Gaussian 09 GINC-KIMIK2065 CBGUSER 000297056 EM64L-G09RevD.01 21-Apr-2018 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 350.26169999999973 0 1 AuxInfo=1/0/N:23,11,20,28,22,26,27,18,19,24,25,14,15,13,7,12,9,8,6,21,10,16,17,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,27.1/rA:59OOO1NCCCCCC3CCCC3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s5;s6;s4;s12;s10;s10;s2s13;s1s3;s14;s15;s17;s16;s18s19;s20;s21;s21;s24;s25;s26s27;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s20;s20;s22;s2;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27089.inp" -scrdir="/scratch/" chk=000297056.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297056 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 14 12 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 1 15.9949146 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 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 1.0078250 0 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 5 17 16 51 17 8 9 12 6 7 10 8 11 29 9 30 31 32 33 34 35 14 15 36 37 38 13 39 40 16 41 42 18 43 19 44 21 45 20 22 46 22 47 23 48 49 24 25 50 52 53 54 26 55 27 56 28 57 28 58 59 1.4847 1.3739 1.4491 0.9731 1.206 1.5002 1.4996 1.5009 1.5572 1.531 1.5201 1.5463 1.5281 1.12 1.5343 1.1124 1.1097 1.1111 1.113 1.1112 1.1124 1.4046 1.401 1.0962 1.0956 1.099 1.5353 1.1113 1.1146 1.5401 1.1064 1.1085 1.3962 1.0904 1.3987 1.0896 1.5119 1.1152 1.5094 1.399 1.0885 1.3974 1.0888 1.5222 1.1113 1.1122 1.4026 1.4012 1.0882 1.0969 1.0965 1.1007 1.3972 1.0909 1.3975 1.0917 1.3991 1.0879 1.3986 1.0883 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A109 A110 5 16 8 8 9 1 1 1 6 6 7 5 5 5 8 8 11 5 5 5 9 9 30 4 4 4 6 6 32 4 4 4 7 7 34 5 5 14 6 6 6 36 36 37 4 4 4 13 13 39 12 12 12 16 16 41 10 10 18 10 10 19 2 2 2 13 13 21 1 1 3 14 14 22 15 15 22 17 17 17 23 23 48 16 16 24 18 18 19 20 20 20 52 52 53 21 21 26 21 21 27 24 24 28 25 25 28 26 26 27 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 51 9 12 12 6 7 10 7 10 10 8 11 29 11 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 14 15 15 36 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 18 43 43 19 44 44 13 21 45 21 45 45 3 20 20 22 46 46 22 47 47 23 48 49 48 49 49 24 25 25 19 50 50 52 53 54 53 54 54 26 55 55 27 56 56 28 57 57 28 58 58 27 59 59 122.5706 110.2977 110.1521 110.4294 111.3644 100.2879 110.0344 106.8991 112.0867 111.8247 114.6055 110.1482 111.2801 107.4485 111.3758 107.4816 108.9438 111.8127 110.165 109.0265 109.771 109.3975 106.5202 110.7833 108.2763 112.5813 109.1608 108.659 107.2733 109.3975 108.3555 112.8519 109.4236 109.7011 107.0348 118.954 121.7707 119.2595 112.0724 111.0325 111.1359 107.3983 108.0107 106.9623 110.417 113.0881 108.5261 109.4646 108.7928 106.392 112.4166 110.5808 109.4677 109.1506 109.374 105.6201 120.4234 119.4906 120.0851 120.2353 120.4869 119.2777 107.922 105.3224 108.1802 112.7199 110.9932 111.3843 123.6655 107.4355 128.8982 120.076 119.9413 119.9827 120.2643 119.7361 119.9993 110.681 110.5162 108.0846 110.9581 110.6449 105.8116 119.3119 120.683 120.0048 119.7404 120.1111 120.1484 111.8379 111.1365 111.3068 107.6026 107.1661 107.571 119.8342 119.8882 120.2776 119.9113 119.2806 120.7996 120.1752 119.8956 119.9285 120.1248 119.85 120.025 119.9475 120.0206 120.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 17 17 17 5 5 51 51 51 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 5 11 11 11 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 5 5 15 15 5 5 14 14 4 4 4 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 10 10 43 43 10 10 44 44 2 2 13 13 45 45 1 1 1 3 3 3 14 14 46 46 15 15 47 47 17 17 17 48 48 48 49 49 49 16 16 25 25 16 16 24 24 21 21 55 55 21 21 56 56 24 24 57 57 25 25 58 58 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 5 5 5 17 17 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 6 7 10 3 20 13 21 45 6 32 33 6 32 33 7 34 35 7 34 35 13 39 40 13 39 40 8 11 29 8 11 29 8 11 29 9 30 31 9 30 31 9 30 31 14 15 14 15 14 15 4 32 33 4 32 33 4 32 33 36 37 38 36 37 38 36 37 38 4 34 35 4 34 35 4 34 35 18 43 18 43 19 44 19 44 16 41 42 16 41 42 16 41 42 2 21 45 2 21 45 2 21 45 22 46 22 46 22 47 22 47 24 25 24 25 24 25 23 48 49 23 48 49 19 50 19 50 18 50 18 50 52 53 54 52 53 54 52 53 54 26 55 26 55 27 56 27 56 28 57 28 57 28 58 28 58 27 59 27 59 26 59 26 59 -172.1116 -53.8853 71.1422 3.7656 -175.9446 71.973 -167.3968 -48.194 -62.4673 177.8592 59.4337 174.1113 54.4378 -63.9877 62.4477 -178.3241 -59.9796 -174.6775 -55.4494 62.8952 -161.1745 75.7872 -42.0136 76.1098 -46.9285 -164.7292 66.7811 -169.194 -50.0097 -49.9248 74.1001 -166.7156 179.7939 -56.1812 63.0031 -59.1322 63.2197 179.7753 51.5462 173.8981 -69.5463 -179.6165 -57.2646 59.2909 34.9689 -146.4878 -73.8592 104.6841 157.1726 -24.2841 55.225 174.3668 -68.9461 -68.7445 50.3973 167.0844 171.9953 -68.8629 47.8242 54.3146 174.4212 -66.6476 177.641 -62.2523 56.6789 -63.9732 56.1335 175.0647 -57.1119 -175.6779 67.1794 -179.6887 61.7453 -55.3974 63.7653 -54.8007 -171.9434 178.9842 -1.3663 0.4037 -179.9468 -178.884 1.2268 -0.345 179.7658 56.4455 -65.8276 178.2097 -178.4301 59.2968 -56.6659 -62.5535 175.1734 59.2107 -176.1038 68.0149 -57.7226 -53.025 -168.9063 65.3562 62.0786 -53.8026 -179.5401 -0.2233 179.7454 -179.8707 0.098 0.107 -179.7004 179.9976 0.1901 150.2502 -29.9379 -92.3222 87.4897 33.2037 -146.9843 -136.36 -13.0293 102.3269 43.9499 167.2807 -77.3631 -0.019 179.885 -179.9877 -0.0837 0.077 -179.8269 179.884 -0.02 66.7663 -172.9543 -53.074 -56.3088 63.9706 -176.1491 -173.4454 -53.1659 66.7144 179.3055 -0.7512 -0.5077 179.4356 -179.546 1.5062 0.2646 -178.6831 0.3298 -179.9707 -179.6133 0.0862 0.1574 -179.7042 179.0889 -0.7727 0.0913 179.8334 -179.6081 0.134 -0.3358 179.9221 179.5256 -0.2165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 345 354 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= 26565 NPrTT= 134067 LenC2= 22063 LenP2D= 66696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 8.43D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00272 0.00323 0.00394 0.00403 0.00425 0.00487 0.00507 0.00609 0.00634 0.00751 0.00859 0.01189 0.01460 0.01486 0.01749 0.02060 0.02080 0.02085 0.02092 0.02102 0.02103 0.02104 0.02108 0.02109 0.02111 0.02113 0.02115 0.02116 0.02117 0.02121 0.02129 0.02239 0.02497 0.03302 0.03451 0.03768 0.03881 0.04273 0.04410 0.04582 0.04648 0.04768 0.04793 0.04919 0.05169 0.05282 0.05352 0.05399 0.05476 0.05611 0.05624 0.05682 0.05727 0.05821 0.05933 0.07459 0.07716 0.08005 0.08215 0.08564 0.08822 0.08999 0.09163 0.09470 0.09496 0.09560 0.10266 0.12617 0.12746 0.13027 0.13155 0.14752 0.15338 0.15934 0.15979 0.15988 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16013 0.16027 0.16042 0.16135 0.16823 0.17533 0.17874 0.18221 0.19619 0.19760 0.21785 0.21983 0.22000 0.22012 0.22048 0.22198 0.23044 0.23512 0.23647 0.24335 0.25063 0.25222 0.25655 0.26602 0.27027 0.27687 0.28524 0.28757 0.29348 0.29456 0.29850 0.30715 0.30980 0.31372 0.31557 0.31662 0.31687 0.31939 0.32081 0.32119 0.32274 0.32342 0.32366 0.32386 0.32470 0.32476 0.32489 0.32536 0.32607 0.32741 0.32767 0.33050 0.33628 0.33872 0.34046 0.34083 0.34159 0.34336 0.34630 0.34764 0.34878 0.34953 0.34967 0.34992 0.35015 0.35045 0.35068 0.35291 0.38601 0.41309 0.41561 0.41692 0.41725 0.41996 0.45269 0.45435 0.45608 0.45841 0.45888 0.45982 0.46106 0.48897 0.51498 0.52419 0.92147 RFO step: Lambda=-2.73925552D-07. 