444 0.486917 -0.380686 -0.036012 -0.184648 -0.207757 0.301343 -0.093761 -0.053962 -0.057220 -0.213507 -0.126065 -0.006689 -0.016944 -0.019740 0.245619 -0.014261 0.00000 -7.80301197e-01 -5.76712391e-01 -3.30990123e-01 2.96050423e+02 1.21953853e+01 2.61296534e+02 -4.31538498e+00 1.14955355e+01 2.17495012e+02 -9.6452 -1.8500 -0.0004 -0.0001 0.0006 4.4923 18.9983 22.5697 29.0852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5747 22.5014 28.8959 39.0463 44.6788 56.8985 74.8014 86.1167 89.3386 108.8685 126.5091 143.7284 168.6373 185.0298 198.1496 207.4312 215.6685 226.9632 232.2033 251.8680 253.0684 256.4308 270.4926 296.9829 312.1506 324.0570 339.6086 343.8967 368.8567 390.4333 403.2454 403.8061 434.0658 451.9164 456.5378 487.9772 519.8949 535.3344 547.6788 594.0077 610.7096 629.5405 663.5191 669.9791 693.6811 704.9795 727.5165 750.3400 755.0636 767.0816 801.5768 811.2806 822.7696 826.0019 834.9090 842.8972 851.3549 903.1516 911.8921 918.9310 921.7705 930.0643 942.4163 947.6920 956.2762 974.8471 976.0316 990.8300 992.5847 996.7646 1015.6871 1021.9757 1025.3796 1027.2755 1048.7207 1080.2623 1086.7743 1097.1700 1111.3497 1115.9411 1139.1594 1142.3633 1171.1287 1182.2750 1189.0318 1190.7625 1205.2277 1206.1038 1215.7385 1218.5793 1236.3593 1248.5288 1250.7831 1264.3660 1277.8402 1299.8709 1304.7577 1326.0305 1338.7313 1347.9170 1364.7035 1374.1739 1376.6202 1379.9793 1383.2613 1386.5865 1397.5000 1404.0884 1408.9482 1410.6261 1440.2414 1459.1191 1463.1174 1464.6504 1467.0950 1468.9628 1470.8439 1477.2342 1478.3678 1481.3163 1482.6183 1486.3178 1491.2314 1495.7996 1505.5452 1586.3389 1592.8023 1611.7751 1623.0305 1636.9672 2931.9653 2971.7539 2972.9109 2977.9022 2983.5147 2987.9493 2993.2340 3009.1292 3051.4061 3053.1951 3066.1045 3066.1857 3067.5025 3070.6537 3075.5424 3077.9846 3080.4187 3081.9196 3089.3661 3090.4492 3103.7748 3107.1154 3109.1062 3121.9788 3134.9873 3136.6874 3141.2522 3146.1228 3161.4760 4.0410 4.5908 3.7455 2.9691 2.7074 3.6791 3.8143 4.4535 3.4529 3.2062 3.3136 3.6777 2.4201 2.7690 1.4386 1.4413 1.5002 3.4881 2.3637 1.5264 1.2267 2.3045 4.3577 3.5839 1.0829 2.7413 3.6724 2.6401 3.7340 3.7127 2.7980 2.8043 4.1378 3.1757 3.2151 3.6909 3.3172 3.5575 3.4591 4.6471 5.9786 5.4996 5.6639 5.3919 9.9933 1.7144 2.8952 3.4356 3.5670 2.6459 1.0954 3.1283 2.3960 2.6084 1.8888 3.2278 1.2621 2.2177 1.8352 1.8621 1.6004 1.6429 1.2335 2.0565 1.4423 1.4050 1.9751 6.1126 1.3298 2.0833 2.0931 1.4056 1.3877 2.2240 3.5650 1.8121 2.0010 2.6738 2.1901 2.1538 1.4618 1.8594 1.0564 2.5534 1.7289 1.3342 2.7730 2.1883 1.8466 1.5338 2.3243 1.1587 1.6251 1.6284 2.8880 1.6767 1.9351 1.3134 1.4411 1.4245 1.5010 1.1949 1.2841 1.2810 4.3505 3.7171 1.2962 1.2674 2.2601 2.6262 2.1902 1.0509 1.0412 1.0493 1.0773 1.0579 1.0552 1.0547 1.0892 1.9255 1.1812 1.0510 1.0778 1.1302 2.0569 6.9539 6.0403 6.1111 6.5618 11.2996 1.0717 1.0349 1.0345 1.0357 1.0407 1.0773 1.0356 1.0581 1.0871 1.0876 1.1000 1.1065 1.1000 1.1006 1.0985 1.0994 1.0991 1.0982 1.0999 1.0985 1.1027 1.0874 1.0875 1.0857 1.0912 1.0930 1.0920 1.0954 1.1014 0.0008 