Gaussian 09 GINC-KIMIK2025 CBGUSER 000241472 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 382.3050999999997 0 1 AuxInfo=1/0/N:31,29,30,27,28,25,26,23,24,21,22,15,16,17,18,19,20,4,5,11,12,10,8,9,6,7,13,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:54OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s1s6;s2s7;s8;s9;s11;s12;s13s17;s14s18;s10;s10;s11;s12;s15;s16;s23s25;s24s26;s21;s22;s29s30;s4;s4;s5;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26776.inp" -scrdir="/scratch/" chk=000241472.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 000241472 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 13 53 14 54 4 5 10 6 32 33 7 34 35 8 13 9 14 11 15 12 16 21 22 17 23 18 24 19 20 25 36 26 37 19 38 20 39 40 41 29 42 30 43 27 44 28 45 27 46 28 47 48 49 31 50 31 51 52 1.3818 0.9868 1.3779 0.9882 1.493 1.4906 1.4171 1.5105 1.1219 1.1157 1.5104 1.1215 1.1194 1.4342 1.3863 1.4372 1.386 1.4236 1.4339 1.4221 1.4347 1.4152 1.4181 1.4297 1.4321 1.4304 1.4314 1.4253 1.4287 1.3711 1.0919 1.3709 1.0939 1.3709 1.0905 1.3691 1.0906 1.0856 1.0863 1.3942 1.0888 1.3909 1.086 1.3708 1.089 1.3714 1.0895 1.426 1.0896 1.4254 1.0896 1.0879 1.0879 1.3962 1.0895 1.4006 1.0899 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 4 4 5 3 3 3 6 6 32 3 3 3 7 7 34 4 4 8 5 5 9 6 6 11 7 7 12 3 3 21 8 8 17 9 9 18 1 1 6 2 2 7 8 8 25 9 9 26 11 11 19 12 12 20 13 13 17 14 14 18 10 10 29 10 10 30 11 11 27 12 12 28 15 15 27 16 16 28 23 23 25 24 24 26 21 21 31 22 22 31 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 53 54 5 10 10 6 32 33 32 33 33 7 34 35 34 35 35 8 13 13 9 14 14 11 15 15 12 16 16 21 22 22 17 23 23 18 24 24 6 19 19 7 20 20 25 36 36 26 37 37 19 38 38 20 39 39 17 40 40 18 41 41 29 42 42 30 43 43 27 44 44 28 45 45 27 46 46 28 47 47 25 48 48 26 49 49 31 50 50 31 51 51 30 52 52 111.7869 111.8092 113.1579 119.6092 119.421 109.5595 110.6861 111.1837 110.0228 109.6369 105.6902 116.1919 108.68 106.559 108.3184 110.6292 105.9835 122.3627 119.7442 117.8902 120.5353 121.9352 117.5127 119.4625 122.322 118.2154 119.9766 122.0614 117.9603 121.6056 119.6792 118.4912 119.981 119.6125 120.406 119.8069 119.7169 120.4761 116.6245 120.0614 123.314 117.7906 119.0466 123.1597 120.923 118.838 120.2226 121.2 118.2536 120.5463 120.6966 118.7417 120.5613 120.5009 118.8043 120.6946 118.612 119.7811 121.6069 119.017 119.4658 121.5167 120.3589 120.2304 119.4082 120.1637 120.4245 119.4108 120.6419 118.5306 120.8275 120.7334 118.5035 120.7631 120.6428 120.6644 118.6918 120.5124 120.7827 118.7048 119.9538 121.1682 118.8771 119.8748 121.1801 118.9451 120.8564 119.3378 119.805 121.0322 119.3875 119.5803 119.093 120.5619 120.3448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 54 54 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 32 32 33 33 3 3 34 34 35 35 4 4 13 13 4 4 8 8 5 5 14 14 5 5 9 9 6 6 15 15 6 6 11 11 7 7 16 16 7 7 12 12 3 3 22 22 3 3 21 21 8 8 23 23 8 8 17 17 9 9 24 24 9 9 18 18 1 1 6 6 2 2 7 7 8 8 36 36 9 9 37 37 11 11 38 38 12 12 39 39 10 10 42 42 10 10 43 43 11 11 44 44 12 12 45 45 15 15 46 46 16 16 47 47 21 21 50 50 22 22 51 51 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 13 13 14 14 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 6 19 7 20 6 32 33 6 32 33 7 34 35 7 34 35 21 22 21 22 8 13 8 13 8 13 9 14 9 14 9 14 11 15 11 15 1 19 1 19 12 16 12 16 2 20 2 20 17 23 17 23 25 36 25 36 18 24 18 24 26 37 26 37 29 42 29 42 30 43 30 43 19 38 19 38 27 44 27 44 20 39 20 39 28 45 28 45 17 40 17 40 18 41 18 41 27 46 27 46 28 47 28 47 13 40 13 40 14 41 14 41 31 50 31 50 31 51 31 51 25 48 25 48 26 49 26 49 23 48 23 48 24 49 24 49 30 52 30 52 29 52 29 52 -176.7576 3.1058 178.0044 -2.6125 79.6954 -41.8085 -158.9607 -131.257 107.2391 -9.9131 105.63 -16.7846 -130.5989 -43.4814 -165.896 80.2897 4.5144 178.9942 151.6331 -33.8871 76.7455 -103.8919 -161.3522 18.0104 -45.5265 133.8361 124.5785 -56.9532 -112.8172 65.6512 2.9406 -178.591 176.9169 -3.1589 -2.457 177.4673 2.6707 -177.1878 -177.9385 2.2031 -179.9949 0.5024 1.4707 -178.032 -1.0161 179.6281 177.4965 -1.8593 1.3393 -178.9316 -178.5881 1.1411 179.1511 -2.3207 -0.9238 177.6044 -0.1704 179.9108 179.3525 -0.5664 179.9352 -0.0914 0.4229 -179.6037 173.7332 -6.8421 -0.8101 178.6145 -174.0362 5.5902 0.615 -179.7585 0.1667 179.9492 -179.5603 0.2222 -0.514 179.5895 179.2139 -0.6826 -0.8495 179.3107 179.0687 -0.7711 0.3671 -179.6449 -179.5512 0.4369 179.4175 -0.526 -0.7288 179.3277 -178.4651 1.787 0.883 -178.8649 0.059 179.6848 -178.4489 1.1769 -0.0649 179.9179 179.9623 -0.0549 -0.5009 179.4415 179.7206 -0.337 0.5216 -179.7359 -179.6417 0.1008 0.4837 -179.8279 -178.9457 0.7427 -0.0903 179.8787 -179.7205 0.2485 -0.367 179.965 179.5271 -0.1409 -0.0001 -179.9823 -179.9879 0.0299 0.6021 -179.7223 -179.031 0.6446 -0.1528 179.8298 179.864 -0.1534 0.0541 179.8935 -179.6328 0.2066 -0.2513 179.9089 179.7797 -0.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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 54 54 54 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= 27028 NPrTT= 139321 LenC2= 22735 LenP2D= 69486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.95D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00442 0.00729 0.00804 0.00918 0.01270 0.01402 0.01434 0.01672 0.01685 0.01695 0.01698 0.01706 0.01732 0.01755 0.01848 0.01871 0.01895 0.01922 0.01932 0.01934 0.01954 0.01965 0.01974 0.01988 0.02008 0.02036 0.02063 0.02064 0.02070 0.02092 0.02097 0.02102 0.02103 0.02107 0.02112 0.02120 0.02134 0.02151 0.02161 0.02172 0.02175 0.02199 0.02216 0.02282 0.02286 0.02644 0.05713 0.06240 0.06534 0.06605 0.10300 0.10597 0.13392 0.13963 0.14893 0.15924 0.15963 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16015 0.16041 0.16055 0.16113 0.16262 0.21692 0.21893 0.21995 0.22003 0.22042 0.22387 0.22393 0.22625 0.22745 0.23004 0.23741 0.24300 0.24393 0.24527 0.24686 0.24817 0.24942 0.25101 0.25265 0.25978 0.27337 0.30752 0.31264 0.31316 0.31469 0.31652 0.32064 0.32258 0.33514 0.33771 0.34472 0.34747 0.34752 0.34797 0.34837 0.34855 0.34861 0.34869 0.34917 0.34942 0.35046 0.35059 0.35091 0.35180 0.35297 0.35357 0.35464 0.36489 0.37447 0.38328 0.38638 0.38754 0.39193 0.39617 0.39830 0.40316 0.40440 0.40731 0.40873 0.41019 0.41282 0.41745 0.42138 0.42451 0.43824 0.44985 0.45483 0.46331 0.46911 0.47186 0.48623 0.48776 0.48839 0.49174 0.49668 0.49807 0.49888 0.50019 0.50130 0.50452 0.54872 0.57584 RFO step: Lambda=-7.61266879D-08. 