Gaussian 09 GINC-KIMIK2028 CBGUSER 000215717 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.2570999999997 0 1 AuxInfo=1/0/N:29,26,28,18,16,19,24,25,21,22,7,8,9,10,15,11,14,23,13,12,20,17,27,5,6,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:59OOOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s13;s13;s3s15;s16;s17s18;s2;s20;s20;;s21s23;s22s23;s3;s4s23;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s1;s18;s19;s21;s22;s24;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31320.inp" -scrdir="/scratch/" chk=000215717.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215717 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 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 R58 R59 R60 R61 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 28 28 28 29 29 29 12 45 14 20 17 26 27 7 8 11 9 10 13 9 30 31 10 32 33 34 35 36 37 12 38 39 14 40 15 16 41 42 17 43 18 44 19 19 46 47 21 22 24 48 25 49 24 25 27 50 51 52 53 54 28 29 55 56 57 58 59 1.4285 0.9844 1.4635 1.3704 1.3782 1.4479 1.2147 1.4993 1.4999 1.4949 1.493 1.493 1.4122 1.5425 1.1122 1.112 1.5421 1.1112 1.1126 1.1148 1.1134 1.1135 1.1145 1.5459 1.1112 1.1123 1.5379 1.1166 1.4088 1.4222 1.1026 1.1047 1.403 1.0862 1.3895 1.0861 1.4006 1.3995 1.0916 1.0804 1.4125 1.4016 1.3886 1.0868 1.3948 1.0849 1.4069 1.4062 1.4919 1.0914 1.0971 1.0938 1.0937 1.0974 1.5167 1.5236 1.1097 1.1096 1.0986 1.099 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 12 14 17 7 7 8 9 9 10 5 5 5 9 9 30 5 5 5 10 10 32 6 6 6 7 7 34 6 6 6 8 8 36 5 5 5 12 12 38 1 1 1 11 11 14 6 6 15 2 2 2 12 12 41 13 13 17 13 13 18 3 3 15 16 16 19 17 17 18 2 2 21 20 20 24 20 20 25 24 24 25 21 21 23 22 22 23 3 3 3 52 52 53 4 4 23 27 27 27 29 29 55 28 28 28 57 57 58 1 2 3 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 45 20 26 8 11 11 10 13 13 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 11 14 40 14 40 40 15 16 16 12 41 42 41 42 42 17 43 43 18 44 44 15 19 19 19 46 46 18 47 47 21 22 22 24 48 48 25 49 49 25 27 27 23 50 50 23 51 51 52 53 54 53 54 54 23 28 28 29 55 56 55 56 56 57 58 59 58 59 59 110.6141 118.3655 117.9662 109.8035 111.5608 111.233 111.2266 119.2325 119.1899 109.3406 112.8921 108.3407 109.6735 109.0231 107.4837 109.2586 108.4716 112.8542 109.2409 109.6653 107.275 109.4454 109.6988 111.0683 109.1563 110.0933 107.3374 109.2967 111.0313 109.7607 110.0714 109.2608 107.3861 106.8532 114.1446 111.5839 108.9861 109.3952 105.8218 109.2294 110.3375 102.9114 112.2241 111.6838 110.0624 120.4705 120.2895 119.0591 103.5327 108.4918 109.1005 112.0531 111.642 111.6296 118.8612 122.2118 118.9196 120.142 120.1294 119.7201 112.1579 125.1095 122.7318 121.7751 119.2857 118.939 117.4248 122.186 120.3892 112.7382 125.4424 121.8188 118.6805 119.5835 121.736 118.188 121.857 119.955 119.2731 123.3012 117.4255 120.7849 118.8435 120.3715 121.2544 119.974 118.7716 110.2706 110.2778 101.8686 111.8682 111.061 111.0694 120.4713 122.072 117.4565 111.8579 109.3961 109.5052 109.8619 109.8801 106.1771 111.281 111.2342 111.5854 106.167 108.1629 108.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 20 20 20 14 14 26 26 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 1 1 1 11 11 11 40 40 40 6 6 16 16 6 6 15 15 13 13 43 43 13 13 44 44 3 3 15 15 16 16 46 46 2 2 22 22 2 2 21 21 20 20 48 48 20 20 49 49 25 25 27 27 24 24 27 27 24 24 25 25 4 4 4 23 23 23 27 27 27 55 55 55 56 56 56 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 12 12 12 14 14 14 20 20 17 17 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 11 14 40 12 41 42 21 22 15 19 52 53 54 9 30 31 9 30 31 10 32 33 10 32 33 12 38 39 12 38 39 7 34 35 7 34 35 8 36 37 8 36 37 15 16 15 16 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 1 14 40 1 14 40 1 14 40 2 41 42 2 41 42 2 41 42 17 43 17 43 18 44 18 44 3 19 3 19 19 46 19 46 18 47 18 47 17 47 17 47 24 48 24 48 25 49 25 49 23 50 23 50 23 51 23 51 21 50 21 50 22 51 22 51 4 28 4 28 29 55 56 29 55 56 57 58 59 57 58 59 57 58 59 71.736 -52.0782 -169.4853 -179.4904 -60.3005 61.5112 179.0541 -1.2036 -179.8197 -0.1282 -61.9597 62.0791 -179.934 60.3941 -61.9841 179.0982 -175.8144 61.8073 -57.1104 -60.6404 -179.6363 61.6423 175.3769 56.3811 -62.3403 138.8565 -100.5915 19.319 -98.1639 22.3881 142.2986 58.5652 178.3028 -63.1997 -156.657 -36.9194 81.5781 -58.7704 62.8434 -178.5825 156.4349 -81.9512 36.6229 19.3679 -165.5664 161.3561 -23.5782 -58.6583 -178.7286 63.6912 65.6266 -54.4436 -172.0238 -176.9373 62.9924 -54.5878 59.0975 -63.0944 179.2168 177.6146 55.4226 -62.2661 -65.0794 172.7287 55.0399 161.1125 -76.194 47.9486 37.3183 160.0118 -75.8457 -77.9469 44.7465 168.8891 61.3152 -55.3952 178.5471 -60.7497 -177.4601 56.4822 174.2112 57.5008 -68.5569 174.2468 -4.753 -0.879 -179.8788 -174.3657 4.5711 0.7691 179.706 -179.6101 0.6899 -0.5769 179.7231 -0.4402 179.6878 -179.3814 0.7465 179.9915 0.0743 -0.3482 179.7346 0.2186 -179.8627 -179.9089 0.0098 179.8773 -0.174 0.1243 -179.9271 -179.7723 0.159 -0.0519 179.8794 -0.0544 -179.9717 179.9981 0.0808 -0.0911 179.8678 179.9762 -0.0649 -0.0834 179.8327 -179.9363 -0.0203 0.1587 -179.8007 -179.9797 0.0609 176.5384 -3.5998 -3.3171 176.5447 1.5898 -120.3705 123.6489 -178.2696 59.7701 -56.2106 60.0561 -58.1031 -179.0225 -178.2513 63.5895 -57.3299 -61.7878 -179.947 59.1335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 354 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 59 59 59 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= 27495 NPrTT= 139300 LenC2= 19075 LenP2D= 56753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.65D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00279 0.00385 0.00451 0.00491 0.00500 0.00557 0.00594 0.00722 0.00776 0.00804 0.00902 0.01066 0.01235 0.01591 0.01654 0.01805 0.01829 0.01917 0.01981 0.01987 0.02013 0.02020 0.02046 0.02051 0.02057 0.02069 0.02076 0.02088 0.02096 0.02119 0.02120 0.02136 0.02151 0.02168 0.02595 0.03342 0.03997 0.04186 0.04237 0.04386 0.04408 0.04678 0.04901 0.05339 0.05341 0.05469 0.05593 0.05605 0.05647 0.05787 0.05906 0.06028 0.06085 0.07416 0.07801 0.08740 0.08864 0.08957 0.08985 0.09080 0.09337 0.09585 0.09896 0.09941 0.10592 0.10857 0.12669 0.12938 0.13071 0.13310 0.14680 0.15776 0.15982 0.15987 0.15996 0.16000 0.16000 0.16001 0.16004 0.16006 0.16008 0.16016 0.16070 0.16100 0.16206 0.16574 0.16895 0.17026 0.17877 0.20369 0.21286 0.21909 0.21964 0.22011 0.22231 0.22407 0.22880 0.23063 0.23481 0.24022 0.24300 0.24545 0.25002 0.25004 0.25013 0.25430 0.25630 0.26709 0.27084 0.27572 0.28325 0.28929 0.29839 0.30243 0.30672 0.30775 0.30908 0.31988 0.32001 0.32226 0.32276 0.32309 0.32364 0.32392 0.32393 0.32416 0.32480 0.32636 0.32659 0.32722 0.32973 0.33244 0.33499 0.33688 0.33767 0.33820 0.33970 0.33979 0.34056 0.34332 0.34380 0.34411 0.34638 0.34671 0.35136 0.35185 0.35420 0.35568 0.35974 0.36740 0.38841 0.39910 0.40810 0.41231 0.41721 0.42136 0.43324 0.44283 0.44633 0.45010 0.45456 0.45901 0.46145 0.46838 0.48243 0.49828 0.50674 0.51981 0.53062 0.90004 RFO step: Lambda=-1.54683336D-08. 