Gaussian 09 GINC-KIMIK2024 CBGUSER 000248616 EM64L-G09RevD.01 27-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 340.2023999999997 0 1 AuxInfo=1/0/N:17,18,16,22,21,24,23,11,12,13,14,9,20,19,26,25,15,10,8,7,2,1,4,6,3,5/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,26.1/rA:52O1O1OOO1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s9;s10s11;s10s12;s8s9;s10;s15;s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s7;s17;s17;s17;s18;s18;s18;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15163.inp" -scrdir="/scratch/" chk=000248616.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 000248616 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 19 20 25 51 26 52 25 26 10 19 39 15 20 46 11 12 15 27 13 14 16 13 28 29 14 30 31 32 33 34 35 17 18 36 37 38 40 41 42 43 44 45 21 22 23 47 24 48 25 49 26 50 1.2162 1.2194 1.3723 1.0172 1.3697 0.9995 1.206 1.216 1.504 1.3926 1.0179 1.5063 1.3913 1.0173 1.5419 1.5421 1.5689 1.1198 1.5476 1.5493 1.5331 1.5306 1.1062 1.1092 1.5331 1.1093 1.1058 1.1061 1.1117 1.1064 1.1085 1.5372 1.5372 1.1035 1.0936 1.0951 1.0947 1.0939 1.1035 1.0939 1.0939 1.1036 1.5083 1.5064 1.3328 1.0942 1.3337 1.1015 1.481 1.096 1.4775 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 26 10 10 19 15 15 20 11 11 11 12 12 15 7 7 7 13 13 14 9 9 9 13 13 28 9 9 9 14 14 30 10 10 10 11 11 32 10 10 10 12 12 34 8 8 8 9 9 17 10 10 10 36 36 37 15 15 15 40 40 41 15 15 15 43 43 44 1 1 7 2 2 8 19 19 23 20 20 24 21 21 25 22 22 26 3 3 5 4 4 6 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 51 52 19 39 39 20 46 46 12 15 27 15 27 27 13 14 16 14 16 16 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 9 17 18 17 18 18 36 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 7 21 21 8 22 22 23 47 47 24 48 48 25 49 49 26 50 50 5 23 23 6 24 24 114.2183 112.6504 123.6208 116.0851 119.5619 123.4179 116.386 120.1957 111.2005 111.8936 107.5793 112.0724 107.554 106.2121 109.6719 107.83 108.8155 109.2007 110.5578 110.716 112.3751 110.7468 109.6345 109.4178 109.0051 105.413 112.3898 109.5092 110.551 108.8328 110.0055 105.2928 112.1967 109.1529 109.6163 110.2998 109.9043 105.4466 112.7524 110.5913 108.2823 110.0595 109.6874 105.1719 108.7936 108.8085 108.8142 110.3971 110.7675 109.218 110.6938 112.0451 112.0702 107.3221 106.5896 107.843 112.617 111.6207 110.6115 107.9728 106.6552 107.0788 111.5925 112.7091 110.4465 108.116 107.0773 106.6149 124.1292 123.306 112.561 123.3702 122.788 113.8417 119.653 116.0643 124.2747 120.8241 116.7243 122.4376 123.0527 122.7727 114.1728 121.659 123.0036 115.3269 121.2646 107.7748 130.9407 119.0162 109.8702 131.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 52 52 19 19 19 39 39 39 10 10 39 39 20 20 20 46 46 46 15 15 46 46 12 12 12 15 15 15 27 27 27 11 11 11 15 15 15 27 27 27 11 11 11 12 12 12 27 27 27 7 7 7 14 14 14 16 16 16 7 7 7 13 13 13 16 16 16 7 7 7 13 13 13 14 14 14 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 8 8 8 9 9 9 18 18 18 8 8 8 9 9 9 17 17 17 1 1 7 7 2 2 8 8 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 26 26 10 10 10 10 10 10 19 19 19 19 15 15 15 15 15 15 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 5 23 6 24 13 14 16 13 14 16 1 21 1 21 9 17 18 9 17 18 2 22 2 22 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 8 17 18 8 17 18 8 17 18 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 36 37 38 36 37 38 36 37 38 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 23 47 23 47 24 48 24 48 25 49 25 49 26 50 26 50 3 5 3 5 4 6 4 6 1.8805 -176.6641 -0.8806 179.4945 54.5778 173.3855 -66.4718 -115.5497 3.258 123.4007 13.5311 -165.7765 -176.6662 4.0262 -179.1953 -58.8755 60.0323 0.5836 120.9034 -120.1888 -0.8561 179.023 179.373 -0.7479 -52.5636 70.1466 -173.9477 -178.7393 -56.0292 59.8766 64.968 -172.3219 -56.4161 51.654 172.7417 -71.6853 177.7309 -61.1815 54.3916 -65.8929 55.1947 170.7678 61.5068 -57.8262 -178.9301 -64.1919 176.4752 55.3712 178.625 59.292 -61.8119 62.3899 -175.0374 -60.0067 -55.5682 67.0045 -177.9649 -177.6179 -55.0452 59.9855 -64.1567 