1 2 0.00123108 0.00000040 0.00000018 0.00000003 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 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 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 2.67230 1.86848 2.66082 1.86934 2.79969 2.79626 2.65346 2.89344 2.08435 2.07975 2.89510 2.08751 2.08941 2.73124 2.65385 2.73358 2.65629 2.74409 2.71646 2.74925 2.72184 2.70730 2.70680 2.70715 2.70874 2.70393 2.70870 2.70483 2.70109 2.64082 2.06626 2.63980 2.06760 2.62949 2.07132 2.62805 2.07083 2.07550 2.07541 2.66520 2.06784 2.66089 2.06397 2.63750 2.07285 2.63570 2.07274 2.70242 2.07050 2.70132 2.07076 2.07008 2.06957 2.67101 2.07276 2.67322 2.07254 2.06907 1.92802 1.92790 2.01470 2.14877 2.11940 1.98013 1.90349 1.90079 1.90476 1.89091 1.88132 2.01794 1.85092 1.91896 1.88870 1.92366 1.85508 2.12900 2.09268 2.06132 2.14101 2.08283 2.05865 2.09409 2.13307 2.05601 2.09176 2.14872 2.04270 2.13436 2.10672 2.04209 2.08063 2.09169 2.11085 2.08333 2.09580 2.10405 2.05700 2.09213 2.13405 2.05770 2.08949 2.13591 2.11283 2.09227 2.07798 2.12237 2.09544 2.06527 2.10471 2.07962 2.09886 2.10261 2.08021 2.10036 2.09154 2.08970 2.10195 2.09350 2.08747 2.10221 2.11426 2.10648 2.06168 2.11487 2.10055 2.06775 2.10924 2.07125 2.10269 2.11413 2.06737 2.10168 2.10928 2.08672 2.08717 2.10895 2.08750 2.08674 2.08731 2.10319 2.09269 2.08239 2.10585 2.09494 2.11594 2.07294 2.09421 2.11685 2.07260 2.09373 2.06225 2.11029 2.11062 -3.12845 0.01665 3.12657 -0.02872 1.04394 -1.08303 -3.13190 -2.12422 2.03200 -0.01687 2.12109 0.02822 -1.97039 -0.99443 -3.08729 1.19728 -0.24225 2.89196 2.87123 -0.27775 1.24020 -1.92178 -2.91672 0.20448 -0.87270 2.24849 2.24792 -0.93452 -1.96314 1.13760 0.05862 -3.12382 3.11563 -0.02108 -0.00592 3.14055 0.02897 -3.11622 -3.13224 0.00576 3.13311 -0.00753 0.03183 -3.10881 -0.01326 -3.14077 3.08941 -0.03810 0.00349 -3.13370 3.14041 0.00323 3.13217 -0.02523 -0.00464 3.12114 -0.00708 3.13658 3.13361 -0.00591 -3.13896 0.01773 0.00356 -3.12294 3.11850 -0.06600 -0.01597 3.08272 -3.12455 0.01065 0.01004 -3.13795 -0.00069 -3.14151 3.13645 -0.00437 -0.00028 3.13958 -3.13739 0.00247 -0.01311 3.13331 3.12641 -0.01036 0.00394 -3.13838 -3.13556 0.00531 3.13488 -0.00543 -0.00305 3.13983 -3.10861 0.03118 0.01865 -3.12474 0.00310 3.13927 -3.12281 0.01336 0.00090 -3.14094 3.12765 -0.01420 0.00040 3.14069 3.14121 -0.00168 0.00792 -3.13186 -3.13856 0.00484 0.00929 3.13678 -3.09047 0.03702 0.00277 3.13955 -3.13254 0.00424 -0.00138 3.14125 -3.14121 0.00142 0.00064 3.14135 -3.14021 0.00050 -0.00001 3.14055 -3.13617 0.00439 -0.00309 3.13937 3.13875 -0.00197 0.00388 3.13717 -3.12343 0.00985 -0.00987 3.14003 3.13659 0.00331 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 0.00002 -0.00007 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00002 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0.00020 0.00031 -0.00004 -0.00013 -0.00002 -0.00008 -0.00007 -0.00014 0.00024 0.00024 0.00018 0.00065 0.00098 0.00031 0.00064 0.00070 0.00055 0.00076 0.00061 0.00063 0.00048 0.00001 0.00001 0.00001 0.00001 0.00012 0.00012 -0.00020 -0.00015 -0.00006 -0.00001 0.00017 0.00021 0.00003 0.00007 -0.00018 -0.00020 -0.00018 -0.00020 0.00012 0.00010 0.00012 0.00010 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00011 0.00010 0.00013 0.00012 -0.00006 -0.00008 -0.00009 -0.00010 0.00024 0.00028 -0.00007 -0.00004 -0.00025 -0.00019 0.00006 0.00012 0.00000 0.00007 -0.00001 0.00006 0.00001 0.00003 0.00002 0.00003 0.00004 0.00000 0.00005 0.00001 -0.00006 -0.00005 -0.00008 -0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00003 0.00010 0.00005 0.00012 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00006 -0.00005 -0.00012 -0.00019 -0.00008 -0.00015 0.00004 0.00005 0.00000 0.00001 0.00000 0.00003 -0.00007 -0.00003 -0.00001 -0.00004 -0.00002 -0.00006 -0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00004 0.00002 0.00005 0.00007 0.00007 0.00009 0.00009 0.00002 -0.00010 0.00000 -0.00012 -0.00003 0.00009 -0.00007 0.00005 2.67240 1.86849 2.66090 1.86935 2.79964 2.79620 2.65339 2.89348 2.08435 2.07977 2.89508 2.08749 2.08935 2.73129 2.65387 2.73368 2.65626 2.74414 2.71648 2.74932 2.72186 2.70731 2.70689 2.70713 2.70874 2.70393 2.70869 2.70480 2.70109 2.64084 2.06625 2.63984 2.06758 2.62952 2.07133 2.62806 2.07084 2.07550 2.07542 2.66523 2.06784 2.66087 2.06398 2.63751 2.07286 2.63572 2.07274 2.70241 2.07050 2.70130 2.07076 2.07009 2.06958 2.67100 2.07277 2.67324 2.07255 2.06908 1.92799 1.92784 2.01482 2.14880 2.11925 1.98030 1.90345 1.90080 1.90475 1.89084 1.88125 2.01776 1.85098 1.91894 1.88875 1.92373 1.85512 2.12897 2.09274 2.06130 2.14106 2.08277 2.05867 2.09408 2.13310 2.05599 2.09173 2.14883 2.04263 2.13440 2.10672 2.04204 2.08064 2.09169 2.11085 2.08333 2.09583 2.10403 2.05696 2.09213 2.13410 2.05770 2.08948 2.13592 2.11284 2.09228 2.07795 2.12241 2.09551 2.06517 2.10473 2.07962 2.09884 2.10262 2.08021 2.10034 2.09151 2.08975 2.10192 2.09351 2.08749 2.10218 2.11426 2.10651 2.06166 2.11490 2.10048 2.06779 2.10925 2.07127 2.10266 2.11415 2.06738 2.10166 2.10928 2.08670 2.08719 2.10896 2.08746 2.08676 2.08731 2.10316 2.09271 2.08238 2.10584 2.09497 2.11597 2.07292 2.09421 2.11683 2.07261 2.09373 2.06225 2.11029 2.11062 -3.12850 0.01656 3.12766 -0.02761 1.04422 -1.08283 -3.13160 -2.12426 2.03187 -0.01689 2.12101 0.02815 -1.97053 -0.99419 -3.08705 1.19745 -0.24159 2.89294 2.87154 -0.27711 1.24090 -1.92124 -2.91596 0.20509 -0.87207 2.24898 2.24793 -0.93451 -1.96314 1.13761 0.05874 -3.12370 3.11543 -0.02124 -0.00597 3.14054 0.02913 -3.11601 -3.13221 0.00583 3.13293 -0.00773 0.03165 -3.10901 -0.01314 -3.14067 3.08953 -0.03800 0.00351 -3.13367 3.14039 0.00321 3.13214 -0.02527 -0.00463 3.12115 -0.00697 3.13668 3.13374 -0.00579 -3.13903 0.01765 0.00347 -3.12304 3.11874 -0.06572 -0.01604 3.08268 -3.12480 0.01046 0.01010 -3.13783 -0.00069 -3.14143 