Gaussian 09 GINC-KIMIK2034 CBGUSER 000196866 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:25,26,22,24,12,14,11,19,17,23,10,16,13,18,21,15,8,20,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,15.3,18.3,25.1/rA:48OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s3s16;s13;s1s21;s18;s22;s24s25;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s22;s23;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2539.inp" -scrdir="/scratch/" chk=000196866.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 000196866 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 21 22 22 23 23 24 24 25 25 26 15 23 20 21 48 8 14 17 7 18 20 7 8 12 13 9 27 11 28 10 15 29 11 16 30 31 32 14 33 34 18 22 35 36 19 37 17 21 38 39 24 20 40 41 23 25 42 43 44 26 45 26 46 47 1.4527 1.4364 1.2153 1.3871 0.9854 1.5065 1.5024 1.4946 1.512 1.4353 1.4157 1.5701 1.5632 1.5519 1.5122 1.5434 1.1195 1.5331 1.1206 1.5403 1.5407 1.1274 1.5452 1.5104 1.1169 1.1071 1.1054 1.5377 1.1022 1.1056 1.4252 1.3845 1.1111 1.1073 1.5406 1.111 1.5082 1.3442 1.1153 1.1165 1.3903 1.5166 1.1213 1.1104 1.5033 1.4076 1.0884 1.1062 1.1087 1.4042 1.0922 1.3954 1.0879 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 8 8 14 7 7 18 7 7 7 8 8 12 5 5 5 6 6 9 4 4 4 6 6 11 7 7 7 10 10 15 9 9 9 11 11 16 8 8 8 10 10 31 6 6 6 14 14 33 6 6 18 4 4 4 12 12 35 1 1 1 9 9 19 10 10 17 4 4 4 16 16 38 5 5 13 15 15 15 20 20 40 2 2 5 3 3 16 13 13 25 1 1 1 21 21 43 18 18 26 22 22 26 24 24 25 1 3 4 4 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 23 48 14 17 17 18 20 20 8 12 13 12 13 13 6 9 27 9 27 27 6 11 28 11 28 28 10 15 29 15 29 29 11 16 30 16 30 30 10 31 32 31 32 32 14 33 34 33 34 34 18 22 22 12 35 36 35 36 36 9 19 37 19 37 37 17 21 21 16 38 39 38 39 39 13 24 24 20 40 41 40 41 41 5 19 19 16 23 23 25 42 42 21 43 44 43 44 44 26 45 45 26 46 46 25 47 47 116.0748 111.4312 107.0759 113.5108 112.8024 108.5911 119.2705 124.381 114.931 109.9351 102.9879 103.1289 116.0758 109.8368 105.2769 105.8256 109.0388 116.6262 110.4591 109.2399 107.2666 111.0728 105.6092 114.2101 108.6236 109.667 110.9366 107.9451 108.6462 117.4858 105.7684 105.6376 105.3345 113.5121 109.5364 109.7279 109.7122 108.9393 108.7879 110.1189 110.302 110.7565 111.1907 105.666 106.4221 111.9296 110.3124 112.0931 110.715 105.4422 110.5944 129.8168 119.4992 108.5692 106.3897 112.4593 111.1264 111.3125 106.8893 113.7077 100.46 107.9403 111.8799 110.7538 111.6755 116.4686 121.7031 121.8283 114.5472 109.6915 106.5127 110.7562 109.2687 105.597 109.977 127.9973 122.0253 116.7939 108.1156 110.4929 108.1261 108.2612 104.3059 121.3904 122.5255 116.0229 117.4204 116.3959 126.1723 118.9661 120.8969 120.1368 110.1121 110.9855 102.1754 111.7839 112.5787 108.8202 117.4713 120.815 121.7129 120.8689 119.2695 119.861 121.166 118.9809 119.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 23 23 23 15 15 15 48 48 14 14 14 17 17 17 8 8 8 17 17 17 8 8 8 14 14 14 18 18 18 20 20 20 7 7 20 20 7 7 18 18 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 5 5 5 6 6 6 27 27 27 4 4 4 6 6 6 28 28 28 7 7 7 15 15 15 29 29 29 7 7 7 10 10 10 29 29 29 9 9 9 16 16 16 30 30 30 9 9 11 11 30 30 6 6 6 33 33 33 34 34 34 6 6 22 22 6 6 18 18 1 1 1 9 9 9 37 37 37 10 10 10 21 21 21 10 10 17 17 5 5 13 13 15 15 40 40 41 41 3 3 3 16 16 16 13 13 42 42 18 18 45 45 22 22 46 46 1 1 1 1 1 1 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 15 15 15 23 23 23 21 21 8 8 8 8 8 8 14 14 14 14 14 14 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 22 22 22 22 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 21 21 21 21 24 24 24 24 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 9 19 37 21 43 44 16 23 6 11 28 6 11 28 12 35 36 12 35 36 16 38 39 16 38 39 6 9 27 6 9 27 13 24 13 24 2 19 2 19 5 9 27 5 9 27 5 9 27 4 11 28 4 11 28 4 11 28 14 33 34 14 33 34 14 33 34 18 22 18 22 18 22 10 15 29 10 15 29 10 15 29 10 31 32 10 31 32 10 31 32 11 16 30 11 16 30 11 16 30 1 19 37 1 19 37 1 19 37 8 31 32 8 31 32 8 31 32 17 21 17 21 17 21 4 35 36 4 35 36 4 35 36 5 24 5 24 25 42 25 42 20 40 41 20 40 41 20 40 41 4 38 39 4 38 39 3 23 3 23 26 45 26 45 2 5 2 5 2 5 1 43 44 1 43 44 26 46 26 46 25 47 25 47 24 47 24 47 -69.8769 170.456 53.4194 84.3255 -39.9894 -155.8528 154.6883 -26.4643 -21.656 -147.1053 94.0698 103.4973 -21.952 -140.7769 6.4772 -113.2013 130.102 -119.103 121.2186 4.5219 -33.2633 -158.5213 87.6534 88.7599 -36.498 -150.3233 14.4623 -109.6148 132.9888 165.0977 41.0205 -76.3758 -7.1762 172.6011 -155.9577 23.8197 -171.907 10.8683 -26.1817 156.5935 -142.9071 -25.9599 99.5235 101.3049 -141.7478 -16.2645 -15.7022 101.245 -133.2716 -91.7509 31.7938 154.5403 27.8861 151.4308 -85.8228 148.0236 -88.4316 34.3148 99.5841 -23.1917 -140.2626 -23.442 -146.2179 96.7112 -147.7728 89.4514 -27.6195 12.1618 -171.3624 138.6378 -44.8865 -104.915 71.5608 160.1475 -69.8119 44.2871 43.5026 173.5433 -72.3578 -82.5913 47.4494 161.5483 66.1742 -55.379 -171.62 -55.2935 -176.8467 66.9123 -177.4705 60.9763 -55.2647 -65.0976 54.9689 176.971 170.089 -69.8445 52.1576 52.5316 172.5981 -65.3998 -66.4403 46.5158 171.813 59.8508 172.8069 -61.8959 177.4786 -69.5653 55.7319 71.4602 -167.3764 -50.2055 -51.0735 70.0898 -172.7392 -170.727 -49.5636 67.6073 -121.1838 58.828 -3.6422 176.3697 116.4828 -63.5053 11.191 127.8653 -113.1177 133.864 -109.4617 9.5553 -108.7016 7.9727 126.9897 -3.5998 176.6071 179.5099 -0.2832 -176.3676 3.4406 -0.1584 179.6498 126.3415 4.2064 -109.3606 5.3611 -116.774 129.659 -119.426 118.4389 4.8719 48.0577 172.755 -71.3272 -131.9541 -7.2568 108.661 175.8889 -2.8322 -4.0987 177.1803 -179.4546 0.2421 0.2986 179.9953 146.8192 -35.9906 -91.0511 86.1391 21.3945 -161.4154 120.1 -116.0471 6.802 -61.1673 62.6856 -174.4654 0.5765 -179.7143 -179.2332 0.4759 0.1241 -179.9781 -179.5696 0.3282 -0.5674 179.5357 179.7252 -0.1718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 18235 LenP2D= 58697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00557 0.00752 0.00923 0.01094 0.01182 0.01227 0.01358 0.01398 0.01478 0.01597 0.01746 0.01766 0.02046 0.02050 0.02090 0.02096 0.02132 0.02159 0.02171 0.02183 0.02391 0.02452 0.02533 0.02928 0.03156 0.03540 0.03613 0.03864 0.04008 0.04154 0.04299 0.04541 0.04641 0.04721 0.04837 0.05088 0.05234 0.05387 0.05546 0.05588 0.05838 0.05903 0.06090 0.06126 0.06498 0.06566 0.06730 0.06893 0.07196 0.07456 0.07616 0.07744 0.08093 0.08177 0.08833 0.09029 0.09677 0.09828 0.09941 0.10230 0.10383 0.10871 0.11879 0.12211 0.12527 0.13102 0.14472 0.15562 0.15917 0.15996 0.16000 0.16002 0.16301 0.16863 0.18230 0.19139 0.19895 0.21892 0.22001 0.22291 0.22670 0.23094 0.23677 0.24452 0.24735 0.24909 0.25237 0.25274 0.26065 0.26203 0.26369 0.26617 0.27493 0.27690 0.29347 0.29567 0.29895 0.30419 0.30819 0.30865 0.31070 0.31341 0.31475 0.31501 0.31638 0.31794 0.31902 0.31930 0.32138 0.32493 0.32497 0.32535 0.32750 0.32890 0.32954 0.33025 0.33094 0.33114 0.33464 0.34576 0.34810 0.35004 0.35064 0.36257 0.37003 0.38150 0.39008 0.40308 0.41757 0.43726 0.45489 0.46500 0.47734 0.47813 0.50382 0.54984 0.86940 RFO step: Lambda=-2.03756645D-07. 