1 2 0.00042155 0.00000020 0.00000009 0.00000006 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 R58 R59 R60 R61 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 A104 A105 A106 A107 A108 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 2.77631 1.87642 2.80340 2.64023 2.66059 2.76513 2.39616 2.80193 2.80278 2.80105 2.78864 2.79989 2.68304 2.91033 2.11436 2.08875 2.90477 2.08899 2.11464 2.08548 2.10786 2.10638 2.07970 2.92888 2.10519 2.08989 2.89615 2.08742 2.68527 2.70660 2.09091 2.09060 2.67336 2.06442 2.65414 2.06671 2.67293 2.67586 2.07170 2.06536 2.68063 2.68292 2.65335 2.06794 2.65752 2.06643 2.69180 2.68442 2.83445 2.06859 2.06983 2.09329 2.09334 2.07906 2.89973 2.90629 2.09698 2.09674 2.08491 2.08479 2.08776 1.87030 2.07296 2.04840 1.91290 1.99028 1.97653 1.96858 2.08197 2.08223 1.93473 1.94572 1.90053 1.89527 1.89860 1.88788 1.92499 1.90956 1.93783 1.90234 1.90534 1.88298 1.93619 1.90182 1.94371 1.88748 1.90570 1.88745 1.93841 1.92305 1.91981 1.89770 1.90332 1.88041 1.94505 1.96762 1.90086 1.88205 1.89129 1.87429 1.93349 1.93534 1.82756 1.95603 1.91585 1.89069 2.11891 2.10551 2.05834 1.83819 1.90483 1.92540 1.93599 1.91634 1.94050 2.10849 2.13259 2.04172 2.09966 2.10534 2.07754 1.99513 2.17056 2.11740 2.12929 2.07612 2.07765 2.05308 2.13041 2.09970 2.01729 2.16685 2.09904 2.09116 2.07271 2.11931 2.07989 2.11278 2.09051 2.06532 2.14688 2.07098 2.11014 2.07141 2.10164 2.12083 2.10712 2.05524 1.94450 1.94440 1.83580 1.90975 1.91381 1.91429 2.10452 2.10785 2.07082 1.97532 1.89168 1.89343 1.92715 1.92769 1.84337 1.93550 1.93531 1.93027 1.86678 1.89691 1.89733 1.33642 -0.84698 -2.88251 -3.13718 -1.05771 1.07919 3.12604 -0.01880 -3.11432 0.01279 -1.08424 1.05382 3.12665 1.03524 -1.07834 3.12330 -3.01153 1.15807 -0.92347 -1.03989 -3.13228 1.07450 2.99927 0.90689 -1.16952 2.57846 -1.58551 0.49290 -1.50122 0.61800 2.69640 0.91849 2.99456 -1.20802 -2.78852 -0.71246 1.36815 -0.92982 1.17404 -3.03859 2.77729 -1.40204 0.66852 -0.06430 3.04503 2.47514 -0.69871 -0.96990 -3.05458 1.17868 1.17319 -0.91149 -2.96142 -3.05911 1.13939 -0.91054 0.98420 -1.13458 3.10265 3.08094 0.96215 -1.08380 -1.14944 3.01496 0.96901 2.97307 -1.13845 0.96327 0.80480 2.97647 -1.20499 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0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00005 0.00006 0.00007 -0.00023 -0.00026 -0.00022 0.00031 0.00034 -0.00011 -0.00008 0.00005 0.00003 0.00003 0.00006 0.00006 0.00006 -0.00024 -0.00024 -0.00024 -0.00003 -0.00002 -0.00004 0.00029 0.00030 0.00028 0.00058 0.00060 0.00061 0.00028 0.00030 0.00031 0.00020 0.00027 0.00026 -0.00061 -0.00055 -0.00055 -0.00014 -0.00007 -0.00004 0.00062 0.00069 0.00071 0.00041 0.00031 -0.00041 -0.00051 -0.00019 -0.00021 -0.00024 -0.00024 -0.00025 -0.00029 -0.00015 -0.00016 -0.00020 0.00010 0.00006 0.00001 0.00011 0.00006 0.00001 0.00012 0.00008 0.00002 -0.00004 -0.00006 -0.00006 0.00000 -0.00002 -0.00002 -0.00012 -0.00014 -0.00014 -0.00024 -0.00023 -0.00024 -0.00023 -0.00022 -0.00023 -0.00024 -0.00023 -0.00024 0.00000 0.00013 0.00010 0.00024 0.00002 0.00004 -0.00008 -0.00006 -0.00003 -0.00007 -0.00016 -0.00019 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00005 0.00003 -0.00002 0.00005 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00002 0.00006 -0.00003 -0.00005 -0.00003 -0.00011 -0.00013 -0.00012 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00001 2.77633 1.87644 2.80338 2.64028 2.66059 2.76513 2.39620 2.80202 2.80284 2.80118 2.78871 2.79996 2.68317 2.91028 2.11434 2.08874 2.90475 2.08898 2.11464 2.08547 2.10787 2.10639 2.07972 2.92884 2.10518 2.08988 2.89613 2.08742 2.68522 2.70657 2.09092 2.09059 2.67336 2.06442 2.65416 2.06671 2.67293 2.67585 2.07169 2.06536 2.68060 2.68293 2.65336 2.06794 2.65751 2.06643 2.69180 2.68443 2.83441 2.06859 2.06983 2.09329 2.09334 2.07905 2.89975 2.90628 2.09698 2.09675 2.08490 2.08478 2.08775 1.87032 2.07293 2.04835 1.91282 1.99014 1.97643 1.96847 2.08188 2.08199 1.93470 1.94568 1.90049 1.89530 1.89864 1.88792 1.92501 1.90956 1.93780 1.90233 1.90534 1.88300 1.93616 1.90180 1.94370 1.88755 1.90567 1.88746 1.93838 1.92306 1.91976 1.89777 1.90328 1.88044 1.94501 1.96758 1.90080 1.88211 1.89131 1.87435 1.93348 1.93533 1.82757 1.95602 1.91586 1.89068 2.11897 2.10540 2.05839 1.83815 1.90484 1.92541 1.93597 1.91634 1.94053 2.10847 2.13261 2.04173 2.09965 2.10532 2.07758 1.99514 2.17056 2.11739 2.12926 2.07615 2.07765 2.05311 2.13040 2.09968 2.01728 2.16685 2.09905 2.09116 2.07273 2.11930 2.07988 2.11280 2.09051 2.06533 2.14687 2.07099 2.11013 2.07140 2.10166 2.12083 2.10713 2.05523 1.94448 1.94440 1.83580 1.90974 1.91384 1.91429 2.10451 2.10783 2.07084 1.97531 1.89168 1.89339 1.92717 1.92772 1.84338 1.93549 1.93529 1.93026 1.86680 1.89692 1.89733 1.33646 -0.84692 -2.88244 -3.13741 -1.05797 1.07897 3.12635 -0.01846 -3.11444 0.01271 -1.08419 1.05385 3.12668 1.03530 -1.07828 3.12337 -3.01178 1.15784 -0.92371 -1.03992 -3.13230 1.07446 2.99957 0.90719 -1.16924 2.57904 -1.58491 0.49351 -1.50095 0.61829 2.69671 0.91869 2.99482 -1.20776 -2.78914 -0.71300 1.36760 -0.92996 1.17397 -3.03863 2.77790 -1.40135 0.66923 -0.06389 3.04534 2.47473 -0.69923 -0.97009 -3.05479 1.17844 1.17295 -0.91174 -2.96170 -3.05926 1.13923 -0.91073 0.98430 -1.13452 3.10266 3.08104 0.96222 -1.08378 -1.14932 3.01504 0.96904 2.97303 -1.13850 0.96322 0.80480 2.97646 -1.20501 -1.21901 0.95265 3.05437 0.99236 -1.06621 3.06524 -1.17826 3.04635 0.89461 2.98864 0.93006 -1.22167 3.09553 -0.07637 -0.01454 3.09675 -3.10609 -0.00337 0.00424 3.10695 -3.14061 0.01493 0.02976 -3.09788 0.00612 3.13045 -3.09721 0.02713 -3.13060 0.01303 -0.00441 3.13922 -0.00606 3.13352 -3.13038 0.00920 3.13881 -0.00220 0.00030 -3.14071 -3.13896 0.00151 -0.00073 3.13974 0.00050 -3.14132 3.14149 -0.00032 0.00036 -3.14045 -3.14012 0.00225 -0.00085 3.14097 3.13983 -0.00154 0.00042 3.14125 -3.14030 0.00053 -3.14045 0.00185 0.00023 -3.14067 0.00717 -2.13670 2.15298 -3.13513 1.00419 -0.98931 1.04035 -1.03093 -3.13708 -3.11877 1.09314 -1.01301 -1.08634 3.12556 1.01941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001676 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.333243e-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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 28 28 28 29 29 29 12 45 14 20 17 26 27 7 8 11 9 10 13 9 30 31 10 32 33 34 35 36 37 12 38 39 14 40 15 16 41 42 17 43 18 44 19 19 46 47 21 22 24 48 25 49 24 25 27 50 51 52 53 54 28 29 55 56 57 58 59 1.4692 0.993 1.4835 1.3972 1.4079 1.4632 1.268 1.4827 1.4832 1.4823 1.4757 1.4816 1.4198 1.5401 1.1189 1.1053 1.5371 1.1054 1.119 1.1036 1.1154 1.1146 1.1005 1.5499 1.114 1.1059 