59.5462 174.29 54.9515 178.6544 -66.6017 176.9059 -59.3913 55.3526 59.9513 179.71 -58.8972 -60.5536 59.2051 -179.4021 178.2911 -61.9502 59.4426 55.6757 -66.2452 177.9087 -67.7803 170.2988 54.4527 177.419 55.4981 -60.348 -54.1335 -178.13 66.6201 -175.6082 60.3952 -54.8547 69.5104 -54.4861 -169.736 -57.0437 -178.6911 62.1926 62.2802 -59.3672 -178.4836 -175.6981 62.6545 -56.4619 177.6871 55.807 -63.3256 58.1364 -63.7437 177.1236 -63.6619 174.4579 55.3253 -107.0271 71.9859 72.2872 -108.6998 -40.1683 138.5013 139.9518 -41.3786 -177.498 1.9901 3.5749 -176.9369 179.2181 0.4545 0.6262 -178.1375 165.418 -12.935 -14.1102 167.5367 -172.6093 7.826 6.2437 -173.321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18524 LenP2D= 56692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.50D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00273 0.00307 0.00328 0.00403 0.00458 0.00490 0.00555 0.00606 0.00700 0.00735 0.01028 0.01036 0.01080 0.01176 0.01566 0.01742 0.01900 0.01959 0.02020 0.02070 0.02092 0.02258 0.02489 0.02680 0.03204 0.03492 0.03584 0.03708 0.04138 0.04291 0.04634 0.04749 0.04810 0.04860 0.04942 0.05166 0.05347 0.05440 0.05462 0.05477 0.05579 0.05601 0.05640 0.05666 0.05683 0.05903 0.06088 0.06513 0.06873 0.07321 0.08244 0.08299 0.08336 0.08477 0.08523 0.09032 0.10340 0.11126 0.12634 0.13336 0.13573 0.15341 0.15416 0.15693 0.15867 0.15941 0.15987 0.15993 0.15999 0.16001 0.16003 0.16006 0.16016 0.16028 0.16041 0.16065 0.16126 0.16201 0.17323 0.18147 0.18526 0.19488 0.20915 0.21934 0.22086 0.22208 0.23687 0.24473 0.24725 0.25059 0.25100 0.25508 0.25737 0.26493 0.26575 0.26770 0.27576 0.27792 0.28177 0.28606 0.28866 0.29097 0.29288 0.29780 0.31326 0.31527 0.31868 0.32231 0.32509 0.32689 0.32733 0.32786 0.32967 0.33024 0.33043 0.33085 0.33304 0.33319 0.33342 0.33601 0.33689 0.33950 0.34147 0.34227 0.34288 0.34316 0.34356 0.34360 0.34379 0.34404 0.34624 0.34924 0.44652 0.44776 0.45659 0.46804 0.47537 0.47838 0.49249 0.51003 0.57421 0.58838 0.71783 0.94350 0.95614 1.00455 1.31312 3.24474 5.36741 RFO step: Lambda=-3.84057343D-06. 1 2 3 0.00194715 0.00000364 0.00000000 0.00000124 0.00000043 0.00000043 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 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 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2.81168 2.07240 2.79009 2.06928 2.07282 1.91431 2.19696 2.03945 2.04655 2.19825 2.04112 2.04260 1.91926 1.99198 1.86481 1.98811 1.86589 1.82248 1.91905 1.86397 1.91955 1.88765 1.93560 1.93646 1.96088 1.93324 1.92227 1.89740 1.89370 1.85271 1.96260 1.92277 1.92004 1.89019 1.91951 1.84484 1.97475 1.87164 1.90803 1.91005 1.92353 1.87243 1.99074 1.91632 1.87196 1.91948 1.90276 1.85723 1.89251 1.90715 1.90431 1.93086 1.93475 1.89398 1.92310 1.92671 1.93263 1.89570 1.89407 1.89071 1.95224 1.91737 1.91530 1.89471 1.88530 1.89785 1.91615 1.95198 1.91580 1.89624 1.89806 1.88457 2.16750 2.09071 2.02114 2.17102 2.14044 1.97172 2.12517 2.03068 2.11409 2.11820 2.07602 2.08889 2.18835 2.10508 1.98563 2.12915 2.10208 2.05195 2.18157 1.87329 2.22767 2.09859 1.94237 2.24223 -0.20123 2.90367 -0.00443 3.13627 0.90712 2.95124 -1.22922 -2.21095 -0.16683 1.93590 0.20886 -2.83808 -2.95635 0.27990 3.14147 -1.03577 1.03249 -0.05475 2.05120 -2.16373 -0.00511 3.13843 -3.09204 0.05150 -0.93292 1.19282 -3.04613 3.09112 -1.06633 0.97791 1.08603 -3.07142 -1.02718 0.90803 3.01828 -1.23787 -3.11391 -1.00366 1.02337 -1.11023 1.00002 3.02705 1.09285 -0.99833 -3.10030 -1.13135 3.06065 0.95868 3.12268 1.03149 -1.07048 1.07661 -3.09878 -1.07417 -0.95268 1.15511 -3.10346 -3.07976 -0.97197 1.05264 -1.12931 1.03395 3.04508 0.93547 3.09872 -1.17333 3.06201 -1.05792 0.95321 1.03991 3.13375 -1.05569 -1.08661 1.00722 3.10097 3.09830 -1.09105 1.00270 0.99016 -1.09570 3.13235 -1.15587 3.04145 0.98632 3.11968 1.03382 -1.02131 -0.94881 -3.11036 1.14275 -3.07765 1.04398 -0.98610 1.19739 -0.96416 -2.99424 -0.96685 -3.07221 1.12526 1.11551 -0.98984 -3.07556 -3.04155 1.13629 -0.94943 3.06032 0.95403 -1.13732 0.97737 -1.12892 3.06291 -1.14638 3.03052 