1 2 0.00030692 0.00000033 0.00000048 0.00000037 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.80097 2.78694 2.39748 2.68403 1.86888 2.85662 2.82673 2.82293 2.84228 2.69480 2.63499 2.96903 2.96622 2.95345 2.87706 2.92801 2.09077 2.91457 2.09607 2.94116 2.93471 2.10239 2.93223 2.90156 2.10163 2.08798 2.09044 2.91367 2.08583 2.08899 2.68453 2.65617 2.08914 2.10702 2.94730 2.10201 2.87855 2.56938 2.08303 2.09237 2.66597 2.89941 2.09396 2.07988 2.86645 2.68076 2.07174 2.10074 2.09144 2.67663 2.06254 2.67497 2.06995 2.07081 1.99319 1.93238 1.90083 1.99805 1.98304 1.91971 2.08444 2.21182 1.98309 1.93218 1.79544 1.75310 2.04892 1.95611 1.82890 1.83867 1.91360 2.05613 1.92419 1.89623 1.84212 1.93990 1.90653 1.99307 1.87591 1.90349 1.97975 1.87802 1.85535 2.07634 1.82940 1.82568 1.84603 2.02452 1.87379 1.89644 1.90504 1.91457 1.90397 1.91329 1.91024 1.94057 1.92849 1.86692 1.80276 1.96091 1.90262 1.97633 1.93499 1.88517 1.92980 2.26018 2.09088 1.82588 1.93928 1.93925 1.95891 1.92410 1.87738 2.00362 1.80838 1.88390 1.94079 1.89317 1.93249 2.01831 2.11451 2.14888 1.93873 1.89409 1.90295 1.92529 1.93865 1.86197 1.91150 2.24255 2.12896 2.03065 1.84942 1.95048 1.88963 1.86901 1.86778 2.15047 2.14025 1.99238 2.08836 2.05422 2.14059 2.08013 2.10565 2.09740 1.95416 1.91397 1.83854 1.93048 1.94320 1.88002 2.05024 2.10080 2.13208 2.09871 2.09252 2.09193 2.11737 2.07794 2.08788 -1.13206 3.03144 0.98141 1.53355 -0.61619 -2.63495 2.79483 -0.34215 -0.18880 -2.35849 1.82352 2.05244 -0.11726 -2.21843 -0.26820 -2.38576 1.80778 -2.51781 1.64781 -0.44183 -0.82233 -2.94173 1.31968 1.37675 -0.74265 -2.76442 0.22107 -1.95963 2.28601 3.00261 0.82191 -1.21563 -0.08824 3.03269 -2.83693 0.28400 -3.01320 0.14257 -0.29747 2.85830 -2.48977 -0.45364 1.73567 1.83621 -2.41085 -0.22154 -0.25649 1.77964 -2.31424 -1.50808 0.62785 2.74185 0.55546 2.69139 -1.47779 2.68014 -1.46711 0.64689 1.38441 -0.75140 -2.84039 -0.71611 -2.85191 1.34228 -2.90521 1.24217 -0.84682 0.21899 -2.99731 2.41020 -0.80610 -1.85710 1.20979 2.71161 -1.23758 0.71050 0.68075 3.01475 -1.32035 -1.52223 0.81176 2.75984 1.04810 -1.08060 -3.12316 -1.03346 3.12103 1.07847 -3.13211 1.02238 -1.02018 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-0.00003 -0.00006 0.00001 -0.00008 -0.00001 0.00000 0.00002 -0.00009 0.00000 0.00007 -0.00001 0.00000 -0.00017 -0.00015 -0.00024 -0.00023 -0.00053 -0.00002 -0.00007 0.00026 0.00017 0.00022 -0.00009 0.00016 -0.00043 0.00002 0.00014 -0.00009 0.00011 0.00003 0.00001 -0.00017 0.00001 0.00010 -0.00025 0.00002 -0.00002 0.00011 -0.00003 -0.00003 -0.00002 0.00017 0.00001 -0.00011 0.00000 -0.00014 -0.00007 0.00014 -0.00008 0.00014 -0.00001 -0.00004 0.00010 -0.00002 -0.00009 0.00007 -0.00010 -0.00010 0.00019 -0.00016 -0.00002 0.00018 -0.00005 -0.00002 0.00007 -0.00003 -0.00008 0.00003 -0.00005 -0.00018 0.00030 0.00011 -0.00017 -0.00004 0.00003 0.00007 -0.00002 0.00012 0.00000 -0.00011 0.00017 -0.00031 -0.00038 0.00019 0.00011 0.00019 0.00004 -0.00005 0.00001 -0.00027 -0.00012 0.00004 0.00013 -0.00006 0.00035 0.00005 -0.00018 0.00013 -0.00001 0.00008 -0.00007 -0.00007 0.00001 0.00006 0.00000 0.00007 0.00008 -0.00012 0.00006 -0.00006 -0.00005 -0.00002 0.00007 0.00001 0.00007 -0.00007 0.00004 0.00000 -0.00003 0.00036 0.00037 0.00049 0.00003 0.00015 0.00015 0.00233 0.00270 0.00048 0.00038 0.00035 -0.00063 -0.00072 -0.00076 -0.00060 -0.00047 -0.00082 0.00033 0.00045 0.00011 0.00066 0.00052 0.00066 -0.00034 -0.00048 -0.00034 -0.00015 -0.00021 -0.00001 0.00034 0.00029 0.00049 0.00026 -0.00004 -0.00019 -0.00049 0.00014 -0.00003 0.00064 0.00047 0.00053 0.00052 0.00032 0.00010 0.00009 -0.00011 0.00002 0.00002 -0.00019 -0.00055 -0.00040 -0.00027 -0.00013 0.00002 0.00016 -0.00022 -0.00007 0.00007 0.00012 0.00042 0.00013 -0.00026 0.00005 -0.00025 0.00015 0.00046 0.00016 0.00012 0.00006 -0.00002 -0.00008 -0.00010 -0.00015 -0.00025 -0.00008 -0.00023 -0.00037 -0.00020 -0.00035 -0.00025 -0.00008 -0.00023 0.00024 0.00030 0.00018 0.00014 0.00020 0.00007 0.00007 0.00013 0.00001 0.00003 0.00012 0.00015 -0.00004 0.00005 0.00008 0.00000 0.00009 0.00012 -0.00022 -0.00034 -0.00029 -0.00016 -0.00028 -0.00023 -0.00013 -0.00025 -0.00021 0.00012 0.00005 0.00007 0.00021 0.00014 0.00015 0.00000 -0.00006 -0.00005 -0.00032 -0.00009 -0.00030 -0.00008 -0.00023 -0.00001 0.00047 0.00032 0.00054 0.00019 0.00004 0.00027 0.00031 0.00016 0.00038 -0.00024 0.00004 -0.00018 0.00010 0.00008 -0.00014 0.00001 -0.00020 0.00049 0.00058 0.00022 0.00045 0.00054 0.00017 0.00035 0.00044 0.00007 -0.00003 -0.00017 0.00026 -0.00026 -0.00040 0.00003 0.00060 0.00021 0.00085 0.00046 0.00024 0.00021 -0.00010 -0.00013 -0.00054 -0.00037 -0.00077 -0.00060 -0.00033 -0.00016 -0.00088 -0.00088 -0.00101 -0.00049 -0.00050 -0.00063 -0.00011 -0.00008 0.00010 0.00013 -0.00001 0.00000 0.00003 0.00004 0.00011 0.00010 0.00008 0.00007 2.80109 2.78679 2.39779 2.68412 1.86890 2.85725 2.82712 2.82348 2.84210 2.69483 2.63471 2.96888 2.96600 2.95348 2.87734 2.92817 2.09078 2.91453 2.09598 2.94104 2.93471 2.10242 2.93222 2.90159 2.10162 2.08793 2.09046 2.91378 2.08582 2.08893 2.68439 2.65620 2.08908 2.10701 2.94741 2.10199 2.87837 2.56935 2.08303 2.09229 2.66600 2.89944 2.09393 2.07983 2.86645 2.68068 2.07174 2.10073 2.09146 2.67655 2.06254 2.67504 2.06994 2.07081 1.99302 1.93223 1.90060 1.99783 1.98251 1.91969 2.08437 2.21208 1.98326 1.93240 1.79535 1.75326 2.04849 1.95613 1.82904 1.83858 1.91371 2.05616 1.92421 1.89606 1.84213 1.94000 1.90629 1.99310 1.87589 1.90359 1.97972 1.87799 1.85533 2.07650 1.82941 1.82557 1.84603 2.02438 1.87373 1.89657 1.90496 1.91471 1.90396 1.91325 1.91034 1.94054 1.92840 1.86699 1.80265 1.96081 1.90281 1.97617 1.93497 1.88536 1.92975 2.26016 2.09095 1.82585 1.93920 1.93928 1.95887 1.92392 1.87768 2.00373 1.80822 1.88386 1.94082 1.89325 1.93248 2.01843 2.11452 2.14878 1.93890 1.89378 1.90257 1.92548 1.93876 1.86216 1.91153 2.24250 2.12897 2.03038 1.84930 1.95052 1.88975 1.86895 1.86813 2.15052 2.14007 1.99250 2.08835 2.05430 2.14052 2.08006 2.10566 2.09746 1.95416 1.91404 1.83861 1.93036 1.94326 1.87996 2.05019 2.10078 2.13215 2.09872 2.09259 2.09186 2.11741 2.07793 2.08784 -1.13170 3.03181 0.98190 1.53358 -0.61604 -2.63480 2.79716 -0.33945 -0.18832 -2.35811 1.82386 2.05181 -0.11798 -2.21919 -0.26879 -2.38624 1.80697 -2.51748 1.64826 -0.44172 -0.82167 -2.94122 1.32035 1.37641 -0.74314 -2.76476 0.22092 -1.95983 2.28600 3.00296 0.82220 -1.21515 -0.08798 3.03265 -2.83712 0.28351 -3.01306 0.14254 -0.29682 2.85877 -2.48925 -0.45312 1.73599 1.83630 -2.41075 -0.22165 -0.25647 1.77966 -2.31442 -1.50863 0.62745 2.74159 0.55533 2.69141 -1.47764 2.67992 -1.46718 0.64695 1.38452 -0.75097 -2.84026 -0.71636 -2.85186 1.34204 -2.90506 1.24263 -0.84666 0.21910 -2.99725 2.41018 -0.80618 -1.85719 1.20964 2.71137 -1.23766 0.71028 0.68039 3.01455 -1.32070 -1.52249 0.81168 2.75961 1.04834 -1.08030 -3.12298 -1.03332 3.12123 1.07855 -3.13205 1.02250 -1.02017 -1.02855 1.07469 -3.06088 3.01934 -1.16060 0.98701 0.98796 3.09119 -1.04438 -1.35532 0.69030 2.81942 0.92635 2.97197 -1.18210 2.95976 -1.27780 0.85131 1.20393 -2.96720 -0.89688 -0.98070 1.13136 -3.08151 -3.06820 -0.95614 1.11418 -2.03918 1.04606 0.03662 3.12186 2.11802 -1.07993 0.62198 2.72640 -1.46414 2.74718 -1.43160 