Gaussian 09 GINC-KIMIK2119 CBGUSER 000131847 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.2932999999997 0 1 AuxInfo=1/0/N:27,21,18,19,15,16,22,23,25,26,12,11,13,10,20,24,9,14,17,6,7,8,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,24.1,25.1,26.1/rA:51SO1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s6;s5s9;s5;s6s11;s7s9;s5;s14;s14;s2s7;s15;s16;s17;s18s19;s20;s20;s8;s22s24;s23s24;s1;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s7;s15;s16;s18;s19;s21;s22;s23;s25;s26;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25274.inp" -scrdir="/scratch/" chk=000131847.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131847 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 3 4 8 27 17 10 11 14 9 12 35 13 17 38 24 48 10 13 28 29 30 12 31 32 33 34 36 37 15 16 18 39 19 40 20 21 41 21 42 22 23 43 25 44 26 45 25 26 46 47 49 50 51 1.4511 1.4494 1.7221 1.7789 1.2282 1.4679 1.4685 1.3994 1.467 1.4616 1.0197 1.4312 1.3934 1.0141 1.4278 1.029 1.5362 1.5275 1.0992 1.0981 1.0971 1.5276 1.0976 1.0961 1.0955 1.0972 1.0965 1.0963 1.4091 1.4091 1.395 1.0877 1.3949 1.0871 1.4857 1.3948 1.086 1.395 1.0861 1.3794 1.3794 1.086 1.3949 1.0859 1.3949 1.0849 1.3949 1.3948 1.087 1.087 1.0916 1.0911 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 10 10 11 9 9 12 13 13 17 1 1 24 6 6 6 10 10 13 5 5 5 9 9 29 5 5 5 12 12 31 6 6 6 11 11 33 7 7 7 9 9 36 5 5 15 14 14 18 14 14 19 2 2 7 15 15 21 16 16 21 17 17 22 18 18 19 20 20 25 20 20 26 8 8 25 22 22 24 23 23 24 1 1 1 49 49 50 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 4 8 27 8 27 27 11 14 14 12 35 35 17 38 38 24 48 48 10 13 28 13 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 9 36 37 36 37 37 15 16 16 18 39 39 19 40 40 7 20 20 21 41 41 21 42 42 22 23 23 19 43 43 25 44 44 26 45 45 25 26 26 24 46 46 24 47 47 49 50 51 50 51 51 120.5489 108.4231 106.8625 110.949 107.8664 100.1797 115.7106 119.7433 117.984 110.3689 109.5823 109.2633 122.8896 116.5134 120.4739 118.1938 115.0958 113.8945 110.7791 109.1742 108.7842 110.581 108.7477 108.7279 110.4808 109.5376 109.4539 110.278 109.0534 107.9919 110.4377 109.1367 111.6924 110.1793 108.1744 107.1637 111.371 109.0269 109.9586 109.1455 110.2216 107.0056 111.0155 108.9215 107.3017 110.5675 111.2147 107.6912 120.9872 121.0016 118.0112 120.9986 120.3093 118.6876 120.9976 121.0987 117.8994 124.4238 119.2359 116.3304 119.9927 120.0095 119.9975 119.9952 120.0269 119.9777 118.8769 118.8633 122.2598 120.0047 119.9984 119.9969 118.8735 122.0391 119.0865 118.8707 123.3906 117.6975 119.9935 120.002 120.0045 119.993 119.3739 120.633 119.9985 119.1616 120.828 109.0416 109.3494 107.8662 111.2007 109.7178 109.5981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 27 27 3 3 3 4 4 4 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 12 12 12 35 35 35 9 9 9 35 35 35 17 17 17 38 38 38 13 13 38 38 1 1 48 48 6 6 6 13 13 13 28 28 28 6 6 6 10 10 10 28 28 28 5 5 5 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 39 39 14 14 40 40 2 2 7 7 15 15 41 41 16 16 42 42 17 17 23 23 17 17 22 22 20 20 44 44 20 20 45 45 8 8 26 26 8 8 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 8 8 8 8 8 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 24 24 24 24 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 24 48 24 48 24 48 49 50 51 49 50 51 49 50 51 9 29 30 9 29 30 12 31 32 12 31 32 15 16 15 16 10 13 28 10 13 28 11 33 34 11 33 34 9 36 37 9 36 37 2 20 2 20 25 26 25 26 5 29 30 5 29 30 5 29 30 7 36 37 7 36 37 7 36 37 6 33 34 6 33 34 6 33 34 18 39 18 39 19 40 19 40 21 41 21 41 21 42 21 42 22 23 22 23 19 43 19 43 18 43 18 43 25 44 25 44 26 45 26 45 24 46 24 46 24 47 24 47 22 46 22 46 23 47 23 47 -169.0328 51.6309 -34.5114 -173.8477 79.2239 -60.1124 -55.8304 -177.6113 63.2643 173.195 51.414 -67.7103 57.1203 -64.6606 176.215 -49.7478 71.9275 -169.8473 159.2159 -79.1088 39.1164 49.5612 -71.7022 169.9902 -158.8715 79.8651 -38.4426 -149.6069 30.3485 60.0023 -120.0424 -59.65 178.3434 59.8325 179.979 57.9725 -60.5385 59.832 -179.6717 -62.6474 -179.6058 -59.1095 57.9148 90.0028 -31.9712 -148.2826 -85.9763 152.0497 35.7383 -0.0055 -178.8456 175.8195 -3.0206 -109.3581 70.7229 30.4445 -149.4745 53.5284 -67.7086 173.868 174.7079 53.471 -64.9524 -65.9761 172.787 54.3636 -178.039 -57.0294 62.5627 59.8351 -179.1553 -59.5633 -59.4928 61.5167 -178.8912 -53.4553 -173.8819 68.8725 67.187 -53.2395 -170.4852 -175.969 63.6045 -53.6412 179.9572 0.7447 0.0006 -179.2119 -179.951 0.8189 0.0057 -179.2245 -0.0034 -179.8286 179.2216 -0.6035 -0.0091 -179.8355 179.245 -0.5814 -25.8728 154.0901 153.0308 -27.0063 0.0 -179.9982 179.8252 -0.1731 0.0062 -179.9956 179.8327 -0.1691 179.9627 -0.3824 0.0011 179.656 -179.9619 -2.35 -0.0004 177.6115 0.0006 179.8642 -179.6646 0.1989 -0.0022 178.7568 -177.7503 1.0087 -179.9222 0.216 -0.0031 -179.8649 179.9229 1.185 0.0039 -178.734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 306 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 18003 LenP2D= 53972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.88D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00187 0.00281 0.00413 0.00632 0.00784 0.00954 0.01060 0.01076 0.01301 0.01362 0.01535 0.01847 0.01921 0.01931 0.02014 0.02031 0.02052 0.02092 0.02115 0.02143 0.02154 0.02157 0.02157 0.02159 0.02170 0.02209 0.02231 0.02263 0.02282 0.02327 0.02368 0.02821 0.03026 0.04084 0.04369 0.04612 0.04731 0.04911 0.05032 0.05559 0.05604 0.05779 0.06238 0.06285 0.06406 0.06561 0.06684 0.07771 0.08625 0.08869 0.09100 0.09167 0.09219 0.09618 0.09833 0.10282 0.11087 0.12023 0.12275 0.13109 0.14243 0.14736 0.15152 0.15558 0.15733 0.15895 0.15956 0.15995 0.16000 0.16005 0.16022 0.16048 0.16141 0.16187 0.16268 0.16516 0.17931 0.19115 0.19726 0.21404 0.21960 0.21999 0.22141 0.22301 0.22698 0.22869 0.23040 0.23479 0.23988 0.24784 0.25662 0.26461 0.27731 0.28040 0.29553 0.30127 0.32480 0.32968 0.33248 0.33801 0.33916 0.33960 0.34036 0.34105 0.34162 0.34204 0.34234 0.34277 0.34605 0.34688 0.34738 0.35013 0.35131 0.35226 0.35270 0.35273 0.35297 0.35325 0.35419 0.35585 0.36082 0.37095 0.40204 0.40770 0.41267 0.41732 0.42656 0.43055 0.43700 0.43917 0.44331 0.44701 0.45771 0.45910 0.46407 0.46580 0.46827 0.46872 0.47933 0.48969 0.50929 0.53458 0.54695 0.59786 0.89315 0.92895 RFO step: Lambda=-3.14473860D-08. 1 2 3 0.00169741 0.00000150 0.00000000 0.00000083 0.00000002 0.00000002 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 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 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 3.08369 3.07437 3.84396 3.59236 2.40739 2.78558 2.80279 2.68165 2.79707 2.79811 1.94595 2.77837 2.62092 1.92594 2.68092 1.96848 2.92156 2.92595 2.10974 2.11235 2.08584 2.90503 2.10550 2.07921 2.08859 2.11047 2.08902 2.08842 2.70138 2.69954 2.66068 2.06861 2.66771 2.06697 2.84756 2.67528 2.07194 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1.70297 1.96964 2.08834 2.09323 1.95276 1.94539 1.95497 2.10846 2.07517 2.09889 1.99344 1.74965 1.94322 1.90547 1.89098 1.95599 1.93885 1.88366 1.88943 1.94379 1.94287 1.90083 1.89440 1.88341 1.89708 1.93161 1.91969 1.92053 1.89598 1.91080 1.88444 1.90275 1.90231 1.96406 1.90673 1.89392 1.89346 1.97810 1.87093 1.91100 1.89516 1.91269 1.89385 2.10602 2.12657 2.05017 2.11256 2.09681 2.07328 2.11117 2.10221 2.06945 2.11403 2.12114 2.04801 2.11215 2.07756 2.09338 2.11240 2.07734 2.09333 2.03968 2.16984 2.07350 2.06784 2.10697 2.10837 2.10763 2.05651 2.11880 2.11044 2.11530 2.05720 2.12356 2.07892 2.08003 2.09899 2.09738 2.08675 2.09474 2.10569 2.08274 1.86176 1.85272 1.84409 1.96108 1.96258 1.97046 -1.84654 0.23263 0.51716 2.59633 2.47087 -1.73315 -0.91849 -3.01311 1.17348 3.03868 0.94406 -1.15254 1.08317 -1.01146 -3.10805 -0.93595 1.18082 -3.01099 2.73522 -1.43120 0.66018 0.95332 -1.14180 3.06750 -2.71949 1.46858 -0.60531 -3.00939 0.10016 0.69929 -2.47436 -1.02939 3.14007 1.05652 3.04955 0.93583 -1.14773 1.05201 3.13193 -1.05007 -3.03216 -0.95224 1.14895 1.49801 -0.59276 -2.64388 -1.60451 2.58790 0.53678 -0.02555 3.11763 3.07644 -0.06357 1.96928 -1.21210 0.00315 3.10496 0.95119 -1.19362 3.03661 3.03551 0.89070 -1.16225 -1.17892 2.95945 0.90650 -2.97755 -0.90066 1.16528 1.21267 -2.99362 -0.92768 -0.85259 1.22430 -2.99295 -0.98659 -3.06376 1.15807 1.12266 -0.95451 -3.01586 -3.10651 1.09950 -0.96185 3.10865 0.00301 -0.00225 -3.10790 -3.09857 0.07190 0.01195 -3.10076 -0.00644 -3.13282 3.09968 -0.02670 -0.01323 -3.13883 3.10001 -0.02559 -0.20543 2.91660 2.93458 -0.22658 0.00544 -3.13719 3.13169 -0.01094 0.00432 -3.13624 3.12977 -0.01079 3.12705 0.00889 0.00389 -3.11427 3.13210 -0.03389 -0.02941 3.08779 0.03419 -3.11979 -3.13168 -0.00247 0.01653 -3.13249 -3.10145 0.03271 3.05497 -0.07431 -0.04681 3.10710 -3.08127 0.06765 0.02154 -3.11272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.008743 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034456e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 3 4 8 27 17 10 11 14 9 12 35 13 17 38 24 48 10 13 28 29 30 12 31 32 33 34 36 37 15 16 18 39 19 40 20 21 41 21 42 22 23 43 25 44 26 45 25 26 46 47 49 50 51 1.6318 1.6269 2.0341 1.901 1.2739 1.4741 1.4832 1.4191 1.4801 1.4807 1.0298 1.4702 1.3869 1.0192 1.4187 1.0417 1.546 1.5483 1.1164 1.1178 1.1038 1.5373 1.1142 1.1003 1.1052 1.1168 1.1055 1.1051 1.4295 1.4285 1.408 1.0947 1.4117 1.0938 1.5069 1.4157 1.0964 1.4121 1.0966 1.42 1.4219 1.0949 1.4029 1.0945 1.4053 1.0963 1.4266 1.4241 1.0972 1.0932 1.098 1.0971 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 10 10 11 9 9 12 13 13 17 1 1 24 6 6 6 10 10 13 5 5 5 9 9 29 5 5 5 12 12 31 6 6 6 11 11 33 7 7 7 9 9 36 5 5 15 14 14 18 14 14 19 2 2 7 15 15 21 16 16 21 17 17 22 18 18 19 20 20 25 20 20 26 8 8 25 22 22 24 23 23 24 1 1 1 49 