0.93916 -2.50563 0.46351 0.54575 -2.76830 0.07276 -3.05482 -3.07074 0.08486 2.92145 -0.11637 -0.03953 -3.07734 -3.13930 0.00503 -0.01182 3.13251 -2.98605 0.11759 0.05797 -3.12158 -3.11818 0.02243 0.02076 -3.12182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000759 0.000151 0.008181 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.604430e-06 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 19 20 25 51 26 52 25 26 10 19 39 15 20 46 11 12 15 27 13 14 16 13 28 29 14 30 31 32 33 34 35 17 18 36 37 38 40 41 42 43 44 45 21 22 23 47 24 48 25 49 26 50 1.2739 1.2728 1.3936 1.0139 1.3906 0.996 1.2515 1.2665 1.4959 1.3834 1.022 1.4979 1.3865 1.0225 1.5548 1.5558 1.5777 1.1117 1.558 1.5536 1.5464 1.5458 1.1097 1.1044 1.5502 1.1048 1.1112 1.1086 1.1038 1.1094 1.1072 1.5553 1.5547 1.1028 1.1055 1.1054 1.1027 1.1056 1.1019 1.1056 1.103 1.1019 1.5051 1.5025 1.3618 1.0961 1.3628 1.099 1.4878 1.0966 1.4765 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 25 26 10 10 19 15 15 20 11 11 11 12 12 15 7 7 7 13 13 14 9 9 9 13 13 28 9 9 9 14 14 30 10 10 10 11 11 32 10 10 10 12 12 34 8 8 8 9 9 17 10 10 10 36 36 37 15 15 15 40 40 41 15 15 15 43 43 44 1 1 7 2 2 8 19 19 23 20 20 24 21 21 25 22 22 26 3 3 5 4 4 6 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 51 52 19 39 39 20 46 46 12 15 27 15 27 27 13 14 16 14 16 16 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 9 17 18 17 18 18 36 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 7 21 21 8 22 22 23 47 47 24 48 48 25 49 49 26 50 50 5 23 23 6 24 24 118.7859 109.6862 125.8673 116.8451 117.2771 125.9731 116.9396 117.0238 109.9639 114.1256 106.8545 113.8935 106.9052 104.4422 109.9097 106.8155 109.9976 108.165 110.9047 110.9475 112.3492 110.7611 110.134 108.705 108.518 106.1543 112.4494 110.1638 110.0219 108.3046 109.9661 105.7011 113.144 107.2525 109.3123 109.4455 110.1979 107.2829 114.0668 109.8019 107.2519 109.9626 109.0263 106.414 108.4149 109.2728 109.115 110.6387 110.8526 108.5201 110.1931 110.3828 110.7249 108.6189 108.5281 108.3291 111.8501 109.8576 109.7423 108.5612 108.0106 108.7469 109.7832 111.8456 109.7542 108.6491 108.751 107.9874 124.18 119.812 115.7956 124.3871 122.6571 112.9557 121.7342 116.3497 121.1507 121.3318 118.9684 119.6955 125.4217 120.5911 113.744 121.9953 120.4256 117.5789 124.9788 107.3193 127.6718 120.2478 111.2833 128.4687 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 51 51 52 52 19 19 19 39 39 39 10 10 39 39 20 20 20 46 46 46 15 15 46 46 12 12 12 15 15 15 27 27 27 11 11 11 15 15 15 27 27 27 11 11 11 12 12 12 27 27 27 7 7 7 14 14 14 16 16 16 7 7 7 13 13 13 16 16 16 7 7 7 13 13 13 14 14 14 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 8 8 8 9 9 9 18 18 18 8 8 8 9 9 9 17 17 17 1 1 7 7 2 2 8 8 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 25 25 26 26 10 10 10 10 10 10 19 19 19 19 15 15 15 15 15 15 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 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 5 23 6 24 13 14 16 13 14 16 1 21 1 21 9 17 18 9 17 18 2 22 2 22 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 8 17 18 8 17 18 8 17 18 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 36 37 38 36 37 38 36 37 38 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 23 47 23 47 24 48 24 48 25 49 25 49 26 50 26 50 3 5 3 5 4 6 4 -11.618 166.5148 -0.2142 179.6431 51.8989 169.018 -70.4894 -126.888 -9.7688 110.7238 11.9988 -162.6792 -169.2191 16.103 179.9094 -59.4287 59.0815 -3.0894 117.5725 -123.9173 -0.2598 179.848 -177.2588 2.849 -53.4717 68.3095 -174.568 177.1183 -61.1006 56.0219 62.2067 -176.0122 -58.8897 52.0393 172.952 -70.903 -178.4252 -57.5124 58.6326 -63.607 57.3057 173.4507 62.6627 -57.1483 -177.5914 -64.7517 175.4373 54.9942 178.9838 59.1728 -61.2703 61.7145 -177.4984 -61.4924 -54.559 66.2281 -177.7659 -176.4361 -55.649 60.357 -64.6973 59.2355 174.4683 53.5689 177.5018 -67.2654 175.4197 -60.6474 54.5854 59.5089 179.4797 -60.5683 -62.2891 57.6816 177.6337 177.4752 -62.554 57.3981 56.7282 -62.8072 179.4445 -66.2169 174.2477 56.4994 