3.13644 -0.00431 -0.00027 3.13960 -3.13737 0.00251 -0.01307 3.13332 3.12646 -0.01034 0.00388 -3.13843 -3.13563 0.00525 3.13487 -0.00544 -0.00310 3.13977 -3.10858 0.03128 0.01869 -3.12462 0.00309 3.13925 -3.12281 0.01334 0.00089 -3.14098 3.12766 -0.01421 0.00040 3.14071 3.14114 -0.00173 0.00780 -3.13205 -3.13864 0.00469 0.00933 3.13683 -3.09047 0.03703 0.00277 3.13959 -3.13261 0.00421 -0.00139 3.14121 -3.14123 0.00136 0.00060 3.14132 -3.14026 0.00045 0.00000 3.14060 -3.13615 0.00444 -0.00302 3.13944 3.13885 -0.00187 0.00390 3.13707 -3.12343 0.00974 -0.00990 3.14012 3.13652 0.00336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.005024 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 13 53 14 54 4 5 10 6 32 33 7 34 35 8 13 9 14 11 15 12 16 21 22 17 23 18 24 19 20 25 36 26 37 19 38 20 39 40 41 29 42 30 43 27 44 28 45 27 46 28 47 48 49 31 50 31 51 52 1.4141 0.9888 1.408 0.9892 1.4815 1.4797 1.4042 1.5311 1.103 1.1006 1.532 1.1047 1.1057 1.4453 1.4044 1.4465 1.4056 1.4521 1.4375 1.4548 1.4403 1.4326 1.4324 1.4326 1.4334 1.4309 1.4334 1.4313 1.4294 1.3975 1.0934 1.3969 1.0941 1.3915 1.0961 1.3907 1.0958 1.0983 1.0983 1.4104 1.0943 1.4081 1.0922 1.3957 1.0969 1.3948 1.0968 1.4301 1.0957 1.4295 1.0958 1.0954 1.0952 1.4134 1.0969 1.4146 1.0967 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 14 4 4 5 3 3 3 6 6 32 3 3 3 7 7 34 4 4 8 5 5 9 6 6 11 7 7 12 3 3 21 8 8 17 9 9 18 1 1 6 2 2 7 8 8 25 9 9 26 11 11 19 12 12 20 13 13 17 14 14 18 10 10 29 10 10 30 11 11 27 12 12 28 15 15 27 16 16 28 23 23 25 24 24 26 21 21 31 22 22 31 29 29 30 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 53 54 5 10 10 6 32 33 32 33 33 7 34 35 34 35 35 8 13 13 9 14 14 11 15 15 12 16 16 21 22 22 17 23 23 18 24 24 6 19 19 7 20 20 25 36 36 26 37 37 19 38 38 20 39 39 17 40 40 18 41 41 29 42 42 30 43 43 27 44 44 28 45 45 27 46 46 28 47 47 25 48 48 26 49 49 31 50 50 31 51 51 30 52 52 110.4672 110.4605 115.434 123.1152 121.4328 113.453 109.0617 108.9073 109.1344 108.341 107.7918 115.6195 106.0498 109.9482 108.2145 110.2175 106.2882 121.9829 119.9019 118.1052 122.6706 119.3376 117.9521 119.9828 122.216 117.8007 119.8492 123.1126 117.0381 122.2899 120.7059 117.0029 119.2116 119.8449 120.943 119.366 120.0805 120.5534 117.8571 119.8703 122.2722 117.8974 119.7189 122.3789 121.0562 119.8781 119.0596 121.6031 120.0599 118.3315 120.5911 119.1532 120.2557 120.4705 119.1873 120.3416 119.8363 119.7308 120.4329 119.9486 119.6035 120.4479 121.1381 120.6925 118.1254 121.1729 120.3525 118.4736 120.8506 118.6742 120.4751 121.131 118.4518 120.4172 120.8531 119.5601 119.5861 120.834 119.6048 119.5612 119.5939 120.504 119.902 119.3124 120.6564 120.0311 121.2346 118.771 119.9894 121.2863 118.7512 119.9619 118.1583 120.9105 120.9294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 53 53 54 54 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 32 32 33 33 3 3 34 34 35 35 4 4 13 13 4 4 8 8 5 5 14 14 5 5 9 9 6 6 15 15 6 6 11 11 7 7 16 16 7 7 12 12 3 3 22 22 3 3 21 21 8 8 23 23 8 8 17 17 9 9 24 24 9 9 18 18 1 1 6 6 2 2 7 7 8 8 36 36 9 9 37 37 11 11 38 38 12 12 39 39 10 10 42 42 10 10 43 43 11 11 44 44 12 12 45 45 15 15 46 46 16 16 47 47 21 21 50 50 22 22 51 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 13 13 14 14 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 6 19 7 20 6 32 33 6 32 33 7 34 35 7 34 35 21 22 21 22 8 13 8 13 8 13 9 14 9 14 9 14 11 15 11 15 1 19 1 19 12 16 12 16 2 20 2 20 17 23 17 23 25 36 25 36 18 24 18 24 26 37 26 37 29 42 29 42 30 43 30 43 19 38 19 38 27 44 27 44 20 39 20 39 28 45 28 45 17 40 17 40 18 41 18 41 27 46 27 46 28 47 28 47 13 40 13 40 14 41 14 41 31 50 31 50 31 51 31 51 25 48 25 48 26 49 26 49 23 48 23 48 24 49 24 49 30 52 30 52 29 52 29 -179.2472 0.9537 179.1392 -1.6454 59.8135 -62.0528 -179.4448 -121.7086 116.4251 -0.9669 121.5293 1.617 -112.8952 -56.9766 -176.8889 68.5989 -13.8796 165.6973 164.5094 -15.9137 71.0584 -110.1101 -167.1159 11.7156 -50.0022 128.8292 128.7962 -53.544 -112.4798 65.1799 3.3587 -178.9816 178.5125 -1.2081 -0.3391 179.9403 1.6597 -178.5464 -179.464 0.33 179.514 -0.4313 1.8235 -178.1218 -0.7598 -179.9529 177.0102 -2.183 0.1997 -179.5478 179.9324 0.185 179.4603 -1.4454 -0.266 178.8283 -0.4059 179.7128 179.5427 -0.3387 -179.8493 1.0156 0.2039 -178.9311 178.6769 -3.7814 -0.9148 176.6268 -179.0233 0.61 0.5753 -179.7914 -0.0393 -179.995 179.7053 -0.2504 -0.0162 179.8846 -179.7592 0.1416 -0.7509 179.5257 179.1298 -0.5935 0.2258 -179.816 -179.6541 0.3041 179.6151 -0.3112 -0.1748 179.8989 -178.1105 1.7865 1.0684 -179.0346 0.1779 179.8669 -178.9237 0.7653 0.0516 -179.9629 179.2011 -0.8134 0.0226 179.9485 179.9778 -0.0963 0.4535 -179.4426 -179.8263 0.2776 0.5322 179.724 -177.0708 2.121 0.1587 179.8832 -179.4813 0.2432 -0.0792 179.9804 -179.9782 0.0814 0.0364 179.986 -179.9209 0.0287 -0.0004 179.9404 -179.6893 0.2515 -0.1772 179.8729 179.8373 -0.1126 0.2226 179.7467 -178.9595 0.5646 -0.5652 179.9107 179.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.3050999999997 AuxInfo=1/0/N:31,29,30,27,28,25,26,23,24,21,22,15,16,17,18,19,20,4,5,11,12,10,8,9,6,7,13,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:54OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s1s6;s2s7;s8;s9;s11;s12;s13s17;s14s18;s10;s10;s11;s12;s15;s16;s23s25;s24s26;s21;s22;s29s30;s4;s4;s5;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399323 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AuxInfo=1/0/N:31,29,30,27,28,25,26,23,24,21,22,15,16,17,18,19,20,4,5,11,12,10,8,9,6,7,13,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:54OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s1s6;s2s7;s8;s9;s11;s12;s13s17;s14s18;s10;s10;s11;s12;s15;s16;s23s25;s24s26;s21;s22;s29s30;s4;s4;s5;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2129198 0.0999652 0.0894767 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= 339 339 339 339 339 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 27028 NPrTT= 139321 LenC2= 22718 LenP2D= 69220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.08D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 343 343 343 344 344 