49 50 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 4 8 27 8 27 27 11 14 14 12 35 35 17 38 38 24 48 48 10 13 28 13 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 9 36 37 36 37 37 15 16 16 18 39 39 19 40 40 7 20 20 21 41 41 21 42 42 22 23 23 19 43 43 25 44 44 26 45 45 25 26 26 24 46 46 24 47 47 49 50 51 50 51 51 121.5277 110.6576 108.0786 108.2238 108.0949 97.5705 112.8571 119.6474 119.9232 111.883 111.4633 112.0101 120.8045 118.8986 120.2572 114.2202 100.2411 111.3439 109.166 108.3531 112.066 111.0909 107.929 108.2558 111.3688 111.3225 108.9063 108.532 107.9211 108.6957 110.6726 109.9927 110.0391 108.6314 109.4795 107.9688 109.0205 108.9946 112.5294 109.2468 108.513 108.4898 113.3316 107.1938 109.489 108.5864 109.5954 108.512 120.661 121.8459 117.469 121.0395 120.134 118.7951 120.9591 120.4468 118.5739 121.1235 121.5309 117.3455 121.0155 119.0377 119.941 121.0312 119.0248 119.9377 116.8661 124.3225 118.8022 118.4809 120.7199 120.7992 120.7595 117.8252 121.4013 120.919 121.194 117.8727 121.6698 119.1151 119.1763 120.2624 120.1716 119.5622 120.0202 120.6466 119.3317 106.6723 106.1575 105.6532 112.3654 112.4411 112.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 27 27 3 3 3 4 4 4 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 12 12 12 35 35 35 9 9 9 35 35 35 17 17 17 38 38 38 13 13 38 38 1 1 48 48 6 6 6 13 13 13 28 28 28 6 6 6 10 10 10 28 28 28 5 5 5 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 39 39 14 14 40 40 2 2 7 7 15 15 41 41 16 16 42 42 17 17 23 23 17 17 22 22 20 20 44 44 20 20 45 45 8 8 26 26 8 8 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 8 8 8 8 8 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 24 24 24 24 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 24 48 24 48 24 48 49 50 51 49 50 51 49 50 51 9 29 30 9 29 30 12 31 32 12 31 32 15 16 15 16 10 13 28 10 13 28 11 33 34 11 33 34 9 36 37 9 36 37 2 20 2 20 25 26 25 26 5 29 30 5 29 30 5 29 30 7 36 37 7 36 37 7 36 37 6 33 34 6 33 34 6 33 34 18 39 18 39 19 40 19 40 21 41 21 41 21 42 21 42 22 23 22 23 19 43 19 43 18 43 18 43 25 44 25 44 26 45 26 45 24 46 24 46 24 47 24 47 22 46 22 46 23 47 23 -105.7819 13.3504 29.6556 148.7879 141.595 -99.2727 -52.5335 -172.5542 67.3179 174.2033 54.1826 -65.9453 62.1592 -57.8615 -177.9894 -53.6315 67.6404 -172.5309 156.7341 -81.994 37.8347 54.6117 -65.4308 175.7438 -155.8465 84.1109 -34.7145 -172.3859 5.7859 40.1255 -141.7027 -58.9957 179.894 60.5131 174.7137 53.6033 -65.7776 60.2817 179.4527 -60.1563 -173.7261 -54.5552 65.8358 85.8166 -33.9734 -151.4939 -91.8995 148.3104 30.7899 -1.4526 178.6426 176.2326 -3.6722 112.8479 -69.4393 0.1986 177.9114 54.5135 -68.3726 174.0001 173.9421 51.0559 -66.5714 -67.5241 169.5897 51.9624 -170.5506 -51.5586 66.8189 69.5363 -171.4718 -53.0943 -48.8004 70.1915 -171.431 -56.5165 -175.5303 66.3603 64.3376 -54.6762 -172.7856 -177.9793 63.0069 -55.1024 178.1202 0.1836 -0.1295 -178.0661 -177.5429 4.1197 0.6847 -177.6527 -0.3693 -179.4969 177.5944 -1.5331 -0.7573 -179.8408 177.6106 -1.4729 -11.7918 167.0899 168.1126 -13.0058 0.3129 -179.7481 179.4326 -0.6283 0.2458 -179.6932 179.321 -0.618 179.1759 0.5196 0.2299 -178.4264 179.4438 -1.96 -1.6947 176.9015 1.9628 -178.7515 -179.4295 -0.1438 0.9492 -179.4902 -177.6923 1.8682 175.0181 -4.272 -2.6933 178.0166 -176.5278 3.9058 1.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.2932999999997 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6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.8026 0.7842 -2.8525 3.4643 -178.7213 -178.7887 -157.9519 3.7713 -19.4386 13.2407 -6.9007 -6.9680 13.8687 3.7713 -19.4386 13.2407 -309.6287 -12.1177 -0.3306 -104.0431 144.5252 -206.8574 -15.0922 8.2046 -12.6501 53.4736 -17579.6471 -5156.9842 -888.7399 964.3706 -651.5243 317.2037 112.1252 -10.1738 -0.3247 -3774.0628 -2665.7702 -1041.5137 242.6448 -30.3604 159.9801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2932999999997 AuxInfo=1/0/N:27,21,18,19,15,16,22,23,25,26,12,11,13,10,20,24,9,14,17,6,7,8,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,24.1,25.1,26.1/rA:51SO1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s6;s5s9;s5;s6s11;s7s9;s5;s14;s14;s2s7;s15;s16;s17;s18s19;s20;s20;s8;s22s24;s23s24;s1;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s7;s15;s16;s18;s19;s21;s22;s23;s25;s26;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2964499 0.0552681 0.0490535 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= 294 294 295 295 296 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 16816 LenP2D= 50382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.42D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 299 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1578.52388433232 -1578.68014376425 -0.156259431933 -1578.03153966384 0.648604100410 -1578.97217319497 -0.940633531129 -1579.06823803646 -0.096064841488 -1579.20876641329 -0.140528376833 -1579.29263455211 -0.083868138820 -1579.29700342865 -0.004368876545 -1579.29864212604 -0.001638697388 -1579.29871774036 -0.000075614322 -1579.29873649743 -0.000018757072 -1579.29874420981 -0.000007712376 -1579.29881280701 -0.000068597197 -1579.29881314030 -0.000000333288 -1579.29881324444 -0.000000104143 -1579.29881356883 -0.000000324393 -1579.29881361470 -0.000000045871 -1579.29881361673 -0.000000002024 -1579.29881361675 -0.000000000027 -1579.29881361683 -0.000000000076 -1579.29881362 20 1.575192439851e+03 -8.781138708906e+03 3.085551075606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349723. IVT= 342044 IEndB= 342044 NGot= 2818572288 MDV= 1397705294 LenX= 1397705294 LenY= 1397598577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.09190130e-01 3.08543059e-01 -1.12227399e+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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013523630 0.050949713 -0.102951199 -0.022403440 0.044058379 -0.039297746 0.165574906 -0.050273778 0.031320404 -0.131083416 -0.033238164 0.114644890 0.003856028 0.007667632 -0.015502998 -0.002300988 -0.001880375 0.012139543 0.022631709 -0.001476916 -0.004466455 -0.002865898 0.049312515 -0.004463757 -0.002345127 0.001982552 0.005185492 -0.010794907 -0.001829844 -0.003743634 0.004211632 0.006616049 -0.003954054 -0.010685113 0.002031157 0.000887851 -0.007629300 0.006599313 0.003744156 0.002255815 -0.003287460 0.003480973 -0.007638386 0.003294022 -0.008457190 0.007493846 0.001614872 0.008402085 0.006208386 -0.032477391 0.029659066 -0.004539262 0.000512795 -0.005139443 0.003803519 -0.003380565 0.003565099 -0.034548875 0.011793472 0.010181898 0.000655976 -0.017431233 0.001566980 0.015399742 -0.002335564 -0.020253979 0.018389816 -0.014937359 0.015600884 0.015847186 -0.005963641 0.004225268 -0.001546351 0.003620485 -0.013777233 -0.000327759 -0.003501792 0.019265967 -0.013474869 -0.018195688 -0.038153354 0.008185801 -0.004779408 -0.009754591 0.000744980 0.005863550 0.013542867 0.002397762 -0.003759099 -0.002413684 -0.005994881 0.003425833 0.009831690 0.000057914 -0.005497030 -0.002994854 -0.006607566 0.002795329 0.001663151 0.001378139 -0.006040453 -0.013433405 0.000796056 0.010831570 0.001405919 -0.000209675 0.005124796 -0.003646185 -0.007898291 0.001247973 0.004694981 0.004607074 -0.003964106 -0.000057506 -0.001048577 0.005323018 -0.003651511 0.001649693 0.005495415 0.003523565 -0.002504090 -0.002694473 -0.005633502 0.002627280 -0.003090187 0.005380101 0.000028084 -0.006833817 -0.000098562 -0.005586845 0.004770818 -0.001415181 -0.004237156 0.003014891 0.004142540 0.004391696 -0.001755232 -0.005393440 0.004570694 -0.002735821 0.001906433 0.003718574 -0.005042218 0.004763658 0.003267985 0.001326554 -0.003687207 -0.004627494 0.002744781 -0.001780100 -0.000328396 -0.005615870 -0.000604694 0.165574906 0.024762263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.39125123726 -1579.39126652225 -0.000015284988 -1579.39126283646 0.000003685793 -1579.39126663374 -0.000003797284 -1579.39126675180 -0.000000118057 -1579.39126676873 -0.000000016933 -1579.39126677361 -0.000000004879 -1579.39126677394 -0.000000000334 -1579.39126677395 -0.000000000011 -1579.39126677396 -0.000000000001 -1579.39126677 10 1.572544810065e+03 -8.548019341565e+03 2.971280488055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349723. IVT= 342044 IEndB= 342044 NGot= 2818572288 MDV= 1397705294 LenX= 1397705294 LenY= 1397598577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299748 -18.783291 -18.781585 -18.737830 -14.052559 -14.037653 -14.012479 -13.988432 -10.009438 -9.970181 -9.963429 -9.941508 -9.940142 -9.937912 -9.934455 -9.934231 -9.930902 -9.930283 -9.929450 -9.928907 -9.925763 -9.924296 -9.898885 -9.898577 -9.894615 -9.894561 -9.890382 -7.891767 -5.911944 -5.909917 -5.908406 -0.982135 -0.951758 -0.893613 -0.872474 -0.861601 -0.852557 -0.823830 -0.788667 -0.758190 -0.729547 -0.717267 -0.700818 -0.691736 -0.675338 -0.667776 -0.647279 -0.612719 -0.604899 -0.587285 -0.579546 -0.559455 -0.542752 -0.537897 -0.528809 -0.506884 -0.501023 -0.485190 -0.483100 -0.470797 -0.450987 -0.445855 -0.441381 -0.437483 -0.428568 -0.426186 -0.424906 -0.410637 -0.408411 -0.404539 -0.396287 -0.394239 -0.391192 -0.387542 -0.384733 -0.380661 -0.377032 -0.371728 -0.366700 -0.356238 -0.345402 -0.344016 -0.332559 -0.324703 -0.318421 -0.317733 -0.316066 -0.308432 -0.301839 -0.289151 -0.281458 -0.280333 -0.260131 -0.258844 -0.252352 -0.247688 -0.243413 -0.226086 -0.217553 -0.215761 -0.211325 -0.180884 -0.161526 -0.136102 -0.073217 -0.057682 -0.055384 -0.029982 -0.026433 -0.018223 0.003872 0.008835 0.031361 0.047914 0.059072 0.079008 0.082174 0.086309 0.091430 0.093692 0.094955 0.102866 0.108485 0.115200 0.120489 0.127321 0.128599 0.132326 0.136877 0.138259 0.139548 0.143119 