178.7473 59.2119 -58.5364 -54.3503 -178.1966 65.4907 -176.324 59.8297 -56.483 68.6233 -55.223 -171.5357 -55.2891 -175.9167 64.5678 64.0055 -56.6221 -176.1376 -174.1697 65.2027 -54.3128 175.3296 54.6446 -65.1883 56.0035 -64.6815 175.4856 -65.6905 173.6246 53.7917 -143.5938 26.4896 31.3325 -158.5841 4.2059 -175.0398 -175.8997 4.8545 167.3712 -6.5992 -2.2402 -176.2107 -179.9475 0.229 -0.7071 179.4693 -171.2028 6.8643 3.1281 -178.8048 -178.5936 1.2489 1.2347 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 340.2023999999997 AuxInfo=1/0/N:17,18,16,22,21,24,23,11,12,13,14,9,20,19,26,25,15,10,8,7,2,1,4,6,3,5/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,26.1/rA:52O1O1OOO1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s9;s10s11;s10s12;s8s9;s10;s15;s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s7;s17;s17;s17;s18;s18;s18;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2377669 0.1419788 0.0971804 -18.74373 -14.03195 -14.03121 -10.05818 -10.03653 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-0.17152 0.45439 -0.18908 0.11578 -0.26516 0.14794 -0.16998 0.08404 -0.10204 -0.16228 -0.11349 -0.26672 -0.11077 -0.46913 0.02580 -0.06350 -0.01353 0.02489 -0.12159 -0.05180 -0.02330 0.02022 0.00028 0.02853 -0.03432 0.01772 0.02277 -0.02895 0.01805 -0.02764 -0.08769 0.04735 -0.01478 -0.01656 -0.01985 -0.02275 -0.00791 0.05064 -0.01826 0.01266 0.00039 -0.46281 -0.04866 0.14710 0.30168 0.27481 -0.26737 0.05131 -0.00748 0.00227 -0.00266 -0.00241 -0.00012 0.00022 -0.00076 -0.00044 0.00032 -0.00002 0.00033 0.00017 -0.00026 -0.00013 -0.00097 -0.00319 0.00138 -0.00671 0.00028 -0.00100 -0.02574 -0.00032 0.01740 -0.00035 0.00022 -0.00144 0.00036 0.00003 -0.00009 -0.00002 0.00000 -0.00005 -0.00002 0.00014 -0.00107 0.00001 0.00000 0.00072 0.00010 0.00002 0.00000 0.00008 0.00115 -0.00021 0.00010 0.00004 0.00000 -0.00001 0.00003 0.00006 0.00002 0.00012 0.00935 0.00023 0.00009 0.00014 -0.00506 -0.00099 -0.00065 -0.00137 0.00142 -0.00876 -0.00969 -0.00662 0.00220 0.00540 -0.05070 -0.01130 -0.00046 0.00528 -0.04819 0.03336 0.02304 0.02519 -0.03433 -0.04165 -0.02896 -0.01706 0.01053 -0.00150 -0.03233 0.01025 0.03624 -0.02155 -0.00563 0.01210 -0.01522 -0.00818 -0.00485 0.00622 -0.01580 -0.01175 -0.02674 -0.02467 0.01060 -0.02980 -0.00315 0.03780 0.02198 0.00653 0.08212 0.02286 0.01335 -0.00599 0.01944 -0.00922 0.01321 -0.00483 -0.00424 -0.00510 -0.00147 0.00151 0.00604 -0.00182 -0.00203 -0.00566 0.00133 -0.00146 -0.02056 -0.00331 0.00040 0.00040 -0.00069 0.01977 0.01620 0.00100 -0.00622 0.10020 0.00526 0.21080 0.19973 1.33629 -0.01616 -0.07198 0.08553 -0.21211 -0.02684 -0.06088 0.10131 0.14826 -0.04818 0.01710 -0.03391 -0.06541 0.01641 0.02913 -0.07359 0.08350 0.18697 -0.27376 0.02671 -0.15007 -0.19308 0.03996 -0.08342 -0.54780 0.11041 -0.29404 0.13127 0.10442 0.07976 -0.10440 0.12846 -0.38789 0.03421 -0.34448 0.14836 -0.19034 -0.00733 0.12129 -0.06074 -0.00515 -0.11068 0.05574 0.25452 0.01140 -0.05311 0.03170 -0.23147 -0.07227 -0.14173 0.15564 -0.07262 -0.03131 0.02698 -0.21064 0.15918 -0.03617 -0.07128 0.09657 -0.12281 0.03344 0.01797 0.17162 0.25691 0.19523 -0.17979 -0.02316 0.17942 -0.05927 0.08443 -0.12001 0.13325 -0.02567 0.11248 -0.08932 -0.36759 0.19247 0.27478 0.02500 -0.22289 -0.21079 -0.05847 0.01345 0.08651 0.01962 -0.09315 -0.03573 0.15422 0.03650 -0.06468 0.04772 -0.06448 -0.09822 -0.12173 -0.14844 0.01249 0.09242 0.01860 -0.18977 0.10003 -0.17581 -0.11731 0.33916 0.13072 -0.05151 0.12203 0.02125 -0.06513 -0.09494 -0.03498 0.01867 0.02310 -0.05348 -0.00133 0.14374 0.10482 -1.24963 0.21582 0.61848 -0.29306 -0.56188 -0.21100 0.04272 0.30186 0.00817 0.13908 0.29822 -0.59629 -0.16174 -0.42534 1.01704 -0.66232 0.09758 -0.36012 -0.03567 0.28499 -0.03747 0.10348 -0.01998 -0.02843 -0.06761 -0.00237 -0.12288 0.09043 -0.23205 -0.09163 -0.17486 -0.06851 -0.08277 -0.01104 -0.05803 -0.01770 -0.12227 -0.00587 0.04427 0.02407 0.01915 0.16953 -0.02354 -0.05379 -0.14324 0.08397 -0.29276 -0.44873 0.10174 -0.17427 -0.10393 0.05562 -0.11944 -0.02318 -0.01677 