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1283.81044526019 -1283.96130779216 -0.150862531969 -1284.20004122566 -0.238733433498 -1284.21295161004 -0.012910384388 -1284.25358137237 -0.040629762325 -1284.25642598064 -0.002844608272 -1284.25662844907 -0.000202468429 -1284.25670071934 -0.000072270265 -1284.25670140253 -0.000000683197 -1284.25669701694 0.000004385598 -1284.25703429402 -0.000337277089 -1284.25710258453 -0.000068290502 -1284.25710245509 0.000000129438 -1284.25710261280 -0.000000157713 -1284.25710261608 -0.000000003278 -1284.25710261698 -0.000000000899 -1284.25710261699 -0.000000000015 -1284.25710261702 -0.000000000032 -1284.25710262 18 1.278907987066e+03 -8.795268353106e+03 3.329339803688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403138 IEndB= 403138 NGot= 939524096 MDV= 939264691 LenX= 939264691 LenY= 939137514 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. -3.46073249e-01 1.55060546e+00 -1.60925745e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.018519905 0.018508222 -0.002282470 0.014728589 0.009077286 -0.014614031 -0.006085676 0.012325150 -0.020447572 0.000190718 0.004878095 -0.006868743 0.013529910 -0.000434169 0.014940410 0.004911071 -0.005348220 -0.004566235 -0.003892838 -0.006352635 0.010556224 -0.008402899 -0.003433755 -0.006365137 0.011900941 0.000291719 0.004290683 0.007931039 0.010721502 0.011203965 0.013181518 0.002756594 0.009583431 -0.017230957 0.001075287 -0.004562887 0.008744323 0.001128046 0.003747718 -0.011523925 0.001063144 -0.003367119 -0.017249372 0.009806798 -0.005874754 0.015160348 0.004233195 -0.008781831 0.013301789 -0.008087120 0.003290872 -0.013558091 -0.005942324 0.008997083 -0.010047004 0.001608251 -0.004166785 0.012821809 0.001205354 -0.000811984 0.003211523 0.003993381 -0.001495801 -0.000839400 0.004568638 0.003500286 -0.001014917 0.015502675 0.006278224 -0.002676672 0.007115024 -0.014362415 0.012658098 -0.011792202 0.001632509 -0.011056383 -0.006299582 0.011554738 0.002596201 -0.016245807 -0.005822645 0.000324136 -0.007614275 0.015131673 0.003024694 -0.002591876 -0.009428418 -0.006739986 -0.006731520 0.003625107 -0.002949731 -0.009385997 -0.003137575 0.004838741 -0.011784706 0.005639660 -0.002084670 0.003298113 0.011776751 0.000392142 -0.010974515 -0.004391939 -0.001287994 0.007885786 -0.008524892 -0.000038439 -0.001439494 -0.000398452 -0.002977260 -0.001391697 0.004008674 0.003092343 0.001014021 0.002135681 -0.003549204 0.000294653 -0.000943627 0.000225875 0.007399315 0.003649012 -0.001846257 0.003603420 -0.006747320 0.000059212 -0.001309828 -0.003788290 -0.000966847 0.000276630 0.003889033 0.004033355 0.001672530 0.003082446 -0.004548249 0.000473881 -0.001537345 -0.000981808 -0.003662448 -0.001973444 0.001897023 -0.001704980 0.003490449 0.004508858 -0.002535536 0.001501496 -0.004483659 -0.001485226 0.002335402 0.001804912 -0.000893702 -0.004485726 -0.002742328 -0.002523421 0.002666802 -0.001645073 -0.006639651 -0.003051518 -0.000045561 0.000926666 0.000169863 -0.000084062 -0.000098685 0.000120758 0.020447572 0.007345833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.27502022056 -1284.27503890086 -0.000018680294 -1284.27503873983 0.000000161029 -1284.27503895650 -0.000000216675 -1284.27503896570 -0.000000009199 -1284.27503897089 -0.000000005190 -1284.27503897107 -0.000000000176 -1284.27503897098 0.000000000087 -1284.27503897 8 1.277698924619e+03 -8.737786577091e+03 3.301223990357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403138 IEndB= 403138 NGot= 939524096 MDV= 939264691 LenX= 939264691 LenY= 939137514 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796297 -18.793738 -14.001163 -9.968567 -9.966956 -9.927541 -9.925652 -9.919641 -9.917923 -9.915329 -9.914875 -9.913896 -9.913184 -9.912808 -9.912304 -9.912032 -9.910786 -9.909816 -9.905306 -9.904912 -9.902919 -9.902797 -9.902505 -9.900864 -9.900333 -9.894868 -9.885631 -9.883722 -9.880343 -9.876820 -9.875340 -0.973205 -0.971888 -0.849802 -0.793994 -0.791652 -0.747711 -0.744783 -0.741475 -0.716559 -0.706159 -0.670024 -0.668482 -0.666247 -0.664049 -0.652752 -0.645466 -0.625657 -0.589332 -0.568830 -0.566577 -0.561828 -0.559414 -0.532618 -0.530497 -0.518264 -0.500140 -0.498112 -0.495411 -0.466137 -0.462474 -0.457109 -0.449118 -0.443965 -0.420261 -0.418363 -0.417034 -0.411152 -0.402525 -0.393525 -0.389171 -0.385938 -0.379038 -0.375016 -0.372698 -0.371456 -0.366826 -0.362568 -0.359284 -0.353327 -0.349613 -0.347710 -0.346381 -0.333437 -0.326542 -0.325496 -0.320108 -0.310919 -0.309858 -0.308028 -0.303564 -0.297080 -0.296439 -0.288195 -0.283993 -0.277966 -0.271112 -0.270909 -0.246318 -0.244050 -0.231567 -0.211051 -0.210614 -0.203477 -0.185092 -0.182079 -0.144673 -0.070376 -0.067605 -0.035968 -0.034884 -0.016324 -0.010714 -0.006170 0.001014 0.026160 0.031940 0.050503 0.052731 0.081642 0.089126 0.097014 0.104660 0.109799 0.113834 0.117079 0.121903 0.124219 0.125044 0.129521 0.130340 0.133901 0.136721 0.143864 0.146338 0.148949 0.150421 0.154125 0.157114 0.161242 0.162466 0.174293 0.179752 0.182768 0.185107 0.190515 0.199207 0.205676 0.207993 0.209293 0.220835 0.223161 0.227965 0.232674 0.240057 0.240924 0.245953 0.248645 0.250931 0.255922 0.257847 0.266305 0.267233 0.271017 0.277421 0.285277 0.289601 0.292112 0.298774 0.303672 0.304234 0.309286 0.313330 0.315190 0.320123 0.326085 0.328542 0.335148 0.340130 0.341065 0.347767 0.349476 0.352970 0.357763 0.359331 0.360685 0.363387 0.366109 0.372062 0.372560 0.375361 0.376173 0.380303 0.385283 0.386210 0.386894 0.393353 0.395992 0.398438 0.403790 0.404356 0.406459 0.411588 0.412435 0.414623 0.419078 0.423416 0.426640 0.434535 0.435883 0.436487 0.438989 0.444820 0.446781 0.450873 0.454348 0.459822 0.465371 0.471857 0.474614 0.487203 0.490924 0.493741 0.507527 0.511518 0.523648 0.528331 0.531312 0.535894 0.544272 0.559152 0.572824 0.576936 0.579973 0.580464 0.587499 0.595308 0.607736 0.609300 0.615677 0.619503 0.625067 0.633018 0.637543 0.645026 0.652849 0.661245 0.662020 0.675538 0.681761 0.694010 0.701226 0.705986 0.714620 0.720773 0.726376 0.731154 0.736917 0.754402 0.759406 0.778975 0.783598 0.787141 0.823165 0.828165 0.833690 0.845758 0.860495 0.868587 