0.66106 -1.41380 0.69062 2.78327 -0.09113 3.06981 3.11693 -0.00532 -3.06649 0.07149 -0.00557 3.13240 2.42349 0.32282 -1.70602 0.26212 -1.83855 2.41579 -1.84404 2.33847 0.30963 0.87415 2.97503 -1.24683 -2.20986 -0.10897 1.95234 3.08617 -0.06065 -0.11608 3.02028 -3.10717 0.02327 0.01113 3.14157 2.43041 -0.72509 -1.77392 1.35376 0.23502 -2.92048 2.00119 -2.14161 -0.05201 -1.13526 1.00512 3.09472 0.01027 -3.13747 -3.12772 0.00773 -0.00629 3.13685 -3.13652 0.00663 -0.00429 3.13575 -3.13974 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000017 0.001696 0.000307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.111220e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 21 22 22 23 23 24 24 25 25 26 15 23 20 21 48 8 14 17 7 18 20 7 8 12 13 9 27 11 28 10 15 29 11 16 30 31 32 14 33 34 18 22 35 36 19 37 17 21 38 39 24 20 40 41 23 25 42 43 44 26 45 26 46 47 1.4822 1.4748 1.2687 1.4203 0.989 1.5117 1.4958 1.4938 1.5041 1.426 1.3944 1.5711 1.5697 1.5629 1.5225 1.5494 1.1064 1.5423 1.1092 1.5564 1.553 1.1125 1.5517 1.5354 1.1121 1.1049 1.1062 1.5418 1.1038 1.1054 1.4206 1.4056 1.1055 1.115 1.5596 1.1123 1.5233 1.3597 1.1023 1.1072 1.4108 1.5343 1.1081 1.1006 1.5169 1.4186 1.0963 1.1117 1.1067 1.4164 1.0914 1.4155 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 15 21 8 8 14 7 7 18 7 7 7 8 8 12 5 5 5 6 6 9 4 4 4 6 6 11 7 7 7 10 10 15 9 9 9 11 11 16 8 8 8 10 10 31 6 6 6 14 14 33 6 6 18 4 4 4 12 12 35 1 1 1 9 9 19 10 10 17 4 4 4 16 16 38 5 5 13 15 15 15 20 20 40 2 2 5 3 3 16 13 13 25 1 1 1 21 21 43 18 18 26 22 22 26 24 24 25 1 3 4 4 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 23 48 14 17 17 18 20 20 8 12 13 12 13 13 6 9 27 9 27 27 6 11 28 11 28 28 10 15 29 15 29 29 11 16 30 16 30 30 10 31 32 31 32 32 14 33 34 33 34 34 18 22 22 12 35 36 35 36 36 9 19 37 19 37 37 17 21 21 16 38 39 38 39 39 13 24 24 20 40 41 40 41 41 5 19 19 16 23 23 25 42 42 21 43 44 43 44 44 26 45 45 26 46 46 25 47 47 114.2016 110.7174 108.9098 114.48 113.6201 109.991 119.4295 126.7282 113.6229 110.7059 102.871 100.4455 117.3944 112.0769 104.7883 105.348 109.6414 117.8076 110.2482 108.6461 105.5456 111.1482 109.2362 114.1946 107.4817 109.0617 113.4315 107.6027 106.3038 118.9653 104.8167 104.6038 105.7695 115.9965 107.3605 108.6579 109.1506 109.6965 109.0896 109.6233 109.4487 111.1863 110.4943 106.9667 103.2904 112.3518 109.0118 113.2353 110.8665 108.0125 110.5696 129.499 119.7983 104.6154 111.1128 111.1107 112.2374 110.2426 107.5662 114.7988 103.6127 107.9394 111.1991 108.4709 110.7238 115.6408 121.1528 123.122 111.0812 108.5235 109.0309 110.3109 111.0765 106.6833 109.5207 128.4884 121.9802 116.3478 105.9641 111.7545 108.2676 107.0865 107.0157 123.2128 122.6272 114.1548 119.6544 117.6984 122.6467 119.1828 120.645 120.1719 111.9651 109.6626 105.3405 110.6085 111.3371 107.7174 117.4704 120.367 122.1594 120.2475 119.8928 119.8588 121.3164 119.0571 119.6265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 23 23 23 15 15 15 48 48 14 14 14 17 17 17 8 8 8 17 17 17 8 8 8 14 14 14 18 18 18 20 20 20 7 7 20 20 7 7 18 18 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 12 12 5 5 5 6 6 6 27 27 27 4 4 4 6 6 6 28 28 28 7 7 7 15 15 15 29 29 29 7 7 7 10 10 10 29 29 29 9 9 9 16 16 16 30 30 30 9 9 11 11 30 30 6 6 6 33 33 33 34 34 34 6 6 22 22 6 6 18 18 1 1 1 9 9 9 37 37 37 10 10 10 21 21 21 10 10 17 17 5 5 13 13 15 15 40 40 41 41 3 3 3 16 16 16 13 13 42 42 18 18 45 45 22 22 46 1 1 1 1 1 1 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 15 15 15 23 23 23 21 21 8 8 8 8 8 8 14 14 14 14 14 14 17 17 17 17 17 17 7 7 7 7 7 7 18 18 18 18 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 22 22 22 22 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 21 21 21 21 24 24 24 24 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 9 19 37 21 43 44 16 23 6 11 28 6 11 28 12 35 36 12 35 36 16 38 39 16 38 39 6 9 27 6 9 27 13 24 13 24 2 19 2 19 5 9 27 5 9 27 5 9 27 4 11 28 4 11 28 4 11 28 14 33 34 14 33 34 14 33 34 18 22 18 22 18 22 10 15 29 10 15 29 10 15 29 10 31 32 10 31 32 10 31 32 11 16 30 11 16 30 11 16 30 1 19 37 1 19 37 1 19 37 8 31 32 8 31 32 8 31 32 17 21 17 21 17 21 4 35 36 4 35 36 4 35 36 5 24 5 24 25 42 25 42 20 40 41 20 40 41 20 40 41 4 38 39 4 38 39 3 23 3 23 26 45 26 45 2 5 2 5 2 5 1 43 44 1 43 44 26 46 26 46 25 47 25 47 24 47 24 -64.862 173.6887 56.2309 87.8659 -35.3052 -150.9714 160.132 -19.6038 -10.8176 -135.1318 104.4797 117.5959 -6.7183 -127.1068 -15.3666 -136.6943 103.5783 -144.2599 94.4124 -25.3151 -47.1162 -168.5489 75.6123 78.8817 -42.551 -158.3898 12.6666 -112.2783 130.9789 172.037 47.092 -69.6507 -5.0558 173.7606 -162.5443 16.2721 -172.6434 8.1687 -17.0435 163.7685 -142.6536 -25.9919 99.4465 105.2068 -138.1315 -12.6931 -14.696 101.9657 -132.5959 -86.4068 35.9733 157.0965 31.8253 154.2053 -84.6714 153.5605 -84.0595 37.0638 79.3207 -43.0519 -162.7424 -41.0298 -163.4025 76.9071 -166.4563 71.1711 -48.5194 12.547 -171.7333 138.0943 -46.186 -106.4037 69.316 155.3639 -70.9081 40.7089 39.0043 172.7322 -75.6507 -87.2176 46.5104 158.1275 60.0514 -61.9138 -178.9437 -59.2129 178.8219 61.792 -179.457 58.5778 -58.4521 -58.9333 61.5684 -175.3845 172.9979 -66.5005 56.5467 56.6058 177.1074 -59.8455 -77.6412 39.571 161.5574 53.0852 170.2975 -67.7161 169.5897 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:25,26,22,24,12,14,11,19,17,23,10,16,13,18,21,15,8,20,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,15.3,18.3,25.1/rA:48OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s3s16;s13;s1s21;s18;s22;s24s25;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s22;s23;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611294 0.000000 3.446247 7.623684 0.000000 5.088108 6.967743 4.032090 0.000000 3.733955 2.296400 5.966046 4.725970 0.000000 4.436518 4.715033 5.124920 2.472067 2.449915 0.000000 3.020864 3.646619 4.599994 3.370806 1.511963 1.570062 0.000000 4.924482 5.947504 4.876416 1.506545 3.786535 1.563154 2.641516 0.000000 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1.474784 6.135109 2.514166 4.834957 5.046005 5.121611 4.004758 5.066536 3.111807 2.973524 4.496970 5.685454 6.308147 5.019847 2.482778 2.524813 3.944019 6.264630 3.765910 4.991325 1.516858 7.598630 0.000000 6.448886 3.000005 8.690887 6.201486 2.554983 3.764432 3.776609 5.004826 4.591874 5.752893 5.409012 4.657085 2.476133 6.017964 5.300561 6.784626 7.198718 1.410770 4.650208 3.153638 7.544261 2.866377 7.514084 0.000000 7.886841 5.393973 9.321845 5.911096 4.214153 3.900555 4.786940 4.664811 5.650099 6.284287 5.345646 4.585727 2.435687 5.955831 6.821286 7.226957 7.163170 2.803262 6.596815 5.262352 8.288207 1.418595 8.661104 2.468642 0.000000 7.662649 4.384860 9.597917 6.620167 3.786990 4.321636 4.767882 5.355970 5.593105 6.528855 5.867370 5.111828 2.817040 6.537013 6.510235 7.569321 7.763237 2.416616 6.008835 4.541962 8.483839 2.457481 8.616959 1.416414 1.415532 0.000000 2.757380 4.087813 4.356830 3.366707 2.145933 2.212645 1.106387 3.210572 2.172794 3.058403 3.691780 2.556792 3.259541 2.820001 2.604702 3.146305 3.789638 3.209237 2.774061 2.870500 3.453631 4.617058 3.658847 4.538034 5.622801 5.582073 0.000000 6.060894 6.623110 