1 2 3 0.00178372 0.00000176 0.00000000 0.00000133 0.00000014 0.00000014 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 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.89638 2.64222 2.79800 1.87237 2.36427 2.81093 2.80684 2.80931 2.95691 2.91694 2.89770 2.92868 2.92167 2.09394 2.90896 2.08274 2.08952 2.09143 2.11175 2.08734 2.11736 2.68382 2.67517 2.08525 2.08920 2.08607 2.91448 2.11870 2.08989 2.93609 2.09819 2.09235 2.66489 2.07153 2.67060 2.06745 2.87577 2.09569 2.88070 2.67325 2.07105 2.66901 2.07079 2.91006 2.08811 2.09581 2.67747 2.67781 2.07055 2.08647 2.08670 2.08406 2.67124 2.07276 2.66964 2.06816 2.67245 2.07149 2.67397 2.07157 2.07125 2.10105 1.89394 1.92701 1.93756 1.97303 1.77091 1.91778 1.87777 1.91352 1.95532 2.01248 1.92071 1.96466 1.86236 1.94484 1.87386 1.89306 1.95593 1.92123 1.88363 1.92343 1.88713 1.89061 1.95248 1.88667 1.93970 1.89950 1.90439 1.87921 1.93861 1.90496 1.93862 1.89350 1.91759 1.86863 2.07374 2.14099 2.06808 1.95091 1.91161 1.94001 1.88246 1.89892 1.87759 1.99000 1.94106 1.87240 1.89585 1.89483 1.86506 1.99581 1.92137 1.89354 1.89463 1.89285 1.86075 2.11051 2.08385 2.08872 2.10701 2.09911 2.07697 1.90972 1.86584 1.92161 1.96862 1.89122 1.90681 2.17597 1.91275 2.19435 2.09674 2.09170 2.09475 2.10060 2.08838 2.09418 1.96780 1.89731 1.86545 1.95458 1.92442 1.84834 2.09716 2.10540 2.08033 2.08342 2.09988 2.09987 1.94085 1.92751 1.93003 1.88971 1.87597 1.89825 2.10336 2.08015 2.09968 2.09982 2.07375 2.10911 2.09617 2.09204 2.09493 2.10000 2.09076 2.09240 2.08667 2.09819 2.09829 -3.12040 -1.09626 1.10742 0.09522 -3.03050 0.90848 3.04553 -1.16826 -1.05026 -3.14134 1.08320 3.03059 0.93951 -1.11913 1.03116 3.11812 -1.10873 -3.06973 -0.98277 1.07357 -2.91672 1.21567 -0.81807 1.18989 -0.96090 -2.99464 1.11188 -2.99052 -0.91586 -0.91539 1.26540 -2.94313 3.11028 -0.99212 1.08254 -1.00751 1.13962 -3.08343 0.92455 3.07168 -1.15137 -3.13269 -0.98556 1.07457 0.84366 -2.32808 -1.08816 2.02328 2.99025 -0.18149 0.99471 3.07825 -1.15882 -1.19739 0.88615 2.93226 3.01522 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0.00015 -0.00007 0.00013 0.00010 -0.00023 -0.00009 0.00002 0.00004 0.00012 -0.00046 0.00038 -0.00008 0.00005 0.00013 -0.00009 0.00003 -0.00006 -0.00007 0.00022 0.00004 0.00002 0.00005 -0.00027 -0.00006 -0.00005 0.00012 -0.00005 0.00000 0.00011 -0.00003 0.00001 -0.00004 -0.00004 -0.00021 -0.00008 0.00022 -0.00006 0.00014 0.00003 -0.00031 0.00018 -0.00004 0.00020 -0.00007 0.00005 0.00003 0.00005 -0.00007 0.00005 -0.00008 0.00003 -0.00004 0.00005 0.00018 -0.00017 -0.00001 0.00000 0.00008 -0.00008 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00018 -0.00004 0.00007 -0.00020 0.00013 -0.00016 0.00007 -0.00009 0.00001 0.00002 -0.00002 0.00000 -0.00021 -0.00010 0.00031 0.00007 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00127 0.00117 0.00103 0.00101 0.00069 0.00451 0.00431 0.00444 0.00045 0.00030 0.00035 0.00047 0.00032 0.00038 -0.00039 -0.00016 -0.00020 -0.00024 -0.00002 -0.00005 -0.00067 -0.00036 -0.00047 -0.00085 -0.00053 -0.00065 -0.00016 0.00003 -0.00003 0.00006 0.00024 0.00018 -0.00028 -0.00010 -0.00016 0.00000 -0.00055 -0.00055 -0.00017 -0.00072 -0.00072 0.00031 -0.00024 -0.00024 0.00101 0.00195 0.00105 0.00199 0.00071 0.00165 -0.00024 -0.00003 -0.00012 -0.00033 -0.00012 -0.00021 -0.00013 0.00008 -0.00002 -0.00033 -0.00026 -0.00026 -0.00012 -0.00004 -0.00005 -0.00040 -0.00032 -0.00033 0.00027 0.00005 0.00025 0.00053 0.00032 0.00051 0.00066 0.00045 0.00064 0.00081 0.00094 -0.00009 0.00004 -0.00082 -0.00092 0.00012 0.00001 0.00099 0.00080 0.00066 0.00067 0.00049 0.00035 0.00075 0.00056 0.00042 -0.00106 -0.00099 -0.00086 -0.00088 -0.00081 -0.00069 -0.00075 -0.00068 -0.00055 0.00007 0.00008 -0.00006 -0.00005 -0.00013 -0.00005 -0.00003 0.00005 0.00008 -0.00021 -0.00003 -0.00032 -0.00016 -0.00046 -0.00044 -0.00060 -0.00076 -0.00076 -0.00092 -0.00108 -0.00008 0.00003 -0.00009 0.00002 0.00011 0.00000 0.00003 -0.00008 -0.00110 -0.00122 -0.00110 -0.00103 -0.00115 -0.00103 -0.00079 -0.00092 -0.00080 -0.00003 0.00002 0.00026 0.00031 0.00004 0.00007 -0.00025 -0.00022 -0.00008 -0.00004 -0.00013 -0.00009 0.00007 0.00005 0.00004 0.00003 -0.00010 -0.00001 -0.00014 -0.00004 0.00011 0.00001 0.00013 0.00003 2.89652 2.64208 2.79816 1.87235 2.36426 2.81092 2.80670 2.80920 2.95693 2.91692 2.89785 2.92865 2.92168 2.09388 2.90898 2.08276 2.08950 2.09147 2.11178 2.08740 2.11738 2.68392 2.67515 2.08530 2.08919 2.08605 2.91446 2.11870 2.08992 2.93599 2.09819 2.09233 2.66490 2.07154 2.67062 2.06742 2.87581 2.09565 2.88054 2.67330 2.07105 2.66901 2.07079 2.91005 2.08814 2.09585 2.67748 2.67785 2.07056 2.08649 2.08670 2.08407 2.67128 2.07277 2.66965 2.06815 2.67245 2.07150 2.67401 2.07157 2.07126 2.10124 1.89401 1.92718 1.93767 1.97285 1.77083 1.91763 1.87759 1.91352 1.95563 2.01255 1.92085 1.96459 1.86249 1.94494 1.87363 1.89298 1.95595 1.92128 1.88374 1.92296 1.88751 1.89054 1.95253 1.88680 1.93961 1.89953 1.90433 1.87914 1.93883 1.90500 1.93864 1.89355 1.91732 1.86857 2.07369 2.14111 2.06803 1.95091 1.91172 1.93998 1.88247 1.89888 1.87755 1.98978 1.94098 1.87262 1.89578 1.89497 1.86509 1.99550 1.92156 1.89350 1.89483 1.89278 1.86081 2.11053 2.08389 2.08865 2.10706 2.09903 2.07700 1.90969 1.86590 1.92179 1.96844 1.89121 1.90681 2.17604 1.91266 2.19436 2.09671 2.09175 2.09473 2.10059 2.08842 2.09415 1.96798 1.89727 1.86552 1.95438 1.92456 1.84819 2.09723 2.10531 2.08034 2.08344 2.09987 2.09987 1.94064 1.92740 1.93034 1.88978 1.87592 1.89823 2.10335 2.08015 2.09968 2.09980 2.07379 2.10908 2.09616 2.09206 2.09492 2.10000 2.09077 2.09238 2.08668 2.09819 2.09828 -3.11913 -1.09509 1.10845 0.09623 -3.02981 0.91299 3.04984 -1.16383 -1.04981 -3.14104 1.08355 3.03106 0.93983 -1.11876 1.03077 3.11796 -1.10893 -3.06997 -0.98279 1.07351 -2.91739 1.21532 -0.81854 1.18904 -0.96143 -2.99529 1.11173 -2.99049 -0.91590 -0.91533 1.26564 -2.94295 3.11000 -0.99221 1.08238 -1.00751 1.13908 -3.08398 0.92438 3.07096 -1.15209 -3.13238 -0.98580 1.07434 0.84466 -2.32613 -1.08711 2.02527 2.99096 -0.17984 0.99447 3.07822 -1.15894 -1.19772 0.88603 2.93205 3.01509 -1.18435 0.86168 0.92311 3.00845 -1.20235 3.09084 -1.10701 0.96538 -1.13358 0.95176 3.02415 -0.98814 -3.08215 1.16384 -3.13377 1.05541 -0.98180 1.08611 -1.00790 -3.04510 3.11393 -0.04332 0.00031 3.12624 -3.10927 0.04771 0.00321 -3.12300 0.99000 -1.14834 3.10464 -3.11835 1.02650 -1.00371 -1.09626 3.04859 1.01837 -3.10299 1.10587 -1.00733 -0.95018 -3.02451 1.14548 1.06516 -1.00917 -3.12236 -0.00474 3.13605 -3.13064 0.01016 -0.00231 -3.13676 3.12410 -0.01035 2.56555 -0.60253 -1.61799 1.49712 0.48630 -2.68177 -2.82557 -0.64767 1.34003 0.33177 2.50968 -1.78581 0.00563 -3.14085 -3.13517 0.00154 -0.00214 -3.13885 3.13228 -0.00442 1.14053 -3.04439 -0.94227 -1.00584 1.09242 -3.08864 -3.05896 -0.96070 1.14143 3.10794 -0.03606 -0.00755 3.13164 -3.11104 0.06462 0.00433 -3.10320 0.00426 3.13560 -3.13489 -0.00356 0.00218 -3.13130 3.10901 -0.02447 0.00229 3.13450 -3.12902 0.00318 -0.00550 -3.13771 3.12797 -0.00423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.008653 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.753506e-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 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 5 17 16 51 17 8 9 12 6 7 10 8 11 29 9 30 31 32 33 34 35 14 15 36 37 38 13 39 40 16 41 42 18 43 19 44 21 45 20 22 46 22 47 23 48 49 24 25 50 52 53 54 26 55 27 56 28 57 28 58 59 1.5327 1.3982 1.4806 0.9908 1.2511 1.4875 1.4853 1.4866 1.5647 1.5436 1.5334 1.5498 1.5461 1.1081 1.5394 1.1021 1.1057 1.1067 1.1175 1.1046 1.1205 1.4202 1.4156 1.1035 1.1056 1.1039 1.5423 1.1212 1.1059 1.5537 1.1103 1.1072 1.4102 1.0962 1.4132 1.094 1.5218 1.109 1.5244 1.4146 1.096 1.4124 1.0958 1.5399 1.105 1.1091 1.4169 1.417 1.0957 1.1041 1.1042 1.1028 1.4136 1.0969 1.4127 1.0944 1.4142 1.0962 1.415 1.0962 1.0961 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 A109 A110 5 16 8 8 9 1 1 1 6 6 7 5 5 5 8 8 11 5 5 5 9 9 30 4 4 4 6 6 32 4 4 4 7 7 34 5 5 14 6 6 6 36 36 37 4 4 4 13 13 39 12 12 12 16 16 41 10 10 18 10 10 19 2 2 2 13 13 21 1 1 3 14 14 22 15 15 22 17 17 17 23 23 48 16 16 24 18 18 19 20 20 20 52 52 53 21 21 26 21 21 27 24 24 28 25 25 28 26 26 27 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 51 9 12 12 6 7 10 7 10 10 8 11 29 11 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 14 15 15 36 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 18 43 43 19 44 44 13 21 45 21 45 45 3 20 20 22 46 46 22 47 47 23 48 49 48 49 49 24 25 25 19 50 50 52 53 54 53 54 54 26 55 55 27 56 56 28 57 57 28 58 58 27 59 59 120.381 108.5149 110.4097 111.0138 113.0462 101.4656 109.8809 107.5881 109.6367 112.0318 115.3067 110.0484 112.5665 106.7052 111.4312 107.364 108.4646 112.0668 110.0785 107.9238 110.2042 108.1244 108.3241 111.8686 108.0982 111.1365 108.8334 109.1135 107.6706 111.0743 109.1459 111.075 108.4896 109.87 107.0645 118.8164 122.6695 118.4923 111.7791 109.5274 111.1542 107.857 108.8001 107.578 114.0184 111.2147 107.2805 108.624 108.5659 106.8602 114.3515 110.0865 108.4919 108.5542 108.4522 106.6133 120.9231 119.3957 119.675 120.7228 120.2699 119.0015 109.419 106.905 110.1002 112.7935 108.3592 109.2523 124.6738 109.5923 125.727 120.1341 119.8456 120.0203 120.3555 119.6556 119.9876 112.7465 108.7076 106.8825 111.9891 110.2613 105.9023 120.1586 120.6305 119.1942 119.3713 120.3145 120.3136 111.2022 110.438 110.5825 108.2724 107.485 108.7614 120.5134 119.1839 120.3026 120.3106 118.8172 120.843 120.1018 119.865 120.0306 120.3211 119.7916 119.8856 119.5571 120.2173 120.2233 -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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 17 17 17 5 5 51 51 51 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 5 11 11 11 29 29 29 5 5 5 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 5 5 15 15 5 5 14 14 4 4 4 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 10 10 43 43 10 10 44 44 2 2 13 13 45 45 1 1 1 3 3 3 14 14 46 46 15 15 47 47 17 17 17 48 48 48 49 49 49 16 16 25 25 16 16 24 24 21 21 55 55 21 21 56 56 24 24 57 57 25 25 58 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 5 5 5 17 17 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 6 7 10 3 20 13 21 45 6 32 33 6 32 33 7 34 35 7 34 35 13 39 40 13 39 40 8 11 29 8 11 29 8 11 29 9 30 31 9 30 31 9 30 31 14 15 14 15 14 15 4 32 33 4 32 33 4 32 33 36 37 38 36 37 38 36 37 38 4 34 35 4 34 35 4 34 35 18 43 18 43 19 44 19 44 16 41 42 16 41 42 16 41 42 2 21 45 2 21 45 2 21 45 22 46 22 46 22 47 22 47 24 25 24 25 24 25 23 48 49 23 48 49 19 50 19 50 18 50 18 50 52 53 54 52 53 54 52 53 54 26 55 26 55 27 56 27 56 28 57 28 57 28 58 28 58 27 59 27 59 26 59 26 -178.786 -62.8112 63.4505 5.4556 -173.635 52.0523 174.4961 -66.9366 -60.1757 -179.9856 62.0629 173.6398 53.8299 -64.1216 59.0809 178.6552 -63.5253 -175.8828 -56.3086 61.5109 -167.1159 69.6529 -46.872 68.1756 -55.0556 -171.5804 63.7062 -171.3441 -52.475 -52.4479 72.5018 -168.629 178.2061 -56.8442 62.025 -57.7262 65.2956 -176.6675 52.9727 175.9946 -65.9686 -179.4901 -56.4683 61.5686 48.338 -133.3892 -62.3471 115.9257 171.3284 -10.3988 56.9928 176.3705 -66.3955 -68.6053 50.7724 168.0064 172.7596 -67.8627 49.3713 52.9095 172.386 -68.8747 177.0993 -63.4242 55.315 -64.9263 54.5502 173.2895 -56.6316 -176.5969 66.6686 -179.5825 60.4523 -56.2822 62.1913 -57.7739 -174.5084 178.3682 -2.536 0.0226 179.1184 -178.101 2.7862 0.1771 -178.9357 56.6664 -65.8407 177.8447 -178.7067 58.7862 -57.5283 -62.8539 174.639 58.3244 -177.7276 63.418 -57.6663 -54.3908 -173.2452 65.6705 61.0722 -57.7822 -178.8665 -0.2757 179.678 -179.369 0.5847 -0.1248 -179.7201 178.9992 -0.5962 146.9901 -34.5103 -92.7025 85.7971 27.8723 -153.6281 -161.8686 -37.0744 76.8218 19.0526 143.8468 -102.257 0.3268 -179.9592 -179.6268 0.0872 -0.1289 -179.8429 179.4651 -0.249 65.4105 -174.361 -53.9248 -57.5714 62.6571 -176.9067 -175.22 -54.9915 65.4447 178.074 -2.067 -0.4471 179.4119 -178.2517 3.6987 0.2623 -177.7874 0.2489 179.6588 -179.6086 -0.1986 0.121 -179.4133 178.1307 -1.4036 0.1375 179.5939 -179.2715 0.1849 -0.3217 -179.7781 179.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 350.26169999999973 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-0.60987 -0.57649 -0.24925 0.06429 0.13852 0.18428 0.12600 0.04405 0.07476 0.14659 -0.34356 0.23844 -0.12551 0.21478 1.02975 -0.18439 0.11340 0.02174 -0.15903 0.00983 0.39964 -0.62291 -0.07686 0.66377 0.24711 -0.82434 -0.77574 0.62760 1.92073 0.08210 0.82666 -1.24855 -0.66869 0.25525 -0.41959 -0.53678 -1.48883 0.20581 -0.82497 0.25150 -1.58889 1.36017 0.95969 0.54402 -0.02873 -0.40482 1.21316 0.67379 -0.22690 0.69734 -0.20784 -1.81258 -0.21985 0.20020 -0.00530 -0.13340 -0.07469 -0.09047 0.03399 -0.00198 0.02938 -0.08710 -0.04259 -0.06627 0.01165 -0.01008 0.00707 0.04418 -0.04853 0.00944 -0.01409 -0.01287 0.04191 0.00005 0.04229 0.01039 0.00703 0.02106 -0.00925 0.00131 -0.03080 0.00279 0.00377 -0.00028 -0.00308 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.8679 -0.4896 1.7311 2.5933 -178.3082 -162.1183 -158.6016 -7.5056 -2.9387 -1.5293 -11.9655 4.2244 7.7411 -7.5056 -2.9387 -1.5293 -34.7325 -0.5215 -26.3576 -18.8557 38.0447 93.5316 -10.9409 11.4532 5.4219 48.9386 -13507.4997 -3394.1480 -1421.4997 -149.5617 46.3154 47.2113 121.3106 -54.1943 182.2284 -2739.1319 -2574.6399 -754.3435 34.1942 7.7167 8.7881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:23,11,20,28,22,26,27,18,19,24,25,14,15,13,7,12,9,8,6,21,10,16,17,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,27.1/rA:59OOO1NCCCCCC3CCCC3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s5;s6;s4;s12;s10;s10;s2s13;s1s3;s14;s15;s17;s16;s18s19;s20;s21;s21;s24;s25;s26s27;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s20;s20;s22;s2;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027262 0.0853072 0.0760225 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= 319 320 320 320 321 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 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= 26565 NPrTT= 134067 LenC2= 21850 LenP2D= 65894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 8.49D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 314 314 315 316 318 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1211.39595948480 -1211.49517484155 -0.099215356748 -1211.79547338263 -0.300298541080 -1210.27587916106 1.519594221567 -1211.76612757247 -1.490248411404 -1211.94801984681 -0.181892274340 -1211.94843073680 -0.000410889993 -1211.94907405905 -0.000643322244 -1211.94914520933 -0.000071150286 -1211.94942472373 -0.000279514401 -1211.94944074107 -0.000016017337 -1211.94943460136 0.000006139710 -1211.94944291377 -0.000008312406 -1211.94944312730 -0.000000213539 -1211.94944313521 -0.000000007904 -1211.94944313542 -0.000000000207 -1211.94944313547 -0.000000000050 -1211.94944313555 -0.000000000082 -1211.94944314 18 1.206823412326e+03 -8.175519799129e+03 3.080427266642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34900343e-01 -1.92605641e-01 6.81049855e-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 7 6 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 1 0.009468294 0.001328712 0.018080582 0.020726981 0.000055388 -0.011057324 -0.025939151 -0.015705473 -0.062948567 -0.002960114 -0.011936790 0.013701028 -0.000753068 0.003029975 0.001652792 0.001639772 0.003722844 0.004488972 0.000876547 -0.002832273 -0.015014549 0.001496430 0.001608826 -0.003223861 0.008035315 0.008618006 -0.004977065 0.005601804 -0.005808579 -0.000718949 0.003252621 0.004566485 -0.003870604 0.002461775 0.006974116 -0.000850732 -0.002331124 -0.003616414 0.005434075 0.000046526 -0.001583790 0.007168971 0.004002308 -0.000414803 -0.005709348 -0.001461290 0.000870064 -0.004356475 0.013756521 0.009942680 0.056101240 -0.005627313 0.001881292 0.006613833 0.000628439 0.003661901 -0.008665593 -0.004430614 -0.000269731 0.010339186 -0.012846964 0.000057505 -0.004629731 -0.007668224 0.007216071 -0.002577709 -0.005995254 -0.010497706 -0.002123857 -0.005680245 0.001241030 0.001204171 0.004071149 -0.008216741 -0.005835762 -0.002904203 0.006735049 0.007065758 0.008077308 -0.002768519 -0.000408916 0.006167644 0.005170128 0.007065731 0.001594429 -0.002166580 -0.006961217 0.003888577 0.004078346 0.004324072 0.001986444 -0.002376438 0.004197866 -0.001622357 -0.001123428 -0.002228898 0.000227228 -0.003501506 -0.000572093 -0.002728876 0.001777881 0.003132216 0.000809339 -0.002410978 0.004074671 -0.003449569 0.003091632 -0.000639843 0.003525332 0.002038384 0.005301102 0.002225837 -0.001320642 -0.002756831 -0.004251344 -0.002339909 0.001304506 -0.003919292 -0.000829055 -0.004374510 -0.001784731 0.000184130 -0.001363364 0.000631752 0.002323088 -0.000186262 -0.000051849 -0.001352069 0.002904273 0.001435342 -0.000692798 -0.002279725 0.000670015 -0.002942897 0.009023534 -0.003512170 0.001210819 0.003456772 -0.000156291 0.002122956 -0.004321308 -0.001602674 0.000747452 -0.006336679 0.001091357 -0.001504765 -0.002458552 -0.003687196 0.003431815 -0.001259916 -0.008661857 -0.005274746 -0.010268640 0.005359830 -0.001065274 -0.000366163 -0.001899094 -0.002423315 0.004277131 -0.001458047 0.000678265 -0.002059297 -0.003337533 0.000996372 -0.001208737 -0.000091999 -0.000325463 -0.001605356 -0.001788979 0.004084672 0.003698048 0.005275027 -0.000995753 -0.000016263 0.003571478 0.002850551 0.003622167 0.062948567 0.008435959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1211.96538389454 -1211.96565806976 -0.000274175219 -1211.96565872475 -0.000000654996 -1211.96613471144 -0.000475986689 -1211.96614372330 -0.000009011853 -1211.96613568105 0.000008042248 -1211.96614807768 -0.000012396637 -1211.96614843052 -0.000000352836 -1211.96614843308 -0.000000002564 -1211.96614843377 -0.000000000691 -1211.96614843374 0.000000000032 -1211.96614843 11 1.205734861369e+03 -8.106011939974e+03 3.046330555322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 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 V V V V V V V V V V V V V V V V -18.798158 -18.756090 -18.754903 -13.991117 -10.024262 -9.975581 -9.948648 -9.921745 -9.920887 -9.918356 -9.916595 -9.913873 -9.911158 -9.908908 -9.908430 -9.908072 -9.906824 -9.906591 -9.904811 -9.900469 -9.899643 -9.898953 -9.898273 -9.897970 -9.896283 -9.893210 -9.888578 -9.881761 -0.997971 -0.925640 -0.922303 -0.845045 -0.783661 -0.769117 -0.748139 -0.712465 -0.705902 -0.698484 -0.680834 -0.676158 -0.665297 -0.663896 -0.628399 -0.610533 -0.594007 -0.576138 -0.571529 -0.544864 -0.539227 -0.538868 -0.527395 -0.507484 -0.504816 -0.476809 -0.463414 -0.451883 -0.447876 -0.439212 -0.435325 -0.427831 -0.422584 -0.414616 -0.410965 -0.404943 -0.402906 -0.396008 -0.389768 -0.387428 -0.383442 -0.377278 -0.375799 -0.363946 -0.363593 -0.361788 -0.358287 -0.353213 -0.343671 -0.337541 -0.331093 -0.326774 -0.323620 -0.322653 -0.319223 -0.313983 -0.310428 -0.308310 -0.305206 -0.303590 -0.301624 -0.296541 -0.291472 -0.288042 -0.279240 -0.273090 -0.269032 -0.255333 -0.230122 -0.227312 -0.222197 -0.217360 -0.214396 -0.208523 -0.167502 -0.048204 -0.041452 -0.038865 -0.031534 -0.029674 0.041888 0.045975 0.068839 0.076229 0.078597 0.084655 0.091341 0.092774 0.098958 0.100075 0.105022 0.112813 0.116686 0.119955 0.122486 0.124491 0.126183 0.133446 0.135250 0.139885 0.141450 0.142290 0.147457 0.148475 0.151412 0.155595 0.156558 0.162163 0.164216 0.166402 0.169057 0.172339 0.177235 0.181029 0.185766 0.186717 0.189709 0.192614 0.194336 0.194768 0.199298 0.205176 0.207670 0.215340 0.216297 0.220320 0.222442 0.226047 0.233292 0.235278 0.240662 0.247099 0.255957 0.258187 0.263804 0.270486 0.272605 0.277981 0.280223 0.285576 0.288783 0.294835 0.296601 0.302053 0.307496 0.309843 0.317448 0.323316 0.326168 0.332824 0.340666 0.344471 0.348088 0.355648 0.356431 0.358152 0.365710 0.366656 0.370548 0.375702 0.376917 0.379478 0.381114 0.382992 0.390618 0.397525 0.400084 0.401454 0.407495 0.412054 0.413747 0.416583 0.423268 0.426243 0.429834 0.435883 0.440063 0.441538 0.447818 0.451255 0.462822 0.468259 0.474337 0.482116 0.486966 0.495435 0.500204 0.502279 