0.144785 0.149771 0.151429 0.155926 0.156645 0.168245 0.172883 0.175824 0.180259 0.182606 0.186451 0.193402 0.199367 0.209246 0.214531 0.216104 0.222533 0.223108 0.229149 0.229733 0.230964 0.234363 0.250678 0.257813 0.261837 0.263577 0.269163 0.277314 0.280621 0.285635 0.293320 0.297091 0.299051 0.305469 0.314305 0.317154 0.318923 0.328930 0.338768 0.340421 0.341477 0.346981 0.351033 0.354223 0.356214 0.358232 0.366110 0.368286 0.376188 0.378542 0.379843 0.382319 0.387732 0.389611 0.396943 0.402118 0.405261 0.411076 0.415112 0.423155 0.427562 0.432974 0.436349 0.439419 0.448604 0.450607 0.459545 0.473358 0.474038 0.478368 0.483179 0.489363 0.492582 0.504200 0.507155 0.515017 0.519630 0.535305 0.540556 0.567588 0.575346 0.582075 0.592893 0.599368 0.607163 0.614578 0.620302 0.629526 0.634330 0.643036 0.655008 0.660218 0.660486 0.665924 0.680555 0.705882 0.711787 0.716495 0.722798 0.731965 0.736692 0.744090 0.768795 0.773471 0.793114 0.802502 0.812048 0.820566 0.831494 0.846050 0.849702 0.859208 0.867715 0.875259 0.894858 0.912931 0.919574 0.922709 0.937650 0.949217 0.957085 0.957530 0.973593 0.979413 0.982144 0.988763 1.000814 1.008242 1.023686 1.028575 1.035924 1.036308 1.046255 1.050919 1.063929 1.073182 1.081419 1.098245 1.109553 1.123046 1.142314 1.151975 1.181821 1.185158 1.198325 1.210508 1.241105 1.248647 1.276985 1.285799 1.304101 1.328482 1.338161 1.368697 1.404893 1.458011 1.463955 1.493397 1.514107 1.522038 1.553566 1.580341 1.730646 5.048639 5.054329 5.091414 7.247302 22.268542 22.309277 22.487683 22.494097 22.495297 22.542908 22.553432 22.564288 22.571328 22.574192 22.616674 22.626956 22.646881 22.648183 22.683000 22.690256 22.696674 22.760999 22.782059 31.483908 31.493051 31.510295 31.575912 41.392846 41.413644 41.567707 191.468006 121.098063 29.119037 29.119356 29.117615 22.047318 22.045482 22.047267 22.048852 15.956945 15.956422 15.954030 15.957675 15.957221 15.953730 15.954576 15.958126 15.954410 15.957026 15.954424 15.957562 15.958228 15.954163 15.955914 15.956130 15.954573 15.955255 15.956201 18.405579 17.467567 17.473862 17.476666 2.601470 2.422026 2.862523 1.717448 1.864504 2.091264 1.837983 1.598460 1.536151 1.855597 1.517135 1.621784 1.663310 1.644032 1.589339 1.643203 1.628505 2.314901 1.776360 1.475115 1.642807 1.591792 1.488430 1.526752 1.172951 1.333550 1.274020 1.376472 1.568057 1.209844 1.410242 1.862066 1.473865 1.304813 1.248025 1.283244 1.336851 1.343489 1.415682 1.260483 1.972066 1.487206 1.432843 1.331197 1.296218 1.443296 1.550870 1.219621 1.245217 1.331186 1.876141 1.306818 1.504321 1.135094 1.453810 1.265417 1.312105 1.407079 1.417249 1.662342 1.871370 2.096875 2.145470 2.220049 1.504698 1.271989 2.008739 1.132951 1.809160 2.343975 1.642505 1.560707 2.761648 2.151473 1.482085 2.791766 1.354604 2.544590 1.509546 2.622284 2.120437 1.410015 1.302887 1.276088 1.375762 1.224574 1.261148 1.355510 1.219633 1.795818 1.415180 1.388768 1.495258 1.311125 1.187970 1.169088 1.419269 1.235418 1.254541 1.276414 1.270059 1.362413 1.445234 1.322222 1.365311 1.394736 1.511106 1.567377 1.425513 1.457916 1.321575 1.440917 1.670969 1.486028 1.399758 1.384966 1.461488 1.547203 1.536486 1.552306 1.459866 1.454194 1.227215 1.531219 1.341657 1.452762 1.700124 1.761573 1.805286 1.688683 1.466067 1.679939 1.497346 1.565152 1.360216 1.501576 1.328985 1.733078 1.719537 1.894676 1.950338 1.759028 1.432765 1.763409 1.636967 1.819405 1.877908 1.739571 1.781115 1.718873 1.979253 1.992207 1.840387 2.006669 1.744256 1.662789 2.128219 1.870196 2.003427 2.084761 1.814562 2.336535 2.116018 2.197738 1.974851 2.254527 2.436967 1.981684 2.185271 1.990015 1.891744 2.130989 2.394514 1.907209 2.279380 2.215496 2.218146 2.443823 2.010351 2.008047 2.629651 2.129392 2.235237 2.512603 3.047635 2.580486 2.335169 2.150643 2.831120 3.156414 2.073779 2.186015 2.508463 1.966806 1.873789 2.344296 2.437151 2.567479 2.612642 2.757289 2.331504 2.485093 2.364174 2.612335 2.501731 2.642165 2.594858 2.719076 2.597565 2.629605 2.728348 2.749551 2.610283 2.838908 2.755853 2.836604 2.896476 2.865810 2.812576 2.887844 2.935842 2.815851 2.866892 2.910558 2.818620 2.863459 2.812041 2.935604 2.911856 2.768622 3.021339 2.948175 2.887340 2.928747 2.773584 2.777121 2.765140 2.806663 2.789692 2.741635 2.681070 2.750506 2.575847 2.656659 2.712566 2.692082 2.784029 2.719261 2.759118 3.045612 2.884400 2.769424 3.245574 2.751099 4.652128 3.739172 3.304744 3.660779 2.906901 3.560875 4.023705 3.560888 4.180969 5.064293 13.877665 13.866137 13.816312 29.676209 57.411487 57.409539 57.409461 57.409743 57.397334 57.411507 57.406810 57.406119 57.401592 57.407656 57.396298 57.380285 57.390892 57.390461 57.391359 57.395692 57.398426 57.381790 57.380998 80.067892 80.072936 80.072600 80.069908 105.857760 105.855513 105.843643 495.221452 1.572544810065D+03 PT34603.500S 2017-07-16T00:49:28.