6.008395 2.149477 4.421733 2.177190 3.522839 1.109194 3.955726 3.484478 2.174048 2.821197 2.727947 3.069010 5.475355 3.908289 3.300546 4.043745 6.178525 5.691264 5.211307 2.871638 6.155005 5.126100 4.236560 5.176291 4.172479 0.000000 3.441931 3.668526 5.574291 4.355313 2.450076 3.011386 2.146238 3.321777 1.112535 2.132067 2.595770 4.452176 3.311760 4.819442 2.126202 3.513695 4.512315 3.088206 2.848911 2.744014 4.192541 4.442636 4.004734 4.106928 5.193161 5.048083 3.037299 4.077701 0.000000 3.429225 5.928501 4.169810 3.952084 4.544273 4.087651 3.525348 3.484704 2.166141 1.112134 2.185574 5.237712 4.977675 4.871274 2.890332 2.178411 3.328821 5.237141 4.355958 4.875610 2.851800 5.972345 2.984790 6.400580 7.007358 7.185439 4.001467 4.329283 2.420195 0.000000 5.351253 7.061636 5.044363 2.781146 5.153636 3.556598 4.029908 2.178121 3.461206 2.206291 1.104911 4.543426 4.378157 4.175112 4.822880 2.804711 2.668776 5.263653 6.029347 6.034579 4.103481 4.885686 4.963000 6.411270 6.087272 6.744981 4.662413 2.494616 3.569758 2.505933 0.000000 5.061560 5.590306 5.881570 3.471094 3.889016 2.872083 3.183801 2.176840 2.637996 2.198477 1.106211 4.287468 3.196403 4.496785 4.099649 3.479246 3.797258 3.838414 5.019570 4.722270 4.676174 3.778937 5.126695 4.842489 4.773886 5.221413 4.125605 2.491763 2.270828 2.554425 1.777044 0.000000 5.130001 5.328462 5.767825 3.373285 3.253145 2.230034 2.729779 3.403767 4.210373 4.756949 4.663970 1.103775 2.937746 2.222250 4.993730 4.661708 4.492848 3.408073 4.908146 4.412123 5.242066 3.817470 5.870030 4.534875 4.846292 5.133870 2.430863 3.874109 4.810292 5.848250 5.501947 5.085873 0.000000 6.248163 6.385458 6.337902 2.836471 4.155649 2.188677 3.511273 2.760015 4.780406 4.918778 4.274721 1.105446 2.712129 2.193970 5.951502 4.900262 4.283551 3.808777 6.138330 5.509018 5.824811 3.007521 6.721891 4.846833 4.230702 4.996014 3.633880 2.728827 5.200005 6.002448 4.895223 4.673188 1.787439 0.000000 5.790852 7.632593 4.649642 2.156632 5.371407 3.404253 4.192618 3.307335 5.119051 4.801873 4.589772 2.211251 4.650156 1.105525 6.051657 4.021179 3.060569 5.597016 6.583289 6.517691 4.654393 5.253926 5.865675 6.862247 6.580281 7.267358 3.820354 3.690208 5.918500 5.846895 4.935010 5.441838 2.743571 2.454691 0.000000 4.028458 6.393112 3.423261 2.163829 4.273560 2.881118 2.972866 3.086227 3.764582 3.665448 3.996725 2.193198 4.323737 1.114989 4.427775 2.838562 2.571217 4.915940 4.991183 5.194753 3.206564 5.342146 4.216773 6.282017 6.620137 7.007526 2.334459 3.927764 4.729241 4.692800 4.569507 4.856725 2.455975 3.094148 1.791488 0.000000 2.109477 4.142542 5.033079 5.644810 3.774859 4.812428 3.447653 5.110748 2.177989 2.991449 4.279321 5.922076 5.410310 5.924754 1.112338 3.820378 5.270358 4.928935 2.213051 3.268763 3.706345 6.677977 2.692373 5.872227 7.402227 7.050019 3.689573 6.069881 2.356617 2.773416 5.033918 4.300646 6.049552 6.885640 6.987647 5.396449 0.000000 4.789961 8.106682 2.442442 2.119628 5.999529 4.274347 4.502417 3.450611 4.527103 3.523302 3.787258 4.058139 5.762363 2.613472 5.293566 2.168190 1.102293 6.583145 6.405221 6.853143 2.653525 6.587309 4.159233 7.980753 7.980296 8.578190 4.208151 4.172848 5.427136 4.219834 3.742563 4.887753 4.735725 4.653846 2.851992 2.484553 5.920378 0.000000 5.295962 8.177090 3.534070 2.129826 6.085403 4.224486 4.645952 2.903339 4.338168 2.959802 2.758624 4.507925 5.519068 3.415335 5.397268 2.181593 1.107232 6.461316 6.674401 6.982145 3.215456 6.161001 4.577714 7.787724 7.530575 8.234784 4.768318 3.424769 4.958257 3.441123 2.280898 3.818684 5.419185 4.940833 3.846437 3.647242 5.801310 1.772505 0.000000 2.279755 3.046875 5.457215 5.840162 2.857327 4.517579 3.001843 5.544974 3.151904 4.475686 5.540121 5.039266 5.048994 5.349557 2.147315 4.786567 5.915529 4.262091 1.108076 2.155862 4.509664 6.433240 3.753493 5.148511 7.059121 6.509629 2.586915 6.510209 3.697091 4.948303 6.528869 5.702942 4.611454 6.065588 6.282869 4.637756 2.975683 6.271821 6.832505 0.000000 2.980559 2.553939 6.473215 6.840102 3.351682 5.353108 3.830431 6.252129 3.428079 4.812066 5.874909 6.251364 5.593956 6.650601 2.217277 5.525719 6.828253 4.603289 1.100627 2.134899 5.324354 6.897847 4.277878 5.209460 7.321850 6.589425 3.871210 7.155625 3.505881 4.950541 6.838751 5.766221 5.974398 7.211199 7.674884 6.056328 2.382570 7.363767 7.577470 1.775667 0.000000 7.447302 6.390516 8.060078 4.210772 4.503917 2.942883 4.352091 3.140736 5.204058 5.341701 4.138474 3.395107 2.179106 4.470196 6.624196 6.000028 5.557537 3.444644 6.821637 5.823105 7.199976 1.096320 7.919245 3.962639 2.185781 3.450792 5.097964 2.396871 5.027647 6.175051 4.662487 3.900799 4.076827 2.802927 4.951362 5.361959 7.276093 6.329997 5.808577 7.175645 7.735393 0.000000 2.124634 6.269366 3.266895 5.272551 5.345686 5.494911 4.400763 5.294014 3.172986 2.891248 4.411872 6.293665 6.558288 5.705633 2.578351 2.845266 4.326027 6.491907 4.010992 5.206242 2.173405 7.794662 1.111661 7.671772 8.803200 8.742661 4.311182 6.327714 3.825194 2.491805 4.783438 4.904615 6.579133 7.282148 6.604830 5.039457 2.329345 4.718542 4.742431 4.272503 4.358650 8.123553 0.000000 2.064818 6.846663 2.590335 5.688249 5.926598 6.091073 4.946382 6.075050 4.168523 4.064447 5.571882 6.498641 7.304403 5.739149 3.336440 3.430716 4.714029 7.209118 4.397961 5.753583 2.178849 8.616959 1.106740 8.440189 9.676391 9.591391 4.442860 7.167761 5.058226 4.027995 5.982706 6.229914 6.585348 7.553806 6.478444 4.822932 3.479471 4.711753 5.347904 4.199478 4.771290 8.938792 1.791505 0.000000 6.559712 2.379469 9.145405 7.036806 2.855469 4.593322 4.283773 5.884346 4.978621 6.299549 6.162702 5.466529 3.461083 6.784552 5.391156 7.353921 7.930088 2.176778 4.483709 2.957147 7.972013 3.957662 7.743932 1.091447 3.467099 2.200732 4.944828 6.112440 4.465123 6.860617 7.197888 5.579642 5.200348 5.764173 7.657952 6.908198 5.891410 8.687065 8.565164 4.994319 4.844326 5.053944 7.882061 8.604532 0.000000 8.940724 6.423608 10.217966 6.612517 5.308424 4.816210 5.824566 5.398506 6.654687 7.170676 6.094336 5.384589 3.429327 6.716829 7.875338 8.096780 7.906709 3.898592 7.686581 6.346924 9.217467 2.181995 9.660965 3.455421 1.095372 2.178871 6.653059 4.788109 6.170219 7.868187 6.713459 5.501008 5.697071 4.855216 7.236789 7.475128 8.426021 8.720395 8.182866 8.153585 8.397980 2.515523 9.779869 10.689283 4.368907 0.000000 8.591169 4.881582 10.662308 7.710927 4.706611 5.415980 5.798613 6.434765 6.570757 7.548787 6.892219 6.167003 3.912829 7.614276 7.397120 8.633966 8.853330 3.411634 6.782667 5.273878 9.528927 3.447100 9.592956 2.171346 2.176737 1.095823 6.594026 6.211077 5.955089 8.148835 7.746733 6.179306 6.127784 6.005944 8.319751 8.077156 7.875712 9.673828 9.306810 7.302564 7.248305 4.351567 9.685331 10.555083 2.529821 2.502592 0.000000 3.440180 8.044418 0.988970 4.905488 6.599216 6.035267 5.328090 5.814263 4.989652 4.509841 5.706515 5.974378 7.477732 4.812246 4.713202 3.205525 3.830739 7.722058 5.738987 6.831569 1.997303 8.674015 2.538821 9.081461 9.908898 10.079552 4.633782 6.831193 6.044122 4.808266 5.940232 6.635202 6.136602 6.925614 5.229590 3.886256 5.180382 3.333170 4.518122 5.333173 6.397442 8.771954 