0.515563 0.519605 0.534582 0.545374 0.546266 0.548061 0.555597 0.565940 0.572817 0.590185 0.591937 0.605185 0.614306 0.622751 0.629645 0.633784 0.636877 0.647508 0.652578 0.653524 0.664491 0.670979 0.698488 0.705439 0.714707 0.721053 0.727291 0.750012 0.760978 0.776597 0.805367 0.810837 0.820252 0.829836 0.850488 0.866047 0.878587 0.892487 0.899369 0.901272 0.910691 0.919314 0.926847 0.936141 0.940489 0.946503 0.949992 0.962969 0.976584 0.980577 0.989861 0.996770 1.025860 1.029817 1.036650 1.041639 1.054688 1.060795 1.071670 1.077835 1.080513 1.088851 1.091023 1.102853 1.109655 1.110816 1.122947 1.133436 1.145210 1.150647 1.160028 1.171385 1.182522 1.187977 1.194546 1.207688 1.214447 1.222307 1.247667 1.262149 1.266000 1.284971 1.302984 1.319198 1.343794 1.351536 1.370921 1.402926 1.412290 1.431951 1.471670 1.504453 1.520688 1.556708 1.621127 1.717017 1.751004 1.823125 22.326496 22.344807 22.401818 22.505780 22.533083 22.555734 22.563541 22.569602 22.573170 22.590297 22.602650 22.630450 22.643435 22.649283 22.655138 22.663161 22.671730 22.686557 22.692132 22.700667 22.716307 22.732299 22.784935 22.795983 31.558123 41.533939 41.553404 41.583179 29.114921 29.116619 29.118219 22.049000 15.957288 15.959370 15.959412 15.957320 15.958041 15.953771 15.957302 15.956459 15.957071 15.955445 15.955586 15.955870 15.954139 15.954241 15.954491 15.956379 15.955888 15.956195 15.956036 15.954917 15.954221 15.954643 15.957697 15.956251 2.476189 2.769886 2.510618 1.698529 1.507841 1.505516 1.506168 1.495986 1.496389 1.440632 1.589228 1.605209 1.606870 1.593496 1.523674 1.587508 1.518980 1.526495 1.366899 1.474474 1.512218 1.434200 1.479607 1.508461 1.561071 1.067856 1.268796 1.147327 1.480825 1.370492 1.287019 1.152524 1.090596 1.349100 1.131600 1.360636 1.356905 1.367420 1.319193 1.309140 1.611306 1.383847 1.258506 1.296215 1.224080 1.279909 1.349082 1.276001 1.344134 1.340859 1.298886 1.192852 1.161381 1.150180 1.257146 1.369502 1.044824 1.331273 1.338051 1.273801 1.291753 1.636978 1.504502 1.550072 1.579582 1.693077 1.877001 2.178020 1.561654 1.310929 1.791751 1.181740 1.958469 1.564929 1.702774 1.684202 1.871875 1.570769 1.440799 1.373115 1.487551 2.011452 1.292111 1.178277 1.225199 1.374290 1.350843 1.156018 1.447925 1.395924 1.219840 1.335720 1.298736 1.453946 1.249851 1.354085 1.233961 1.188960 1.263307 1.218976 1.349094 1.345129 1.429434 1.160016 1.713361 1.389882 1.240476 1.204332 1.301974 1.054464 1.261508 1.220868 1.409001 1.169577 1.508130 1.268647 1.258069 1.365932 1.465060 1.455872 1.384095 1.607439 1.503107 1.526739 1.398788 1.379508 1.451750 1.459601 1.167273 1.530370 1.374432 1.310974 1.421862 1.463259 1.330436 1.387715 1.431591 1.473432 1.511359 1.383455 1.476354 1.501586 1.630110 1.395176 1.631184 1.596287 1.489080 1.744538 1.693802 1.678694 1.722289 1.469253 1.694152 1.724514 1.614209 1.649613 1.843548 1.886687 1.941136 1.808338 1.873513 2.291527 2.074333 1.513569 1.938538 2.129788 2.085781 1.954373 1.959240 1.959259 1.824003 1.771752 2.068294 2.018039 2.101619 2.058806 2.071113 1.840401 1.961592 1.906079 2.314392 1.975966 2.048630 2.268239 2.104981 2.349573 2.150158 2.004396 1.964936 2.326290 2.040856 2.006337 1.923320 1.997011 2.070522 2.081463 1.961894 2.173559 2.260281 2.253106 2.749767 2.072704 2.803302 2.686632 2.016805 2.401615 2.080602 2.001365 2.080625 2.065716 2.425560 2.333688 2.685807 2.309630 2.508804 2.609109 2.309362 2.327103 2.567084 2.557348 2.452306 2.618108 2.586696 2.832404 2.819989 2.883500 2.880262 2.964465 2.907324 2.813089 2.936613 2.978284 2.839019 2.880166 2.914187 2.873859 2.948468 2.898896 2.845765 2.899768 2.757800 2.976959 2.939050 2.838591 3.050470 2.990169 2.940988 2.705921 2.795854 2.701995 2.639868 2.664542 2.820312 2.683321 2.746604 2.733595 2.693592 2.678783 2.732652 2.753988 2.691832 2.710990 2.917330 2.741781 2.855438 2.739097 2.782926 2.729977 2.963845 3.061132 2.829945 2.778186 2.892021 2.880641 2.880079 2.981062 3.012682 2.937843 3.356935 2.954886 2.972837 3.058580 4.117521 5.136697 4.816031 5.442579 57.408699 57.407431 57.405418 57.411247 57.415158 57.405453 57.406391 57.405154 57.403982 57.405939 57.411864 57.399955 57.392215 57.393551 57.393336 57.378073 57.384466 57.392821 57.396295 57.397573 57.392525 57.396762 57.382933 57.383063 80.072783 105.847862 105.843720 105.842404 1.205734861369D+03 PT15861.700S 2018-04-21T22:58:40.000+02:00 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13233 0.85927 0.93973 0.92621 1.14655 1.09684 1.20209 0.33145 0.27578 0.39952 1.13229 0.85950 0.93948 0.91999 1.14031 1.32194 0.99859 0.41111 0.50851 0.24005 1.13243 0.85921 0.97191 0.83662 1.13768 1.18336 1.09778 0.37858 0.40220 0.20247 1.15951 0.83074 0.83522 0.79624 0.93245 1.06079 0.98440 0.10473 0.24956 0.14977 1.17448 0.81364 0.74109 0.57033 0.86807 0.79799 0.84689 -0.00763 -0.03175 -0.04398 1.17432 0.81394 0.72121 0.61629 0.86921 0.86726 0.88198 0.05040 0.04106 0.12735 1.17420 0.81410 0.71569 0.68763 0.91098 0.89645 0.88582 0.15256 0.15210 0.17878 1.17434 0.81411 0.72867 0.65885 0.89665 0.90068 0.82871 0.14598 0.14225 0.11421 1.17432 0.81411 0.72717 0.65767 0.85195 0.88302 0.89627 0.07621 0.14477 0.15230 1.17434 0.81376 0.75236 0.41822 0.85982 0.83580 0.91346 -0.04287 0.07729 -0.23106 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0.85698 0.93580 0.23312 0.11811 0.22166 1.17434 0.81394 0.75207 0.54252 0.94166 0.84013 0.85301 0.21551 0.15720 0.15205 1.17435 0.81401 0.75200 0.54610 0.91642 0.84901 0.86421 0.06299 0.23956 0.17061 1.17438 0.81411 0.75462 0.50828 0.92035 0.84648 0.85772 -0.03282 0.20685 0.19227 1.17438 0.81411 0.75504 0.51121 0.93990 0.83585 0.84656 0.16091 0.10689 0.08618 1.17439 0.81415 0.75499 0.52043 0.92334 0.84170 0.85712 0.04814 0.15004 0.16501 0.51079 0.26329 0.50272 0.22160 0.51213 0.27988 0.51478 0.27525 0.51275 0.26886 0.51614 0.27882 0.51432 0.28261 0.51395 0.23790 0.51513 0.27017 0.51158 0.25642 0.51516 0.28863 0.51186 0.25205 0.51645 0.28241 0.51018 0.25010 0.51724 0.22433 0.52040 0.25222 0.51278 0.25948 0.51986 0.25135 0.51953 0.25180 0.50705 0.24933 0.50539 0.26341 0.51941 0.24819 0.49793 0.16526 0.51352 0.26852 0.51393 0.26152 0.50932 0.24553 0.51921 0.21649 0.51334 0.21193 0.52076 0.25165 0.52012 0.25279 0.52029 0.25092 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 N C 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 H -0.309763 -0.471777 -0.202245 -0.103410 0.270873 -0.163012 -0.568332 -0.404442 -0.377783 0.428876 -0.765745 -0.354154 -0.502986 -0.377244 -0.380223 -0.182349 0.272262 -0.254244 -0.263912 -0.499081 0.453005 -0.241399 -0.687893 -0.442441 -0.389260 -0.242235 -0.231031 -0.249297 0.225915 0.275688 0.207991 0.209968 0.218384 0.205037 0.203069 0.248143 0.214702 0.232005 0.196208 0.236091 0.201138 0.239726 0.258433 0.227374 0.227741 0.228788 0.228665 0.243620 0.231194 0.232400 0.336811 0.217954 0.224549 0.245159 