0.03519 -0.02979 -0.02757 0.21981 0.06994 -0.05376 -0.17665 -0.18952 0.20675 -0.05298 -0.00381 0.00084 0.04001 0.04608 -0.00898 -0.00142 0.02294 -0.00366 -0.00033 -0.00154 -0.00023 0.00147 0.00054 0.00414 0.00397 0.02109 -0.00798 0.04852 0.00300 -0.00687 -0.00298 0.00064 0.00237 0.00062 0.00019 0.00407 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.5044 2.9827 3.2036 4.6285 -185.0149 -143.4390 -153.6004 15.6000 3.6762 -0.3517 -24.3302 17.2458 7.0844 15.6000 3.6762 -0.3517 -5.3110 -47.6788 19.2562 -106.9472 -45.1476 64.7936 -2.0607 -18.5712 20.8868 15.5617 -7187.8614 -6174.8384 -833.4315 -806.6519 -8.4462 -144.4438 -164.0345 -75.5336 -46.9986 -2015.5282 -1261.6284 -1238.1056 -27.2647 -101.9070 -283.9730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:17,18,16,22,21,24,23,11,12,13,14,9,20,19,26,25,15,10,8,7,2,1,4,6,3,5/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,26.1/rA:52O1O1OOO1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s9;s10s11;s10s12;s8s9;s10;s15;s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s7;s17;s17;s17;s18;s18;s18;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2379864 0.1369463 0.0940194 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= 303 303 303 303 303 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18414 LenP2D= 56267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.64D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 302 302 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1260.10505044471 -1260.23513660364 -0.130086158931 -1260.19454116155 0.040595442088 -1259.58504955230 0.609491609257 -1259.58505024982 -0.000000697527 -1259.51349323447 0.071557015353 -1260.30816843871 -0.794675204238 -1260.67573350570 -0.367565066998 -1260.71834017575 -0.042606670042 -1260.77670422518 -0.058364049432 -1260.78546665468 -0.008762429503 -1260.78643817371 -0.000971519029 -1260.78652371758 -0.000085543871 -1260.78654689557 -0.000023177990 -1260.78655149358 -0.000004598004 -1260.78655171360 -0.000000220027 -1260.78655175564 -0.000000042042 -1260.78655176071 -0.000000005069 -1260.78655176185 -0.000000001134 -1260.78655176208 -0.000000000234 -1260.78655176205 0.000000000036 -1260.78655176 21 1.256026099416e+03 -7.914592108352e+03 2.913330944008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -5.91882957e-01 1.17346775e+00 1.26039327e+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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049404886 0.022729860 -0.050324688 -0.068989899 0.020289473 -0.013043058 -0.020756461 -0.007714472 -0.008542155 -0.027418850 -0.010696696 0.012104486 0.049472943 -0.052336093 0.021143243 0.060976533 -0.028566371 -0.020005265 -0.003364613 0.008636367 -0.005746277 -0.001375716 0.006422420 -0.002631523 -0.004955028 -0.000896946 -0.001562059 0.007181306 0.000472003 0.004455784 -0.001531377 0.003724978 -0.008226309 -0.005106425 0.004791227 0.006129765 0.006351575 -0.002178809 -0.008370075 0.003200949 0.001507111 0.002032403 -0.000383790 -0.001374743 0.000570705 0.010229672 -0.001694623 -0.004028893 -0.009713693 -0.003332677 -0.007400674 -0.011865815 -0.002344048 0.001895023 -0.046822709 -0.018949986 0.051705801 0.063905368 -0.017723857 0.013647119 0.023640105 0.014752796 0.009392019 0.019475894 0.022951242 -0.013293968 -0.016149268 -0.012398264 -0.005423428 -0.016741337 -0.018646331 0.010589512 -0.029830812 0.042120952 -0.017108693 -0.041332542 0.023676371 0.011550650 -0.000494193 -0.005637368 0.000269528 0.000796515 -0.001235372 0.000621368 0.001602909 -0.000585901 0.002546019 0.002338842 -0.001349349 -0.001230421 -0.000852857 -0.003155742 0.000207365 -0.001258390 0.001771195 0.003051317 -0.002079249 0.000760475 0.003938493 0.001956378 -0.001979735 0.000704403 0.000389702 -0.000716388 -0.002684398 -0.001317511 -0.000297425 -0.000965547 -0.003114037 0.007864337 -0.000528257 -0.000440265 -0.001928378 0.007242653 -0.000757841 -0.005469261 0.000458023 0.004172190 -0.002216944 -0.002931006 0.001447541 0.008152030 0.001548744 0.000488292 -0.000196142 0.002013400 