3.415712 2.214673 9.442724 10.846390 11.123038 0.000000 0.3680321 0.1993000 0.1472533 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= 298 298 298 298 298 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 18166 LenP2D= 58421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1146.67320616391 -1146.65439668104 0.018809482869 -1146.93916750009 -0.284770819048 -1146.99979216360 -0.060624663519 -1147.07307487243 -0.073282708826 -1147.07631387118 -0.003238998750 -1147.07702171069 -0.000707839506 -1147.07720843545 -0.000186724761 -1147.07721945396 -0.000011018509 -1147.07711460385 0.000104850108 -1147.07712332671 -0.000008722858 -1147.07712079215 0.000002534559 -1147.07712399121 -0.000003199063 -1147.07712403137 -0.000000040156 -1147.07712403511 -0.000000003744 -1147.07712403541 -0.000000000295 -1147.07712403545 -0.000000000047 -1147.07712403550 -0.000000000047 -1147.07712404 18 1.142347853639e+03 -7.761426100852e+03 2.928251020971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. -1.46293563e+00 1.48113081e-01 2.96331162e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000992850 -0.008838339 -0.010036161 0.060468828 -0.045330766 0.003936535 -0.019676724 0.008259698 -0.016543999 -0.003857647 -0.013570380 -0.007224977 -0.005576461 0.005090873 0.008423596 -0.000090020 -0.004270421 -0.004596519 -0.000063411 -0.007150152 -0.003793355 0.003203435 0.015374627 0.002032512 0.004746457 -0.003259360 0.008363073 0.002332852 -0.003895860 0.011565919 -0.004048386 0.005258257 0.006882364 0.007677475 0.004725756 -0.008382672 -0.005842442 -0.019178315 0.000899557 -0.004518763 0.016563876 -0.002331008 0.004118998 -0.003079989 -0.004518320 0.005178469 0.005412571 0.002717132 -0.010655705 0.014235309 0.004802085 -0.016906058 0.000844759 -0.004645171 -0.000795140 -0.014754588 -0.000616461 -0.042903399 0.044372968 -0.007932421 -0.005801373 -0.002836492 0.002898177 0.002472872 0.008424650 0.001871536 -0.005285967 -0.000831972 -0.002644190 0.008303767 -0.012892412 -0.001899743 0.005402568 0.011534492 0.002065534 0.008780724 -0.005665964 0.001338411 0.004051515 0.001161212 0.008658159 -0.000333317 -0.008512499 -0.000719946 -0.004439548 0.000672881 -0.007964745 0.004210419 -0.000170938 -0.000868085 0.000445730 0.001405247 -0.002380011 0.000583308 -0.001724169 -0.001291470 0.000089257 -0.002167476 0.000348111 -0.000036700 0.000320434 0.002571400 0.000940386 -0.003738690 -0.004342561 -0.002191836 -0.000183985 0.004278243 0.002250912 0.001273747 0.002427441 0.006767590 -0.001538846 0.005923162 -0.000950798 -0.002856571 -0.002291789 0.001548693 0.005457864 0.007714209 0.004507387 0.004717915 -0.001839566 -0.001211622 0.005200518 0.000569064 -0.001586526 -0.000889965 0.003666974 -0.005476106 0.005080601 0.003780291 -0.000475733 0.000839185 -0.000282554 0.004104897 0.003411620 0.000823001 0.003827966 -0.000737313 0.000490086 -0.002297971 -0.001563599 -0.001900854 0.060468828 0.010163677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.09860537695 -1147.09862695232 -0.000021575379 -1147.09862635171 0.000000600617 -1147.09862716907 -0.000000817365 -1147.09862723343 -0.000000064354 -1147.09862724260 -0.000000009175 -1147.09862724419 -0.000000001585 -1147.09862724429 -0.000000000107 -1147.09862724434 -0.000000000048 -1147.09862724 9 1.141500710101e+03 -7.717340295686e+03 2.906564282187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795097 -18.778667 -18.733328 -14.042474 -13.986150 -10.000641 -9.970584 -9.968035 -9.960622 -9.950072 -9.945360 -9.933990 -9.929406 -9.925385 -9.921325 -9.919913 -9.918166 -9.913245 -9.910764 -9.907515 -9.905652 -9.904836 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0.985075 0.991183 0.998814 1.015811 1.017620 1.021745 1.046874 1.050444 1.069844 1.081588 1.092972 1.101632 1.105949 1.117228 1.118937 1.145288 1.157138 1.164258 1.177515 1.185834 1.198996 1.220761 1.222689 1.234690 1.245573 1.250691 1.269191 1.293058 1.322071 1.355996 1.382450 1.408585 1.427740 1.449229 1.469673 1.486634 1.518564 1.605817 1.646093 1.695007 1.713453 1.720703 1.812985 22.330831 22.391349 22.457692 22.528334 22.540339 22.568437 22.574543 22.592852 22.597815 22.639269 22.644258 22.668939 22.677063 22.687528 22.693348 22.696036 22.708427 22.726022 22.764641 22.772873 22.805493 31.552522 31.588071 41.507960 41.550029 41.573921 29.117308 29.117291 29.117314 22.043955 22.048346 15.956979 15.959516 15.957461 15.955785 15.956459 15.953576 15.958246 15.956230 15.957678 15.955646 15.957044 15.957895 15.952021 15.954467 15.954516 15.955954 15.954186 15.955915 15.956068 15.955678 15.954238 2.543684 2.342490 2.488365 1.998406 1.629133 1.506440 1.566273 1.550950 1.535529 1.574321 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1.729134 1.725437 1.899623 1.842666 1.796626 1.772313 1.719345 1.817193 1.583634 1.721418 1.829829 1.608565 2.058993 1.946230 1.916556 2.086276 2.285839 1.899148 1.735302 1.842087 1.954977 1.905713 2.102556 2.234271 1.963179 2.122582 2.099553 2.065058 2.007299 2.037130 2.255033 2.183442 2.290127 1.974831 1.978663 2.045029 2.259896 2.233444 2.120446 2.131889 2.514872 2.339445 2.056692 2.290502 2.084179 2.054221 2.116324 2.303442 2.199868 2.037155 2.128570 1.947004 2.342373 2.158644 2.178358 2.905679 2.225737 2.012987 2.156393 1.970812 2.209275 2.446110 2.506725 2.256428 2.069913 2.244075 2.479139 2.433222 2.444497 2.452003 2.405667 2.594570 2.690093 2.469755 2.525769 2.734202 2.707647 2.582337 2.706013 2.687215 2.730649 2.772675 2.826856 2.972369 2.688126 2.746579 2.903660 2.771659 2.830229 2.852377 2.799746 2.935104 2.834283 2.823654 2.932087 2.967233 2.896885 2.909895 2.996507 2.946709 2.778303 2.974890 2.918486 2.861255 2.892032 2.863434 2.770925 3.021958 2.779166 2.843351 2.856484 2.845551 3.035807 2.856950 3.021047 2.884384 3.064234 2.912457 3.026705 3.237237 3.363576 3.102373 3.107492 3.262088 3.175466 3.241715 3.938722 4.493077 4.768930 4.948981 5.230723 57.410890 57.409437 57.407808 57.403384 57.406461 57.402923 57.405310 57.401932 57.401442 57.408178 57.400746 57.401597 57.397813 57.395738 57.382948 57.402533 57.403765 57.388464 57.398818 57.403043 57.387983 80.072076 80.071148 105.846124 105.843287 105.843692 1.141500710101D+03 PT12918.700S 2017-10-31T02:19:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255519 -0.207345 -0.441262 -0.017933 -0.236549 0.289123 -0.302397 -0.287102 -0.136901 -0.221847 -0.529641 -0.578466 0.237815 -0.392778 -0.114027 0.359823 -0.662850 0.206610 -0.570514 0.109398 0.036510 -0.437616 -0.443907 -0.352010 -0.258459 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13243 0.85929 0.94782 0.91697 0.96277 1.28758 1.14864 0.17966 0.45474 0.37183 1.13251 0.85919 0.97208 0.86293 1.15071 1.20173 1.02542 0.30388 0.35719 0.38536 1.13231 0.85946 0.94705 0.90136 1.12752 1.16711 1.15579 0.37407 0.39255 0.38568 1.15942 0.83079 0.83000 0.76035 0.88720 1.23001 0.88230 0.03342 0.37422 0.05066 1.15922 0.83090 0.82202 0.75119 0.95253 0.97398 1.15157 0.12233 0.04798 0.41159 1.17433 0.81370 0.71640 0.61276 0.86683 0.85727 0.86785 -0.04306 -0.04389 -0.05327 1.17436 0.81381 0.72209 0.70292 0.81670 0.84095 0.92963 0.05813 0.01981 0.18596 