0.886446 0.899278 0.916691 0.928120 0.942429 0.944233 0.947244 0.953966 0.957099 0.970825 0.976693 0.982989 0.993054 0.995382 1.001941 1.003392 1.009511 1.018016 1.028088 1.032023 1.047632 1.082583 1.094864 1.123083 1.132605 1.146015 1.146992 1.152010 1.164043 1.168110 1.180913 1.187286 1.196658 1.224843 1.233205 1.234342 1.254661 1.266720 1.280321 1.288292 1.293000 1.326053 1.354246 1.362193 1.389857 1.407168 1.416234 1.424796 1.450195 1.491831 1.508513 1.532111 1.557940 1.640758 1.740624 1.782980 22.274766 22.305018 22.346705 22.478269 22.480099 22.571721 22.575665 22.579519 22.583463 22.589135 22.591887 22.612739 22.618972 22.660050 22.666565 22.681408 22.682372 22.691685 22.705218 22.709359 22.722497 22.743116 22.749612 22.772910 22.785009 22.804355 22.807617 22.811432 31.608434 41.522706 41.536322 29.116838 29.116642 22.046654 15.955673 15.955238 15.956977 15.956674 15.953867 15.956355 15.953445 15.954052 15.953319 15.953804 15.952937 15.954458 15.953794 15.954206 15.953554 15.955414 15.954119 15.955773 15.954166 15.954070 15.955724 15.955491 15.953463 15.956018 15.955811 15.954851 15.954074 15.956175 2.570612 2.570653 1.781307 1.503306 1.517194 1.522339 1.562691 1.553943 1.541258 1.619402 1.680892 1.688558 1.632410 1.631199 1.596506 1.690520 1.605135 1.611070 1.512944 1.566778 1.632802 1.586185 1.418594 1.414328 1.458003 1.642657 1.652216 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1.714885 1.837293 1.653332 1.431703 1.701018 1.680191 1.648954 1.527859 1.589255 1.638681 1.618815 1.664088 1.672940 1.662439 1.664726 1.713651 1.627366 1.436616 1.672829 1.884334 1.874004 1.707422 1.874595 1.553340 1.849573 1.877345 1.635649 1.632921 1.871929 1.797255 1.941553 1.637258 1.935377 2.010714 1.996363 1.957880 1.943706 1.905411 1.929326 1.909493 2.052459 2.171922 1.938237 1.732358 2.037408 1.926196 2.039887 2.060031 1.759608 1.910372 2.004297 1.846308 2.029382 1.968631 1.960171 2.114772 1.957552 2.067957 2.282339 2.119680 2.063874 2.185691 2.098882 2.113310 2.366163 1.945655 2.265938 2.118882 2.251249 2.001924 2.171006 2.226509 2.475814 2.279147 2.851945 3.231899 3.152251 2.045664 2.700971 2.545826 2.357910 2.851314 2.671642 2.566844 2.325864 2.494980 2.611439 2.466404 2.844122 2.364096 2.223767 2.207022 2.102043 2.217961 2.273213 2.283647 2.348572 2.539347 2.528830 2.944354 2.888021 2.727545 2.754954 2.794356 2.830650 2.797482 2.953474 2.921958 2.877817 2.912932 2.924561 2.934812 2.923246 2.883513 2.908904 2.931757 2.906086 2.938190 2.858751 2.833047 2.931495 2.859628 2.909514 2.844810 2.720621 2.709974 2.649870 2.783940 2.697413 2.702251 2.811166 2.693548 2.749114 3.056106 2.999169 2.863674 3.067896 2.747848 3.012146 2.990579 3.046857 2.976429 2.805325 2.880513 2.886709 2.955333 2.871436 2.941132 2.950549 2.907375 2.984282 2.969700 2.955012 4.174540 5.047552 5.099262 57.410314 57.408099 57.407724 57.406558 57.406571 57.402675 57.402510 57.402252 57.401021 57.406126 57.403757 57.410194 57.414145 57.397552 57.395339 57.402886 57.403828 57.401250 57.401418 57.403974 57.400283 57.397381 57.396554 57.390300 57.392750 57.381203 57.383019 57.381439 80.069601 105.844906 105.844582 1.277698924619D+03 PT14556.700S 2018-01-16T00:28:45.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85948 0.94275 0.89661 1.16470 1.03875 1.27226 0.40825 0.24571 0.48591 1.13225 0.85947 0.94302 0.90005 1.17128 1.23781 1.06692 0.41133 0.45673 0.27154 1.15922 0.83095 0.81322 0.77564 1.03103 0.96971 1.05323 0.24634 0.07213 0.20443 1.17423 0.81402 0.71649 0.80198 0.86214 0.90995 0.88638 0.09125 0.23773 0.14054 1.17425 0.81404 0.71927 0.75241 0.85077 0.93071 0.87332 0.08108 0.25579 0.15503 1.17428 0.81377 0.74909 0.36519 0.88754 0.89394 0.84062 -0.07203 -0.06278 0.09100 1.17426 0.81380 0.74845 0.35909 0.90668 0.83247 0.88894 -0.13761 0.16211 -0.02220 1.17432 0.81368 0.75247 0.48699 0.88749 0.90894 0.82363 -0.07969 -0.03329 0.07174 1.17432 0.81369 0.75142 0.47954 0.92114 0.80319 0.89537 -0.19276 0.16949 -0.00228 1.17439 0.81403 0.76787 0.31232 0.84439 0.83780 0.89648 0.06431 -0.03492 -0.13874 1.17429 0.81379 0.75326 0.42884 0.89695 0.90215 0.83222 -0.19155 -0.05846 0.01071 1.17430 0.81380 0.75356 0.43236 0.92126 0.81612 0.89332 -0.33601 0.14175 -0.04322 1.17439 0.81381 0.76985 0.35958 0.80638 0.88150 0.87037 0.06218 0.01305 0.12799 1.17438 0.81377 0.77056 0.35655 0.85251 0.82637 0.87817 -0.01331 0.13684 0.00474 1.17433 0.81389 0.75344 0.54734 0.91896 0.89676 0.81968 0.14299 0.06525 0.24055 1.17432 0.81395 0.75106 0.52194 0.94823 0.80094 0.88891 0.17026 0.21268 0.10150 1.17435 0.81396 0.75289 0.55014 0.90516 0.90060 0.82172 0.20716 0.12981 0.20844 1.17435 0.81396 0.75287 0.55034 0.94568 0.79535 0.88724 0.18701 0.21111 0.13805 1.17428 0.81406 0.74341 0.53541 0.89663 0.91962 0.84084 0.11861 0.19614 0.20318 1.17429 0.81405 0.74460 0.54155 0.91060 0.83634 0.90858 0.06463 0.25538 0.19754 1.17428 0.81409 0.74582 0.50668 0.85722 0.91212 0.88591 0.24688 0.13168 0.11723 1.17429 0.81399 0.74988 0.51385 0.85000 0.89202 0.90884 0.18619 0.05365 0.21325 1.17435 0.81396 0.75270 0.54262 0.89244 0.91359 0.82420 0.16295 0.14187 0.23531 1.17435 0.81396 0.75359 0.54200 0.93327 0.79504 0.89996 0.16507 0.21868 0.14620 1.17438 0.81406 0.75406 0.52844 0.88862 0.92559 0.80880 0.02929 0.17844 0.17976 1.17438 0.81407 0.75303 0.53540 0.92017 0.79401 0.90919 -0.01864 0.22734 0.18276 1.17437 0.81412 0.75257 0.52369 0.89672 0.91598 0.81540 0.13732 0.06304 0.15710 1.17436 0.81413 0.75243 0.52380 0.92314 0.80304 0.90302 0.07243 0.20878 0.07676 1.17438 0.81408 0.75359 0.52592 0.81957 0.89598 0.90623 0.16635 0.04396 0.17268 1.17439 0.81408 0.75496 0.52165 0.82226 0.90229 0.89575 0.21779 0.09768 0.04107 1.17433 0.81418 0.74953 0.51750 0.83458 0.91030 0.89314 0.16903 0.16197 0.05294 0.49909 0.18117 0.51275 0.27941 0.50129 0.21578 0.51479 0.25710 0.51752 0.20434 0.51927 0.25358 0.51853 0.24138 0.51827 0.24147 0.51903 0.25909 0.51863 0.26068 0.52213 0.25367 0.52222 0.21913 0.52041 0.23853 0.51989 0.23761 0.51904 0.24874 0.51930 0.24979 0.51998 0.25009 0.51971 0.24856 0.52083 0.25864 0.52023 0.25599 0.52151 0.25209 0.48410 0.15809 0.48249 0.15821 