Gaussian 09 GINC-KIMIK2035 CBGUSER 000232910 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:18,13,19,20,17,14,11,10,9,8,7,5,3,15,4,12,16,6,1,2/E:(3,4)/rA:60NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s8;s9;s10;s1;s6;s11;s12;s2s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7199.inp" -scrdir="/scratch/" chk=000232910.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232910 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 12 36 16 19 20 4 5 21 22 6 23 24 7 25 26 13 27 8 28 29 9 30 31 10 32 33 11 34 35 14 37 38 15 39 40 41 42 43 17 44 45 16 46 47 48 49 18 50 51 52 53 54 55 56 57 58 59 60 1.4999 1.494 1.0226 1.5012 1.4946 1.4937 1.533 1.5333 1.1047 1.1185 1.5479 1.1053 1.1104 1.5339 1.1058 1.1158 1.5353 1.1246 1.5347 1.1072 1.1071 1.5347 1.1071 1.1068 1.5347 1.1071 1.107 1.5347 1.107 1.1071 1.5345 1.107 1.1071 1.54 1.1094 1.1153 1.098 1.094 1.0951 1.5352 1.1069 1.1069 1.5387 1.1069 1.107 1.109 1.1245 1.5272 1.1076 1.1076 1.0956 1.0959 1.0959 1.0993 1.1011 1.1022 1.1005 1.0989 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 A113 A114 6 6 12 16 16 19 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 1 1 1 4 4 13 5 5 5 8 8 28 7 7 7 9 9 30 8 8 8 10 10 32 9 9 9 11 11 34 10 10 10 14 14 37 1 1 1 15 15 39 6 6 6 41 41 42 11 11 11 17 17 44 12 12 12 16 16 46 2 2 2 15 15 48 14 14 14 18 18 50 17 17 17 52 52 53 2 2 2 55 55 56 2 2 2 58 58 59 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 36 36 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 13 27 13 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 14 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 17 44 45 44 45 45 16 46 47 46 47 47 15 48 49 48 49 49 18 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 113.6837 110.667 110.0055 111.047 110.3891 109.8629 111.5527 110.2085 108.5735 110.5999 109.8305 105.8988 113.4541 110.237 109.0173 108.9792 108.6389 106.2511 111.5298 110.2942 109.1399 110.0258 109.7279 105.9658 109.6044 108.9179 111.2119 111.8823 107.2184 108.0067 111.5157 109.7879 109.864 109.8914 109.9373 105.6799 111.4548 109.8275 109.898 109.8651 109.8755 105.763 111.46 109.8422 109.8744 109.8675 109.8848 105.7543 111.4525 109.8818 109.86 109.863 109.8558 105.7711 111.4457 109.8603 109.849 109.8789 109.8732 105.7779 108.8053 112.3968 110.5128 109.9695 108.4894 106.5881 111.2382 111.994 111.0203 107.5934 107.1544 107.6166 111.4982 109.9522 109.9595 109.7811 109.7847 105.7025 111.6077 110.1615 109.1351 108.8491 110.4698 106.4889 110.3818 113.0187 108.5514 109.9348 108.0929 106.6696 111.7237 109.854 109.8497 109.709 109.7063 105.8277 111.1894 111.6041 111.5998 107.4298 107.4256 107.3641 114.9196 108.8685 108.9701 108.3891 108.2575 107.1662 109.1777 115.0812 108.7923 108.3593 106.954 108.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 36 36 36 6 6 6 36 36 36 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 14 14 14 50 50 50 51 51 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 13 27 4 13 27 15 39 40 15 39 40 15 48 49 15 48 49 55 56 57 55 56 57 58 59 60 58 59 60 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 1 13 27 1 13 27 1 13 27 8 28 29 8 28 29 8 28 29 41 42 43 41 42 43 41 42 43 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 14 37 38 14 37 38 14 37 38 17 44 45 17 44 45 17 44 45 16 46 47 16 46 47 16 46 47 18 50 51 18 50 51 18 50 51 2 48 49 2 48 49 2 48 49 52 53 54 52 53 54 52 53 54 75.0702 -162.2261 -43.3088 -160.5467 -37.843 81.0743 -147.5175 90.4399 -28.4986 87.7435 -34.2991 -153.2375 75.4385 -48.1371 -166.2578 -162.4602 73.9642 -44.1565 63.4411 -174.7971 -58.2267 -58.9658 62.7961 179.3665 178.9497 -58.9784 62.5603 -58.2544 63.8175 -174.6438 -177.1511 60.3158 -55.9505 59.5853 -62.9479 -179.2142 -55.9862 -178.5193 65.2144 -176.3082 -53.7347 62.2908 -53.2675 69.3061 -174.6685 63.2614 -174.1651 -58.1397 55.4694 -65.4571 176.2988 178.6958 57.7693 -60.4749 -65.9433 173.1302 54.886 -178.1859 59.7741 -56.0351 59.0868 -62.9532 -178.7624 -57.1271 -179.167 65.0237 -52.9401 67.5049 -172.1718 68.3837 -171.1713 -50.848 -173.8427 -53.3977 66.9256 179.9376 -58.0694 57.8828 -58.0822 63.9108 179.863 57.8291 179.8221 -64.2257 -179.9471 58.0431 -57.8934 58.0816 -63.9281 -179.8646 -57.8793 -179.889 64.1745 179.9771 57.9507 -58.0208 -58.0278 179.9459 63.9744 57.9293 -64.097 179.9315 -179.995 -57.9679 57.993 -57.9578 64.0693 -179.9698 58.0004 -179.9726 -64.0116 -179.9987 -57.9969 57.9899 57.985 179.9868 -64.0264 -58.0007 64.0012 179.988 76.358 -44.6801 -161.2592 -160.1382 78.8237 -37.7554 -43.92 -164.9581 78.4628 179.9947 -58.0111 58.0068 57.8941 179.8883 -64.0937 -57.8931 64.1011 -179.881 73.8494 -160.8067 -44.7346 -164.3515 -39.0075 77.0646 -47.7642 77.5798 -166.3482 -179.9974 60.0656 -60.0685 57.925 -62.012 177.8539 -57.9271 -177.8641 62.