1.17440 0.81395 0.72568 0.62338 0.83480 0.88741 0.85239 0.08919 0.20070 0.03427 1.17432 0.81392 0.71986 0.60752 0.88392 0.86447 0.87629 0.11933 0.01062 0.04815 1.17430 0.81401 0.71528 0.65936 0.86516 0.86884 0.89306 0.06383 0.05283 0.11338 1.17426 0.81410 0.71969 0.68337 0.90063 0.88542 0.88602 0.18335 0.13713 0.14875 1.17430 0.81405 0.72424 0.67246 0.87563 0.91285 0.87240 0.11142 0.22099 0.15562 1.17433 0.81375 0.74817 0.44065 0.89702 0.91172 0.80045 -0.10162 -0.13090 0.21187 1.17434 0.81417 0.73272 0.63778 0.88798 0.92819 0.81077 0.09847 0.23391 0.08524 1.17450 0.81390 0.73956 0.60701 0.76288 0.90430 0.85569 0.02693 0.07798 0.14830 1.17433 0.81395 0.74267 0.37790 0.86250 0.89775 0.83204 0.04609 -0.12686 0.03597 1.17429 0.81411 0.72722 0.72228 0.82309 0.88036 0.94507 0.12713 0.16016 0.26520 1.17436 0.81381 0.76229 0.33790 0.88508 0.88995 0.80973 -0.07646 -0.00460 0.19086 1.17423 0.81408 0.72288 0.68295 0.85817 0.92169 0.91526 0.08769 0.19387 0.19879 1.17452 0.81405 0.78630 0.27765 0.90699 0.83875 0.74074 0.05393 0.12960 0.16822 1.17444 0.81390 0.76037 0.38658 0.81587 0.89704 0.81246 0.08666 0.06595 0.16824 1.17435 0.81401 0.74865 0.56086 0.91156 0.93476 0.77675 0.05962 0.21105 0.24253 1.17437 0.81407 0.73896 0.67877 0.80320 0.87483 0.92742 0.09203 0.11312 0.19762 1.17434 0.81403 0.75038 0.55702 0.89054 0.96255 0.77383 0.04061 0.15751 0.22997 1.17440 0.81414 0.75218 0.53199 0.91383 0.91902 0.77422 0.07295 0.05412 0.25036 1.17442 0.81412 0.75421 0.54902 0.93171 0.90802 0.76069 0.12915 -0.03878 0.24000 0.51553 0.20928 0.52074 0.24314 0.51306 0.24197 0.51346 0.26372 0.51456 0.25889 0.51297 0.25295 0.51345 0.24119 0.51414 0.25439 0.51572 0.25474 0.51410 0.28651 0.51737 0.25128 0.51184 0.21202 0.51495 0.25555 0.50109 0.23811 0.50924 0.23562 0.51601 0.24435 0.51095 0.27983 0.51389 0.27172 0.50707 0.19061 0.51595 0.25897 0.51552 0.25695 0.48529 0.16016 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261726 -0.251016 -0.442889 -0.038358 -0.223323 0.231091 -0.264363 -0.236176 -0.118394 -0.220048 -0.532725 -0.533953 0.234567 -0.403582 -0.111074 0.343655 -0.638914 0.217074 -0.569604 0.109251 0.018489 -0.434147 -0.414382 -0.350778 -0.257199 -0.222573 0.275192 0.236122 0.244964 0.222821 0.226548 0.234075 0.245355 0.231469 0.229538 0.199389 0.231341 0.276134 0.229501 0.260800 0.255137 0.239633 0.209219 0.214384 0.302323 0.225075 0.227528 0.354551 0.00000 -1.35041159e+00 4.43210052e-01 4.06308567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4324 1.1265 1.0327 3.7573 -146.9344 -163.8347 -146.3245 20.8052 2.3304 -1.6687 5.4301 -11.4702 6.0400 20.8052 2.3304 -1.6687 -1.1912 32.1603 -12.6070 -20.0700 -16.6355 -9.0288 -22.5904 -2.5191 9.9565 1.5499 -5502.1184 -3324.1009 -823.5454 312.5891 197.6900 204.8123 8.0283 -13.3991 18.2643 -1572.5583 -1144.7029 -627.1204 43.4952 -12.1591 -1.2929 0 -1147.0986272 8.26E-9 4.686E-5 4.037158,-8.5277852,4.4906272,15.46819,1.7325748,-1.2406459 C01[X(C21H22N2O3)] -1.3504116 0.4432101 0.4063086 @ -0.000044796 -0.000009504 -0.000016361 0.000145111 -0.000129071 0.000039816 0.000013100 0.000028161 -0.000052351 0.000000394 0.000129865 -0.000019224 -0.000017312 -0.000087510 0.000069792 -0.000130425 -0.000023381 -0.000048314 0.000091307 0.000008502 -0.000012920 0.000110314 -0.000049712 0.000080519 -0.000053498 0.000003884 0.000029550 0.000018507 0.000001605 -0.000006827 0.000012807 0.000012587 0.000011250 0.000067241 0.000023975 -0.000018375 0.000062182 -0.000030727 0.000032177 -0.000060700 -0.000021830 -0.000100898 0.000029543 0.000037624 0.000050424 -0.000001271 0.000010092 -0.000012720 -0.000145819 -0.000102453 0.000041084 -0.000021068 0.000068653 -0.000027723 -0.000009665 -0.000077923 -0.000026489 -0.000159841 0.000243477 -0.000049171 0.000008198 -0.000012772 0.000035350 0.000019454 0.000017229 0.000011561 0.000063572 -0.000020864 -0.000015742 0.000039435 0.000013242 0.000011418 -0.000034277 0.000036817 -0.000011830 -0.000021933 -0.000023431 -0.000005348 -0.000009236 -0.000013475 0.000006204 -0.000012545 -0.000006609 -0.000022324 0.000005660 -0.000001717 0.000007389 0.000015485 0.000003446 0.000004550 -0.000000869 -0.000000895 -0.000019224 -0.000001218 -0.000002794 0.000002165 -0.000017383 -0.000014306 0.000002817 -0.000021522 -0.000010407 -0.000012167 0.000011297 -0.000011397 0.000004744 0.000013434 -0.000001184 0.000003259 0.000006832 -0.000001835 0.000004418 0.000013420 -0.000001400 -0.000022565 0.000021744 0.000001250 -0.000020116 0.000001064 0.000012766 0.000016661 0.000018443 0.000013324 0.000026822 -0.000005978 0.000003870 -0.000014642 0.000001985 0.000003277 0.000008678 -0.000002632 -0.000014160 0.000014574 -0.000001369 0.000007426 0.000003234 -0.000001344 0.000005215 -0.000009521 0.000000057 0.000013348 0.000000831 -0.000015887 -0.000030281 0.000025565 328.2362999999998 AuxInfo=1/0/N:25,26,22,24,12,14,11,19,17,23,10,16,13,18,21,15,8,20,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,15.3,18.3,25.1/rA:48OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s3s16;s13;s1s21;s18;s22;s24s25;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s22;s23;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000196866 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:25,26,22,24,12,14,11,19,17,23,10,16,13,18,21,15,8,20,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,15.3,18.3,25.1/rA:48OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s3s16;s13;s1s21;s18;s22;s24s25;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s22;s23;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31224.inp" -scrdir="/scratch/" chk=000196866-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 000196866 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000059 0.007509 0.001882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2522.1766782173 304 712 304 93 93 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:25,26,22,24,12,14,11,19,17,23,10,16,13,18,21,15,8,20,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,15.3,18.3,25.1/rA:48OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s3s16;s13;s1s21;s18;s22;s24s25;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s22;s23;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812703 0.000000 3.512250 7.931146 0.000000 4.963368 6.934302 4.084788 0.000000 3.934759 2.343468 6.294412 4.643022 0.000000 4.574079 4.763994 5.443461 2.453725 2.436616 0.000000 3.182412 3.687851 4.915342 3.273084 1.504072 1.571146 0.000000 4.967088 6.009927 5.028940 1.511657 3.766372 1.569656 2.628454 0.000000 2.557273 3.985137 4.544096 3.688682 2.428302 2.672184 1.549437 2.991139 0.000000 3.168482 5.523413 3.827476 2.967935 3.807255 3.050193 2.596350 2.520278 1.556396 0.000000 4.609038 5.982950 4.899620 2.519163 4.049224 2.612845 2.964791 1.542326 2.478445 1.551669 0.000000 5.163977 5.692280 5.443061 2.403903 3.414061 1.562899 2.578289 2.407490 3.886204 4.131001 3.796195 0.000000 5.582764 4.316593 6.916156 3.825026 2.324967 1.522472 2.419111 2.642132 3.443530 4.100803 3.440342 2.559147 0.000000 4.857978 6.644871 4.205883 1.495840 4.368130 2.434724 3.115970 2.447091 4.018616 3.794003 3.670717 1.541846 3.815292 0.000000 1.482211 