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.446677 -0.450407 -0.155904 -0.634726 -0.606683 0.319390 0.273996 0.193708 0.186865 0.462076 0.437802 0.432766 0.120901 0.199418 -0.373206 -0.383791 -0.464232 -0.455950 -0.442178 -0.447548 -0.391910 -0.355953 -0.453992 -0.442126 -0.281440 -0.291700 -0.250302 -0.251881 -0.272749 -0.241903 -0.277509 0.319734 0.207842 0.282938 0.228108 0.278136 0.227151 0.240096 0.240259 0.221877 0.220694 0.224201 0.258646 0.241061 0.242505 0.232218 0.230909 0.229931 0.231723 0.220531 0.223780 0.226395 0.357807 0.359302 0.00000 -9.92754 -9.92565 -9.91964 -9.91792 -9.91533 -9.91488 -9.91390 -9.91318 -9.91281 -9.91230 -9.91203 -9.91079 -9.90982 -9.90531 -9.90491 -9.90292 -9.90280 -9.90250 -9.90086 -9.90033 -9.89487 -9.88563 -9.88372 -9.88034 -9.87682 -9.87534 -0.97320 -0.97189 -0.84980 -0.79399 -0.79165 -0.74771 -0.74478 -0.74147 -0.71656 -0.70616 -0.67002 -0.66848 -0.66625 -0.66405 -0.65275 -0.64547 -0.62566 -0.58933 -0.56883 -0.56658 -0.56183 -0.55941 -0.53262 -0.53050 -0.51826 -0.50014 -0.49811 -0.49541 -0.46614 -0.46247 -0.45711 -0.44912 -0.44396 -0.42026 -0.41836 -0.41703 -0.41115 -0.40253 -0.39353 -0.38917 -0.38594 -0.37904 -0.37502 -0.37270 -0.37146 -0.36683 -0.36257 -0.35928 -0.35333 -0.34961 -0.34771 -0.34638 -0.33344 -0.32654 -0.32550 -0.32011 -0.31092 -0.30986 -0.30803 -0.30356 -0.29708 -0.29644 -0.28820 -0.28399 -0.27797 -0.27111 -0.27091 -0.24632 -0.24405 -0.23157 -0.21105 -0.21061 -0.20348 -0.18509 -0.18208 -0.14467 -0.07038 -0.06760 -0.03597 -0.03488 -0.01632 -0.01071 -0.00617 0.00101 0.02616 0.03194 0.05050 0.05273 0.08164 0.08913 0.09701 0.10466 0.10980 0.11383 0.11708 0.12190 0.12422 0.12504 0.12952 0.13034 0.13390 0.13672 0.14386 0.14634 0.14895 0.15042 0.15413 0.15711 0.16124 0.16247 0.17429 0.17975 0.18277 0.18511 0.19052 0.19921 0.20568 0.20799 0.20929 0.22084 0.22316 0.22796 0.23267 0.24006 0.24092 0.24595 0.24864 0.25093 0.25592 0.25785 0.26630 0.26723 0.27102 0.27742 0.28528 0.28960 0.29211 0.29877 0.30367 0.30423 0.30929 0.31333 0.31519 0.32012 0.32608 0.32854 0.33515 0.34013 0.34106 0.34777 0.34948 0.35297 0.35776 0.35933 0.36069 0.36339 0.36611 0.37206 0.37256 0.37536 0.37617 0.38030 0.38528 0.38621 0.38689 0.39335 0.39599 0.39844 0.40379 0.40436 0.40646 0.41159 0.41244 0.41462 0.41908 0.42342 0.42664 0.43453 0.43588 0.43649 0.43899 0.44482 0.44678 0.45087 0.45435 0.45982 0.46537 0.47186 0.47461 0.48720 0.49092 0.49374 0.50753 0.51152 0.52365 0.52833 0.53131 0.53589 0.54427 0.55915 0.57282 0.57694 0.57997 0.58046 0.58750 0.59531 0.60774 0.60930 0.61568 0.61950 0.62507 0.63302 0.63754 0.64503 0.65285 0.66124 0.66202 0.67554 0.68176 0.69401 0.70123 0.70599 0.71462 0.72077 0.72638 0.73115 0.73692 0.75440 0.75941 0.77897 0.78360 0.78714 0.82316 0.82816 0.83369 0.84576 0.86049 0.86859 0.88645 0.89928 0.91669 0.92812 0.94243 0.94423 0.94724 0.95397 0.95710 0.97083 0.97669 0.98299 0.99305 0.99538 1.00194 1.00339 1.00951 1.01802 1.02809 1.03202 1.04763 1.08258 1.09486 1.12308 1.13260 1.14602 1.14699 1.15201 1.16404 1.16811 1.18091 1.18729 1.19666 1.22484 1.23321 1.23434 1.25466 1.26672 1.28032 1.28829 1.29300 1.32605 1.35425 1.36219 1.38986 1.40717 1.41623 1.42480 1.45020 1.49183 1.50851 1.53211 1.55794 1.64076 1.74062 1.78298 22.27477 22.30502 22.34670 22.47827 22.48010 22.57172 22.57566 22.57952 22.58346 22.58914 22.59189 22.61274 22.61897 22.66005 22.66657 22.68141 22.68237 22.69169 22.70522 22.70936 22.72250 22.74312 22.74961 22.77291 22.78501 22.80435 22.80762 22.81143 31.60843 41.52271 41.53632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 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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 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1.6584424,1.4952619,-3.1537043,0.5207035,6.4287862,-4.1629617 C01 [X(C28H23N1O2)] -0.168505 1.5281192 0.2762638 @ -0.000023996 0.000010282 -0.000005750 0.000024172 -0.000009024 -0.000022967 -0.000018731 0.000059286 0.000017789 -0.000020043 -0.000026852 -0.000001979 0.000028278 -0.000024795 -0.000010823 -0.000016014 0.000047421 -0.000014197 0.000002752 0.000010224 -0.000046073 0.000002867 -0.000019461 -0.000008690 0.000008307 -0.000014134 0.000016380 0.000025098 0.000018793 0.000018625 0.000002325 0.000014402 0.000000061 -0.000017576 -0.000006797 0.000006556 0.000037354 -0.000021130 0.000015773 0.000009445 -0.000021365 0.000026284 0.000000508 -0.000000508 0.000001519 -0.000005650 -0.000002614 -0.000000286 0.000001474 -0.000012223 -0.000005254 -0.000000913 -0.000003907 -0.000002582 -0.000016999 0.000023580 -0.000009601 -0.000004622 -0.000001171 0.000002358 0.000000072 -0.000008737 -0.000013866 -0.000029039 -0.000045268 0.000001152 0.000001941 0.000010128 0.000000587 -0.000000746 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0.000001807 -0.000005734 0.000003793 -0.000003515 -0.000005501 0.000005419 0.000000575 0.000008977 -0.000011115 -0.000006741 0.000007921 0.000000916 382.3050999999997 AuxInfo=1/0/N:31,29,30,27,28,25,26,23,24,21,22,15,16,17,18,19,20,4,5,11,12,10,8,9,6,7,13,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:54OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s1s6;s2s7;s8;s9;s11;s12;s13s17;s14s18;s10;s10;s11;s12;s15;s16;s23s25;s24s26;s21;s22;s29s30;s4;s4;s5;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241472 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C28H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.3050999999997 0 1 AuxInfo=1/0/N:31,29,30,27,28,25,26,23,24,21,22,15,16,17,18,19,20,4,5,11,12,10,8,9,6,7,13,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:54OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s1s6;s2s7;s8;s9;s11;s12;s13s17;s14s18;s10;s10;s11;s12;s15;s16;s23s25;s24s26;s21;s22;s29s30;s4;s4;s5;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27772.inp" -scrdir="/scratch/" chk=000241472-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 000241472 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000044 0.089631 0.023559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2874.5886237308 356 836 356 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C28H23NO2 