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 360 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 60 60 60 1.00e+00 60 T 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= 20100 NPrTT= 97560 LenC2= 15580 LenP2D= 46498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.08D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00263 0.00275 0.00289 0.00301 0.00306 0.00307 0.00309 0.00313 0.00326 0.00351 0.00390 0.00404 0.00406 0.00452 0.00468 0.00521 0.00674 0.00899 0.01971 0.02250 0.03396 0.03400 0.03402 0.03404 0.03406 0.03422 0.03436 0.03471 0.03500 0.03582 0.03711 0.04107 0.04204 0.04705 0.04737 0.04753 0.04766 0.04767 0.04767 0.04770 0.04776 0.04796 0.04810 0.04857 0.04918 0.05298 0.05475 0.05486 0.05507 0.05558 0.05568 0.05622 0.06596 0.06835 0.06880 0.07240 0.07276 0.08256 0.08336 0.08418 0.08434 0.08441 0.08443 0.08448 0.08451 0.08453 0.08470 0.08665 0.09009 0.09323 0.11834 0.12131 0.12259 0.12265 0.12285 0.12290 0.12294 0.12296 0.12319 0.12322 0.12463 0.12523 0.12893 0.12962 0.15773 0.15907 0.15979 0.15992 0.15999 0.16001 0.16011 0.16022 0.16027 0.16055 0.16137 0.16204 0.17465 0.17988 0.18146 0.19116 0.21529 0.21588 0.21751 0.21889 0.21906 0.21908 0.21910 0.21914 0.22028 0.22630 0.23211 0.24348 0.25012 0.26992 0.28236 0.28690 0.28855 0.28956 0.28985 0.28993 0.28998 0.29008 0.29073 0.29142 0.29214 0.29267 0.29651 0.30684 0.30920 0.31202 0.31580 0.31998 0.32084 0.32371 0.32449 0.32607 0.32708 0.32765 0.32821 0.32859 0.32864 0.32887 0.32903 0.32908 0.32910 0.32911 0.32912 0.32918 0.32922 0.32925 0.32926 0.32935 0.32936 0.32948 0.33033 0.33061 0.33115 0.33202 0.33229 0.33414 0.33562 0.33608 0.33770 0.33844 0.33913 0.34141 0.34147 0.34174 0.34297 0.34389 0.35814 0.42695 0.44568 RFO step: Lambda=-1.15866291D-08. 1 2 0.00091377 0.00000064 0.00000041 0.00000000 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 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 A111 A112 A113 A114 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 2.81266 2.79928 1.94810 2.80660 2.78919 2.79055 2.91780 2.91979 2.09619 2.09342 2.93898 2.09749 2.09534 2.92036 2.09931 2.09864 2.91671 2.11983 2.92028 2.09846 2.09921 2.92009 2.09830 2.09844 2.92039 2.09848 2.09828 2.92032 2.09836 2.09823 2.92040 2.09832 2.09851 2.91551 2.11540 2.08771 2.08751 2.09250 2.08751 2.92117 2.09830 2.09843 2.91946 2.09828 2.09306 2.11889 2.08898 2.91785 2.09638 2.09658 2.08954 2.09106 2.09108 2.11889 2.08838 2.08537 2.08956 2.11787 2.08714 2.02772 1.93259 1.93039 1.97620 1.96206 1.94837 1.96827 1.92274 1.88658 1.90216 1.91973 1.86135 2.00524 1.92131 1.89620 1.88498 1.89757 1.85240 1.97795 1.91291 1.90295 1.90551 1.90671 1.85369 1.93962 1.89961 1.92808 1.95838 1.85978 1.87728 1.98053 1.90812 1.90552 1.90644 1.90705 1.85178 1.97949 1.90579 1.90690 1.90719 1.90729 1.85291 1.97979 1.90679 1.90650 1.90618 1.90744 1.85285 1.97876 1.90737 1.90637 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0.00016 -0.00013 -0.00016 -0.00015 -0.00009 -0.00011 -0.00010 -0.00009 -0.00012 -0.00011 0.00010 0.00011 0.00012 0.00005 0.00006 0.00007 0.00010 0.00011 0.00013 -0.00042 -0.00040 -0.00041 -0.00038 -0.00037 -0.00037 -0.00040 -0.00038 -0.00038 0.00008 0.00007 0.00008 0.00007 0.00005 0.00006 0.00007 0.00006 0.00007 -0.00028 -0.00029 -0.00029 -0.00026 -0.00027 -0.00027 -0.00026 -0.00028 -0.00027 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00007 -0.00011 -0.00010 -0.00005 -0.00010 -0.00009 -0.00005 -0.00009 -0.00008 -0.00007 0.00003 0.00000 0.00001 0.00011 0.00008 0.00001 0.00011 0.00008 -0.00011 -0.00008 -0.00009 -0.00008 -0.00005 -0.00006 -0.00009 -0.00007 -0.00007 0.00020 0.00022 0.00023 0.00014 0.00016 0.00018 0.00015 0.00016 0.00018 -0.00011 -0.00009 -0.00012 -0.00011 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 2.81270 2.79926 1.94810 2.80662 2.78919 2.79057 2.91782 2.91979 2.09617 2.09344 2.93897 2.09749 2.09534 2.92035 2.09929 2.09867 2.91673 2.11982 2.92027 2.09844 2.09922 2.92007 2.09829 2.09846 2.92039 2.09846 2.09829 2.92030 2.09837 2.09823 2.92041 2.09833 2.09850 2.91548 2.11539 2.08771 2.08751 2.09248 2.08751 2.92115 2.09829 2.09844 2.91942 2.09827 2.09308 2.11890 2.08900 2.91787 2.09638 2.09657 2.08954 2.09106 2.09107 2.11888 2.08838 2.08536 2.08956 2.11786 2.08714 2.02767 1.93256 1.93043 1.97622 1.96195 1.94836 1.96835 1.92267 1.88657 1.90212 1.91973 1.86139 2.00518 1.92137 1.89616 1.88500 1.89758 1.85243 1.97794 1.91288 1.90300 1.90552 1.90669 1.85370 1.93954 1.89963 1.92808 1.95843 1.85981 1.87726 1.98051 1.90815 1.90551 1.90646 1.90705 1.85176 1.97949 1.90580 1.90689 1.90719 1.90728 1.85291 1.97976 1.90681 1.90649 1.90619 1.90746 1.85284 1.97876 1.90736 1.90639 1.90704 1.90711 1.85297 1.97999 1.90673 1.90669 1.90700 1.90618 1.85296 1.93632 1.96054 1.89807 1.91551 1.87680 1.87354 1.93276 1.93738 1.93338 1.88563 1.89159 1.88128 1.97812 1.90797 1.90852 1.90604 1.90597 1.85305 1.95704 1.91697 1.90547 1.89511 1.93153 1.85492 1.97033 1.94229 1.88166 1.91446 1.87217 1.87905 1.97335 1.90460 1.90472 1.91237 1.91142 1.85351 1.94721 1.93744 1.93647 1.88124 1.88130 1.87737 1.97273 1.91377 1.92755 1.88482 1.88276 1.87934 1.91479 1.98109 1.91359 1.88011 1.88549 1.88615 1.30359 -2.81436 -0.75695 -2.75865 -0.59341 1.46400 -3.00725 1.12473 -0.94651 1.05393 -1.09727 3.11467 1.29291 -0.86868 -2.92555 -2.76221 1.35939 -0.69748 1.11137 -3.06794 -0.99967 -1.12377 0.98010 3.04837 3.06226 -1.11676 0.99429 -0.97818 1.12599 -3.04615 -2.97056 1.18038 -0.84120 1.18321 -0.94903 -2.97061 -0.84435 -2.97660 1.28501 3.13282 -1.01707 1.00521 -1.00941 1.12389 -3.13702 1.02545 -3.12444 -1.10216 1.08147 -1.04997 -3.10031 -3.04992 1.10181 -0.94852 -1.04711 3.10463 1.05429 3.12575 0.99294 -1.02579 0.98836 -1.14446 3.12001 -1.03188 3.11848 1.09976 -0.96954 1.12493 -3.06885 1.18446 -3.00426 -0.91485 -3.05882 -0.96435 1.12505 3.12132 -1.03051 0.98905 -1.02811 1.10324 3.12281 0.99053 3.12188 -1.14173 3.12105 0.99006 -1.02976 0.99047 -1.14052 3.12285 -1.03009 