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74092 1.22757 0.97473 1.00718 1.15865 0.37824 1.80087 1.79773 1.80039 0.20719 0.20913 0.20836 0.76136 0.71963 0.75191 0.20760 0.46692 0.39873 1.13243 0.85926 0.96845 0.84580 1.27824 1.05897 1.07403 0.42341 0.30102 0.29856 1.13256 0.85903 0.95999 1.01847 0.98154 1.18136 1.23947 0.28422 0.43093 0.46595 1.13256 0.85902 0.96136 1.01708 1.07979 1.18173 1.14153 0.34959 0.43963 0.38367 1.15907 0.83115 0.80408 0.73973 0.94217 0.94091 1.22244 0.08107 0.08191 0.39635 1.15936 0.83093 0.83505 0.78348 0.93088 0.93251 1.18923 0.09367 0.12423 0.41753 1.15911 0.83119 0.82197 0.69343 0.99945 1.07461 1.05889 0.17668 0.30431 0.25108 1.15925 0.83094 0.81408 0.86578 1.00169 0.92133 1.16938 0.23741 0.20672 0.50165 1.17431 0.81399 0.73242 0.55017 0.82169 0.86219 0.92947 -0.02493 0.04271 0.16304 1.17427 0.81414 0.73260 0.62222 0.86705 0.88320 0.90703 0.15194 0.10475 0.17208 1.17428 0.81416 0.73436 0.61592 0.82191 0.87728 0.95465 0.11053 0.07386 0.19149 1.17427 0.81419 0.73337 0.61166 0.88572 0.87843 0.89570 0.14594 0.12160 0.18392 1.17423 0.81417 0.73092 0.65520 0.79830 0.92564 0.94996 0.06981 0.17216 0.21719 1.17436 0.81402 0.76639 0.29449 0.83930 0.84408 0.90792 0.13533 -0.12419 -0.10706 1.17433 0.81405 0.75122 0.51807 0.82345 0.92822 0.88657 0.24641 0.09512 0.17198 1.17432 0.81407 0.75017 0.51882 0.83065 0.92863 0.88588 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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0.000004167 0.000013048 -0.000004618 -0.000000460 -0.000001875 0.000006375 -0.000000017 -0.000000183 -0.000000876 -0.000001731 -0.000002301 0.000003815 -0.000001570 0.000000469 0.000001019 -0.000004138 -0.000002834 -0.000000013 0.000000668 -0.000004389 0.000001260 -0.000001572 0.000002366 0.000006064 0.000003548 -0.000002248 -0.000000331 -0.000014708 -0.000009000 -0.000008448 0.000002231 0.000002006 -0.000015087 -0.000000362 -0.000007245 -0.000005510 -0.000001874 0.000004869 0.000002345 -0.000005391 -0.000002292 364.2932999999997 AuxInfo=1/0/N:27,21,18,19,15,16,22,23,25,26,12,11,13,10,20,24,9,14,17,6,7,8,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,24.1,25.1,26.1/rA:51SO1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s6;s5s9;s5;s6s11;s7s9;s5;s14;s14;s2s7;s15;s16;s17;s18s19;s20;s20;s8;s22s24;s23s24;s1;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s7;s15;s16;s18;s19;s21;s22;s23;s25;s26;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000131847 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H24N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2932999999997 0 1 AuxInfo=1/0/N:27,21,18,19,15,16,22,23,25,26,12,11,13,10,20,24,9,14,17,6,7,8,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,24.1,25.1,26.1/rA:51SO1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s6;s5s9;s5;s6s11;s7s9;s5;s14;s14;s2s7;s15;s16;s17;s18s19;s20;s20;s8;s22s24;s23s24;s1;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s7;s15;s16;s18;s19;s21;s22;s23;s25;s26;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32069.inp" -scrdir="/scratch/" chk=000131847-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 000131847 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000042 0.068643 0.024147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2424.8027463773 326 756 326 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H24N4O3S 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 0 364.2932999999997 AuxInfo=1/0/N:27,21,18,19,15,16,22,23,25,26,12,11,13,10,20,24,9,14,17,6,7,8,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,24.1,25.1,26.1/rA:51SO1O1O1NNNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s6;s5s9;s5;s6s11;s7s9;s5;s14;s14;s2s7;s15;s16;s17;s18s19;s20;s20;s8;s22s24;s23s24;s1;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s7;s15;s16;s18;s19;s21;s22;s23;s25;s26;s8;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2964499 0.0552681 0.0490535 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= 23005 NPrTT= 116078 LenC2= 16816 LenP2D= 50382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.42D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1578.57786894922 -1578.72745057171 -0.149581622488 -1577.29284310511 1.434607466599 -1577.80697473751 -0.514131632407 -1576.02461171007 1.782363027445 -1579.25979713841 -3.235185428342 -1579.25463605024 0.005161088171 -1579.37859166334 -0.123955613099 -1579.38572627448 -0.007134611135 -1579.39062550765 -0.004899233173 -1579.39077077508 -0.000145267436 -1579.39116900031 -0.000398225224 -1579.39122916933 -0.000060169024 -1579.39123760527 -0.000008435937 -1579.39123845429 -0.000000849023 -1579.39121480838 0.000023645917 -1579.39124751170 -0.000032703321 -1579.39124529540 0.000002216298 -1579.39124758277 -0.000002287367 -1579.39124941429 -0.000001831522 -1579.39124945018 -0.000000035890 -1579.39124945535 -0.000000005170 -1579.39124945561 -0.000000000265 -1579.39124945564 -0.000000000027 -1579.39124946 24 1.572544872673e+03 -8.548019567619e+03 2.971280699113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 600000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 1.40D+03 2.88D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 6.45D+02 6.34D+00. 