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 0 382.3050999999997 AuxInfo=1/0/N:31,29,30,27,28,25,26,23,24,21,22,15,16,17,18,19,20,4,5,11,12,10,8,9,6,7,13,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:54OONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s3;s8;s9;s1s6;s2s7;s8;s9;s11;s12;s13s17;s14s18;s10;s10;s11;s12;s15;s16;s23s25;s24s26;s21;s22;s29s30;s4;s4;s5;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2129198 0.0999652 0.0894767 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= 27028 NPrTT= 139321 LenC2= 22718 LenP2D= 69220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.08D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 339 340 340 342 342 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1283.85436413924 -1284.00781548614 -0.153451346899 -1284.21168312976 -0.203867643615 -1284.21415185928 -0.002468729526 -1284.27086817416 -0.056716314875 -1284.27483221700 -0.003964042843 -1284.27510435145 -0.000272134454 -1284.27519649134 -0.000092139884 -1284.27504850009 0.000147991253 -1284.27509175115 -0.000043251063 -1284.27508785249 0.000003898654 -1284.27509250140 -0.000004648902 -1284.27509263135 -0.000000129954 -1284.27509263262 -0.000000001271 -1284.27509263328 -0.000000000654 -1284.27509263317 0.000000000105 -1284.27509263321 -0.000000000038 -1284.27509263 17 1.277698704480e+03 -8.737786308227e+03 3.301223887383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403726 IEndB= 403726 NGot= 939524096 MDV= 939264103 LenX= 939264103 LenY= 939136926 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523196 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= 720000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 8.23D+02 1.21D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 2.00D+02 2.19D+00. 162 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 9.06D-01 7.57D-02. 162 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 3.84D-04 1.01D-03. 117 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 1.50D-07 3.15D-05. 16 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 2.24D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 8.58D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 784 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.548 3.184 323.940 -8.068 18.883 301.953 623.526 12.040 667.468 -21.433 75.973 689.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15444.700S 2018-01-16T01:33:27.000+01:00 -18.79629 -18.79374 -14.00116 -9.96857 -9.96696 -9.92754 -9.92566 -9.91963 -9.91793 -9.91532 -9.91487 -9.91389 -9.91319 -9.91282 -9.91231 -9.91204 -9.91079 -9.90981 -9.90530 -9.90491 -9.90292 -9.90280 -9.90250 -9.90087 -9.90033 -9.89487 -9.88564 -9.88372 -9.88034 -9.87682 -9.87535 -0.97320 -0.97189 -0.84980 -0.79400 -0.79166 -0.74772 -0.74479 -0.74148 -0.71656 -0.70616 -0.67002 -0.66848 -0.66625 -0.66405 -0.65275 -0.64546 -0.62566 -0.58933 -0.56883 -0.56657 -0.56183 -0.55942 -0.53262 -0.53050 -0.51826 -0.50014 -0.49811 -0.49541 -0.46614 -0.46248 -0.45711 -0.44912 -0.44397 -0.42026 -0.41836 -0.41704 -0.41115 -0.40252 -0.39353 -0.38917 -0.38594 -0.37904 -0.37502 -0.37270 -0.37145 -0.36682 -0.36257 -0.35928 -0.35333 -0.34961 -0.34771 -0.34638 -0.33344 -0.32654 -0.32549 -0.32011 -0.31092 -0.30986 -0.30803 -0.30357 -0.29708 -0.29644 -0.28820 -0.28399 -0.27797 -0.27111 -0.27091 -0.24632 -0.24405 -0.23157 -0.21105 -0.21061 -0.20348 -0.18509 -0.18208 -0.14467 -0.07038 -0.06760 -0.03597 -0.03488 -0.01633 -0.01071 -0.00616 0.00102 0.02616 0.03194 0.05050 0.05273 0.08165 0.08911 0.09701 0.10466 0.10979 0.11382 0.11707 0.12191 0.12422 0.12505 0.12952 0.13034 0.13389 0.13672 0.14386 0.14634 0.14895 0.15042 0.15412 0.15712 0.16124 0.16247 0.17430 0.17976 0.18278 0.18510 0.19052 0.19921 0.20569 0.20800 0.20929 0.22087 0.22317 0.22800 0.23267 0.24008 0.24092 0.24595 0.24866 0.25094 0.25594 0.25787 0.26631 0.26729 0.27097 0.27741 0.28525 0.28960 0.29211 0.29880 0.30368 0.30424 0.30929 0.31333 0.31518 0.32011 0.32610 0.32854 0.33515 0.34014 0.34107 0.34775 0.34943 0.35296 0.35775 0.35935 0.36070 0.36340 0.36613 0.37207 0.37256 0.37538 0.37617 0.38028 0.38528 0.38623 0.38688 0.39333 0.39601 0.39845 0.40376 0.40435 0.40647 0.41161 0.41243 0.41461 0.41907 0.42341 0.42666 0.43453 0.43587 0.43651 0.43900 0.44484 0.44676 0.45088 0.45436 0.45980 0.46537 0.47185 0.47459 0.48725 0.49092 0.49376 0.50753 0.51153 0.52362 0.52832 0.53132 0.53586 0.54427 0.55916 0.57281 0.57689 0.57997 0.58044 0.58749 0.59533 0.60772 0.60927 0.61567 0.61952 0.62506 0.63302 0.63753 0.64502 0.65286 0.66121 0.66207 0.67555 0.68175 0.69399 0.70122 0.70599 0.71463 0.72075 0.72640 0.73114 0.73691 0.75440 0.75944 0.77898 0.78362 0.78718 0.82316 0.82816 0.83370 0.84573 0.86049 0.86858 0.88644 0.89928 0.91668 0.92811 0.94243 0.94420 0.94725 0.95397 0.95709 0.97083 0.97670 0.98298 0.99309 0.99539 1.00193 1.00340 1.00952 1.01801 1.02809 1.03202 1.04762 1.08259 1.09487 1.12310 1.13260 1.14603 1.14698 1.15205 1.16406 1.16809 1.18094 1.18727 1.19666 1.22482 1.23322 1.23434 1.25463 1.26673 1.28033 1.28827 1.29298 1.32605 1.35425 1.36221 1.38986 1.40717 1.41625 1.42479 1.45021 1.49182 1.50852 1.53208 1.55792 1.64077 1.74063 1.78299 22.27476 22.30502 22.34670 22.47827 22.48010 22.57172 22.57566 22.57952 22.58346 22.58913 22.59188 22.61274 22.61897 22.66005 22.66656 22.68141 22.68237 22.69168 22.70522 22.70936 22.72249 22.74311 22.74961 22.77291 22.78501 22.80435 22.80761 22.81143 31.60844 41.52271 41.53632 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.442927 -0.436714 -0.166468 -0.609041 -0.551727 0.264209 0.263260 0.214325 0.195291 0.467778 0.434301 0.439618 0.118774 0.166420 -0.374116 -0.408577 -0.468934 -0.463394 -0.423070 -0.424865 -0.402694 -0.356349 -0.451344 -0.439682 -0.273240 -0.270503 -0.249188 -0.253205 -0.239161 -0.239995 -0.283033 0.301568 0.220373 0.265972 0.230424 0.276116 0.234442 0.238627 0.238333 0.214976 0.213971 0.221639 0.249934 0.238908 0.239487 0.231142 0.226352 0.227359 0.228779 0.214230 0.217672 0.221313 0.356520 0.356115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.086407 -0.080600 -0.166468 -0.087100 -0.055330 0.264209 0.263260 0.214325 0.195291 0.467778 