3.12211 1.10228 3.13030 0.99851 -1.02172 -1.02155 3.12984 1.10961 0.99846 -1.13333 3.12963 3.12845 -1.02262 0.99741 -1.02276 1.10935 3.12938 0.99769 3.12980 -1.13335 3.13576 -1.01692 1.00493 1.00380 3.13431 -1.12703 -1.01610 1.11441 3.13626 1.19588 -0.91288 -2.94032 -2.91041 1.26402 -0.76342 -0.87772 -2.98648 1.26927 3.13616 -1.01408 1.00434 1.00458 3.13752 -1.12724 -1.01478 1.11816 3.13659 1.15229 -2.95406 -0.91797 -3.00956 -0.83272 1.20337 -0.97992 1.19692 -3.05018 -3.13965 1.04492 -1.04163 1.01494 -1.08367 3.11296 -1.01159 -3.11020 1.08643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004425 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.520565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 12 36 16 19 20 4 5 21 22 6 23 24 7 25 26 13 27 8 28 29 9 30 31 10 32 33 11 34 35 14 37 38 15 39 40 41 42 43 17 44 45 16 46 47 48 49 18 50 51 52 53 54 55 56 57 58 59 60 1.4884 1.4813 1.0309 1.4852 1.476 1.4767 1.544 1.5451 1.1093 1.1078 1.5552 1.1099 1.1088 1.5454 1.1109 1.1106 1.5435 1.1218 1.5453 1.1105 1.1109 1.5452 1.1104 1.1104 1.5454 1.1105 1.1104 1.5454 1.1104 1.1103 1.5454 1.1104 1.1105 1.5428 1.1194 1.1048 1.1047 1.1073 1.1047 1.5458 1.1104 1.1104 1.5449 1.1104 1.1076 1.1213 1.1054 1.5441 1.1094 1.1095 1.1057 1.1065 1.1066 1.1213 1.1051 1.1035 1.1057 1.1207 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A111 A112 A113 A114 6 6 12 16 16 19 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 1 1 1 4 4 13 5 5 5 8 8 28 7 7 7 9 9 30 8 8 8 10 10 32 9 9 9 11 11 34 10 10 10 14 14 37 1 1 1 15 15 39 6 6 6 41 41 42 11 11 11 17 17 44 12 12 12 16 16 46 2 2 2 15 15 48 14 14 14 18 18 50 17 17 17 52 52 53 2 2 2 55 55 56 2 2 2 58 58 59 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 36 36 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 13 27 13 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 14 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 17 44 45 44 45 45 16 46 47 46 47 47 15 48 49 48 49 49 18 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 116.1797 110.7293 110.603 113.228 112.4176 111.6333 112.7737 110.1648 108.0933 108.9858 109.9924 106.6476 114.8919 110.0831 108.6445 108.0015 108.7228 106.1345 113.3283 109.6017 109.0308 109.1777 109.2464 106.2087 111.1323 108.8399 110.471 112.2066 106.5577 107.5604 113.4758 109.3273 109.178 109.2309 109.2657 106.099 113.4163 109.194 109.2572 109.2739 109.2798 106.1639 113.4334 109.2509 109.2344 109.2163 109.2883 106.1607 113.3749 109.2844 109.2272 109.2643 109.2699 106.1674 113.4462 109.2478 109.2439 109.2618 109.2163 106.1675 110.946 112.326 108.7539 109.7493 107.5327 107.3464 110.7383 111.0046 110.773 108.0384 108.3822 107.7893 113.3398 109.318 109.3498 109.2092 109.202 106.1717 112.1345 109.8331 109.1726 108.5851 110.6647 106.2796 112.8884 111.2863 107.8136 109.69 107.2689 107.6601 113.0647 109.1262 109.1325 109.5692 109.5173 106.1984 111.5675 111.007 110.9505 107.7876 107.7908 107.5645 113.028 109.6533 110.4404 107.9922 107.8741 107.6776 109.7089 113.51 109.6396 107.7219 108.0301 108.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 36 36 36 6 6 6 36 36 36 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 14 14 14 50 50 50 51 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 13 27 4 13 27 15 39 40 15 39 40 15 48 49 15 48 49 55 56 57 55 56 57 58 59 60 58 59 60 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 1 13 27 1 13 27 1 13 27 8 28 29 8 28 29 8 28 29 41 42 43 41 42 43 41 42 43 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 14 37 38 14 37 38 14 37 38 17 44 45 17 44 45 17 44 45 16 46 47 16 46 47 16 46 47 18 50 51 18 50 51 18 50 51 2 48 49 2 48 49 2 48 49 52 53 54 52 53 54 52 53 74.6901 -161.253 -43.371 -158.0585 -34.0017 83.8804 -172.2979 64.4497 -54.2235 60.3882 -62.8643 178.4626 74.1014 -49.7465 -167.5972 -158.2348 77.9174 -39.9333 63.6809 -175.7754 -57.2717 -64.391 56.1527 174.6564 175.4542 -63.9855 56.9696 -56.0419 64.5185 -174.5265 -170.1757 67.6567 -48.1687 67.8154 -54.3522 -170.1777 -48.3554 -170.5231 73.6515 179.5311 -58.2383 57.6281 -57.7978 64.4328 -179.7008 58.7899 -178.9795 -63.1131 61.9583 -60.1641 -177.6384 -174.756 63.1216 -54.3527 -60.0062 177.8714 60.3971 179.1 56.9003 -58.7649 56.6338 -65.5659 178.7689 -59.1175 178.6828 63.0176 -55.556 64.4475 -175.8391 67.8617 -172.1348 -52.4215 -175.2634 -55.2598 64.4535 178.8624 -59.021 56.6919 -58.8845 63.2322 178.9451 56.776 178.8926 -65.3945 178.8182 56.7225 -59.0055 56.746 -65.3497 178.9223 -59.0239 178.8803 63.1524 179.369 57.2271 -58.5235 -58.516 179.3421 63.5915 57.2226 -64.9193 179.3301 179.2485 -58.5906 57.149 -58.5984 63.5625 179.3022 57.1649 179.3258 -64.9346 179.6696 -58.2589 57.584 57.5165 179.588 -64.5691 -58.2156 63.8559 179.6988 68.5227 -52.3059 -168.4677 -166.7547 72.4166 -43.7452 -50.2905 -171.1191 72.7191 179.6947 -58.098 57.5495 57.5626 179.7698 -64.5826 -58.1374 64.0699 179.7174 66.0098 -169.2675 -52.6093 -172.4432 -47.7204 68.9377 -56.1538 68.5689 -174.7729 -179.8825 59.875 -59.6744 58.1583 -62.0841 178.3665 -57.953 -178.