0.264292 0.274731 0.227587 0.227088 0.228789 0.00000 -9.97558 -9.94865 -9.92174 -9.92089 -9.91836 -9.91659 -9.91387 -9.91116 -9.90891 -9.90843 -9.90807 -9.90682 -9.90659 -9.90481 -9.90047 -9.89964 -9.89895 -9.89827 -9.89797 -9.89628 -9.89321 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13241 0.85922 0.94424 0.93766 1.13504 1.08551 1.18901 0.33146 0.29712 0.40305 1.13237 0.85943 0.94427 0.93305 1.14394 1.20947 1.07777 0.42294 0.41274 0.33133 1.13253 0.85914 0.97496 0.86232 1.13494 1.17659 1.06708 0.39283 0.41217 0.22636 1.15941 0.83084 0.82923 0.77304 0.93915 1.08565 0.98101 0.09742 0.25914 0.13368 1.17455 0.81363 0.74031 0.59228 0.86584 0.76881 0.84536 -0.00636 -0.02441 -0.02235 1.17433 0.81396 0.72020 0.62854 0.86702 0.86199 0.88565 0.04579 0.03914 0.12255 1.17421 0.81409 0.71698 0.68693 0.90242 0.90262 0.88532 0.13973 0.15499 0.17862 1.17433 0.81411 0.72837 0.65928 0.89350 0.90555 0.83158 0.13502 0.14872 0.11674 1.17431 0.81411 0.72658 0.65779 0.85642 0.88400 0.89403 0.08039 0.15195 0.14139 1.17438 0.81380 0.75061 0.44502 0.84585 0.82287 0.92015 -0.02085 0.07842 -0.26444 1.17422 0.81428 0.72127 0.71540 0.91728 0.87823 0.91776 0.22187 0.17795 0.21128 1.17434 0.81417 0.73091 0.62995 0.83963 0.89219 0.89713 0.07961 0.15874 0.12709 1.17431 0.81411 0.72600 0.63837 0.90118 0.87249 0.88411 0.19541 0.15224 0.15524 1.17437 0.81400 0.75035 0.54842 0.85831 0.82918 0.93128 0.10919 0.15088 0.20499 1.17437 0.81398 0.75083 0.57324 0.86207 0.83213 0.92324 0.15400 0.14118 0.16506 1.17444 0.81398 0.73980 0.62270 0.87082 0.89380 0.78155 0.11638 0.07945 0.08746 1.17468 0.81394 0.81011 0.25284 0.75289 0.78867 0.88304 0.10736 0.07592 0.04893 1.17441 0.81412 0.75355 0.53804 0.85874 0.82492 0.92249 0.15219 0.15507 0.05701 1.17441 0.81409 0.75357 0.53797 0.84832 0.82489 0.93243 0.08870 0.15408 0.11708 1.17424 0.81421 0.72551 0.64738 0.92008 0.87810 0.88522 0.17481 0.10981 0.16720 1.17440 0.81394 0.75780 0.39856 0.90553 0.85656 0.82424 -0.19128 -0.05561 0.05317 1.17442 0.81415 0.75532 0.54078 0.86157 0.83274 0.90782 0.17354 0.19787 -0.01918 1.17424 0.81442 0.72497 0.68215 0.91289 0.87384 0.92196 0.21234 0.15664 0.19010 1.17438 0.81397 0.75168 0.56122 0.93266 0.85526 0.82718 0.20929 0.13015 0.17582 1.17439 0.81403 0.75211 0.55757 0.90716 0.87280 0.83181 0.07474 0.23297 0.17003 1.17441 0.81414 0.75456 0.51994 0.90730 0.86826 0.82907 -0.01277 0.18909 0.19254 1.17442 0.81414 0.75495 0.52332 0.92819 0.85344 0.82145 0.15951 0.06520 0.13099 1.17442 0.81418 0.75486 0.53389 0.91009 0.86058 0.83137 0.04760 0.12400 0.19418 0.51574 0.26163 0.50826 0.22733 0.51192 0.27278 0.51606 0.27410 0.51091 0.27153 0.51899 0.27484 0.51084 0.29288 0.51026 0.24637 0.51105 0.27731 0.50976 0.25981 0.51146 0.29996 0.51474 0.25118 0.51506 0.28839 0.51040 0.25136 0.51572 0.23938 0.51893 0.23931 0.51579 0.26064 0.51633 0.25933 0.51610 0.25931 0.50843 0.25437 0.50625 0.25443 0.51585 0.25548 0.49087 0.17704 0.51001 0.27068 0.51077 0.27448 0.50791 0.25094 0.51526 0.22711 0.51248 0.22094 0.51666 0.25954 0.51641 0.26159 0.51630 0.25863 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 N C 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 H -0.314742 -0.467302 -0.238909 -0.088580 0.252337 -0.159164 -0.555903 -0.407214 -0.380962 0.434187 -0.749545 -0.343748 -0.513467 -0.370961 -0.390099 -0.180370 0.291625 -0.250537 -0.245536 -0.496563 0.462704 -0.239007 -0.663534 -0.431612 -0.387593 -0.236539 -0.225621 -0.245170 0.222627 0.264410 0.215296 0.209840 0.217556 0.206167 0.196285 0.243367 0.211639 0.230434 0.188582 0.234080 0.196550 0.238238 0.244891 0.241765 0.223574 0.224342 0.224590 0.237200 0.239319 0.228669 0.332095 0.219315 0.214749 0.241146 0.257633 0.266585 0.223802 0.222005 0.225071 0.00000 -6.68326005e-01 -2.87112025e-01 8.46749089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6987 -0.7298 2.1522 2.8373 -179.4924 -159.2257 -161.3204 -9.5960 -0.2424 0.9171 -12.8129 7.4538 5.3591 -9.5960 -0.2424 0.9171 -41.9374 -4.7495 -18.3884 -11.6959 38.3578 101.6966 -29.0077 7.3994 5.3440 51.9740 -14315.7578 -3449.0786 -1379.0566 -297.6223 233.4780 -63.0686 84.5129 39.4821 108.4812 -2794.8588 -2700.1238 -740.4291 27.7381 -3.0860 -62.0655 0 -1211.9661484 9.786E-9 2.974E-5 -9.5260826,5.5417389,3.9843437,-7.1343712,-0.1802056,0.6818775 C01 [X(C24H31N1O3)] -0.668326 -0.287112 0.8467491 @ -0.000077892 -0.000133563 0.000017762 0.000075567 -0.000049250 -0.000007371 -0.000003146 -0.000005494 -0.000086676 -0.000024786 -0.000068488 0.000019615 0.000103780 0.000137991 -0.000023687 -0.000012939 -0.000062331 0.000009808 -0.000017496 0.000022239 0.000016625 0.000016965 0.000042792 0.000008327 0.000072348 0.000021854 0.000010273 0.000019538 0.000006371 -0.000052908 -0.000001718 -0.000009234 0.000011810 0.000019349 0.000048215 0.000011324 -0.000003091 0.000001640 -0.000031788 -0.000023868 -0.000009320 0.000020148 -0.000031837 -0.000017147 0.000000669 -0.000062543 0.000002350 -0.000004726 0.000071518 0.000053065 0.000088393 -0.000007471 -0.000007389 0.000041701 0.000000891 0.000008315 -0.000020073 0.000013505 -0.000060951 -0.000072664 -0.000028958 0.000041058 0.000003222 -0.000008481 0.000006445 -0.000023135 -0.000019200 0.000042856 0.000023942 -0.000011685 -0.000015008 0.000001897 0.000007742 -0.000029610 -0.000000514 -0.000003999 0.000019947 0.000022140 0.000016154 -0.000016542 -0.000000767 -0.000001130 0.000018002 0.000017576 0.000032868 -0.000013387 -0.000015818 0.000003524 -0.000035791 -0.000004442 -0.000037944 -0.000006689 -0.000005041 -0.000006038 0.000001918 0.000013374 -0.000001679 -0.000012158 -0.000006296 0.000011486 -0.000006574 -0.000013228 -0.000019802 -0.000001054 0.000004642 -0.000022287 0.000017479 -0.000005304 0.000003462 0.000005069 0.000007219 0.000004329 -0.000002513 0.000005264 -0.000002340 -0.000002168 -0.000017805 -0.000004185 -0.000004384 0.000000981 -0.000018026 -0.000001160 -0.000015878 -0.000000283 0.000007288 0.000006884 0.000003349 0.000011307 0.000014549 0.000016391 0.000011063 0.000004962 0.000000243 -0.000015790 0.000035989 -0.000008300 0.000003158 0.000006893 -0.000002341 0.000007301 -0.000004057 -0.000008084 0.000000674 0.000004119 -0.000002486 0.000018886 0.000011502 -0.000013572 0.000005692 0.000001704 -0.000024137 0.000027348 -0.000027048 0.000028453 0.000000498 -0.000030560 0.000002091 -0.000003207 0.000004176 -0.000016462 -0.000027743 -0.000017954 -0.000012647 0.000008010 0.000002618 0.000004056 0.000003197 -0.000000240 -0.000005722 0.000006905 0.000014752 0.000011476 0.000001110 0.000007932 0.000007490 0.000006901 0.000015190 350.26169999999973 AuxInfo=1/0/N:23,11,20,28,22,26,27,18,19,24,25,14,15,13,7,12,9,8,6,21,10,16,17,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,27.1/rA:59OOO1NCCCCCC3CCCC3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s5;s6;s4;s12;s10;s10;s2s13;s1s3;s14;s15;s17;s16;s18s19;s20;s21;s21;s24;s25;s26s27;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s20;s20;s22;s2;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000297056 