1.5326 1.1046 1.421 1.4323 1.1065 1.1063 1.4147 1.0924 1.4045 1.0937 1.4145 1.416 1.0963 1.0929 1.4185 1.4197 1.4041 1.0943 1.4063 1.0935 1.4244 1.4205 1.4999 1.0947 1.0953 1.1077 1.1077 1.1002 1.5345 1.5379 1.1097 1.1095 1.1033 1.1032 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 A108 12 14 17 7 7 8 9 9 10 5 5 5 9 9 30 5 5 5 10 10 32 6 6 6 7 7 34 6 6 6 8 8 36 5 5 5 12 12 38 1 1 1 11 11 14 6 6 15 2 2 2 12 12 41 13 13 17 13 13 18 3 3 15 16 16 19 17 17 18 2 2 21 20 20 24 20 20 25 24 24 25 21 21 23 22 22 23 3 3 3 52 52 53 4 4 23 27 27 27 29 29 55 28 28 28 57 57 58 1 2 3 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 45 20 26 8 11 11 10 13 13 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 11 14 40 14 40 40 15 16 16 12 41 42 41 42 42 17 43 43 18 44 44 15 19 19 19 46 46 18 47 47 21 22 22 24 48 48 25 49 49 25 27 27 23 50 50 23 51 51 52 53 54 53 54 54 23 28 28 29 55 56 55 56 56 57 58 59 58 59 59 107.1602 118.7719 117.365 109.6008 114.0345 113.2466 112.7911 119.2879 119.3032 110.8521 111.4815 108.8923 108.5908 108.7819 108.1677 110.2939 109.4097 111.0292 108.9963 109.1682 107.8869 110.9354 108.9662 111.3662 108.1446 109.1888 108.1428 111.0628 110.1824 109.9968 108.7302 109.0522 107.7398 111.4433 112.7365 108.9111 107.8335 108.3628 107.3887 110.7806 110.887 104.7117 112.0722 109.7698 108.3284 121.4045 120.6368 117.9339 105.3203 109.1385 110.3171 110.9242 109.7984 111.1827 120.8078 122.1883 116.9822 120.3017 120.6271 119.0343 114.3124 124.3642 121.3181 121.9992 118.9532 119.0404 117.6329 122.0633 120.3037 115.5824 124.1514 120.2659 119.8147 118.7578 121.4275 119.1689 121.0537 119.7774 118.3341 123.0072 118.6587 120.9018 118.6828 120.4153 121.5146 120.729 117.7564 111.4116 111.4057 105.1838 109.4205 109.6531 109.6808 120.5802 120.7708 118.649 113.1777 108.3853 108.4858 110.4175 110.4488 105.6172 110.896 110.8852 110.5961 106.9584 108.6849 108.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 20 20 20 14 14 26 26 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 1 1 1 11 11 11 40 40 40 6 6 16 16 6 6 15 15 13 13 43 43 13 13 44 44 3 3 15 15 16 16 46 46 2 2 22 22 2 2 21 21 20 20 48 48 20 20 49 49 25 25 27 27 24 24 27 27 24 24 25 25 4 4 4 23 23 23 27 27 27 55 55 55 56 56 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 28 28 12 12 12 14 14 14 20 20 17 17 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 11 14 40 12 41 42 21 22 15 19 52 53 54 9 30 31 9 30 31 10 32 33 10 32 33 12 38 39 12 38 39 7 34 35 7 34 35 8 36 37 8 36 37 15 16 15 16 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 1 14 40 1 14 40 1 14 40 2 41 42 2 41 42 2 41 42 17 43 17 43 18 44 18 44 3 19 3 19 19 46 19 46 18 47 18 47 17 47 17 47 24 48 24 48 25 49 25 49 23 50 23 50 23 51 23 51 21 50 21 50 22 51 22 51 4 28 4 28 29 55 56 29 55 56 57 58 59 57 58 59 57 58 76.5712 -48.5284 -165.1556 -179.7474 -60.6021 61.8332 179.1089 -1.0774 -178.4376 0.733 -62.1222 60.3796 179.1437 59.3148 -61.7842 178.9519 -172.5482 66.3528 -52.9111 -59.5816 -179.4664 61.5642 171.8456 51.9608 -67.0087 147.7349 -90.8428 28.2409 -86.0136 35.4087 154.4924 52.6256 171.5755 -69.2146 -159.7707 -40.8207 78.3891 -53.275 67.2675 -174.0982 159.1267 -80.3308 38.3035 -3.684 174.4675 141.8152 -40.0334 -55.5711 -175.0145 67.5334 67.2189 -52.2246 -169.6767 -175.2743 65.2822 -52.1699 56.3905 -65.0067 177.769 176.5246 55.1274 -62.0969 -65.858 172.7447 55.5205 170.3442 -65.2282 55.1915 46.1117 170.5393 -69.041 -69.8371 54.5906 175.0102 56.8722 -61.0762 175.639 -67.4963 174.5553 51.2705 171.2503 53.3018 -69.9829 177.3608 -4.3832 -0.839 177.417 -177.9671 -0.1954 0.2472 178.0188 -179.942 0.8594 1.7142 -177.4844 0.3501 179.3625 -177.4568 1.5556 -179.3681 0.7458 -0.2528 179.8611 -0.3492 179.539 -179.3607 0.5275 179.8392 -0.1271 0.0177 -179.9486 -179.8475 0.0868 -0.0421 179.8923 0.0287 -179.9837 179.9941 -0.0183 0.0207 -179.9347 -179.9145 0.1301 -0.0493 179.9633 179.898 -0.0895 0.0244 179.9811 -179.9252 0.0315 -179.9329 0.1025 0.0142 -179.9504 0.4124 -122.4212 123.3588 -179.6231 57.5434 -56.6766 59.61 -59.0652 -179.7393 -178.6901 62.6347 -58.0394 -62.243 179.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:29,26,28,18,16,19,24,25,21,22,7,8,9,10,15,11,14,23,13,12,20,17,27,5,6,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:59OOOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s13;s13;s3s15;s16;s17s18;s2;s20;s20;;s21s23;s22s23;s3;s4s23;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s1;s18;s19;s21;s22;s24;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2035479 0.0521341 0.0431955 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= 318 318 318 318 318 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 27495 NPrTT= 139300 LenC2= 19174 LenP2D= 56793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.01D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 317 317 317 317 317 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1302.59844734662 -1302.77193776882 -0.173490422200 -1302.97202902405 -0.200091255228 -1299.77956990893 3.192459115117 -1302.75556375165 -2.975993842717 -1303.06970419592 -0.314140444274 -1303.08443215717 -0.014727961249 -1303.08525101403 -0.000818856864 -1303.08571455019 -0.000463536152 -1303.08572974278 -0.000015192591 -1303.08551500862 0.000214734161 -1303.08552309108 -0.000008082463 -1303.08552024144 0.000002849638 -1303.08552442418 -0.000004182735 -1303.08552460130 -0.000000177120 -1303.08552460411 -0.000000002817 -1303.08552460422 -0.000000000109 -1303.08552460427 -0.000000000050 -1303.08552460 18 1.297640271239e+03 -8.152479259056e+03 2.994479320877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 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. -6.83789029e-01 -4.63085069e-01 -6.52210631e-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 56 57 58 59 8 8 8 8 7 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 1 0.019897285 -0.023581391 -0.002998409 -0.005462676 -0.011123027 -0.000988736 0.001478075 0.012466168 -0.005525564 0.008992752 0.046020588 0.060615832 -0.007216526 -0.001945770 -0.020285506 0.012211218 0.001781986 0.010002681 0.002131589 0.005719038 0.009937496 0.004292666 0.004312975 0.011761498 -0.005960568 -0.001524775 -0.009558685 -0.005654216 -0.004580271 -0.007073951 -0.001287815 0.005411274 0.010961356 -0.006257421 0.000648381 0.006520559 0.009019426 -0.005053007 -0.005307291 -0.008969727 -0.002357667 -0.000212311 -0.001116284 -0.007791124 0.003928643 0.004044126 -0.003453503 0.000746286 0.009103627 0.002401025 -0.001874357 -0.006895231 -0.006663365 0.005276574 -0.004167130 0.001919216 -0.000345845 0.002773908 -0.002377815 -0.014230423 0.001090279 0.002358238 0.001811889 -0.001066589 0.000376355 0.004755526 0.003115836 0.006551736 0.004100123 0.004542084 0.001269125 -0.011273380 -0.000052485 0.004498892 0.009723425 0.008963656 0.007653055 -0.005384417 -0.009390618 -0.042086597 -0.052481969 0.004942079 0.001781942 -0.009042232 0.002763505 0.005877751 0.002288013 -0.002222879 -0.002384325 -0.000934004 -0.001985943 -0.002543227 0.001357689 -0.000474144 0.002516075 -0.001077031 -0.000418030 0.001821416 -0.003149429 0.005342815 -0.008081170 0.003055856 0.000415074 -0.001429727 0.000378787 0.000962006 0.000578756 -0.000974348 0.008829487 0.004699004 -0.003322270 -0.002367000 -0.000946154 0.003481643 -0.002671443 0.000179679 0.004939748 -0.001966628 0.008415700 -0.006415426 -0.000935880 -0.002429134 0.003650926 -0.001937452 -0.001630296 0.002924429 -0.002210873 0.003936912 -0.000626620 -0.002342561 -0.002975080 0.001802405 0.002219375 0.004383078 -0.003273895 -0.001795657 -0.002375224 0.001397486 -0.008181533 0.002755903 0.000804672 -0.001629274 -0.003407337 -0.002684260 -0.002645518 -0.001976815 0.004622345 0.001132221 0.000741365 -0.001733437 0.000847446 0.000308245 -0.002170801 -0.008539493 -0.002720889 -0.002697679 -0.006350178 0.001199660 0.006832031 -0.007620268 0.003129696 0.000499665 -0.000327070 -0.001553020 0.000530912 -0.001839028 -0.000592332 0.000119984 0.002430421 -0.001055340 0.002424841 -0.002302710 0.002217065 0.000632544 0.002719889 0.000708081 -0.006243587 0.060615832 0.009437485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1303.10447793051 -1303.10444288900 0.000035041505 -1303.10491870576 -0.000475816755 -1303.10492553645 -0.000006830694 -1303.10492204107 0.000003495381 -1303.10492728711 -0.000005246037 -1303.10492742906 -0.000000141956 -1303.10492743383 -0.000000004762 -1303.10492743407 -0.000000000246 -1303.10492743416 -0.000000000085 -1303.10492743424 -0.000000000080 -1303.10492743 11 1.296658887788e+03 -8.125511500726e+03 2.981513611315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -18.813562 -18.784341 -18.762724 -18.747400 -14.012811 -14.002111 -9.985985 -9.983726 -9.964217 -9.962958 -9.956066 -9.945419 -9.940900 -9.932472 -9.929991 -9.929553 -9.928692 -9.926443 -9.926262 -9.921871 -9.920422 -9.920402 -9.920122 -9.906144 -9.901035 -9.891477 -9.890347 -9.888752 -9.881139 -0.989339 -0.959213 -0.941836 -0.932201 -0.875138 -0.839858 -0.792616 -0.760633 -0.725221 -0.708390 -0.705067 -0.695167 -0.688344 -0.678664 -0.673817 -0.644107 -0.625632 -0.607837 -0.594201 -0.592929 -0.573355 -0.553843 -0.546587 -0.535616 -0.527173 -0.503334 -0.500316 -0.489627 -0.482216 -0.460745 -0.447937 -0.443796 -0.436995 -0.434527 -0.431528 -0.426820 -0.419807 -0.415648 -0.411834 -0.411542 -0.406998 -0.405721 -0.402017 -0.391090 -0.387180 -0.384564 -0.375819 -0.373987 -0.364999 -0.362480 -0.355542 -0.350290 -0.344002 -0.336888 -0.333887 -0.329228 -0.326799 -0.324978 -0.320511 -0.319276 -0.317827 -0.313845 -0.310638 -0.300529 -0.298718 -0.297144 -0.285995 -0.280058 -0.275180 -0.272618 -0.244495 -0.238522 -0.228050 -0.212072 -0.198223 -0.187477 -0.178858 -0.162751 -0.089278 -0.053251 -0.024339 -0.013287 -0.002945 0.018258 0.049378 0.055335 0.073776 0.078156 0.079726 0.087490 0.088199 0.092883 0.094981 0.098125 0.098704 0.100442 0.101292 0.107118 0.110119 0.119488 0.125917 0.130804 0.131558 0.135618 0.140244 0.147093 0.149152 0.150986 0.152277 0.154756 0.158724 0.160670 0.163547 0.165478 0.170066 0.172828 0.173969 0.174989 0.178969 0.181126 0.185066 0.190757 0.193699 0.197596 0.198389 0.199546 0.201906 0.206004 0.210468 0.215201 0.219041 0.230685 0.231696 0.233693 0.236505 0.240127 0.245389 0.254729 0.261745 0.270361 0.274855 0.275475 0.278598 0.285313 0.290294 0.295138 0.298218 0.299987 0.306209 0.306489 0.309221 0.312703 0.317068 0.317222 0.321996 0.324547 0.331393 0.337389 0.341666 0.346761 0.351826 0.358507 0.362195 0.363437 0.364269 0.367511 0.373060 0.376577 0.381437 0.388414 0.391750 0.392939 0.395044 0.401981 0.402155 0.405734 0.411923 0.418778 0.421562 0.427603 0.431299 0.435684 0.439763 0.442151 0.445086 0.446605 0.460365 0.462513 0.468511 0.470957 0.479632 0.481842 0.489361 0.497489 0.505561 0.513205 0.518756 0.531997 0.537729 0.559210 0.562467 0.590677 0.594132 0.601568 0.614975 0.626616 0.628069 0.633487 0.638620 0.644447 0.653098 0.654190 0.663817 0.674592 0.686201 0.723972 0.736398 0.740916 0.751325 0.761031 0.774725 0.787381 0.797038 0.802143 0.814093 0.818504 0.833836 0.848590 0.860316 0.862631 0.869589 0.881879 0.898648 0.901355 0.913903 0.918086 0.921170 0.926165 0.935033 0.946061 0.948230 0.954312 0.971115 0.977308 0.986130 0.995305 1.006898 1.020327 1.030922 1.036005 1.044419 1.049282 1.052656 1.059352 1.068112 1.073294 1.081675 1.089389 1.092214 1.096397 1.109100 1.111529 1.114628 1.124718 1.129455 1.142106 1.146060 1.156128 1.164138 1.176816 1.199326 1.215074 1.231184 1.250945 1.257474 1.294980 1.301191 1.309009 1.317613 1.351792 1.361827 1.375773 1.407219 1.468191 1.484385 1.512994 1.562275 1.583714 1.670245 1.720641 1.793468 1.795593 22.283269 22.303008 22.472888 22.495569 22.515677 22.517941 22.555475 22.556753 22.563783 22.565043 22.581219 22.585955 22.596352 22.623211 22.648844 22.654874 22.658963 22.671822 22.676100 22.715205 22.726695 22.771095 22.789926 31.529170 31.572006 41.511864 41.547865 41.550849 41.566221 29.116075 29.116598 29.118435 29.117219 22.047322 22.049270 15.956813 15.956194 15.957684 15.958576 15.956612 15.958399 15.957157 15.957422 15.957423 15.957283 15.957361 15.957190 15.954560 15.954181 15.952906 15.954563 15.954298 15.956270 15.955912 15.954752 15.954830 15.953292 15.957348 2.510938 2.537034 2.613619 2.531006 1.701309 1.830164 1.561637 1.567225 1.686567 1.528285 1.454449 1.620258 1.588841 1.646186 1.689035 1.650223 1.611122 1.656813 1.511032 1.493258 1.524981 1.554161 1.547134 1.544098 1.578390 1.296960 1.337362 1.525132 1.407524 1.422151 1.299699 1.279302 1.320791 1.294655 1.367293 1.240189 1.452754 1.283013 0.946885 1.351254 1.326767 1.201048 1.405961 1.203459 1.405476 1.301799 1.572760 1.278480 1.354426 1.315902 1.311811 1.639199 1.429209 1.301536 1.495800 1.268018 1.330373 1.302563 1.459860 1.449778 1.198213 1.515955 1.544043 1.566224 1.229046 1.771219 1.782369 1.905033 1.563828 2.044849 1.143844 1.314206 2.242060 1.764921 2.330907 1.686925 1.697172 1.555731 1.847359 1.388026 1.433838 1.637440 1.832977 1.978012 1.886192 1.645840 1.278659 1.337985 1.497300 1.258655 1.171747 1.360838 1.198820 1.270981 1.307866 1.690623 1.424788 1.339094 1.525556 1.589443 1.385555 1.382324 1.430557 1.313337 1.412036 1.261073 1.449447 1.310445 1.388797 1.518034 1.427943 1.530857 1.357875 1.234288 1.412692 1.210883 1.518547 1.473285 1.405077 1.423789 1.327522 1.464976 0.976194 1.387227 1.411443 1.477189 1.361867 1.647888 1.644918 1.474320 1.566601 1.712309 1.845463 1.458550 1.137396 1.395832 1.747543 1.422218 1.613904 1.689077 1.394233 1.475436 1.557136 1.388828 1.756548 1.685283 1.863717 1.581495 1.460046 1.687800 1.543576 2.128363 1.456838 1.422731 