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:18,13,19,20,17,14,11,10,9,8,7,5,3,15,4,12,16,6,1,2/E:(3,4)/rA:60NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s8;s9;s10;s1;s6;s11;s12;s2s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4950273 0.0823962 0.0734670 -9.89862 -9.89600 -9.88009 -9.87709 -9.87671 -9.87658 -9.87632 -9.87598 -9.87576 -9.87514 -9.87398 -9.87354 -9.87333 -9.87010 -9.86833 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 60 H 1S 2S 1 -0.5147 0.0712 0.2946 0.5973 -128.2264 -125.6249 -132.3348 0.4818 -2.8707 0.0298 0.5023 3.1038 -3.6061 0.4818 -2.8707 0.0298 -113.9894 -0.4517 -3.3686 -19.7212 -20.1611 23.8521 -8.2478 -1.5766 -5.1626 1.8052 -17013.4854 -2606.5524 -626.6715 -295.7977 -234.6255 -306.2938 129.2015 -152.8163 133.1542 -3196.6773 -2933.4080 -530.3077 41.8928 -41.6151 -87.9238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:18,13,19,20,17,14,11,10,9,8,7,5,3,15,4,12,16,6,1,2/E:(3,4)/rA:60NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s8;s9;s10;s1;s6;s11;s12;s2s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4696070 0.0775893 0.0687488 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= 261 261 261 262 262 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 20100 NPrTT= 97560 LenC2= 15252 LenP2D= 45335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.12D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 261 261 261 261 261 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -817.640717432713 -817.823644752850 -0.182927320137 -818.208841963152 -0.385197210302 -818.209280226092 -0.000438262940 -818.215241584313 -0.005961358221 -818.215282744354 -0.000041160041 -818.215290361055 -0.000007616701 -818.214901533681 0.000388827374 -818.214901755405 -0.000000221723 -818.214901847266 -0.000000091861 -818.214901906867 -0.000000059601 -818.214901908250 -0.000000001383 -818.214901908292 -0.000000000042 -818.214901908306 -0.000000000014 -818.214901908 14 8.140374224693e+02 -5.085652291646e+03 1.859696315054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188580. IVT= 257230 IEndB= 257230 NGot= 939524096 MDV= 165429397 LenX= 165429397 LenY= 165350556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02496543e-01 2.79944326e-02 1.15905434e-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 60 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000191899 -0.002394404 -0.018399795 0.012320202 0.008854725 0.009947175 -0.002457885 0.004664324 -0.000030139 -0.004889515 0.003090537 0.000457266 -0.001759460 -0.000674856 0.003924573 -0.003276294 0.000773489 0.001733239 0.000137782 0.000731262 -0.006546781 -0.000250527 -0.001039921 0.006914901 0.000367072 0.000593649 -0.006806276 -0.000257686 -0.000697934 0.006714972 0.000494679 0.000618223 -0.006476134 0.004322944 0.001747888 0.003347480 0.003199476 0.000039586 0.000498756 0.000943443 -0.000330259 0.006158535 -0.002523720 0.002666754 0.000231410 -0.001628756 -0.010144307 -0.006892058 0.001084837 0.000331314 -0.000507012 0.005579359 0.001056436 0.002522816 -0.009136349 -0.012386468 -0.008910072 -0.011410967 -0.011988064 -0.008896337 0.002371583 -0.001947062 0.000222221 0.003055256 -0.011549149 -0.003482504 -0.000084481 -0.002293738 -0.001170914 0.001142861 -0.000561139 0.000027624 0.001040641 -0.002436238 -0.000992945 0.003068622 -0.009104711 0.002313781 0.001366788 0.000291933 0.002517807 0.000395907 -0.001890326 -0.000153666 -0.000504121 0.002153669 0.000215198 0.000413941 -0.001946478 -0.000219178 -0.000517606 0.002343688 -0.000003640 0.000450881 -0.002037373 -0.000135357 -0.000473754 0.002055651 0.000155786 -0.000501110 0.002091921 0.000096754 0.000415568 -0.002005224 -0.000158597 -0.003154259 -0.002227296 0.005574408 -0.000426322 0.002040807 0.000183037 0.000483459 -0.002033922 -0.000110430 -0.003125040 -0.001042877 -0.000300275 -0.001311302 -0.000414440 0.007482772 0.002500548 0.002181852 0.003471527 -0.008010259 -0.000968839 0.002448012 0.001270252 -0.004845256 -0.004516939 0.000486730 -0.002176020 -0.000236255 -0.000488947 0.002247016 0.000053424 -0.001442402 -0.001917697 0.000242312 0.000532061 0.001636519 0.000452709 0.003250268 0.006095123 0.001586895 -0.007979548 0.014523882 -0.001771198 -0.001123739 0.001017392 0.000015733 -0.000536255 -0.001404290 -0.000147177 0.006117235 0.001157784 0.003657401 -0.001635594 0.005772080 -0.003399033 0.000892587 -0.005374790 -0.004185374 0.007427406 0.004522106 0.007541127 0.000906307 0.001110223 -0.002523155 -0.000455389 0.001603365 0.000141770 0.000429899 0.002404193 -0.002969658 0.005362366 0.006588968 0.008091719 -0.002661572 0.010826716 0.000997758 0.018399795 0.004384436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.233015123493 -818.233204662458 -0.000189538965 -818.233383067211 -0.000178404752 -818.233383199295 -0.000000132085 -818.233383453890 -0.000000254595 -818.233383481471 -0.000000027581 -818.233383486415 -0.000000004944 -818.233383486460 -0.000000000045 -818.233383486443 0.000000000017 -818.233383486 9 8.135831767497e+02 -5.016706585329e+03 1.825480834844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188580. IVT= 257230 IEndB= 257230 NGot= 939524096 MDV= 165429397 LenX= 165429397 LenY= 165350556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.979355 -13.964680 -9.916016 -9.903121 -9.902403 -9.901303 -9.900466 -9.884732 -9.883077 -9.880037 -9.879753 -9.879403 -9.878844 -9.878035 -9.877079 -9.876998 -9.875253 -9.874777 -9.874624 -9.869585 -0.824688 -0.807804 -0.724073 -0.713059 -0.701238 -0.685833 -0.666930 -0.649518 -0.627146 -0.624654 -0.595775 -0.593004 -0.559387 -0.541370 -0.526949 -0.506962 -0.503211 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0.287501 0.300810 