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:23,11,20,28,22,26,27,18,19,24,25,14,15,13,7,12,9,8,6,21,10,16,17,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,27.1/rA:59OOO1NCCCCCC3CCCC3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s5;s6;s4;s12;s10;s10;s2s13;s1s3;s14;s15;s17;s16;s18s19;s20;s21;s21;s24;s25;s26s27;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s20;s20;s22;s2;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28103.inp" -scrdir="/scratch/" chk=000297056-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 000297056 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 14 12 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 1 15.9949146 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 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 1.0078250 0 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 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 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| 0.000514 0.000079 0.095615 0.022484 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.246326e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2641.9803302203 342 796 342 103 103 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 C24H31NO3 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 0 350.26169999999973 AuxInfo=1/0/N:23,11,20,28,22,26,27,18,19,24,25,14,15,13,7,12,9,8,6,21,10,16,17,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,27.1/rA:59OOO1NCCCCCC3CCCC3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s5;s6;s4;s12;s10;s10;s2s13;s1s3;s14;s15;s17;s16;s18s19;s20;s21;s21;s24;s25;s26s27;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s19;s20;s20;s22;s2;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027262 0.0853072 0.0760225 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= 26565 NPrTT= 134067 LenC2= 21850 LenP2D= 65894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 8.49D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 314 315 315 317 318 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1211.42762722233 -1211.46799961166 -0.040372389336 -1211.74943316817 -0.281433556505 -1210.63417010337 1.115263064793 -1211.85768982582 -1.223519722447 -1211.96099164589 -0.103301820072 -1211.96541877857 -0.004427132679 -1211.96570003560 -0.000281257031 -1211.96577760867 -0.000077573064 -1211.96610005730 -0.000322448627 -1211.96611101880 -0.000010961507 -1211.96610386483 0.000007153976 -1211.96611518260 -0.000011317774 -1211.96611581302 -0.000000630416 -1211.96611582182 -0.000000008801 -1211.96611582191 -0.000000000090 -1211.96611582202 -0.000000000114 -1211.96611582209 -0.000000000065 -1211.96611582 18 1.205735097805e+03 -8.106012105535e+03 3.046330561687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 402653184 MDV= 402412895 LenX= 402412895 LenY= 402295490 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= 402652248 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= 690000000 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= 2.46D-14 1.00D-09 XBig12= 3.89D+02 6.66D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.20D+02 2.07D+00. 177 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 3.20D-01 4.28D-02. 177 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 7.05D-05 4.96D-04. 95 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.49D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.61D-12 9.22D-08. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 9.56D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 809 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.385 20.000 250.693 -11.097 13.313 231.167 485.260 55.636 417.893 -21.257 37.545 476.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15713.700S 2018-04-22T00:04:29.000+02:00 -18.79815 -18.75609 -18.75490 -13.99112 -10.02426 -9.97558 -9.94865 -9.92175 -9.92090 -9.91835 -9.91658 -9.91388 -9.91115 -9.90891 -9.90844 -9.90807 -9.90682 -9.90659 -9.90480 -9.90047 -9.89964 -9.89894 -9.89827 -9.89797 -9.89628 -9.89321 -9.88858 -9.88176 -0.99797 -0.92564 -0.92230 -0.84505 -0.78366 -0.76911 -0.74814 -0.71247 -0.70590 -0.69849 -0.68083 -0.67616 -0.66529 -0.66390 -0.62840 -0.61053 -0.59401 -0.57614 -0.57153 -0.54486 -0.53923 -0.53887 -0.52739 -0.50748 -0.50482 -0.47681 -0.46341 -0.45188 -0.44787 -0.43921 -0.43532 -0.42783 -0.42258 -0.41462 -0.41097 -0.40494 -0.40291 -0.39601 -0.38977 -0.38743 -0.38344 -0.37728 -0.37580 -0.36395 -0.36359 -0.36179 -0.35829 -0.35322 -0.34367 -0.33754 -0.33109 -0.32677 -0.32362 -0.32266 -0.31923 -0.31398 -0.31042 -0.30831 -0.30521 -0.30359 -0.30163 -0.29654 -0.29147 -0.28804 -0.27924 -0.27309 -0.26903 -0.25533 -0.23012 -0.22731 -0.22219 -0.21736 -0.21439 -0.20852 -0.16751 -0.04821 -0.04145 -0.03886 -0.03153 -0.02967 0.04189 0.04597 0.06884 0.07623 0.07860 0.08465 0.09134 0.09277 0.09896 0.10008 0.10502 0.11282 0.11669 0.11995 0.12249 0.12449 0.12619 0.13345 0.13525 0.13989 0.14145 0.14228 0.14746 0.14848 0.15141 0.15560 0.15656 0.16216 0.16422 0.16640 0.16906 0.17234 0.17723 0.18103 0.18577 0.18672 0.18971 0.19261 0.19434 0.19477 0.19930 0.20517 0.20767 0.21534 0.21630 0.22032 0.22244 0.22604 0.23328 0.23528 0.24066 0.24710 0.25596 0.25820 0.26380 0.27049 0.27261 0.27798 0.28023 0.28557 0.28878 0.29485 0.29659 0.30208 0.30750 0.30983 0.31744 0.32332 0.32616 0.33282 0.34067 0.34448 0.34809 0.35567 0.35643 0.35816 0.36571 0.36666 0.37055 0.37570 0.37692 0.37949 0.38111 0.38301 0.39062 0.39753 0.40010 0.40147 0.40748 0.41207 0.41374 0.41660 0.42327 0.42626 0.42984 0.43589 0.44007 0.44155 0.44783 0.45126 0.46283 0.46827 0.47433 0.48213 0.48698 0.49544 0.50020 0.50229 0.51555 0.51960 0.53459 0.54539 0.54626 0.54806 0.55558 0.56593 0.57283 0.59017 0.59194 0.60519 0.61432 0.62277 0.62965 0.63379 0.63687 0.64752 0.65259 0.65353 0.66449 0.67097 0.69849 0.70545 0.71471 0.72106 0.72727 0.75001 0.76102 0.77661 0.80537 0.81086 0.82024 0.82987 0.85050 0.86605 0.87859 0.89249 0.89937 0.90127 0.91069 0.91932 0.92685 0.93614 0.94048 0.94651 0.95000 0.96297 0.97658 0.98056 0.98986 0.99676 1.02587 1.02981 1.03668 1.04163 1.05469 1.06079 1.07167 1.07785 1.08052 1.08886 1.09103 1.10285 1.10967 1.11082 1.12295 1.13343 1.14522 1.15064 1.16004 1.17139 1.18253 1.18798 1.19454 1.20769 1.21445 1.22231 1.24767 1.26215 1.26601 1.28497 1.30299 1.31921 1.34380 1.35155 1.37093 1.40293 1.41229 1.43195 1.47168 1.50446 1.52070 1.55670 1.62112 1.71701 1.75100 1.82312 22.32650 22.34480 22.40182 22.50578 22.53309 22.55573 22.56354 22.56961 22.57317 22.59030 22.60264 22.63045 22.64343 22.64928 22.65514 22.66316 22.67173 22.68656 22.69213 22.70067 22.71631 22.73230 22.78493 22.79599 31.55812 41.53395 41.55340 41.58318 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 N C 