1.488685 1.739139 1.395002 1.814406 2.014730 1.556517 1.646365 1.536675 1.596680 1.887870 1.853958 1.705870 1.723908 2.024544 1.879539 1.827765 1.982630 1.885434 1.553723 1.867293 1.577686 2.280568 2.022327 1.951794 2.296419 2.186727 1.981106 1.728940 2.189563 2.098290 2.234113 2.130465 1.871601 2.228777 1.852202 1.717459 2.062119 2.616304 2.350587 1.629512 1.837801 2.227728 2.383412 2.266663 2.007617 2.123841 2.094078 2.225552 2.168728 2.813637 2.995454 3.050226 2.364402 2.317679 2.008073 2.178743 2.321869 2.235772 1.980468 2.245781 2.338048 2.341982 2.288088 2.433637 2.293449 2.449220 2.635876 2.498136 2.486033 2.652118 2.757356 2.485739 2.724186 2.670276 2.860220 2.923226 2.574004 2.748216 2.895975 2.820652 2.971653 2.802771 2.840301 2.947881 2.831095 3.007233 2.892135 2.932134 2.884020 2.911018 2.910238 2.939552 2.913847 2.816913 2.915023 2.954367 2.793188 2.625470 2.752672 2.684714 2.866140 2.478243 2.754406 2.638632 2.768933 2.713981 2.962349 2.756732 2.698033 2.706017 2.657543 2.974287 2.688344 2.688668 2.718982 2.856031 2.857793 2.639367 2.624385 2.839129 2.920317 2.867534 2.721628 2.801836 2.817663 2.778055 2.841103 3.049607 2.831678 3.004393 2.968146 3.138722 3.978647 4.040379 5.145915 4.826802 5.390994 5.401926 57.410258 57.409365 57.409658 57.412704 57.405288 57.390818 57.407694 57.408282 57.410151 57.407963 57.397081 57.400330 57.408134 57.382220 57.382052 57.392720 57.381760 57.391058 57.388926 57.398966 57.399279 57.382065 57.382342 80.072956 80.070097 105.848675 105.843309 105.842812 105.841552 1.296658887788D+03 PT15101.100S 2017-11-23T12:47:30.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13227 0.85954 0.94095 0.89907 1.13439 1.14812 1.18460 0.34257 0.41208 0.38099 1.13225 0.85942 0.93731 0.90176 1.19269 1.12573 1.14172 0.36010 0.31872 0.31950 1.13228 0.85939 0.94276 0.89178 1.08473 1.08374 1.28381 0.25530 0.27741 0.45950 1.13244 0.85923 0.97228 0.84430 1.10815 1.15317 1.14553 0.37971 0.33224 0.26841 1.15951 0.83076 0.83714 0.78116 0.92039 0.93557 1.12302 0.10654 0.08549 0.32367 1.15923 0.83100 0.81692 0.75871 0.92996 0.97498 1.15011 0.07049 0.14235 0.35027 1.17435 0.81415 0.73234 0.63758 0.90097 0.84485 0.87866 0.13149 0.10288 0.16599 1.17435 0.81414 0.73242 0.63614 0.84356 0.85842 0.92361 0.06951 0.13112 0.18509 1.17432 0.81417 0.73027 0.64958 0.84248 0.86166 0.92766 0.06466 0.12608 0.18339 1.17432 0.81417 0.73024 0.65084 0.90714 0.84221 0.88200 0.10104 0.11565 0.16185 1.17434 0.81414 0.73282 0.65698 0.82136 0.93283 0.87992 0.07203 0.17309 0.14170 1.17446 0.81391 0.74759 0.55437 0.82100 0.81659 0.90704 0.03052 0.11091 0.14997 1.17441 0.81405 0.77026 0.28121 0.84249 0.91991 0.81413 -0.08380 -0.19414 0.11265 1.17440 0.81407 0.74955 0.62860 0.90855 0.92074 0.76609 0.17107 0.14276 0.06420 1.17420 0.81405 0.73871 0.55078 0.90956 0.90885 0.85779 0.16262 0.15637 0.26439 1.17425 0.81414 0.74305 0.51873 0.90814 0.90814 0.84510 0.08754 0.17029 0.24394 1.17445 0.81390 0.77960 0.29584 0.95469 0.77671 0.81474 -0.09704 -0.00566 0.15449 1.17439 0.81406 0.75360 0.52846 0.92696 0.90469 0.78646 0.04331 0.07381 0.22234 1.17423 0.81417 0.74147 0.51289 0.92470 0.90055 0.84926 0.17058 0.07756 0.25454 1.17444 0.81396 0.78195 0.27264 0.79651 0.78612 0.96620 0.09171 0.02691 -0.11298 1.17430 0.81405 0.74697 0.55159 0.83755 0.89739 0.91227 0.18283 0.16697 0.14705 1.17427 0.81408 0.74523 0.53091 0.85524 0.88710 0.92050 0.20237 0.08072 0.15534 1.17431 0.81384 0.75190 0.45669 0.84232 0.87874 0.91175 0.13244 -0.00163 -0.23963 1.17437 0.81397 0.75335 0.55217 0.81551 0.87454 0.93524 0.18056 0.08053 0.14176 1.17438 0.81393 0.75275 0.57871 0.79382 0.87700 0.94127 0.15411 0.14407 0.12779 1.17432 0.81428 0.75146 0.67825 0.74177 0.93640 0.97360 0.07532 0.20144 0.19172 1.17455 0.81374 0.79235 0.31188 0.77497 0.84260 0.88036 0.12093 0.07889 0.07768 1.17422 0.81417 0.72467 0.63309 0.89955 0.90219 0.89410 0.15118 0.13148 0.16855 1.17420 0.81434 0.72382 0.68933 0.90922 0.88414 0.93012 0.20701 0.16289 0.20512 0.51199 0.28570 0.51353 0.27495 0.51402 0.27746 0.51123 0.28457 0.51258 0.28496 0.51027 0.27545 0.51038 0.27422 0.51312 0.28730 0.51149 0.26050 0.51032 0.26177 0.51244 0.25466 0.51419 0.24406 0.51091 0.25339 0.51629 0.24308 0.52188 0.26743 0.48545 0.16558 0.51937 0.26236 0.52093 0.23289 0.51524 0.22946 0.51877 0.21821 0.51970 0.23067 0.50888 0.21491 0.51720 0.26101 0.51723 0.26099 0.51491 0.24453 0.50832 0.26282 0.50829 0.26003 0.51114 0.25896 0.51065 0.25731 0.51516 0.27053 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 56 57 58 59 O O O O N 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 H -0.434581 -0.289200 -0.270701 -0.195453 -0.103254 -0.184022 -0.383270 -0.368363 -0.374261 -0.379472 -0.399215 -0.126361 0.548837 -0.340046 -0.537323 -0.413324 0.338294 -0.228080 -0.419956 0.402545 -0.430960 -0.365755 0.279272 -0.321989 -0.357827 -0.538563 0.132053 -0.493196 -0.700204 0.202308 0.211523 0.208522 0.204205 0.202463 0.214276 0.215401 0.199583 0.228004 0.227913 0.232903 0.241754 0.235702 0.240629 0.210688 0.348970 0.218273 0.246176 0.255302 0.263026 0.249625 0.276211 0.221790 0.221785 0.240559 0.228854 0.231682 0.229891 0.232044 0.214313 0.00000 -14.00211 -9.98599 -9.98373 -9.96422 -9.96296 -9.95607 -9.94542 -9.94090 -9.93247 -9.92999 -9.92955 -9.92869 -9.92644 -9.92626 -9.92187 -9.92042 -9.92040 -9.92012 -9.90614 -9.90103 -9.89148 -9.89035 -9.88875 -9.88114 -0.98934 -0.95921 -0.94184 -0.93220 -0.87514 -0.83986 -0.79262 -0.76063 -0.72522 -0.70839 -0.70507 -0.69517 -0.68834 -0.67866 -0.67382 -0.64411 -0.62563 -0.60784 -0.59420 -0.59293 -0.57336 -0.55384 -0.54659 -0.53562 -0.52717 -0.50333 -0.50032 -0.48963 -0.48222 -0.46075 -0.44794 -0.44380 -0.43700 -0.43453 -0.43153 -0.42682 -0.41981 -0.41565 -0.41183 -0.41154 -0.40700 -0.40572 -0.40202 -0.39109 -0.38718 -0.38456 -0.37582 -0.37399 -0.36500 -0.36248 -0.35554 -0.35029 -0.34400 -0.33689 -0.33389 -0.32923 -0.32680 -0.32498 -0.32051 -0.31928 -0.31783 -0.31384 -0.31064 -0.30053 -0.29872 -0.29714 -0.28599 -0.28006 -0.27518 -0.27262 -0.24449 -0.23852 -0.22805 -0.21207 -0.19822 -0.18748 -0.17886 -0.16275 -0.08928 -0.05325 -0.02434 -0.01329 -0.00295 0.01826 0.04938 0.05533 0.07378 0.07816 0.07973 0.08749 0.08820 0.09288 0.09498 0.09813 0.09870 0.10044 0.10129 0.10712 0.11012 0.11949 0.12592 0.13080 0.13156 0.13562 0.14024 0.14709 0.14915 0.15099 0.15228 0.15476 0.15872 0.16067 0.16355 0.16548 0.17007 0.17283 0.17397 0.17499 0.17897 0.18113 0.18507 0.19076 0.19370 0.19760 0.19839 0.19955 0.20191 0.20600 0.21047 0.21520 0.21904 0.23069 0.23170 0.23369 0.23651 0.24013 0.24539 0.25473 0.26174 0.27036 0.27485 0.27547 0.27860 0.28531 0.29029 0.29514 0.29822 0.29999 0.30621 0.30649 0.30922 0.31270 0.31707 0.31722 0.32200 0.32455 0.33139 0.33739 0.34167 0.34676 0.35183 0.35851 0.36219 0.36344 0.36427 0.36751 0.37306 0.37658 