0.002072788 0.008133006 -0.000994942 0.002860882 -0.002223561 0.005133355 0.001132565 -0.000295290 -0.001426572 0.001746568 -0.005653084 0.000273480 -0.001293801 -0.006120092 -0.001147586 -0.001879434 -0.003323787 0.005290903 0.001110690 0.002379120 0.001751183 0.003560166 0.001003195 -0.002520737 -0.002395040 0.013336287 0.001484236 0.002705697 0.005763289 -0.001614453 0.068989899 0.016632478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.81920214470 -1260.81926316633 -0.000061021627 -1260.81925406730 0.000009099035 -1260.81926398357 -0.000009916269 -1260.81926424889 -0.000000265321 -1260.81926429481 -0.000000045919 -1260.81926430004 -0.000000005238 -1260.81926430045 -0.000000000401 -1260.81926430051 -0.000000000060 -1260.81926430045 0.000000000056 -1260.81926430 10 1.254803631224e+03 -7.860749580569e+03 2.886987221314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837433 -18.801112 -18.796769 -18.766419 -18.747495 -18.744525 -14.044026 -14.037935 -10.070664 -10.043129 -10.017150 -10.016906 -9.968203 -9.964581 -9.947515 -9.946908 -9.946028 -9.945373 -9.924809 -9.918061 -9.917789 -9.907745 -9.902191 -9.890678 -9.890286 -9.889505 -1.045540 -1.007177 -0.961552 -0.957243 -0.956364 -0.933215 -0.863870 -0.861368 -0.776539 -0.758823 -0.749021 -0.729086 -0.694269 -0.691818 -0.653169 -0.641625 -0.628130 -0.625313 -0.591324 -0.576528 -0.568491 -0.552672 -0.533216 -0.532279 -0.521173 -0.513585 -0.495245 -0.483788 -0.465490 -0.457917 -0.443208 -0.435728 -0.424851 -0.423849 -0.415896 -0.410661 -0.410580 -0.405376 -0.402127 -0.400441 -0.390536 -0.388430 -0.386026 -0.374409 -0.368383 -0.365194 -0.360532 -0.358010 -0.355989 -0.351686 -0.347446 -0.341891 -0.338490 -0.334416 -0.324353 -0.323162 -0.317802 -0.316392 -0.311559 -0.303895 -0.298913 -0.283435 -0.279245 -0.274905 -0.270134 -0.269010 -0.265682 -0.235845 -0.230967 -0.228933 -0.215694 -0.214161 -0.133955 -0.118493 -0.032685 -0.024660 0.002197 0.016501 0.021333 0.026570 0.044162 0.066310 0.074599 0.078952 0.082530 0.090820 0.092594 0.100605 0.104258 0.108400 0.111636 0.116916 0.120453 0.121620 0.129166 0.132108 0.135562 0.142789 0.144014 0.149389 0.152203 0.155474 0.162699 0.165199 0.169376 0.173017 0.173803 0.175965 0.179107 0.182338 0.186903 0.192684 0.195854 0.199523 0.208909 0.211911 0.221291 0.227136 0.229982 0.230856 0.232521 0.238553 0.240605 0.247630 0.254739 0.257593 0.259930 0.265975 0.276533 0.280149 0.284588 0.292247 0.294611 0.297465 0.305033 0.314386 0.315099 0.326649 0.329414 0.332960 0.340492 0.341789 0.345578 0.346209 0.353428 0.360581 0.363763 0.369485 0.371512 0.380581 0.382691 0.386544 0.388852 0.399033 0.401692 0.416971 0.422018 0.423208 0.424810 0.438311 0.445445 0.448378 0.452558 0.461058 0.469621 0.473448 0.477683 0.489387 0.495646 0.504522 0.512373 0.516393 0.521319 0.530883 0.541322 0.545653 0.553360 0.562695 0.578795 0.583256 0.604786 0.608473 0.619820 0.640003 0.654205 0.666208 0.686070 0.697310 0.698132 0.711189 0.711736 0.731631 0.739430 0.752401 0.753346 0.764933 0.776993 0.781026 0.802426 0.811153 0.820976 0.831127 0.834935 0.841397 0.854309 0.857047 0.871074 0.885494 0.891109 0.905853 0.919268 0.932392 0.944758 0.954717 0.959172 0.969116 0.984394 0.994784 1.011977 1.021972 1.029010 1.040703 1.054177 1.059326 1.066541 1.075001 1.095255 1.097834 1.102892 1.118428 1.134629 1.144902 1.154987 1.172171 1.177440 1.179546 1.186144 1.206946 1.209910 1.225063 1.256462 1.260664 1.279556 1.303565 1.308983 1.310777 1.337647 1.386374 1.401851 1.435654 1.483624 1.491601 1.511530 1.542540 1.562007 1.605721 1.683999 1.690546 1.708764 1.743387 22.277538 22.293114 22.431423 22.452965 22.459650 22.541636 22.547863 22.556238 22.609129 22.622164 22.641301 22.642250 22.661345 22.664085 22.679371 22.686394 22.704073 22.707466 31.513761 31.527543 41.425515 41.474741 41.508970 41.539107 41.554461 41.565286 29.115875 29.115653 29.117206 29.117220 29.117469 29.117452 22.044665 22.044759 15.958306 15.958089 15.957703 15.957577 15.961499 15.961262 15.952426 15.954782 15.953309 15.954919 15.958184 