153 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 3.19D+00 3.35D-01. 153 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 1.42D-03 4.79D-03. 106 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 3.13D-07 7.14D-05. 9 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.27D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 5.62D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 730 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.337 47.169 290.211 -15.976 -13.993 208.086 761.175 87.584 550.305 -28.436 -48.830 486.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7650.100S 2017-07-16T01:25:35.000+02:00 -88.29975 -18.78329 -18.78158 -18.73783 -14.05256 -14.03765 -14.01248 -13.98844 -10.00943 -9.97018 -9.96343 -9.94150 -9.94014 -9.93790 -9.93445 -9.93423 -9.93090 -9.93028 -9.92944 -9.92890 -9.92576 -9.92429 -9.89888 -9.89858 -9.89462 -9.89456 -9.89039 -7.89177 -5.91194 -5.90992 -5.90841 -0.98213 -0.95176 -0.89361 -0.87247 -0.86160 -0.85255 -0.82383 -0.78866 -0.75819 -0.72955 -0.71726 -0.70082 -0.69174 -0.67534 -0.66778 -0.64728 -0.61272 -0.60490 -0.58728 -0.57954 -0.55945 -0.54275 -0.53790 -0.52881 -0.50687 -0.50102 -0.48519 -0.48310 -0.47080 -0.45099 -0.44585 -0.44138 -0.43748 -0.42857 -0.42618 -0.42490 -0.41064 -0.40841 -0.40454 -0.39629 -0.39424 -0.39119 -0.38754 -0.38473 -0.38066 -0.37703 -0.37173 -0.36670 -0.35623 -0.34540 -0.34402 -0.33256 -0.32470 -0.31842 -0.31773 -0.31606 -0.30843 -0.30184 -0.28915 -0.28146 -0.28033 -0.26013 -0.25884 -0.25235 -0.24769 -0.24341 -0.22608 -0.21755 -0.21576 -0.21132 -0.18088 -0.16153 -0.13610 -0.07322 -0.05768 -0.05538 -0.02999 -0.02643 -0.01823 0.00387 0.00884 0.03137 0.04791 0.05907 0.07902 0.08218 0.08631 0.09144 0.09370 0.09496 0.10287 0.10849 0.11520 0.12049 0.12732 0.12860 0.13233 0.13688 0.13826 0.13955 0.14312 0.14479 0.14978 0.15143 0.15593 0.15665 0.16825 0.17289 0.17583 0.18026 0.18261 0.18646 0.19340 0.19938 0.20925 0.21453 0.21611 0.22254 0.22311 0.22915 0.22974 0.23097 0.23436 0.25070 0.25783 0.26185 0.26358 0.26916 0.27731 0.28063 0.28564 0.29334 0.29709 0.29906 0.30547 0.31432 0.31717 0.31892 0.32893 0.33878 0.34044 0.34149 0.34700 0.35105 0.35424 0.35623 0.35824 0.36613 0.36829 0.37620 0.37855 0.37985 0.38233 0.38774 0.38962 0.39696 0.40213 0.40525 0.41109 0.41513 0.42314 0.42757 0.43297 0.43636 0.43940 0.44861 0.45061 0.45956 0.47336 0.47405 0.47836 0.48320 0.48937 0.49258 0.50420 0.50715 0.51501 0.51963 0.53530 0.54056 0.56759 0.57534 0.58207 0.59289 0.59937 0.60717 0.61459 0.62031 0.62952 0.63433 0.64303 0.65501 0.66022 0.66047 0.66597 0.68055 0.70589 0.71179 0.71649 0.72280 0.73196 0.73670 0.74410 0.76879 0.77345 0.79312 0.80250 0.81204 0.82056 0.83148 0.84605 0.84969 0.85921 0.86772 0.87526 0.89485 0.91293 0.91957 0.92271 0.93764 0.94922 0.95708 0.95753 0.97359 0.97941 0.98214 0.98876 1.00081 1.00825 1.02369 1.02856 1.03593 1.03631 1.04626 1.05091 1.06392 1.07318 1.08143 1.09825 1.10956 1.12306 1.14232 1.15197 1.18182 1.18516 1.19833 1.21051 1.24111 1.24865 1.27698 1.28581 1.30410 1.32848 1.33818 1.36871 1.40492 1.45802 1.46395 1.49340 1.51411 1.52205 1.55356 1.58035 1.73065 5.04865 5.05432 5.09142 7.24729 22.26855 22.30928 22.48769 22.49410 22.49530 22.54291 22.55344 22.56429 22.57133 22.57419 22.61668 22.62696 22.64688 22.64819 22.68300 22.69025 22.69668 22.76101 22.78206 31.48391 31.49305 31.51029 31.57592 41.39285 41.41364 41.56771 191.46800 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 S O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.970580 -0.280228 -0.529535 -0.522263 -0.184536 -0.332084 -0.380874 -0.547168 -0.054521 -0.401005 -0.342884 -0.416451 -0.472014 0.469122 -0.388247 -0.376149 0.167940 -0.223094 -0.232241 0.282349 -0.268721 -0.330405 -0.337077 0.369564 -0.369577 -0.307003 -0.731614 0.258907 0.195868 0.219224 0.217352 0.203673 0.211620 0.197317 0.265952 0.245003 0.237332 0.303022 0.218360 0.226960 0.219291 0.216813 0.225303 0.281491 0.207324 0.234457 0.251999 0.288339 0.274432 0.281379 0.286717 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 S O O O N N N N C C C C C C C C C C C C C C C C C C C 0.970580 -0.280228 -0.529535 -0.522263 -0.184536 -0.066132 -0.077852 -0.258828 0.204386 0.014087 0.078141 -0.007514 0.010322 0.469122 -0.169887 -0.149189 0.167940 -0.003803 -0.015428 0.282349 -0.043417 -0.048914 -0.129752 0.369564 -0.135120 -0.055004 0.110914 0.00000 -3.21786425e-01 1.52476712e+00 -2.10257157e-01 4.20337085e+02 4.71687020e+01 2.90210507e+02 -1.59755748e+01 -1.39933943e+01 