0.307210 0.313136 0.313639 0.315616 0.320377 0.322729 0.328572 0.334218 0.344553 0.349308 0.356745 0.361455 0.367860 0.370341 0.376210 0.380866 0.383014 0.387866 0.393309 0.397874 0.399585 0.410714 0.422224 0.424072 0.429455 0.445726 0.449925 0.455798 0.468164 0.472724 0.474951 0.480785 0.491911 0.493811 0.500153 0.506298 0.513382 0.522022 0.528220 0.534300 0.547270 0.556275 0.574854 0.583227 0.597960 0.613669 0.649841 0.655491 0.682177 0.683486 0.749293 0.770290 0.775179 0.824730 0.842661 0.847905 0.874264 0.876292 0.894072 0.899440 0.908420 0.924577 0.947217 0.952082 0.961739 0.970652 0.976903 0.980420 0.988501 0.998653 1.003352 1.015839 1.019785 1.025685 1.040778 1.042146 1.045986 1.062388 1.065749 1.077031 1.084818 1.087785 1.102537 1.107349 1.114811 1.117512 1.120236 1.127278 1.137180 1.142082 1.160527 1.171371 1.173776 1.175179 1.181216 1.183659 1.193743 1.201564 1.215380 1.239763 1.249644 1.260196 1.286177 1.292865 1.297907 1.329650 1.347902 1.364510 1.380066 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1.825759 1.936187 2.091599 2.166492 2.316080 2.210418 2.295363 2.328464 2.772937 2.997720 3.013614 2.779682 2.670656 2.974811 2.880015 2.970420 3.007287 2.959556 2.992688 3.087180 2.433910 3.010856 2.966208 3.015311 2.922070 2.913875 2.961687 2.760172 3.001860 2.803186 2.817524 2.587392 2.756104 2.889899 2.613814 2.583690 2.602943 2.622322 2.582662 2.628094 2.607569 2.693297 2.639725 2.594423 2.577126 2.678417 2.597275 2.606046 2.662618 2.568313 2.575032 2.665085 2.622013 2.644172 2.665114 2.606948 2.725314 2.655421 2.758885 2.837477 2.834376 2.809641 2.852817 2.917704 2.911515 3.403662 3.361404 3.440654 2.948992 57.415122 57.404870 57.406412 57.409565 57.413472 57.412846 57.399280 57.409564 57.399775 57.399381 57.395316 57.392487 57.386547 57.378688 57.380181 57.371982 57.377888 57.373289 80.071836 80.074075 8.135831767497D+02 PT7257.500S 2017-12-15T04:47:05.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|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|60 H 1S|2S 1.15944 0.83091 0.83546 0.80848 1.13745 0.91708 0.96780 0.37092 0.11940 0.20013 1.15954 0.83077 0.84208 0.76287 0.97761 0.97252 1.01559 0.16525 0.16280 0.21748 1.17426 0.81415 0.72097 0.62814 0.86451 0.91869 0.88325 0.04028 0.20930 0.13298 1.17430 0.81413 0.72438 0.62298 0.86145 0.91431 0.88464 0.03635 0.22797 0.15883 1.17428 0.81413 0.72088 0.63331 0.87185 0.91084 0.87902 0.05386 0.17347 0.14393 1.17442 0.81411 0.73053 0.56973 0.89520 0.81247 0.85793 0.13494 -0.01676 0.06437 1.17429 0.81418 0.72360 0.61275 0.86976 0.91224 0.87993 0.05666 0.22098 0.14170 1.17429 0.81419 0.72387 0.61267 0.87053 0.91138 0.87943 0.05752 0.20564 0.14282 1.17429 0.81420 0.72398 0.61084 0.87006 0.91170 0.87940 0.05920 0.21049 0.14196 1.17429 0.81420 0.72403 0.61093 0.87008 0.91169 0.87928 0.05895 0.20728 0.14139 1.17429 0.81420 0.72435 0.61016 0.87004 0.91185 0.87944 0.05507 0.20088 0.14176 1.17435 0.81424 0.73105 0.64559 0.91475 0.81151 0.89680 0.20435 0.04561 0.16890 1.17421 0.81429 0.72512 0.69992 0.92389 0.89159 0.91069 0.23307 0.18698 0.22500 1.17430 0.81422 0.72537 0.60478 0.86891 0.91187 0.87875 0.04978 0.19601 0.13625 1.17432 0.81412 0.72974 0.60224 0.86687 0.88495 0.90280 0.09107 0.14170 0.18296 1.17437 0.81411 0.73055 0.64154 0.89350 0.92443 0.79753 0.10957 0.17866 0.07741 1.17429 0.81427 0.72490 0.59898 0.86399 0.91349 0.88247 0.05339 0.19174 0.14248 1.17423 0.81433 0.72651 0.67243 0.89152 0.91901 0.90804 0.16954 0.23056 0.20436 1.17429 0.81431 0.73542 0.68025 0.93341 0.80441 0.94128 0.20526 0.10587 0.22785 1.17429 0.81423 0.73292 0.69669 0.80220 0.94807 0.92747 0.09915 0.22175 0.21082 0.51747 0.27381 0.51179 0.26803 0.51540 0.28563 0.51501 0.27458 0.51614 0.28606 0.51860 0.30178 0.51559 0.28823 0.51523 0.28529 0.51527 0.28306 0.51552 0.28571 0.51579 0.28673 0.51549 0.28650 0.51560 0.28538 0.51550 0.28760 0.51544 0.28733 0.51303 0.23802 0.51529 0.29022 0.51526 0.29017 0.51823 0.28051 0.50935 0.24913 0.51269 0.25208 0.51634 0.26944 0.51430 0.26537 0.51510 0.29320 0.51513 0.29329 0.51325 0.29159 0.51589 0.30058 0.51686 0.29382 0.51043 0.27339 0.51512 0.28845 0.51511 0.28838 0.51585 0.26652 0.51522 0.27178 0.51521 0.27174 0.51590 0.28849 0.51502 0.26054 0.51590 0.26233 0.51540 0.26573 0.51638 0.28810 0.51697 0.24864 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 60 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.347066 -0.106515 -0.386528 -0.419342 -0.375560 -0.036931 -0.406090 -0.392322 -0.396124 -0.392127 -0.382046 -0.407135 -0.784760 -0.360225 -0.390770 -0.341670 -0.359996 -0.710521 -0.622353 -0.627596 0.208723 0.220173 0.198970 0.210405 0.197791 0.179620 0.196173 0.199481 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0.95208 0.96174 0.97065 0.97690 0.98042 0.98850 0.99865 1.00335 1.01584 1.01978 1.02568 1.04078 1.04215 1.04599 1.06239 1.06575 1.07703 1.08482 1.08778 1.10254 1.10735 1.11481 1.11751 1.12024 1.12728 1.13718 1.14208 1.16053 1.17137 1.17378 1.17518 1.18122 1.18366 1.19374 1.20156 1.21538 1.23976 1.24964 1.26020 1.28618 1.29287 1.29791 1.32965 1.34790 1.36451 1.38007 1.40720 1.43670 1.49831 1.51390 1.55874 1.58705 22.48530 22.50797 22.53532 22.55587 22.57703 22.59451 22.61253 22.61522 22.63280 22.64158 22.65646 22.66533 22.67688 22.68471 22.69166 22.69999 22.70526 22.71336 31.52922 31.53560 