0.434301 0.439618 0.118774 0.166420 -0.098001 -0.174135 -0.230307 -0.225061 -0.208094 -0.210894 -0.181056 -0.106415 -0.212437 -0.200194 -0.042097 -0.044151 -0.021828 -0.024426 -0.024931 -0.022323 -0.061720 0.00000 6.94514300e-02 -1.51041741e+00 -3.91910748e-01 3.51548017e+02 3.18415649e+00 3.23939714e+02 -8.06799706e+00 1.88833169e+01 3.01953461e+02 -0.0006 0.0004 0.0008 1.8091 2.7345 6.3959 12.5911 23.1645 26.8489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2108 23.0707 26.7823 33.7965 50.2957 63.8618 79.0808 90.8468 101.8301 127.6216 135.4257 162.2419 183.4098 188.9467 220.5030 223.1727 266.3641 287.3330 297.3579 308.8595 312.5315 320.5913 337.2611 359.3768 369.4557 410.3405 413.2427 415.5833 427.4267 428.4329 453.4263 467.7773 476.3226 510.7448 515.0827 517.5031 523.4555 530.9633 531.8655 552.5567 568.9099 601.7103 614.2679 628.2573 658.6106 666.7105 688.3957 693.2050 701.6170 718.8058 737.3663 745.2254 751.2585 753.2623 757.5810 786.0083 789.6323 804.7885 806.8582 810.3471 841.7233 855.2963 862.1087 870.9102 878.9455 880.5159 891.5611 935.2102 938.9433 951.4297 961.1241 964.8565 969.6571 970.5851 975.6711 981.8485 987.9555 996.5348 1023.9537 1031.8468 1035.0352 1046.0027 1049.2556 1053.6650 1088.1203 1139.8372 1146.9147 1155.6906 1163.3217 1166.6350 1170.6375 1175.6103 1176.9273 1199.2840 1199.5468 1211.4463 1229.0744 1234.1654 1238.4189 1244.4621 1251.6897 1268.5758 1278.6832 1285.4976 1331.2402 1332.1957 1352.1888 1368.1824 1372.3105 1379.6571 1397.8088 1403.7609 1405.6608 1424.7923 1426.5648 1434.7300 1435.8244 1447.8194 1468.2687 1469.6240 1473.7147 1489.0547 1507.7792 1517.5523 1517.9989 1572.7368 1589.3672 1590.3854 1608.4859 1610.4226 1617.3282 1635.0827 1636.5189 2993.1392 3035.0424 3047.3084 3095.9703 3106.9318 3107.5027 3117.4433 3118.7062 3119.3382 3125.1575 3130.4143 3134.5043 3141.5851 3143.0549 3149.2510 3149.5593 3153.9482 3161.1044 3163.5799 3168.0912 3177.5599 3578.5493 3586.4654 6.0321 5.5005 5.1099 5.4555 4.7564 3.9060 4.9937 5.5081 6.1286 4.5594 4.5614 4.6897 4.9003 4.7969 4.4563 4.3230 2.5238 3.6090 4.1478 1.4275 1.7138 1.6803 4.6000 4.4224 2.6246 2.9747 3.3029 3.3723 6.9903 6.7280 4.2564 3.4893 3.7564 3.3189 3.6131 4.7114 4.2546 3.4635 3.5098 4.1196 4.5278 4.6433 6.3014 4.6092 3.9645 4.3752 1.9096 5.2033 4.8980 5.3135 4.1934 4.2286 1.9279 1.3781 1.3383 3.2942 3.1867 1.4336 1.4140 1.3915 3.6660 4.9017 1.5187 1.6567 1.9085 2.7590 3.1301 1.3402 1.3447 1.3666 2.2677 1.8555 1.4324 1.3959 4.3943 2.6727 1.3482 1.3331 2.9140 2.1985 2.2400 3.0875 2.7031 2.6551 1.7990 1.7282 1.4838 1.7269 1.1937 1.2587 1.1044 1.1658 1.1372 1.4728 1.1578 1.5112 1.8274 1.7785 3.3611 3.8404 1.5338 1.8235 1.5639 1.5167 1.4998 1.5849 1.5219 2.1883 1.9178 4.2688 1.8215 2.9063 3.2206 3.2839 3.8161 3.1563 3.1532 2.6240 1.9554 2.2816 1.4468 1.3151 1.9043 3.7143 3.6319 5.8282 7.6205 7.6775 5.6780 5.6438 6.0296 6.6351 6.6720 1.0619 1.0606 1.0976 1.1002 1.0876 1.0877 1.0844 1.0868 1.0865 1.0890 1.0880 1.0895 1.0964 1.0964 1.0934 1.0918 1.0951 1.0972 1.0999 1.0984 1.0942 1.0660 1.0661 0.0005 0.0017 0.0022 0.0037 0.0071 0.0094 0.0184 0.0268 0.0374 0.0438 0.0493 0.0727 0.0971 0.1009 0.1277 0.1269 0.1055 0.1756 0.2161 0.0802 0.0986 0.1017 0.3083 0.3365 0.2111 0.2951 0.3323 0.3432 0.7524 0.7276 0.5156 0.4498 0.5021 0.5101 0.5648 0.7434 0.6869 0.5753 0.5850 0.7411 0.8634 0.9905 1.4009 1.0719 1.0132 1.1458 0.5332 1.4732 1.4206 1.6175 1.3433 1.3836 0.6411 0.4607 0.4525 1.1991 1.1707 0.5471 0.5424 0.5383 1.5303 2.1126 0.6651 0.7403 0.8687 1.2603 1.4659 0.6906 0.6985 0.7289 1.2343 1.0177 0.7935 0.7748 2.4646 1.5181 0.7753 0.7800 1.8001 1.3791 1.4138 1.9903 1.7534 1.7368 1.2550 1.3229 1.1500 1.3589 0.9518 1.0093 0.8917 0.9493 0.9281 1.2481 0.9815 1.3067 1.6264 1.5961 3.0371 3.5042 1.4158 1.7289 1.5066 1.4767 1.5660 1.6573 1.6395 2.4135 2.1279 4.7873 2.0969 3.3743 3.7493 3.9277 4.5757 3.8280 3.8300 3.2407 2.4837 2.9033 1.8514 1.7180 2.5507 5.0398 4.9309 8.4936 11.3418 11.4413 8.6553 8.6239 9.2926 10.4515 10.5281 5.6054 5.7559 6.0050 6.2131 6.1854 6.1882 6.2092 6.2278 6.2289 6.2666 6.2818 6.3070 6.3754 6.3814 6.3892 6.3811 6.4181 6.4599 6.4857 6.4953 6.5094 8.0429 8.0795 0.0745 0.3231 0.7723 0.3146 0.0972 0.1099 0.3338 0.6453 0.1691 1.1021 0.3509 0.5131 3.7626 2.3510 12.7532 9.1201 3.6894 5.1569 10.9026 82.9559 36.4011 71.1150 4.6899 2.0236 13.3500 0.3138 5.6847 2.2384 1.9332 2.8873 11.4376 14.6872 8.6012 5.0074 6.3752 5.6266 6.4849 1.2430 0.4993 5.1811 9.9332 6.1960 0.6181 2.9250 0.2502 8.1633 44.7817 11.4282 0.9859 9.1864 6.3359 12.7452 56.5995 41.1078 15.1149 7.6709 9.7041 53.1017 66.3181 42.2735 7.2823 8.4170 7.0119 2.5794 0.3766 7.9929 6.1861 1.2467 1.5572 0.4353 30.2217 38.1171 7.6779 9.4222 21.9162 82.3957 1.6493 1.5668 25.5931 11.5928 5.9688 34.5921 3.4798 62.8997 4.9349 10.5159 38.2501 45.5829 19.2346 59.3780 17.5441 1.1784 4.2265 11.8615 8.3940 36.4621 34.9607 31.8235 86.3442 93.5438 58.7154 9.0274 2.7551 14.5262 23.6278 37.1093 6.7832 22.2303 9.0947 8.9815 14.3704 7.4592 10.9268 15.2347 5.5239 6.4359 7.3018 0.2944 7.4925 5.9631 13.6044 70.9160 108.6248 34.3024 41.8647 9.5436 5.9963 6.2586 17.3716 7.6548 166.5015 27.6245 40.5815 34.2110 19.6378 2.3109 4.3019 13.5091 12.1642 8.9754 2.8944 4.2133 14.9345 4.8635 15.8489 27.6032 20.0923 48.9241 35.5534 21.7287 27.3555 27.1561 19.2351 3.2374 42.8783 42.3377 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.08 -0.06 0.21 0.01 0.03 -0.02 0.02 -0.04 0.03 0.01 -0.04 0.04 0.04 -0.05 0.00 0.00 -0.01 0.05 0.04 -0.01 -0.02 -0.05 0.02 -0.03 0.05 -0.02 -0.04 0.00 -0.04 0.06 -0.08 0.05 -0.04 0.05 0.02 -0.06 0.03 -0.02 0.12 0.02 0.03 -0.03 -0.07 0.03 -0.10 0.07 -0.07 -0.03 -0.05 0.04 0.03 0.03 0.07 -0.07 0.00 0.01 0.11 0.02 0.07 -0.06 -0.01 -0.02 0.08 0.00 -0.05 0.07 -0.13 0.09 -0.13 0.07 0.01 -0.08 -0.12 0.07 -0.18 0.09 -0.07 -0.04 -0.15 0.10 -0.19 0.08 -0.03 -0.07 -0.03 -0.02 0.11 -0.02 -0.04 0.10 -0.03 -0.03 0.12 0.01 -0.06 0.06 0.03 -0.05 0.02 0.06 -0.05 -0.02 0.05 -0.08 0.01 -0.05 0.01 -0.08 0.08 -0.10 -0.01 -0.07 0.06 0.02 0.03 0.10 -0.09 0.03 0.00 0.17 0.01 0.10 -0.07 -0.01 -0.01 0.08 0.00 -0.06 0.06 -0.15 0.11 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