0.38144 0.38841 0.39175 0.39294 0.39504 0.40198 0.40215 0.40573 0.41192 0.41878 0.42156 0.42760 0.43130 0.43568 0.43976 0.44215 0.44509 0.44661 0.46037 0.46251 0.46851 0.47096 0.47963 0.48184 0.48936 0.49749 0.50556 0.51320 0.51876 0.53200 0.53773 0.55921 0.56247 0.59068 0.59413 0.60157 0.61498 0.62662 0.62807 0.63349 0.63862 0.64445 0.65310 0.65419 0.66382 0.67459 0.68620 0.72397 0.73640 0.74092 0.75132 0.76103 0.77472 0.78738 0.79704 0.80214 0.81409 0.81850 0.83384 0.84859 0.86032 0.86263 0.86959 0.88188 0.89865 0.90136 0.91390 0.91809 0.92117 0.92616 0.93503 0.94606 0.94823 0.95431 0.97112 0.97731 0.98613 0.99531 1.00690 1.02033 1.03092 1.03601 1.04442 1.04928 1.05266 1.05935 1.06811 1.07329 1.08168 1.08939 1.09221 1.09640 1.10910 1.11153 1.11463 1.12472 1.12946 1.14211 1.14606 1.15613 1.16414 1.17682 1.19933 1.21507 1.23118 1.25095 1.25747 1.29498 1.30119 1.30901 1.31761 1.35179 1.36183 1.37577 1.40722 1.46819 1.48438 1.51299 1.56228 1.58371 1.67024 1.72064 1.79347 1.79559 22.28327 22.30301 22.47289 22.49557 22.51568 22.51794 22.55548 22.55675 22.56378 22.56504 22.58122 22.58596 22.59635 22.62321 22.64884 22.65487 22.65896 22.67182 22.67610 22.71520 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13236 0.85946 0.94601 0.91692 1.09467 1.13907 1.20193 0.33185 0.41770 0.40330 1.13229 0.85941 0.93837 0.91115 1.18894 1.10214 1.14697 0.36635 0.32040 0.33908 1.13233 0.85936 0.94484 0.90308 1.10012 1.04828 1.28027 0.28767 0.26073 0.46239 1.13254 0.85916 0.97558 0.86859 1.09255 1.15980 1.11200 0.39346 0.35094 0.28705 1.15938 0.83092 0.82754 0.75338 0.93559 1.03267 1.04729 0.10724 0.18941 0.22031 1.15917 0.83107 0.81270 0.74828 0.94470 1.06631 1.05991 0.08662 0.23539 0.23700 1.17433 0.81414 0.73103 0.64128 0.89782 0.88208 0.85231 0.12898 0.12377 0.13669 1.17432 0.81415 0.73211 0.62686 0.85876 0.87054 0.90581 0.08482 0.13145 0.15992 1.17429 0.81418 0.73039 0.64475 0.86520 0.88104 0.89798 0.08875 0.14176 0.15664 1.17430 0.81416 0.73152 0.64074 0.90497 0.87718 0.85807 0.11078 0.13500 0.13641 1.17434 0.81416 0.73332 0.63617 0.82411 0.91784 0.89358 0.06714 0.17949 0.13661 1.17446 0.81393 0.74350 0.56590 0.80815 0.81778 0.91539 0.03951 0.09308 0.16543 1.17442 0.81407 0.76738 0.30551 0.83904 0.90623 0.81841 -0.06926 -0.18684 0.12531 1.17441 0.81410 0.74840 0.62793 0.89609 0.91559 0.77633 0.16216 0.12594 0.07987 1.17424 0.81408 0.73882 0.56877 0.90552 0.89711 0.85718 0.11604 0.16636 0.28000 1.17430 0.81415 0.74405 0.53214 0.89141 0.90859 0.83938 0.09560 0.17222 0.23922 1.17449 0.81391 0.77598 0.33060 0.94422 0.76018 0.81756 -0.09410 -0.01254 0.14582 1.17442 0.81410 0.75378 0.53399 0.91209 0.90068 0.78875 0.05489 0.05759 0.22442 1.17428 0.81418 0.74174 0.53241 0.91163 0.89811 0.83945 0.16907 0.07112 0.25176 1.17449 0.81399 0.78019 0.29833 0.80191 0.77456 0.94666 0.08803 0.01714 -0.08838 1.17433 0.81408 0.74668 0.55809 0.82811 0.90290 0.90230 0.17917 0.15334 0.14936 1.17431 0.81410 0.74558 0.54529 0.84901 0.88751 0.90468 0.21817 0.05564 0.15261 1.17435 0.81389 0.75067 0.47399 0.83583 0.87751 0.89859 0.12521 -0.03787 -0.20386 1.17440 0.81399 0.75309 0.56694 0.81005 0.88036 0.91609 0.20143 0.06434 0.14335 1.17441 0.81395 0.75347 0.58424 0.78673 0.88973 0.92294 0.15214 0.14020 0.13844 1.17435 0.81432 0.74808 0.68472 0.75792 0.91678 0.95979 0.08941 0.19752 0.19312 1.17465 0.81377 0.79089 0.36022 0.75349 0.84385 0.85385 0.13652 0.06752 0.07794 1.17425 0.81418 0.72433 0.64213 0.89729 0.89658 0.88695 0.15483 0.12237 0.17137 1.17423 0.81436 0.72361 0.69485 0.91175 0.87024 0.92620 0.21567 0.15204 0.20210 0.51006 0.29741 0.51547 0.26794 0.51660 0.27910 0.50947 0.29385 0.51460 0.26358 0.51044 0.28272 0.51077 0.27861 0.51717 0.27359 0.51115 0.26469 0.51310 0.27035 0.51794 0.25775 0.51281 0.25036 0.50758 0.25074 0.51377 0.22822 0.51774 0.26407 0.48185 0.16689 0.51686 0.26717 0.51571 0.24397 0.51197 0.23890 0.51540 0.22807 0.51762 0.23582 0.50892 0.21317 0.51194 0.26874 0.51173 0.26849 0.51342 0.24524 0.50826 0.26232 0.50839 0.26219 0.50887 0.26066 0.50882 0.26010 0.51092 0.28117 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 56 57 58 59 O O O O N 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 H -0.443256 -0.305087 -0.279078 -0.231673 -0.103734 -0.181136 -0.382423 -0.358748 -0.394983 -0.383126 -0.376754 -0.137124 0.505737 -0.320819 -0.518101 -0.411073 0.343888 -0.214707 -0.403738 0.393066 -0.408365 -0.346889 0.291693 -0.324037 -0.356239 -0.536010 0.127294 -0.484283 -0.685052 0.192531 0.216588 0.204293 0.196690 0.221828 0.206843 0.210620 0.209236 0.224152 0.216554 0.224309 0.236831 0.241680 0.258009 0.218189 0.351257 0.215971 0.240320 0.249122 0.256531 0.246565 0.277906 0.219319 0.219775 0.241341 0.229418 0.229418 0.230469 0.231083 0.207914 0.00000 -7.85775673e-01 -5.53683893e-01 -6.14952238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9972 -1.4073 -1.5631 2.9005 -164.4392 -190.1456 -165.1984 -11.1924 -21.2861 -10.2530 8.8218 -16.8846 8.0627 -11.1924 -21.2861 -10.2530 -207.7224 -24.1940 -13.1956 -147.9804 36.6181 -57.8980 51.3558 -17.1913 -31.2484 -38.0203 -21559.1794 -7343.7440 -1120.7403 -3047.0391 133.5402 -2174.1639 242.1022 1199.1863 391.9004 -5213.8139 -4100.1116 -1253.7638 -224.4160 64.0412 -605.6928 0 -1303.1049274 4.827E-9 1.013E-5 6.5588261,-12.5532503,5.9944242,-8.3213119,-15.825702,-7.6228651 C01 [X(C23H30N2O4)] -0.7857757 -0.5536839 -0.6149522 @ 0.000005168 -0.000006235 0.000002988 -0.000003223 -0.000021732 0.000003197 0.000002118 0.000009564 -0.000006593 -0.000002764 0.000027464 0.000030915 -0.000005128 0.000017015 0.000022979 0.000003974 -0.000029742 -0.000032996 -0.000007163 0.000006884 -0.000016002 -0.000002153 -0.000004217 0.000002876 0.000010599 0.000006544 -0.000010150 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0.000002123 -0.000008714 -0.000001256 -0.000000463 -0.000002977 0.000001425 0.000004652 -0.000000107 0.000001724 0.000007389 0.000000414 0.000000682 0.000006147 -0.000001322 -0.000000296 0.000002688 -0.000001368 0.000000957 0.000000099 -0.000003832 -0.000001980 -0.000008850 0.000005508 0.000000604 -0.000001313 0.000004613 -0.000000330 0.000000844 -0.000001061 0.000002943 -0.000003848 -0.000000974 0.000000639 -0.000005432 0.000002724 -0.000000898 0.000002624 0.000000341 0.000002111 0.000000509 0.000001026 -0.000003038 0.000002269 0.000000382 0.000003125 -0.000000860 0.000000580 -0.000002430 -0.000005759 -0.000001020 0.000000819 -0.000008030 0.000001678 -0.000001104 -0.000007119 0.000000628 -0.000003354 -0.000001051 0.000000102 -0.000003569 0.000002495 -0.000001668 -0.000001531 -0.000002071 0.000000306 -0.000003132 -0.000003266 0.000000310 -0.000003211 -0.000000374 368.2570999999997 