2.08086267e+02 -8.6389 -4.8121 -0.0022 -0.0009 0.0001 3.5748 9.0565 11.6025 19.5774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4555 10.7061 19.3633 23.2148 31.2262 43.1796 46.8766 59.7731 67.3740 87.6188 115.6311 130.7116 144.2655 161.0530 162.7002 171.8003 183.6033 207.8029 232.5741 254.8800 267.2440 278.4281 298.5400 302.9872 316.4050 329.6228 336.2205 377.6717 397.9811 404.4923 408.4024 420.0120 429.0073 452.6000 481.6189 487.8092 500.3718 516.3293 525.2993 544.3293 580.2428 608.9491 614.1902 624.0881 630.4940 678.3857 690.7606 720.7229 735.6116 755.8842 757.5476 767.9830 807.7858 812.0485 817.0344 827.2984 850.2999 858.9662 867.1795 870.1137 899.2450 905.5170 911.3202 948.4383 954.5056 956.4970 975.5236 977.8265 982.7283 990.7772 993.8860 997.3095 1016.1841 1024.4628 1029.9403 1059.3820 1073.6449 1087.9041 1100.8271 1115.8295 1119.8339 1148.9219 1159.8142 1171.0172 1181.5648 1189.8871 1198.0365 1212.4779 1220.9525 1223.6275 1241.4875 1245.7205 1260.0382 1276.5551 1313.7215 1314.7383 1318.2765 1323.2037 1330.1583 1335.9089 1350.9667 1363.8952 1370.6606 1382.9548 1394.4186 1395.7692 1412.9870 1417.5274 1421.6874 1435.8977 1445.1291 1454.9705 1457.7771 1462.7069 1466.4534 1474.4510 1494.3076 1502.5969 1555.4897 1578.5531 1593.5363 1609.0333 1617.4701 2875.3792 2890.5028 2901.9557 2921.7255 3005.9612 3037.8140 3044.3138 3050.9023 3072.8893 3095.8557 3120.5588 3125.0785 3127.0155 3127.9606 3148.5365 3155.4761 3166.4222 3167.7550 3178.0435 3184.3743 3195.9655 3329.6869 3432.8543 3575.5136 6.1182 5.4796 5.3660 5.7338 5.2501 5.5198 4.5570 3.9666 4.5929 5.1867 3.9779 5.1613 3.1567 1.3183 3.5888 4.3921 4.3995 4.3683 4.4019 4.2012 2.7532 4.3755 3.8169 3.9997 5.2667 3.6997 4.2989 8.0186 2.7810 5.0566 2.9143 3.1443 3.1088 3.0158 2.4722 2.0957 2.8762 2.6679 1.9577 3.2637 7.2414 3.3022 6.3078 6.2337 6.7383 3.6309 1.7877 1.7354 2.8693 2.2386 3.1390 3.5342 6.3802 1.2886 1.6243 3.6691 1.6790 2.7010 1.6021 1.5742 1.9127 2.2465 2.6117 1.4340 1.7131 2.0570 1.3248 4.8711 1.3160 1.3791 2.3945 3.5244 2.8472 1.8320 2.1893 2.0117 2.3403 1.6821 2.5618 1.6814 1.5526 2.8918 3.6857 1.0764 2.8893 1.2622 1.1373 1.2367 1.4231 1.2978 2.3780 1.4352 1.3571 2.1176 1.1825 1.3014 1.3108 1.2963 1.2697 1.3016 1.4461 1.5254 1.9158 3.9826 2.5221 1.7007 1.0521 1.0916 2.9567 1.1574 2.3793 1.1680 1.3366 1.1024 1.1052 1.8810 2.4165 2.3071 6.3844 5.9520 6.7403 6.2755 6.0782 1.0697 1.0708 1.0810 1.0707 1.0587 1.0249 1.0912 1.0894 1.1046 1.0895 1.0844 1.0897 1.0881 1.0898 1.0919 1.0939 1.0947 1.1004 1.0950 1.1074 1.1074 1.0740 1.0745 1.0776 0.0003 0.0004 0.0012 0.0018 0.0030 0.0061 0.0059 0.0083 0.0123 0.0235 0.0313 0.0520 0.0387 0.0201 0.0560 0.0764 0.0874 0.1111 0.1403 0.1608 0.1159 0.1998 0.2004 0.2163 0.3107 0.2368 0.2863 0.6739 0.2595 0.4874 0.2864 0.3268 0.3371 0.3640 0.3379 0.2938 0.4243 0.4191 0.3183 0.5697 1.4365 0.7215 1.4020 1.4305 1.5782 0.9845 0.5026 0.5311 0.9148 0.7536 1.0614 1.2281 2.4529 0.5007 0.6388 1.4796 0.7152 1.1741 0.7098 0.7022 0.9113 1.0853 1.2779 0.7600 0.9196 1.1088 0.7428 2.7441 0.7488 0.7976 1.3936 2.0654 1.7322 1.1328 1.3683 1.3302 1.5895 1.1729 1.8291 1.2334 1.1471 2.2490 2.9211 0.8697 2.3766 1.0529 0.9617 1.0712 1.2499 1.1448 2.1595 1.3123 1.2695 2.0331 1.2024 1.3254 1.3421 1.3372 1.3236 1.3687 1.5551 1.6719 2.1206 4.4878 2.8893 1.9522 1.2376 1.2923 3.5210 1.4060 2.9277 1.4568 1.6736 1.3896 1.4003 2.4094 3.1792 3.0690 9.1013 8.7384 10.0845 9.5726 9.3691 5.2109 5.2710 5.3638 5.3853 5.6363 5.5728 5.9585 5.9746 6.1455 6.1525 6.2216 6.2702 6.2689 6.2821 6.3777 6.4171 6.4666 6.5056 6.5162 6.6161 6.6644 7.0158 7.4607 8.1168 2.2027 1.3921 0.7535 3.0989 4.0535 0.3057 4.3024 0.4718 2.7814 5.1756 8.6872 3.0660 6.4350 1.1736 0.0737 12.2318 4.6325 5.0506 11.0998 2.8387 10.5145 16.2894 4.3569 9.4909 15.2566 4.6857 53.4373 20.1946 5.6774 7.4078 1.9100 13.2836 7.2422 0.1558 18.9328 26.1537 29.5194 13.8926 108.2689 19.4237 65.7450 27.6806 0.3102 15.7757 0.6912 39.1293 44.1848 49.5999 3.9939 63.6501 24.0577 6.1968 48.2009 0.5825 33.2627 8.7388 39.6465 17.6212 106.3548 3.0177 18.4833 17.9065 5.0230 5.6265 11.5710 18.2407 0.3255 7.4412 44.3697 0.6956 9.1541 5.1113 0.6564 31.0354 20.4997 3.1594 20.8193 5.1418 13.4558 6.6628 23.8435 4.0532 58.6498 0.8214 3.6480 25.9481 2.6134 8.0945 24.5320 79.3561 2.6124 113.8926 20.9279 174.7397 2.3337 69.4565 11.7806 4.5940 3.4786 20.6038 8.3436 21.0226 28.3337 14.8250 8.4743 0.6825 12.1812 12.2388 6.7837 41.5038 1.4792 10.4520 11.6941 42.2250 7.1474 241.3878 126.9665 168.6565 46.7474 8.9198 96.2135 8.4824 148.1453 66.7001 65.8166 64.5380 101.2265 39.4800 0.1362 61.7703 25.7372 11.4993 22.7242 9.2762 29.2908 7.2817 2.7516 34.3123 48.1860 2.2851 7.6317 2.2964 0.2526 0.3852 12.5577 1.1018 10.7774 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.06 -0.06 0.01 -0.06 0.05 0.00 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