15.956770 15.956833 15.956832 15.956434 15.955523 15.955585 15.955534 2.508769 2.520935 2.844025 2.449283 2.443535 2.846630 2.004043 2.054122 1.464671 1.614588 1.617900 1.572424 1.454328 1.385584 1.744173 1.729506 1.332529 1.403453 1.710512 1.616726 1.524514 1.526390 1.537006 1.633485 1.519933 1.411592 1.328409 1.246880 1.615472 1.595445 1.787345 1.748611 1.564649 1.182987 1.753584 1.705821 1.087118 1.188394 1.339760 1.485613 1.533931 1.202869 1.247114 1.532817 1.432488 2.193088 1.979384 1.314170 1.766486 1.170051 1.278803 1.136119 1.427918 1.418342 1.205656 2.236434 1.176084 1.305475 1.307279 2.376816 1.190266 1.686018 2.001451 1.400621 1.588835 2.087614 1.952854 2.379559 1.991827 2.031568 2.361771 2.375496 1.872718 1.843150 2.228230 2.218630 1.322710 1.782453 1.616552 1.918783 1.397814 1.191145 1.636195 1.631402 1.216801 1.324231 1.433687 1.438437 1.366483 1.308833 1.286967 1.241395 1.348865 1.419839 1.780030 1.857426 1.501147 1.502599 1.514650 1.297091 1.573537 1.256955 1.632625 1.350174 1.376830 1.794702 1.044613 1.222598 1.462009 1.427014 1.443754 1.392408 1.790965 1.402897 1.460416 1.632857 1.324072 1.725320 1.563968 1.730957 1.401457 1.402581 1.632647 1.797047 1.611953 1.358294 1.640067 1.397621 1.469105 1.495491 1.810860 1.742154 1.509977 1.651645 1.784241 1.819115 1.749652 1.912127 1.884853 1.605142 1.526221 1.926429 1.644862 2.047197 1.982959 2.007360 2.101256 2.054082 2.125616 1.959416 2.108356 2.108175 2.071610 2.245335 1.730475 1.900493 2.213891 2.208686 2.090851 1.970852 2.430391 2.744073 1.831533 2.128183 2.304209 2.613751 2.121738 2.622428 2.175254 2.449989 2.082080 2.157321 2.206050 2.098228 2.339365 2.056602 2.977099 2.724101 1.990936 1.977411 2.509980 2.428757 2.226565 2.688870 2.240338 2.455170 2.486645 2.480309 2.215617 2.305377 2.531917 2.579260 2.495117 2.484272 2.451152 2.777791 2.713870 2.685438 2.599604 2.555648 2.792015 2.832108 2.652846 2.932938 2.833857 2.666739 2.700506 2.730216 2.850241 2.732372 2.835232 2.839939 2.813758 3.082566 3.036669 2.773987 2.920486 2.882044 2.918937 2.992556 2.846838 2.796922 2.874122 3.058024 3.019232 2.718663 2.894274 2.697348 2.789280 2.710694 2.939738 2.851432 2.716891 2.661024 2.719180 2.694105 2.747974 2.787139 2.761247 2.874316 2.788349 2.803963 2.824119 2.779299 2.778050 2.815905 2.840876 2.987325 3.008935 3.167749 3.127960 3.663680 3.915226 4.486599 3.785785 4.780401 5.180477 5.152873 5.199123 5.115573 57.409675 57.410621 57.403315 57.410040 57.415508 57.391130 57.386386 57.411937 57.412457 57.403202 57.396483 57.392342 57.379755 57.388963 57.394435 57.382964 57.393497 57.391512 80.072379 80.071917 105.855087 105.853729 105.842051 105.842162 105.844173 105.843807 1.254803631224D+03 PT27159.300S 2018-01-27T09:20:46.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85923 0.97104 0.84284 1.05368 1.27945 1.08071 0.29236 0.39262 0.30426 1.13242 0.85925 0.96914 0.84189 1.08673 1.29587 1.03491 0.23371 0.40671 0.36972 1.13228 0.85946 0.94316 0.89710 1.07019 1.15830 1.24309 0.26720 0.39050 0.51546 1.13232 0.85942 0.95230 0.87946 1.18742 1.04086 1.23520 0.39474 0.24951 0.48338 1.13245 0.85923 0.97557 0.82490 1.24109 1.14213 1.02855 0.38661 0.25891 0.35101 1.13237 0.85935 0.96341 0.83414 1.11976 1.24019 1.07458 0.27873 0.38559 0.38651 1.15923 0.83104 0.82315 0.75562 1.08275 0.95740 1.05236 0.36006 0.14713 0.28031 1.15920 0.83104 0.82015 0.76755 0.98418 0.95604 1.15533 0.14846 0.14369 0.50740 1.17433 0.81402 0.71765 0.61820 0.85617 0.89748 0.86178 -0.01228 0.17350 -0.01170 1.17443 0.81401 0.73661 0.45236 0.90497 0.73451 0.89733 -0.06872 -0.07531 -0.05106 1.17424 0.81409 0.71739 0.65212 0.87035 0.90129 0.90228 0.06863 0.19440 0.18409 1.17425 0.81412 0.71773 0.64225 0.88437 0.90002 0.88840 0.12515 0.22423 0.14134 1.17425 0.81413 0.71791 0.67194 0.88622 0.91073 0.87778 0.11540 0.21583 0.13202 1.17427 0.81411 0.71836 0.67402 0.86369 0.91263 0.89475 0.08576 0.24183 0.18058 1.17445 0.81392 0.73519 0.48449 0.89722 0.72901 0.90259 -0.03509 -0.06079 -0.09102 1.17420 0.81423 0.72319 0.72336 0.88216 