0.0014 0.0018 0.0027 0.0032 0.0070 0.0126 0.0195 0.0162 0.0224 0.0312 0.0448 0.0405 0.0559 0.0333 0.0365 0.0411 0.1059 0.0751 0.0571 0.0463 0.0893 0.1879 0.1862 0.0622 0.1696 0.2495 0.1840 0.2993 0.3335 0.2681 0.2694 0.4593 0.3821 0.3948 0.5178 0.5283 0.6007 0.6113 0.9661 1.3138 1.2842 1.4692 1.4260 2.8332 0.5020 0.9028 1.1396 1.1982 0.9173 0.4147 1.2131 0.9557 1.0486 0.7758 1.3512 0.5390 1.0658 0.8991 0.9264 0.8012 0.8373 0.6455 1.0882 0.7771 0.7867 1.1086 3.5357 0.7719 1.2195 1.2722 0.8649 0.8597 1.3828 2.3101 1.2459 1.3924 1.8964 1.5938 1.5803 1.1177 1.4297 0.8537 2.1029 1.4401 1.1146 2.3732 1.8755 1.6081 1.3419 2.0933 1.0642 1.4979 1.5338 2.7785 1.6692 1.9410 1.3607 1.5217 1.5249 1.6470 1.3294 1.4337 1.4372 4.9046 4.2107 1.4916 1.4721 2.6435 3.0790 2.6767 1.3183 1.3133 1.3262 1.3662 1.3450 1.3450 1.3560 1.4025 2.4893 1.5298 1.3680 1.4122 1.4899 2.7470 10.3102 9.0288 9.3535 10.1841 17.8399 5.4278 5.3847 5.3872 5.4114 5.4579 5.6669 5.4667 5.6450 5.9639 5.9737 6.0926 6.1289 6.0981 6.1144 6.1221 6.1365 6.1448 6.1458 6.1848 6.1816 6.2590 6.1853 6.1939 6.2345 6.3187 6.3357 6.3484 6.3882 6.4857 0.0482 0.1146 0.0275 0.1232 0.5264 0.3572 0.1537 4.4370 0.8355 1.1719 3.7919 0.8761 0.0914 0.8031 0.5143 0.1869 1.4197 0.3709 0.9385 0.4827 0.4420 1.8022 2.7637 3.9996 0.5841 1.3932 5.5852 0.2322 6.1196 2.7278 1.1936 0.8117 1.6038 4.9078 2.8000 4.3519 1.1989 2.7925 16.6123 11.3349 1.0523 1.8419 0.1193 2.8171 19.5693 46.0876 13.2353 9.1239 28.6439 12.6011 2.8946 8.4411 11.1430 9.8159 11.9063 2.2943 0.3314 7.1819 2.4426 1.4521 6.6846 1.4061 0.9152 15.6647 2.3738 0.5427 10.7957 0.5950 0.4267 51.8329 8.4089 2.4937 0.2531 7.6032 267.1183 10.5386 9.3393 23.9100 3.5573 13.4764 4.8890 40.2842 0.0915 20.4540 8.8716 0.2650 10.0844 40.0319 97.0954 94.7892 24.3865 2.9102 14.9281 5.1289 35.9215 90.7441 104.7579 6.6764 9.7449 4.5277 5.3801 19.2786 21.9032 16.4619 3.3800 10.1791 46.8073 12.4853 51.2543 45.1920 7.4071 0.0852 12.8169 0.5072 4.1649 12.3580 15.1923 6.2810 14.9644 19.4703 8.1061 11.8784 10.3451 11.2299 29.8643 13.1252 1.7743 6.6363 23.8703 382.7391 37.6756 30.4401 32.3985 34.3250 13.2631 32.9579 22.3998 27.4972 3.5611 4.6266 2.8948 6.8533 5.8870 11.0513 139.2772 37.3292 39.2187 31.7560 22.3325 37.0795 47.5306 12.8333 10.0997 0.1313 17.9109 32.6990 5.1028 39.2604 25.0889 8 8 7 6 6 6 6 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 1 1 1 1 1 -0.04 0.01 -0.03 -0.02 0.06 -0.09 0.00 -0.03 0.07 0.01 -0.02 0.05 0.02 -0.01 0.05 0.01 -0.03 0.06 0.00 -0.05 0.10 -0.01 -0.07 0.15 0.04 0.04 -0.07 0.02 0.00 0.00 0.00 -0.03 0.04 0.02 0.00 0.01 0.04 0.03 0.08 0.00 -0.05 0.10 0.01 -0.03 0.06 -0.02 0.02 -0.02 0.04 0.05 -0.10 0.11 0.03 -0.09 -0.03 0.06 -0.10 -0.08 0.00 0.00 0.08 -0.07 0.05 -0.09 -0.01 -0.01 0.07 -0.08 0.04 -0.01 -0.05 0.01 -0.07 0.06 -0.12 -0.10 0.09 -0.15 0.01 -0.01 0.05 0.02 0.00 0.02 -0.03 -0.02 0.24 0.00 -0.17 0.17 0.03 0.02 -0.03 0.04 0.03 0.08 0.05 0.05 0.07 0.03 0.03 0.11 -0.01 -0.07 0.14 0.01 -0.02 0.06 0.08 0.03 -0.08 0.00 0.06 -0.09 0.05 0.07 -0.14 0.16 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