AuxInfo=1/0/N:29,26,28,18,16,19,24,25,21,22,7,8,9,10,15,11,14,23,13,12,20,17,27,5,6,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:59OOOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s13;s13;s3s15;s16;s17s18;s2;s20;s20;;s21s23;s22s23;s3;s4s23;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s1;s18;s19;s21;s22;s24;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000215717 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H30N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2570999999997 0 1 AuxInfo=1/0/N:29,26,28,18,16,19,24,25,21,22,7,8,9,10,15,11,14,23,13,12,20,17,27,5,6,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:59OOOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s13;s13;s3s15;s16;s17s18;s2;s20;s20;;s21s23;s22s23;s3;s4s23;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s1;s18;s19;s21;s22;s24;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14031.inp" -scrdir="/scratch/" chk=000215717-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 000215717 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 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| 0.000396 0.000073 0.067607 0.022517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.339435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2544.2340705073 350 816 350 107 107 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 59 59 59 1.00e+00 60 F C23H30N2O4 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 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:29,26,28,18,16,19,24,25,21,22,7,8,9,10,15,11,14,23,13,12,20,17,27,5,6,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3,21.3,22.3,23.3,27.1/rA:59OOOO1NNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s2s12;s13;s13;s3s15;s16;s17s18;s2;s20;s20;;s21s23;s22s23;s3;s4s23;s27;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s1;s18;s19;s21;s22;s24;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2035479 0.0521341 0.0431955 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= 27495 NPrTT= 139300 LenC2= 19174 LenP2D= 56793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.01D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 317 317 317 317 317 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1302.63326853576 -1302.79670459196 -0.163436056204 -1302.94646569609 -0.149761104127 -1299.60779664696 3.338669049126 -1302.73665801089 -3.128861363924 -1303.08420718207 -0.347549171179 -1303.10198313734 -0.017775955275 -1303.10407295021 -0.002089812866 -1303.10500814504 -0.000935194836 -1303.10504980717 -0.000041662131 -1303.10500115247 0.000048654701 -1303.10500628303 -0.000005130555 -1303.10500488104 0.000001401989 -1303.10501082138 -0.000005940344 -1303.10501162141 -0.000000800026 -1303.10501163257 -0.000000011158 -1303.10501163278 -0.000000000219 -1303.10501163290 -0.000000000118 -1303.10501163282 0.000000000083 -1303.10501163 19 1.296658372076e+03 -8.125510654142e+03 2.981513199926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 939524096 MDV= 939272635 LenX= 939272635 LenY= 939149694 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523152 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= 550000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 5.66D+02 1.17D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 1.89D+02 1.96D+00. 177 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 6.05D-01 6.78D-02. 177 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 2.27D-04 1.47D-03. 102 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 2.88D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 3.03D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 2.25D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 818 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.338 21.299 315.094 -26.698 0.674 205.640 532.360 65.738 567.558 -54.185 25.861 401.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9865.400S 2017-11-23T13:28:55.000+01:00 -18.81358 -18.78435 -18.76271 -18.74740 -14.01282 -14.00211 -9.98600 -9.98372 -9.96422 -9.96296 -9.95608 -9.94542 -9.94090 -9.93248 -9.92999 -9.92956 -9.92870 -9.92645 -9.92626 -9.92188 -9.92042 -9.92040 -9.92012 -9.90615 -9.90104 -9.89148 -9.89035 -9.88877 -9.88114 -0.98935 -0.95922 -0.94183 -0.93220 -0.87515 -0.83986 -0.79262 -0.76064 -0.72522 -0.70839 -0.70507 -0.69517 -0.68835 -0.67867 -0.67382 -0.64411 -0.62563 -0.60784 -0.59420 -0.59293 -0.57336 -0.55384 -0.54659 -0.53562 -0.52718 -0.50334 -0.50032 -0.48963 -0.48222 -0.46074 -0.44794 -0.44380 -0.43700 -0.43453 -0.43153 -0.42682 -0.41981 -0.41565 -0.41184 -0.41154 -0.40700 -0.40572 -0.40202 -0.39109 -0.38718 -0.38457 -0.37582 -0.37399 -0.36500 -0.36248 -0.35554 -0.35029 -0.34400 -0.33689 -0.33389 -0.32923 -0.32680 -0.32498 -0.32051 -0.31928 -0.31783 -0.31384 -0.31064 -0.30053 -0.29872 -0.29715 -0.28600 -0.28005 -0.27518 -0.27262 -0.24450 -0.23852 -0.22804 -0.21207 -0.19822 -0.18748 -0.17885 -0.16275 -0.08928 -0.05325 -0.02435 -0.01329 -0.00295 0.01824 0.04938 0.05533 0.07377 0.07816 0.07971 0.08749 0.08820 0.09288 0.09498 0.09812 0.09870 0.10044 0.10130 0.10711 0.11011 0.11949 0.12592 0.13080 0.13156 0.13562 0.14024 0.14709 0.14915 0.15099 0.15228 0.15476 0.15872 0.16067 0.16355 0.16547 0.17005 0.17282 0.17397 0.17499 0.17897 0.18112 0.18506 0.19076 0.19370 0.19759 0.19838 0.19954 0.20189 0.20600 0.21046 0.21520 0.21905 0.23068 0.23170 0.23369 0.23651 0.24013 0.24539 0.25469 0.26173 0.27036 0.27485 0.27545 0.27859 0.28528 0.29029 0.29512 0.29822 0.29997 0.30619 0.30648 0.30921 0.31268 0.31706 0.31722 0.32201 0.32453 0.33142 0.33739 0.34167 0.34675 0.35180 0.35846 0.36220 0.36340 0.36424 0.36749 0.37305 0.37658 0.38140 0.38840 0.39176 0.39293 0.39500 0.40196 0.40214 0.40573 0.41192 0.41877 0.42155 0.42757 0.43123 0.43565 0.43975 0.44214 0.44509 0.44658 0.46036 0.46251 0.46848 0.47095 0.47961 0.48183 0.48935 0.49746 0.50557 0.51318 0.51874 0.53199 0.53773 0.55917 0.56247 0.59065 0.59412 0.60158 0.61496 0.62661 0.62805 0.63349 0.63856 0.64446 0.65308 0.65422 0.66385 0.67459 0.68620 0.72396 0.73638 0.74090 0.75128 0.76100 0.77472 0.78736 0.79704 0.80213 0.81408 0.81851 0.83384 0.84856 0.86031 0.86263 0.86959 0.88187 0.89864 0.90136 0.91390 0.91808 0.92117 0.92616 0.93503 0.94605 0.94821 0.95431 0.97112 0.97732 0.98611 0.99531 1.00689 1.02033 1.03096 1.03600 1.04440 1.04927 1.05267 1.05936 1.06811 1.07329 1.08165 1.08939 1.09220 1.09639 1.10909 1.11153 1.11463 1.12472 1.12945 1.14206 1.14605 1.15611 1.16414 1.17682 1.19935 1.21507 1.23115 1.25094 1.25746 1.29497 1.30118 1.30898 1.31760 1.35179 1.36182 1.37576 1.40720 1.46818 1.48437 1.51300 1.56227 1.58371 1.67024 1.72063 1.79345 1.79557 22.28327 22.30300 22.47288 22.49557 22.51567 22.51794 22.55547 22.55675 22.56378 22.56504 22.58121 22.58595 22.59635 22.62321 22.64884 22.65487 22.65896 22.67181 22.67610 22.71521 22.72669 22.77110 22.78992 31.52917 31.57200 41.51187 41.54786 41.55084 41.56622 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 56 57 58 59 O O O