3.718871 4.561854 4.914314 2.955198 3.972073 2.503574 4.467003 1.552982 2.678653 3.944288 4.946161 4.679973 4.994132 0.000000 3.116042 6.483397 2.403527 2.487731 4.628887 3.528554 3.186628 2.893167 2.621997 1.535438 2.507917 4.058417 4.903591 3.181581 3.338351 0.000000 4.489688 7.439394 2.898743 1.493828 5.318680 3.542498 3.830842 2.527464 3.721849 2.588839 2.693255 3.685309 4.972648 2.501934 4.701121 1.523264 0.000000 5.278529 2.961272 7.303145 4.864855 1.426028 2.419872 2.400483 3.741481 3.363750 4.480461 4.215765 3.429498 1.420591 4.688571 4.228125 5.412414 5.820227 0.000000 2.391153 2.462256 5.728175 5.796911 2.459527 4.313417 2.769442 5.254991 2.568259 4.014107 5.027683 5.161371 4.681865 5.558626 1.559646 4.662464 5.873185 3.821580 0.000000 3.694958 1.268690 6.682826 5.774263 1.394378 3.761123 2.503497 4.959493 2.827193 4.378528 4.948767 4.700060 3.657121 5.500529 2.628815 5.244062 6.210196 2.521127 1.534302 0.000000 2.479786 6.739918 1.420327 3.604439 5.157688 4.512794 3.813531 4.159855 3.195702 2.523139 3.796997 4.871318 5.893918 3.912700 3.269006 1.359656 2.536220 6.184197 4.575212 5.500005 0.000000 6.956949 5.372006 8.040644 4.502965 3.648180 2.648754 3.803136 3.298075 4.712907 5.154508 4.155493 3.344829 1.405584 4.615826 6.024305 5.962287 5.784807 2.445061 6.036744 4.909093 7.071658 0.000000 1.474783 6.135109 2.514165 4.834956 5.046004 5.121611 4.004758 5.066535 3.111807 2.973524 4.496970 5.685454 6.308147 5.019847 2.482778 2.524813 3.944019 6.264630 3.765910 4.991324 1.516858 7.598629 0.000000 6.448886 3.000006 8.690887 6.201486 2.554984 3.764432 3.776608 5.004826 4.591874 5.752893 5.409012 4.657085 2.476132 6.017964 5.300562 6.784626 7.198717 1.410770 4.650208 3.153639 7.544261 2.866376 7.514083 0.000000 7.886841 5.393973 9.321845 5.911096 4.214153 3.900554 4.786939 4.664811 5.650099 6.284287 5.345646 4.585727 2.435687 5.955832 6.821287 7.226958 7.163170 2.803262 6.596815 5.262352 8.288207 1.418595 8.661103 2.468641 0.000000 7.662648 4.384860 9.597917 6.620167 3.786989 4.321635 4.767881 5.355970 5.593105 6.528855 5.867370 5.111828 2.817039 6.537014 6.510235 7.569321 7.763237 2.416616 6.008834 4.541962 8.483839 2.457480 8.616959 1.416413 1.415532 0.000000 2.757381 4.087813 4.356831 3.366707 2.145933 2.212645 1.106387 3.210572 2.172793 3.058402 3.691780 2.556793 3.259541 2.820001 2.604702 3.146305 3.789638 3.209236 2.774061 2.870500 3.453631 4.617058 3.658847 4.538034 5.622800 5.582073 0.000000 6.060895 6.623110 6.008395 2.149478 4.421733 2.177191 3.522839 1.109195 3.955726 3.484478 2.174049 2.821197 2.727947 3.069010 5.475356 3.908290 3.300546 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5.865675 6.862247 6.580281 7.267359 3.820354 3.690208 5.918500 5.846895 4.935010 5.441838 2.743571 2.454692 0.000000 4.028458 6.393113 3.423261 2.163829 4.273560 2.881118 2.972867 3.086227 3.764581 3.665447 3.996725 2.193198 4.323737 1.114989 4.427776 2.838563 2.571217 4.915940 4.991183 5.194753 3.206564 5.342146 4.216773 6.282017 6.620138 7.007526 2.334459 3.927765 4.729240 4.692800 4.569508 4.856725 2.455975 3.094148 1.791488 0.000000 2.109477 4.142542 5.033079 5.644810 3.774858 4.812428 3.447653 5.110747 2.177988 2.991449 4.279321 5.922077 5.410310 5.924753 1.112337 3.820378 5.270358 4.928935 2.213050 3.268762 3.706346 6.677976 2.692373 5.872227 7.402227 7.050018 3.689572 6.069880 2.356617 2.773416 5.033918 4.300646 6.049551 6.885639 6.987647 5.396449 0.000000 4.789961 8.106682 2.442442 2.119628 5.999529 4.274348 4.502418 3.450611 4.527103 3.523301 3.787259 4.058140 5.762363 2.613472 5.293566 2.168190 1.102294 6.583145 6.405221 6.853142 2.653525 6.587310 4.159232 7.980753 7.980296 8.578190 4.208151 4.172849 5.427135 4.219834 3.742563 4.887753 4.735725 4.653846 2.851992 2.484554 5.920378 0.000000 5.295962 8.177090 3.534070 2.129826 6.085403 4.224486 4.645952 2.903339 4.338168 2.959802 2.758623 4.507925 5.519068 3.415334 5.397269 2.181593 1.107232 6.461316 6.674400 6.982144 3.215456 6.161001 4.577714 7.787723 7.530575 8.234783 4.768318 3.424769 4.958256 3.441123 2.280898 3.818684 5.419184 4.940833 3.846437 3.647242 5.801309 1.772505 0.000000 2.279756 3.046875 5.457215 5.840162 2.857327 4.517579 3.001843 5.544974 3.151904 4.475686 5.540122 5.039266 5.048994 5.349556 2.147315 4.786567 5.915529 4.262090 1.108077 2.155862 4.509665 6.433240 3.753493 5.148511 7.059120 6.509628 2.586915 6.510209 3.697091 4.948303 6.528869 5.702942 4.611453 6.065587 6.282870 4.637756 2.975683 6.271821 6.832505 0.000000 2.980559 2.553938 6.473215 6.840102 3.351681 5.353108 3.830431 6.252128 3.428079 4.812066 5.874910 6.251364 5.593955 6.650601 2.217277 5.525720 6.828253 4.603289 1.100627 2.134898 5.324355 6.897847 4.277878 5.209460 7.321849 6.589424 3.871210 7.155625 3.505881 4.950542 6.838751 5.766221 5.974398 7.211199 7.674884 6.056328 2.382570 7.363767 7.577470 1.775667 0.000000 7.447302 6.390517 8.060078 4.210772 4.503917 2.942883 4.352091 3.140736 5.204058 5.341700 4.138473 3.395107 2.179106 4.470196 6.624197 6.000028 5.557536 3.444644 6.821637 5.823104 7.199976 1.096321 7.919244 3.962639 2.185782 3.450793 5.097963 2.396870 5.027647 6.175051 4.662487 3.900799 4.076828 2.802926 4.951362 5.361959 7.276093 6.329997 5.808576 7.175645 7.735393 0.000000 2.124634 6.269367 3.266894 5.272551 5.345686 5.494911 4.400763 5.294014 3.172986 2.891249 4.411873 6.293665 6.558288 5.705633 2.578351 2.845265 4.326027 6.491908 4.010992 5.206242 2.173405 7.794663 1.111662 7.671773 8.803200 8.742660 4.311182 6.327714 3.825194 2.491805 4.783438 4.904616 6.579133 7.282148 6.604830 5.039457 2.329345 4.718542 4.742431 4.272503 4.358650 8.123553 0.000000 2.064818 6.846663 2.590335 5.688249 5.926598 6.091074 4.946382 6.075050 4.168523 4.064447 5.571882 6.498641 7.304404 5.739149 3.336440 3.430716 4.714030 7.209118 4.397961 5.753582 2.178850 8.616959 1.106740 8.440189 9.676391 9.591390 4.442861 7.167762 5.058225 4.027995 5.982706 6.229915 6.585348 7.553807 6.478445 4.822932 3.479470 4.711753 5.347905 4.199478 4.771290 8.938792 1.791505 0.000000 6.559712 2.379470 9.145405 7.036806 2.855469 4.593322 4.283772 5.884346 4.978621 6.299549 6.162702 5.466529 3.461082 6.784552 5.391157 7.353921 7.930087 2.176778 4.483709 2.957147 7.972013 3.957661 7.743931 1.091447 3.467099 2.200731 4.944827 6.112440 4.465123 6.860617 7.197888 5.579642 5.200348 5.764172 7.657952 6.908198 5.891410 8.687065 8.565163 4.994318 4.844326 5.053944 7.882062 8.604532 0.000000 8.940725 6.423609 10.217967 6.612518 5.308424 4.816210 5.824566 5.398507 6.654688 7.170676 6.094337 5.384589 3.429327 6.716829 7.875339 8.096781 7.906709 3.898592 7.686581 6.346925 9.217468 2.181995 9.660966 3.455421 1.095373 2.178872 6.653059 4.788109 6.170220 7.868188 6.713459 5.501008 5.697072 4.855216 7.236790 7.475129 8.426021 8.720395 8.182866 8.153585 8.397981 2.515524 9.779870 10.689283 4.368907 0.000000 8.591169 4.881582 10.662308 7.710928 4.706611 5.415979 5.798612 6.434765 6.570757 7.548787 6.892219 6.167003 3.912829 7.614277 7.397120 8.633967 8.853330 3.411634 6.782667 5.273878 9.528927 3.447100 9.592955 2.171346 2.176737 1.095824 6.594025 6.211077 5.955089 8.148835 7.746733 