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|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|60 H 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0.29900 0.51250 0.29912 0.51465 0.28807 0.51231 0.30915 0.51241 0.26150 0.51420 0.29114 0.51416 0.29134 0.51146 0.27402 0.51098 0.27944 0.51097 0.27944 0.50824 0.30708 0.51347 0.26604 0.51539 0.26063 0.51330 0.27247 0.50895 0.30550 0.51469 0.24945 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 60 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.343689 -0.098528 -0.372344 -0.415728 -0.386964 -0.009206 -0.384627 -0.385190 -0.383533 -0.382452 -0.372543 -0.363810 -0.774050 -0.353658 -0.430829 -0.324012 -0.356503 -0.697021 -0.617733 -0.615154 0.199595 0.214587 0.192004 0.206302 0.187665 0.196017 0.184058 0.193118 0.186375 0.192001 0.192691 0.192182 0.192374 0.191744 0.191572 0.242837 0.189161 0.189002 0.183879 0.237337 0.236850 0.206434 0.216898 0.187491 0.187461 0.188377 0.197281 0.178547 0.226086 0.194659 0.194501 0.214523 0.209584 0.209587 0.184681 0.220494 0.223985 0.214230 0.185549 0.235860 0.00000 -3.64980761e-01 1.13410983e-01 1.05167738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9277 0.2883 0.2673 1.0075 -125.4519 -125.9750 -132.1107 -0.6378 -1.6602 -0.7867 2.3940 1.8708 -4.2648 -0.6378 -1.6602 -0.7867 -121.3561 -3.6591 -1.4309 -18.1189 -9.9869 18.1548 -13.6147 0.1460 -5.2708 2.8064 -18109.1790 -2842.7257 -557.4731 -190.8096 -79.7205 -162.0308 72.4636 -57.9672 68.7378 -3430.1910 -3110.0303 -561.3599 6.0755 -7.9041 -52.0850 0 -818.2333835 4.2E-9 4.792E-6 1.7798719,1.3909226,-3.1707946,-0.4741745,-1.2342896,-0.5848626 C01 [X(C18H40N2)] -0.3649808 0.113411 0.1051677 @ 0.000001343 0.000027382 -0.000001919 -0.000001589 0.000008895 -0.000007917 0.000005190 0.000001332 0.000003919 -0.000009865 0.000000559 -0.000009359 0.000006949 -0.000003317 0.000002515 0.000000639 -0.000017809 -0.000012999 -0.000000710 -0.000005925 -0.000002173 0.000005303 -0.000003905 0.000003825 -0.000002676 -0.000004502 0.000000344 0.000006752 -0.000001482 0.000001075 -0.000006233 -0.000004552 0.000003863 0.000004565 -0.000003839 0.000001913 -0.000007880 -0.000005264 -0.000002637 0.000007336 0.000001081 -0.000001766 0.000003368 -0.000005687 0.000008253 -0.000011070 -0.000015986 0.000000634 -0.000008103 -0.000000286 0.000004637 0.000003141 -0.000003170 -0.000003316 -0.000005088 -0.000000159 0.000002275 0.000000755 -0.000004563 0.000008376 -0.000002600 -0.000003274 -0.000012189 -0.000000267 0.000001208 -0.000001030 -0.000002657 -0.000000742 -0.000006135 0.000002761 0.000006962 0.000002385 -0.000000934 0.000001566 0.000003391 0.000003674 0.000005317 -0.000007404 0.000003746 0.000000337 0.000003119 -0.000000831 0.000003923 -0.000003926 -0.000000748 0.000000792 0.000003285 0.000000894 0.000002237 0.000001031 -0.000001297 0.000006627 -0.000005616 0.000000203 0.000003582 -0.000003292 -0.000002487 0.000000057 0.000003842 -0.000002871 0.000005123 -0.000004320 0.000002326 0.000003611 0.000001428 0.000001986 -0.000008354 0.000001830 -0.000002458 -0.000000770 0.000003050 0.000000872 0.000003712 -0.000000291 0.000002436 0.000003298 -0.000003184 0.000001029 -0.000003715 0.000000136 0.000003914 -0.000004653 -0.000000924 0.000002194 -0.000001976 -0.000006195 0.000002869 -0.000002634 -0.000001632 0.000002158 0.000004250 0.000002151 -0.000002914 0.000004120 -0.000002302 0.000003555 0.000000781 0.000000471 -0.000005891 0.000000935 -0.000000129 0.000001042 0.000002389 0.000003213 0.000000474 -0.000006279 -0.000002690 -0.000003263 -0.000000993 0.000002975 0.000000719 0.000001258 0.000000366 -0.000000379 0.000002141 0.000003293 0.000000925 0.000004304 0.000001726 0.000000667 0.000003931 0.000002763 -0.000001248 0.000000011 0.000003036 0.000001151 -0.000000772 0.000005338 0.000002726 0.000001269 0.000004944 -0.000000205 0.000000885 0.000001964 -0.000003746 -0.000000488 0.000003516 0.000000349 0.000001219 0.000002461 244.2059999999999 AuxInfo=1/0/N:18,13,19,20,17,14,11,10,9,8,7,5,3,15,4,12,16,6,1,2/E:(3,4)/rA:60NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s8;s9;s10;s1;s6;s11;s12;s2s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000232910 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C18H40N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:18,13,19,20,17,14,11,10,9,8,7,5,3,15,4,12,16,6,1,2/E:(3,4)/rA:60NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s8;s9;s10;s1;s6;s11;s12;s2s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8238.inp" -scrdir="/scratch/" chk=000232910-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232910 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000197 0.000042 0.079896 0.022356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.075579e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.4092121732 280 640 280 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C18H40N2 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 0 244.2059999999999 AuxInfo=1/0/N:18,13,19,20,17,14,11,10,9,8,7,5,3,15,4,12,16,6,1,2/E:(3,4)/rA:60NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s7;s8;s9;s10;s1;s6;s11;s12;s2s15;s14;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4696070 0.0775893 0.0687488 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= 20100 NPrTT= 97560 LenC2= 15252 LenP2D= 45335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.12D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 