O N 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 H -0.443241 -0.304980 -0.279063 -0.231669 -0.103866 -0.181334 -0.382491 -0.358675 -0.394833 -0.383016 -0.376666 -0.137242 0.505825 -0.320686 -0.518321 -0.411013 0.343905 -0.214830 -0.403646 0.392866 -0.408468 -0.346770 0.291803 -0.324032 -0.356314 -0.536005 0.127272 -0.484244 -0.685112 0.192564 0.216626 0.204262 0.196722 0.221840 0.206832 0.210653 0.209209 0.224138 0.216554 0.224338 0.236823 0.241592 0.258088 0.218133 0.351246 0.216024 0.240302 0.249160 0.256514 0.246572 0.277920 0.219305 0.219769 0.241346 0.229405 0.229408 0.230485 0.231094 0.207922 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 27 28 29 O O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.091995 -0.304980 -0.279063 -0.231669 -0.103866 -0.181334 0.026698 0.042309 0.033840 0.036847 0.064026 0.087096 0.505825 0.157729 -0.260233 -0.192880 0.343905 0.001194 -0.163344 0.392866 -0.159308 -0.090256 0.291803 -0.077461 -0.078394 0.144415 0.127272 -0.025431 -0.015611 0.00000 -8.14871145e-01 -3.41513917e-01 -7.21839023e-01 3.57338285e+02 2.12989487e+01 3.15093504e+02 -2.66980871e+01 6.74312385e-01 2.05639912e+02 -4.5243 -1.0083 -0.0012 -0.0008 0.0006 6.8231 8.7776 15.8369 20.0485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9903 15.6361 20.0018 25.7473 39.1030 54.6632 58.2623 70.3161 81.5517 85.5869 86.1469 103.6118 121.0155 138.3208 149.4758 169.7398 181.8998 193.1389 204.1652 225.5007 236.7562 242.8493 261.4936 269.0664 281.6397 286.7769 304.0074 321.4453 332.6165 357.9771 378.4717 400.3257 405.0170 413.3537 427.2852 446.7137 453.5000 470.3914 486.0359 493.8552 495.2556 524.9552 550.6626 560.9448 565.3833 606.1681 628.4548 635.7139 643.6075 684.0321 693.6345 722.0733 727.0724 755.4693 777.2877 801.3110 808.3349 813.9026 825.8470 833.4942 841.5851 844.4329 848.7760 854.4768 912.7700 941.0692 942.1908 944.5577 950.2408 951.6302 962.1819 977.1618 988.6509 997.9723 1002.4302 1006.3026 1019.1919 1024.5932 1050.5371 1060.5270 1068.6032 1071.1783 1091.1973 1092.6617 1095.6502 1106.5406 1111.9115 1119.8897 1141.4579 1144.8400 1153.0711 1172.6895 1173.8451 1177.5643 1191.2265 1207.5727 1222.6874 1227.1672 1233.3325 1239.4228 1247.7599 1250.1728 1256.6403 1291.4711 1300.8014 1301.9268 1303.7667 1325.7893 1335.2457 1342.9043 1347.6005 1351.1676 1354.4917 1369.2139 1374.3034 1377.7692 1381.4126 1392.5911 1396.6380 1397.2381 1427.0740 1433.2915 1438.5779 1450.8645 1453.5287 1454.5413 1458.1679 1462.8312 1465.6611 1468.6231 1469.0732 1476.6123 1476.9649 1477.3696 1491.0118 1499.3666 1563.4624 1577.6456 1590.3388 1621.1497 1623.6965 2866.9080 2873.8620 2905.8237 2915.1836 2925.0752 2957.4577 2967.3439 2987.4073 2997.6997 3013.7865 3035.0949 3035.8961 3040.5015 3043.7541 3053.5120 3057.3975 3063.3293 3090.5372 3093.2632 3102.2937 3120.6799 3127.8856 3144.6445 3148.3401 3159.2388 3166.6040 3170.6302 3172.4054 3177.0778 3536.9167 5.8178 4.0937 4.2923 5.4076 4.4893 3.2145 3.8539 5.2322 2.2381 3.1395 4.3212 3.9575 4.2403 5.1643 4.4495 3.4266 3.3015 1.2746 1.9057 3.7798 2.6368 3.2294 1.7208 2.4638 3.8098 4.8336 2.7810 4.8055 2.9915 3.6496 2.2907 3.4475 3.0792 2.9650 1.2896 2.5403 3.0487 3.0482 2.9685 4.6672 3.7223 4.7012 4.6453 4.7353 2.1026 3.3114 7.1398 3.1743 3.7122 1.7930 4.0493 3.8214 3.2191 1.6117 3.5514 1.4826 4.4882 4.3897 1.2651 1.5252 2.7052 1.6453 1.6833 1.6640 2.4375 2.9818 3.7597 2.8046 1.8226 2.3943 1.3467 5.6205 1.3545 2.0482 2.5428 2.5807 1.5731 3.4500 1.7946 1.9324 1.6549 2.1587 2.7075 1.8849 1.9940 1.9992 1.2595 1.3378 2.6281 2.2820 1.4031 2.1010 1.2774 1.4712 1.2900 1.2137 1.6244 1.7502 2.4536 2.0338 1.1850 1.3998 1.5641 1.4594 1.4106 1.3140 1.3466 1.4078 1.9719 1.3240 1.3623 1.3953 1.8261 1.4588 3.1732 1.5631 1.4996 1.4090 4.3407 1.2119 4.2000 1.3460 1.1107 2.2295 1.1113 1.0889 1.1218 1.0952 1.0512 1.1097 1.0389 1.0867 1.0950 1.0566 2.5688 2.4761 7.4495 5.8957 7.3515 6.7562 6.6031 1.0711 1.0697 1.0693 1.0710 1.0680 1.0329 1.0599 1.0551 1.0365 1.0981 1.0895 1.0886 1.0905 1.1037 1.0902 1.0902 1.1088 1.0888 1.1001 1.0998 1.0992 1.0868 1.0876 1.0883 1.0918 1.0960 1.0964 1.0952 1.0913 1.0653 0.0002 0.0006 0.0010 0.0021 0.0040 0.0057 0.0077 0.0152 0.0088 0.0135 0.0189 0.0250 0.0366 0.0582 0.0586 0.0582 0.0644 0.0280 0.0468 0.1132 0.0871 0.1122 0.0693 0.1051 0.1781 0.2342 0.1514 0.2925 0.1950 0.2756 0.1933 0.3255 0.2976 0.2985 0.1387 0.2987 0.3694 0.3974 0.4132 0.6707 0.5379 0.7633 0.8299 0.8779 0.3960 0.7169 1.6614 0.7558 0.9060 0.4943 1.1479 1.1739 1.0026 0.5420 1.2642 0.5609 1.7279 1.7133 0.5084 0.6243 1.1289 0.6913 0.7145 0.7158 1.1965 1.5559 1.9665 1.4743 0.9696 1.2775 0.7346 3.1620 0.7800 1.2019 1.5054 1.5397 0.9628 2.1339 1.1669 1.2806 1.1134 1.4594 1.8995 1.3259 1.4103 1.4422 0.9174 0.9885 2.0175 1.7622 1.0991 1.7023 1.0371 1.2020 1.0785 1.0428 1.4308 1.5529 2.1990 1.8408 1.0870 1.2890 1.4552 1.4342 1.4063 1.3122 1.3486 1.4579 2.0713 1.4068 1.4576 1.5009 1.9739 1.6113 3.5311 1.7482 1.6861 1.6099 4.9885 1.3940 5.0396 1.6292 1.3542 2.7650 1.3833 1.3573 1.4053 1.3808 1.3304 1.4102 1.3211 1.3961 1.4074 1.3588 3.3647 3.2797 10.7288 8.6458 10.9548 10.4616 10.2568 5.1869 5.2052 5.3198 5.3625 5.3840 5.3228 5.4988 5.5479 5.4877 5.8765 5.9134 5.9113 5.9395 6.0246 5.9892 6.0040 6.1306 6.1274 6.2018 6.2366 6.3073 6.2647 6.3370 6.3555 6.4205 6.4752 6.4940 6.4939 6.4902 7.8517 0.0200 0.7541 0.3410 0.6016 0.3933 0.9283 1.7597 1.2052 1.8458 4.1433 5.7275 1.1941 0.6794 0.6075 4.3207 6.4709 3.8608 0.2176 0.5548 1.8731 1.6164 11.1995 1.1008 1.1323 9.7346 0.8281 7.1093 2.7385 6.8704 1.4752 0.1970 4.4084 5.5692 0.1739 165.6261 62.7244 2.4578 0.4616 5.7163 0.6732 2.1116 8.6041 2.2947 13.3316 10.4841 1.1348 6.0420 8.5285 9.4646 27.7898 7.0510 3.4703 0.6042 48.1827 1.9721 57.6075 1.9668 16.1962 0.9148 1.3143 11.8465 6.5212 48.9881 33.6293 46.0293 65.2206 26.4620 64.1959 6.0551 3.2870 0.4644 12.8546 0.4612 22.8186 2.4548 165.8946 13.4512 55.9225 10.9671 2.5415 1.4086 38.5228 1.4081 24.2368 7.8088 11.7339 0.2241 17.7470 64.3634 73.6127 12.3797 20.7863 238.0240 169.7094 76.9714 20.1848 110.1241 179.5940 128.3007 106.6773 0.3998 20.5029 40.4955 18.7841 18.7681 1.4472 10.2748 9.2112 95.1017 9.6716 4.6398 1.0979 18.5132 16.7606 56.8351 45.4483 32.4589 13.1773 15.4468 27.8291 1.6506 10.5209 24.6264 16.3130 42.1244 24.5598 4.7406 48.8549 11.9334 32.9589 11.7192 26.6925 13.0383 19.6385 134.7599 31.0370 73.6066 97.7857 212.7577 177.1896 295.7043 50.0604 86.8036 52.0417 108.2194 105.4115 77.3147 35.4456 18.7865 34.6484 11.0664 14.2552 23.1981 44.5133 51.3197 59.9250 23.1235 21.9997 22.6894 28.5873 31.2123 27.3923 12.8545 9.5516 0.6921 23.9505 12.4700 9.0079 15.9380 0.8376 16.7597 8 8 8 8 7 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 1 0.01 -0.08 0.03 -0.01 -0.06 0.02 0.18 0.05 0.05 -0.17 0.07 -0.02 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