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 H -0.314815 -0.467287 -0.238891 -0.088426 0.252480 -0.159279 -0.555951 -0.407129 -0.381077 0.434346 -0.749661 -0.343933 -0.513336 -0.371112 -0.389912 -0.180604 0.291639 -0.250557 -0.245559 -0.496516 0.462959 -0.238982 -0.663532 -0.431798 -0.387585 -0.236478 -0.225579 -0.245224 0.222579 0.264424 0.215328 0.209808 0.217524 0.206174 0.196287 0.243373 0.211659 0.230466 0.188603 0.234091 0.196544 0.238218 0.244890 0.241729 0.223639 0.224339 0.224600 0.237183 0.239309 0.228654 0.332088 0.219314 0.214749 0.241145 0.257668 0.266558 0.223768 0.221990 0.225097 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 O 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 C -0.314815 -0.135199 -0.238891 -0.088426 0.252480 0.063300 -0.076200 0.020203 0.021384 0.434346 -0.064162 0.078761 -0.078574 -0.126223 -0.148182 0.043036 0.291639 -0.026218 -0.020959 -0.020023 0.462959 -0.010328 0.011676 -0.174130 -0.121028 -0.012710 -0.003589 -0.020128 0.00000 -6.81085083e-01 3.40167025e-01 -8.16502887e-01 3.18384895e+02 1.99999425e+01 2.50693213e+02 -1.10973819e+01 1.33125564e+01 2.31166868e+02 -3.6899 -0.0006 -0.0004 0.0003 5.8877 11.4937 15.5600 20.4208 24.2867 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 15.3149 19.6298 23.9948 30.6978 40.1053 42.5782 54.5300 63.4050 69.4576 81.9975 100.8975 114.7952 144.7008 173.4928 191.4742 198.1395 204.7158 210.0552 226.7785 227.9046 242.3605 270.8097 281.1456 284.0726 291.6439 310.1243 314.9472 343.3023 363.4290 366.2695 395.3698 401.4903 405.0298 422.8937 439.1350 479.3980 508.7321 525.6463 538.7516 561.4612 570.5300 587.3943 599.7311 616.0215 617.2001 648.1832 660.9575 698.1717 702.9483 707.5814 731.0011 749.4075 765.4703 771.1034 793.1457 816.3895 851.1463 854.7603 861.3173 866.2157 878.6979 889.6855 918.6116 923.6973 933.4085 939.8355 975.9668 976.6398 982.1458 984.6031 989.7701 990.5710 993.4142 996.4368 996.6570 1012.4458 1024.5507 1027.7911 1037.2238 1041.8221 1059.5915 1073.5609 1074.6769 1080.8726 1084.2543 1086.4560 1097.8141 1116.6656 1133.8905 1143.9279 1148.3203 1158.8503 1170.6125 1173.4491 1176.5472 1184.1736 1195.5667 1214.4355 1215.9913 1222.3875 1236.0769 1244.1415 1245.2575 1277.9328 1287.4473 1295.6907 1307.4888 1316.3579 1321.4093 1324.3680 1333.0799 1338.5723 1349.6201 1355.9235 1370.5548 1379.8036 1381.9043 1383.7357 1396.9962 1397.3768 1403.0440 1436.8863 1441.2605 1444.6025 1454.4241 1455.7736 1460.1592 1470.3335 1471.5891 1474.1739 1483.2059 1483.6873 1485.6393 1486.2253 1491.4689 1591.9491 1593.9801 1614.0376 1615.2388 1640.3649 2844.4408 2856.1185 2885.6620 2965.7844 2981.4411 2986.1474 2988.1074 2997.6785 3000.4177 3011.9285 3018.2136 3024.6978 3037.1006 3043.0339 3051.9627 3076.4682 3089.4579 3092.5354 3093.4003 3105.5645 3117.5225 3121.7584 3126.3948 3130.3572 3138.7117 3142.7826 3153.9206 3155.2437 3166.6702 3167.6116 3561.0040 4.8219 3.3878 3.7594 3.8318 4.1304 3.5240 2.7038 5.3756 6.6042 4.1376 3.6427 4.3009 3.3109 2.5279 1.3598 2.0525 3.3699 2.4512 1.8421 3.3307 4.5992 3.5544 1.4606 2.1924 3.4458 4.3279 3.8412 2.9774 2.4057 2.4089 2.0879 2.7964 2.8399 4.1285 2.9493 3.5946 3.3781 2.9784 2.7827 3.4398 3.4244 3.6273 3.7168 6.4090 6.3528 4.3107 3.3539 4.5594 1.7173 1.8035 2.6049 2.9647 1.9803 1.9399 1.3596 3.0926 1.3419 2.2690 1.2620 2.6968 2.4730 2.1138 1.6403 1.4853 1.8237 2.2417 2.1589 1.8474 1.4461 2.6897 3.3896 4.4625 2.3052 1.3968 1.4361 1.8709 2.2569 2.0303 1.8513 1.9213 2.1074 2.0880 2.0201 1.9532 1.7287 1.9086 1.9928 2.5692 2.9019 1.9955 2.4162 1.5309 1.0589 1.0751 1.8227 1.1237 1.1315 1.3594 1.6141 1.7158 2.4083 1.1951 1.3141 1.4332 1.2806 1.1743 1.5593 1.4065 1.3594 1.3563 1.7687 1.3685 1.3385 1.5973 1.4848 3.4426 4.1834 1.5365 1.3720 1.2094 1.6990 2.2511 2.0095 1.0859 1.0901 1.1255 1.0816 1.0797 1.0407 1.0579 1.2407 1.1749 2.1990 1.5731 1.0563 6.0762 6.1616 6.0553 6.0547 9.4634 1.0717 1.0707 1.0687 1.0648 1.0843 1.0365 1.0638 1.0367 1.0839 1.0641 1.0900 1.0874 1.0872 1.0951 1.0952 1.0983 1.0987 1.1005 1.1001 1.1000 1.0846 1.0850 1.0881 1.0875 1.0936 1.0932 1.0970 1.0953 1.0982 1.1001 1.0658 0.0007 0.0008 0.0013 0.0021 0.0039 0.0038 0.0047 0.0127 0.0188 0.0164 0.0218 0.0334 0.0408 0.0448 0.0294 0.0475 0.0832 0.0637 0.0558 0.1019 0.1592 0.1536 0.0680 0.1042 0.1727 0.2452 0.2245 0.2067 0.1872 0.1904 0.1923 0.2656 0.2745 0.4350 0.3351 0.4867 0.5151 0.4849 0.4759 0.6389 0.6567 0.7374 0.7877 1.4330 1.4258 1.0671 0.8633 1.3094 0.5000 0.5320 0.8201 0.9810 0.6836 0.6796 0.5039 1.2144 0.5727 0.9767 0.5516 1.1922 1.1250 0.9858 0.8155 0.7466 0.9362 1.1666 1.2116 1.0382 0.8219 1.5363 1.9564 2.5799 1.3404 0.8171 0.8405 1.1299 1.3958 1.2636 1.1735 1.2286 1.3940 1.4178 1.3746 1.3444 1.1974 1.3274 1.4151 1.8875 2.1983 1.5385 1.8772 1.2113 0.8549 0.8722 1.4866 0.9284 0.9529 1.1813 1.4062 1.5106 2.1679 1.0899 1.2006 1.3790 1.2507 1.1615 1.5706 1.4359 1.3985 1.4016 1.8519 1.4447 1.4365 1.7302 1.6433 3.8617 4.7069 1.7333 1.5775 1.3914 1.9705 2.7384 2.4594 1.3351 1.3587 1.4053 1.3586 1.3753 1.3278 1.3545 1.6081 1.5238 2.8596 2.0473 1.3844 9.0728 9.2238 9.2942 9.3072 15.0029 5.1089 5.1459 5.2430 5.5180 5.6789 5.4454 5.5965 5.4887 5.7489 5.6874 5.8500 5.8614 5.9086 5.9747 6.0104 6.1246 6.1784 6.2011 6.2023 6.2509 6.2106 6.2298 6.2661 6.2788 6.3476 6.3621 6.4291 6.4249 6.4886 6.5035 7.9630 0.1394 0.0783 0.0918 0.0268 0.7223 0.0604 0.7712 1.3322 3.0616 0.0506 0.6834 0.4885 2.6882 0.8861 0.9106 2.3443 1.1003 1.9977 1.2809 4.6995 1.5449 5.3559 69.0489 44.1122 2.0982 6.7019 8.1056 13.1741 5.1132 2.1855 2.9343 0.2619 0.5292 0.4817 1.7712 7.0544 3.5006 12.8832 3.4991 12.5023 8.3581 14.0100 2.9833 0.5320 0.1136 1.2688 2.7242 2.6390 53.0083 56.3078 18.4326 17.8058 58.3887 32.3542 14.1089 9.7072 2.3749 9.1664 2.1787 42.3540 12.3710 5.0020 6.4981 8.3605 1.8514 5.6304 45.4682 34.5515 0.3774 18.6287 7.2361 1.4146 7.1240 1.9985 3.9240 42.1166 4.1317 15.9280 6.7248 35.0628 119.0625 47.7906 21.2688 4.5043 5.6083 6.8302 4.4031 124.5867 143.9989 7.3886 39.6848 76.4967 0.8892 0.3772 5.3443 5.0690 3.4218 9.1127 13.4432 16.3014 1.6522 4.8501 1.8567 11.3099 8.7303 2.3277 15.3460 2.2043 5.3534 0.3593 51.0559 9.8033 19.0209 14.4931 5.6346 1.1527 3.7638 10.0388 11.3747 20.2160 10.8504 12.1051 13.2075 26.8917 16.8964 11.3388 3.6174 10.5228 12.0207 7.9625 8.3246 24.4728 10.1794 10.9059 13.6378 2.2802 0.3351 2.7940 3.1244 126.2891 52.9398 110.1541 105.3407 43.0772 26.4781 28.3022 15.0677 29.9147 24.9433 20.2077 26.7588 19.7937 47.0176 54.8914 5.7532 31.7436 8.0788 33.2201 35.0266 25.8079 0.9143 3.1825 4.4683 1.3545 33.1334 24.9658 27.2492 37.0167 14.4454 14.8936 7.2878 8 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 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 1 -0.01 0.02 0.01 -0.02 0.16 -0.04 0.03 -0.04 0.06 0.01 0.02 -0.08 0.02 0.01 -0.03 0.00 0.04 -0.07 0.05 -0.01 -0.04 -0.01 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