260 260 260 260 261 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -817.670602840439 -817.845713528119 -0.175110687680 -818.225668940235 -0.379955412116 -818.227063269382 -0.001394329147 -818.233319443964 -0.006256174583 -818.233351584441 -0.000032140477 -818.233358658063 -0.000007073622 -818.233376619583 -0.000017961519 -818.233376882972 -0.000000263390 -818.233376960263 -0.000000077291 -818.233377029895 -0.000000069632 -818.233377030646 -0.000000000751 -818.233377030745 -0.000000000099 -818.233377030749 -0.000000000004 -818.233377031 14 8.135831382288e+02 -5.016706491899e+03 1.825480764466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189060. IVT= 257710 IEndB= 257710 NGot= 939524096 MDV= 165428917 LenX= 165428917 LenY= 165350076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784948693. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.75D+02 2.17D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.24D+01 4.10D-01. 180 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.53D-02 1.37D-02. 177 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.36D-06 1.35D-04. 59 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.00D-10 6.15D-07. 3 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.55D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 779 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.902 -8.243 207.000 -2.050 1.064 177.999 319.178 1.235 320.870 -2.859 1.374 309.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5445.200S 2017-12-15T05:10:00.000+01:00 -13.97938 -13.96469 -9.91602 -9.90313 -9.90241 -9.90131 -9.90047 -9.88474 -9.88308 -9.88003 -9.87975 -9.87940 -9.87884 -9.87803 -9.87707 -9.87700 -9.87525 -9.87477 -9.87462 -9.86958 -0.82469 -0.80781 -0.72407 -0.71306 -0.70124 -0.68583 -0.66693 -0.64952 -0.62715 -0.62465 -0.59578 -0.59300 -0.55939 -0.54137 -0.52695 -0.50696 -0.50321 -0.49985 -0.49573 -0.48349 -0.42540 -0.42083 -0.41841 -0.40948 -0.40788 -0.39869 -0.39417 -0.38727 -0.38237 -0.37364 -0.36829 -0.36341 -0.36187 -0.35053 -0.34679 -0.33796 -0.33531 -0.33267 -0.32686 -0.32184 -0.31626 -0.31391 -0.31041 -0.30599 -0.30426 -0.29445 -0.29172 -0.28826 -0.28378 -0.27749 -0.27548 -0.27196 -0.27032 -0.26935 -0.26619 -0.26457 -0.26166 -0.25824 -0.24225 -0.15622 -0.15079 0.06509 0.07427 0.08601 0.09083 0.09337 0.09431 0.09787 0.10274 0.10942 0.11269 0.11552 0.12005 0.12484 0.12770 0.13047 0.13640 0.13935 0.14292 0.14557 0.14886 0.15194 0.15543 0.15769 0.16140 0.16360 0.17064 0.17378 0.17435 0.17589 0.17887 0.18097 0.18162 0.18316 0.18725 0.18877 0.19323 0.19538 0.19866 0.20102 0.20311 0.20490 0.20766 0.21035 0.21423 0.21702 0.22247 0.22682 0.22941 0.23479 0.23587 0.23985 0.24471 0.24531 0.25041 0.25137 0.25925 0.26131 0.27116 0.27533 0.27676 0.28317 0.28483 0.28749 0.30080 0.30718 0.31314 0.31365 0.31562 0.32037 0.32272 0.32854 0.33422 0.34455 0.34931 0.35674 0.36146 0.36785 0.37034 0.37621 0.38086 0.38301 0.38786 0.39331 0.39787 0.39959 0.41071 0.42222 0.42407 0.42945 0.44573 0.44992 0.45581 0.46817 0.47271 0.47495 0.48077 0.49191 0.49380 0.50015 0.50630 0.51338 0.52202 0.52822 0.53429 0.54726 0.55628 0.57485 0.58323 0.59796 0.61367 0.64983 0.65548 0.68217 0.68347 0.74926 0.77027 0.77518 0.82473 0.84266 0.84790 0.87426 0.87629 0.89406 0.89944 0.90842 0.92457 0.94722 0.95208 0.96174 0.97066 0.97690 0.98042 0.98850 0.99865 1.00335 1.01584 1.01979 1.02568 1.04079 1.04214 1.04598 1.06238 1.06575 1.07704 1.08482 1.08778 1.10254 1.10735 1.11481 1.11750 1.12023 1.12728 1.13718 1.14208 1.16052 1.17136 1.17378 1.17518 1.18121 1.18367 1.19376 1.20157 1.21539 1.23977 1.24964 1.26020 1.28618 1.29288 1.29791 1.32965 1.34791 1.36451 1.38006 1.40720 1.43671 1.49832 1.51391 1.55873 1.58705 22.48531 22.50796 22.53532 22.55587 22.57704 22.59452 22.61252 22.61523 22.63280 22.64158 22.65646 22.66533 22.67689 22.68471 22.69167 22.70000 22.70527 22.71337 31.52920 31.53558 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 60 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.343679 -0.098461 -0.372433 -0.415561 -0.386826 -0.009393 -0.384638 -0.385189 -0.383510 -0.382451 -0.372530 -0.363845 -0.774018 -0.353647 -0.430983 -0.323908 -0.356454 -0.697059 -0.617978 -0.615097 0.199594 0.214599 0.191966 0.206289 0.187632 0.195988 0.184093 0.193115 0.186377 0.191993 0.192685 0.192177 0.192367 0.191739 0.191567 0.242856 0.189156 0.188998 0.183897 0.237368 0.236855 0.206436 0.216894 0.187484 0.187456 0.188413 0.197307 0.178524 0.226091 0.194648 0.194489 0.214526 0.209590 0.209591 0.184712 0.220550 0.224032 0.214230 0.185545 0.235834 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 N N C C C C C C C C C C C C C C C C C C -0.100824 -0.098461 0.041761 -0.017306 -0.003207 0.174700 -0.005146 -0.000511 0.001033 0.000854 0.005623 0.057420 -0.113833 0.021294 -0.045263 0.080707 0.032683 -0.063352 0.011316 0.020512 0.00000 3.62419669e-01 1.12287449e-01 -1.15285960e-01 2.54902250e+02 -8.24275992e+00 2.07000471e+02 -2.05047698e+00 1.06442991e+00 1.77999460e+02 -17.6814 -0.0012 0.0008 0.0015 2.9340 5.1473 14.1031 15.5255 26.8595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0403 14.2265 26.7493 29.8446 35.5817 40.8755 57.7837 60.2015 65.6121 83.6043 94.3830 103.1266 122.7683 130.1132 140.3686 144.3412 152.9243 159.5321 172.9673 188.7148 217.3298 229.6283 231.2445 233.6862 242.7926 260.6830 291.0106 310.0120 