6.179306 6.127785 6.005944 8.319751 8.077156 7.875711 9.673829 9.306810 7.302564 7.248305 4.351568 9.685331 10.555083 2.529820 2.502593 0.000000 3.440180 8.044418 0.988970 4.905488 6.599217 6.035268 5.328091 5.814263 4.989652 4.509841 5.706516 5.974378 7.477732 4.812246 4.713202 3.205525 3.830740 7.722058 5.738987 6.831568 1.997303 8.674015 2.538821 9.081461 9.908899 10.079552 4.633783 6.831194 6.044122 4.808266 5.940233 6.635202 6.136602 6.925614 5.229591 3.886256 5.180382 3.333170 4.518123 5.333174 6.397442 8.771954 3.415712 2.214673 9.442724 10.846391 11.123038 0.000000 C21H22N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:25,26,22,24,12,14,11,19,17,23,10,16,13,18,21,15,8,20,9,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3,14.3,15.3,18.3,25.1/rA:48OO1ONNCCCCCCCC3CCC3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s4s6;s7;s9;s8s10;s6;s6;s4s12;s1s9;s10;s4s16;s5s13;s15;s2s5s19;s3s16;s13;s1s21;s18;s22;s24s25;s7;s8;s9;s10;s11;s11;s12;s12;s14;s14;s15;s17;s17;s19;s19;s22;s23;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3680321 0.1993000 0.1472533 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= 102990 LenC2= 18166 LenP2D= 58421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1146.70789222102 -1146.63878844994 0.069103771078 -1146.94264503628 -0.303856586337 -1147.01424969199 -0.071604655708 -1147.09260152877 -0.078351836784 -1147.09715150863 -0.004549979855 -1147.09814333669 -0.000991828069 -1147.09837122055 -0.000227883857 -1147.09839025678 -0.000019036231 -1147.09859347711 -0.000203220331 -1147.09860164242 -0.000008165306 -1147.09859731584 0.000004326575 -1147.09860260885 -0.000005293005 -1147.09860282529 -0.000000216440 -1147.09860283190 -0.000000006607 -1147.09860283224 -0.000000000348 -1147.09860283226 -0.000000000020 -1147.09860283227 -0.000000000005 -1147.09860283 18 1.141500861107e+03 -7.717340328857e+03 2.906564186701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 820000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.68D+02 1.06D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.35D+02 1.83D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.09D-01 4.87D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.18D-04 8.28D-04. 99 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.60D-08 1.88D-05. 10 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 5.09D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 3.16D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.75D-15 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.706 11.323 247.176 -15.931 -5.701 159.119 499.218 18.249 492.638 -52.346 -29.006 293.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14226.700S 2017-10-31T03:21:39.000+01:00 -18.79510 -18.77867 -18.73333 -14.04247 -13.98615 -10.00064 -9.97058 -9.96803 -9.96062 -9.95007 -9.94536 -9.93399 -9.92941 -9.92538 -9.92132 -9.91991 -9.91817 -9.91325 -9.91076 -9.90752 -9.90565 -9.90483 -9.90443 -9.90314 -9.90130 -9.90005 -0.97008 -0.95023 -0.94421 -0.88503 -0.85130 -0.78040 -0.76255 -0.74863 -0.73610 -0.70115 -0.68205 -0.67925 -0.66853 -0.65019 -0.64355 -0.60796 -0.58839 -0.57796 -0.57218 -0.54750 -0.53245 -0.52076 -0.51389 -0.49830 -0.47787 -0.47237 -0.46209 -0.44961 -0.44787 -0.44061 -0.44010 -0.42363 -0.41463 -0.40934 -0.40118 -0.39993 -0.39802 -0.38944 -0.38094 -0.37214 -0.36125 -0.35737 -0.35210 -0.34981 -0.34635 -0.34387 -0.33803 -0.33073 -0.32859 -0.32290 -0.32041 -0.31606 -0.31220 -0.30377 -0.30212 -0.29540 -0.29139 -0.28922 -0.28128 -0.27427 -0.25653 -0.22382 -0.22170 -0.20119 -0.19551 -0.18428 -0.15845 -0.04882 -0.03838 -0.03252 -0.00420 0.02311 0.04874 0.05871 0.06953 0.08011 0.08154 0.08306 0.08705 0.09214 0.09516 0.10352 0.10466 0.10878 0.11783 0.12278 0.12456 0.13015 0.13146 0.13286 0.13926 0.14342 0.14649 0.15198 0.15621 0.15653 0.16167 0.16495 0.17210 0.17274 0.18035 0.18743 0.19280 0.19481 0.19797 0.20162 0.20576 0.21060 0.21592 0.22119 0.23295 0.24039 0.24538 0.24898 0.25320 0.25352 0.26119 0.26480 0.26951 0.27504 0.28393 0.28569 0.28812 0.29568 0.29619 0.29898 0.31341 0.31559 0.31869 0.32664 0.32920 0.33942 0.34463 0.35121 0.35713 0.35825 0.36634 0.37319 0.37630 0.38196 0.38283 0.38649 0.39298 0.39576 0.40002 0.40261 0.41027 0.41620 0.41982 0.42449 0.42846 0.43491 0.44525 0.45014 0.46085 0.46197 0.46995 0.47599 0.47948 0.48346 0.49016 0.49753 0.51134 0.51357 0.52446 0.53397 0.54515 0.54934 0.55596 0.55892 0.56312 0.57254 0.58889 0.60116 0.60972 0.61488 0.62383 0.63064 0.63612 0.64271 0.66966 0.68399 0.69108 0.70177 0.71496 0.72059 0.74451 0.74952 0.76297 0.78457 0.79965 0.80710 0.81463 0.82154 0.83847 0.84536 0.85882 0.86420 0.87303 0.88235 0.89700 0.90594 0.92555 0.93177 0.94362 0.94944 0.95648 0.97554 0.97865 0.98508 0.99118 0.99880 1.01581 1.01761 1.02174 1.04688 1.05044 1.06984 1.08159 1.09297 1.10163 1.10594 1.11722 1.11894 1.14529 1.15713 1.16425 1.17751 1.18583 1.19899 1.22076 1.22267 1.23469 1.24557 1.25068 1.26918 1.29306 1.32207 1.35600 1.38246 1.40858 1.42774 1.44923 1.46968 1.48664 1.51857 1.60582 1.64609 1.69501 1.71345 1.72070 1.81299 22.33083 22.39135 22.45769 22.52833 22.54034 22.56844 22.57454 22.59285 22.59781 22.63927 22.64426 22.66894 22.67706 22.68753 22.69335 22.69604 22.70843 22.72602 22.76464 22.77287 22.80549 31.55253 31.58807 41.50796 41.55003 41.57392 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261735 -0.250978 -0.442884 -0.038411 -0.223299 0.231076 -0.264170 -0.236136 -0.118585 -0.219992 -0.532854 -0.533949 0.234514 -0.403487 -0.110940 0.343738 -0.638953 0.217047 -0.569596 0.109174 0.018455 -0.434119 -0.414390 -0.350735 -0.257193 -0.222570 0.275072 0.236129 0.245005 0.222812 0.226573 0.234089 0.245350 0.231462 0.229529 0.199340 0.231307 0.276137 0.229508 0.260796 0.255135 0.239629 0.209225 0.214389 0.302327 0.225071 0.227532 0.354553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.261735 -0.250978 -0.088331 -0.038411 -0.223299 0.231076 0.010902 -0.000007 0.126420 0.002820 -0.072192 -0.057137 0.234514 0.025382 0.120367 0.343738 -0.133309 0.217047 -0.053665 0.109174 0.018455 -0.194489 0.009224 -0.048408 -0.032122 0.004962 0.00000 1.34821322e+00 -4.26435042e-01 4.30561948e-01 2.97706050e+02 1.13230782e+01 2.47175550e+02 -1.59306955e+01 -5.70095931e+00 1.59118548e+02 -11.9486 -8.9746 -0.0009 -0.0006 0.0005 12.3471 48.1325 75.6035 93.2482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.0886 75.5933 93.2299 104.0824 114.3227 137.3994 164.3401 221.1372 229.7387 233.2134 251.3265 267.9384 269.7715 282.0454 296.8687 321.5977 331.8251 356.5818 374.5046 398.7097 418.3286 425.9607 440.1010 448.8129 461.0708 485.5037 504.9360 530.7002 537.0528 543.7068 564.5986 574.2541 594.7506 620.7581 641.0758 658.2450 665.6198 676.4536 710.4489 744.5941 756.1833 756.9184 765.4482 780.1442 798.7859 841.7891 877.0192 881.9854 884.2327 898.9033 925.9675 932.9012 940.4682 945.7601 950.6495 962.1800 978.2700 986.9758 992.3534 1004.3189 1017.0491 1023.3162 1028.6878 1033.8424 1061.5876 1070.3912 1081.3889 1088.4599 1097.0597 1101.4057 1119.2488 1123.7052 1133.6126 1160.2903 1166.9020 1168.4539 1174.7676 1180.9923 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