342.5777 367.9298 377.7407 390.6223 410.6315 425.8326 449.0376 476.3967 483.7097 524.2221 597.8454 661.5798 717.2428 719.8557 726.1696 739.2533 743.8635 764.7270 806.8263 817.9669 845.2940 859.1265 885.9159 887.7836 913.9021 917.8702 959.6519 967.0761 978.3245 992.5474 996.1789 1008.1958 1018.6034 1029.2919 1033.4618 1039.6188 1051.1370 1061.4175 1067.3754 1078.1278 1080.2671 1081.0265 1082.4800 1093.0903 1099.8028 1110.4916 1125.0394 1133.7355 1144.0935 1174.0684 1183.1214 1188.1170 1198.9111 1207.5073 1217.1056 1232.9800 1235.8593 1256.8145 1259.5284 1262.1900 1267.0786 1275.3634 1277.6142 1283.6378 1286.1477 1288.7860 1294.2399 1295.9094 1297.3334 1310.6191 1323.2619 1332.8192 1342.0323 1349.9477 1350.6632 1353.7180 1354.4656 1356.2976 1365.7555 1375.1994 1386.5738 1388.7560 1415.6860 1436.8821 1448.1001 1455.5817 1458.2504 1459.7655 1460.5914 1461.3278 1463.1029 1465.3669 1466.8862 1471.4162 1472.2576 1475.1024 1476.3169 1477.0878 1478.2241 1480.7282 1482.5425 1484.4354 1484.8425 1486.8427 1488.1199 1490.3146 2831.0744 2837.6179 2838.9986 2856.9804 2859.2587 2944.1806 2946.5306 2947.9277 2948.9614 2950.9187 2955.1514 2960.7818 2964.5874 2966.9581 2969.6734 2971.1946 2975.1571 2976.0881 2978.3832 2981.6769 2987.0241 2994.8550 3003.7720 3009.8536 3013.0202 3017.6035 3021.6216 3025.4400 3028.8070 3038.5238 3043.3155 3044.8864 3050.9113 3064.6132 3067.7746 3069.4750 3073.6843 3080.8270 3086.4835 3410.6752 1.5697 3.8497 3.5748 3.5278 3.1223 3.0685 1.7487 2.9286 2.8817 3.3968 2.2872 1.9279 2.5211 1.9023 2.9579 2.2639 2.0634 2.8370 3.2249 2.1448 1.2382 1.1295 1.1245 1.1335 2.8303 2.4138 3.2129 2.2379 2.2917 3.1432 2.0575 2.6460 2.0862 2.5138 2.3075 3.0339 2.9604 2.6302 2.0558 1.6868 1.0591 1.0677 1.0858 1.1331 2.5186 1.1789 1.2489 2.4635 1.8033 1.2780 2.3189 1.9067 1.3791 1.6415 1.9842 1.3955 1.8321 2.8802 3.5355 1.6990 1.4294 2.6155 1.5123 1.5488 2.5716 2.4604 2.0825 2.1921 1.7431 2.1050 2.1744 1.5705 2.1203 2.1030 2.7786 1.4808 1.7802 2.1721 1.8006 1.8482 1.3394 1.5068 1.3648 1.3717 1.3581 1.6078 1.3478 1.3504 2.0935 1.0403 1.1416 1.0861 1.2573 1.1851 1.1111 1.1207 1.2525 1.4069 1.3617 1.3774 1.4650 1.3861 1.6783 1.6298 1.6663 1.4378 1.4226 1.3482 1.2566 1.2174 1.1411 1.1556 1.1757 1.0643 1.0736 1.0701 1.0648 1.0803 1.0738 1.0699 1.0730 1.0769 1.0790 1.0601 1.0817 1.0624 1.0800 1.0876 1.0847 1.0591 1.0694 1.0845 1.0913 1.0868 1.0816 1.0680 1.0575 1.0678 1.0645 1.0585 1.0586 1.0589 1.0590 1.0593 1.0592 1.0588 1.0591 1.0585 1.0622 1.0366 1.0597 1.0415 1.0954 1.0966 1.0984 1.1003 1.1007 1.1000 1.0723 1.1041 1.0764 1.0873 1.1048 1.1044 1.0969 1.0957 1.0898 1.0979 1.1006 1.0993 1.1002 1.0999 1.0996 1.0741 0.0002 0.0005 0.0015 0.0019 0.0023 0.0030 0.0034 0.0063 0.0073 0.0140 0.0120 0.0121 0.0224 0.0190 0.0343 0.0278 0.0284 0.0425 0.0568 0.0450 0.0345 0.0351 0.0354 0.0365 0.0983 0.0966 0.1603 0.1267 0.1585 0.2507 0.1730 0.2379 0.2073 0.2686 0.2741 0.4057 0.4081 0.4259 0.4329 0.4350 0.3210 0.3260 0.3374 0.3649 0.8211 0.4062 0.4790 0.9711 0.7592 0.5558 1.0723 0.8854 0.6787 0.8148 1.0766 0.7690 1.0332 1.6717 2.0672 1.0175 0.8738 1.6326 0.9516 0.9863 1.6741 1.6332 1.3979 1.5012 1.1985 1.4493 1.5012 1.1056 1.5110 1.5280 2.0721 1.1214 1.3729 1.7641 1.4850 1.5371 1.1343 1.2945 1.1911 1.2286 1.2222 1.4963 1.2598 1.2676 1.9803 0.9970 1.0979 1.0544 1.2254 1.1597 1.0965 1.1089 1.2421 1.4238 1.4049 1.4417 1.5546 1.4882 1.8039 1.7598 1.8011 1.5584 1.5635 1.5022 1.4234 1.3834 1.3475 1.4057 1.4525 1.3286 1.3451 1.3435 1.3383 1.3593 1.3543 1.3536 1.3604 1.3737 1.3779 1.3591 1.3890 1.3656 1.3905 1.4050 1.4046 1.3750 1.3891 1.4125 1.4239 1.4222 5.1074 5.0668 5.0220 5.1350 5.1276 5.4061 5.4149 5.4219 5.4259 5.4349 5.4501 5.4684 5.4844 5.4901 5.5191 5.3916 5.5265 5.4350 5.7250 5.7440 5.7743 5.8145 5.8513 5.8715 5.7353 5.9237 5.7902 5.8640 5.9713 6.0075 5.9854 5.9851 5.9769 6.0752 6.1029 6.1021 6.1242 6.1511 6.1718 7.3614 0.0007 0.0085 0.1516 0.0501 0.1164 0.0793 0.0307 0.8188 0.1179 0.0504 0.0298 0.0254 0.2902 0.4343 0.1182 0.2077 0.0982 0.2623 0.4616 2.7659 1.9539 0.0028 0.8134 0.7712 0.5788 1.5050 0.4428 8.4041 0.8238 1.4127 3.1526 3.3121 0.7100 2.8392 3.0447 0.1144 0.7641 3.9406 29.0548 46.4491 17.6366 0.4876 8.3592 0.8969 11.3524 2.3515 0.2376 3.2367 5.0475 0.8549 1.2341 4.7178 0.5767 4.7332 2.3545 1.3849 6.6460 4.6674 0.6894 12.0467 11.8717 2.8608 12.6827 5.2937 5.9239 3.3678 6.0705 0.9702 3.0392 0.2145 0.1450 3.0744 7.1718 16.8096 12.2380 7.1802 16.6237 32.6253 1.6974 26.9337 23.9149 3.2220 14.6809 4.8027 0.7695 6.9266 1.3767 3.6737 9.6276 0.2451 0.1138 0.5796 1.4130 0.8374 0.0333 0.0896 0.5536 0.7903 2.6095 20.4229 2.5718 1.8893 0.2490 0.1267 1.1346 5.2710 7.0771 3.1090 26.4735 11.2859 1.9768 3.4521 8.4251 8.9533 0.7134 5.7363 11.0533 6.7749 1.6602 0.5960 4.1459 2.2075 11.1587 8.4028 10.9355 14.7636 2.3657 8.4161 2.8751 7.1142 1.9616 8.1485 28.7379 31.9975 92.0489 46.3096 81.8371 305.7516 133.2260 0.3325 1.9041 0.7112 1.3355 5.4595 3.3996 81.1522 5.3022 135.4495 130.8210 38.5703 50.4873 51.9300 0.3432 0.2997 1.0823 2.6902 8.1850 10.0293 50.1940 0.8477 21.4240 37.2558 0.6353 74.0957 239.6733 54.4546 49.5647 51.8060 96.7116 55.7099 38.0708 41.4789 35.0494 4.4581 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 0.01 0.02 -0.03 0.00 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 -0.02 -0.05 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