0.91600 0.93512 0.15838 0.20610 0.24780 1.17419 0.81423 0.72215 0.72067 0.94198 0.92274 0.86856 0.25085 0.22474 0.14450 1.17419 0.81423 0.72216 0.72116 0.91629 0.92030 0.89664 0.21493 0.22135 0.18575 1.17445 0.81403 0.79012 0.25463 0.80782 0.91418 0.80601 0.11320 0.05023 0.10309 1.17445 0.81407 0.79174 0.22552 0.85375 0.91413 0.76093 0.05578 0.04394 0.14698 1.17442 0.81391 0.76050 0.55721 0.91339 0.92089 0.76630 0.08082 0.11294 0.19926 1.17443 0.81384 0.76330 0.57171 0.92418 0.91259 0.76198 0.13567 0.05783 0.18698 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0.04559 0.15685 1.17449 0.81395 0.76312 0.58475 0.91656 0.91265 0.74685 0.05227 0.10910 0.19629 1.17447 0.81383 0.76543 0.58556 0.96394 0.91172 0.70468 0.12532 0.05440 0.21754 1.17443 0.81401 0.76279 0.51021 0.92209 0.89411 0.78618 0.04720 0.09335 0.23158 1.17439 0.81408 0.76082 0.51781 0.96718 0.87707 0.76780 0.11660 0.00749 0.21859 1.17464 0.81400 0.80530 0.21895 0.79172 0.91312 0.73721 0.10543 0.10943 0.15473 1.17467 0.81397 0.81161 0.23067 0.79957 0.90780 0.72299 0.04459 0.11050 0.15904 0.51449 0.29043 0.51565 0.28155 0.51546 0.25761 0.51542 0.25115 0.51650 0.29688 0.51299 0.28874 0.50959 0.22442 0.51344 0.26778 0.51252 0.26874 0.50632 0.22944 0.51036 0.28201 0.51008 0.27909 0.49742 0.19165 0.51236 0.26447 0.51021 0.28061 0.50632 0.22662 0.51032 0.27998 0.51274 0.26607 0.50611 0.22480 0.49788 0.20378 0.50400 0.21639 0.50282 0.20365 0.51445 0.27834 0.50177 0.21083 0.43624 0.12284 0.47048 0.14058 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 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263087 -0.277581 -0.499711 -0.402380 -0.216225 -0.320031 -0.447075 -0.463533 -0.078671 0.448264 -0.473002 -0.488873 -0.497101 -0.560105 0.389872 -0.743783 -0.744553 -0.748758 0.220540 0.274794 -0.270021 -0.316886 -0.235955 -0.221832 0.175474 0.224601 0.195074 0.202800 0.226932 0.233430 0.186616 0.198269 0.265994 0.218775 0.218742 0.264238 0.207632 0.210826 0.310935 0.223178 0.209184 0.267060 0.209706 0.221197 0.269091 0.298339 0.279609 0.293528 0.207206 0.287398 0.440917 0.388942 0.00000 -6.66587009e-01 1.34313591e+00 1.10281655e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6943 3.4139 2.8031 4.7310 -185.0844 -142.3054 -156.1489 18.7302 8.7530 3.3709 -23.9048 18.8742 5.0306 18.7302 8.7530 3.3709 12.2984 -46.6640 15.8986 -115.0448 -46.9052 55.0126 -3.8231 -11.0110 -2.1764 5.9772 -7555.9445 -6206.8318 -786.0560 -880.7232 -58.3056 -154.2306 -16.6186 -139.0108 -40.5934 -2050.9794 -1320.7358 -1282.3173 14.2819 -29.8491 -323.5683 0 -1260.8192643 5.804E-9 7.53E-5 -17.7726317,14.0324748,3.7401569,13.9254273,6.5076437,2.5061718 C01 [X(C18H26N2O6)] -0.666587 1.3431359 1.1028165 @ -0.000009556 -0.000061252 -0.000072988 -0.000097111 0.000003461 0.000024497 0.000202618 0.000158563 -0.000016074 -0.000006179 -0.000014841 0.000033496 0.000057057 0.000002665 -0.000177310 0.000181803 -0.000118341 0.000151749 0.000063363 0.000018621 0.000121657 0.000021776 -0.000030227 0.000072001 0.000006686 -0.000057676 -0.000013631 -0.000138395 -0.000006831 -0.000199522 -0.000020216 0.000042210 0.000019056 -0.000026809 0.000025509 -0.000002473 0.000044862 0.000027289 -0.000039635 0.000004871 0.000018547 0.000003566 -0.000001448 0.000055991 0.000010753 0.000032724 -0.000004358 0.000027810 0.000003696 -0.000028305 -0.000001039 -0.000021632 0.000028591 -0.000026032 -0.000058554 0.000084430 0.000057011 0.000125457 -0.000019265 -0.000144515 0.000166240 -0.000046102 0.000009940 -0.000157499 -0.000007080 0.000090386 -0.000037238 0.000042683 -0.000183254 0.000041084 0.000074671 0.000062789 -0.000167802 -0.000123440 0.000457428 -0.000245623 0.000082260 -0.000163993 -0.000021509 -0.000007377 -0.000009558 -0.000016279 -0.000015029 0.000003489 0.000023969 -0.000012018 -0.000004429 0.000014060 -0.000005347 0.000000411 0.000008871 -0.000003220 -0.000015007 -0.000015967 -0.000006571 0.000025312 -0.000046697 0.000030524 0.000008291 0.000022720 0.000015253 0.000010063 0.000002038 -0.000008069 0.000003823 0.000001108 -0.000011080 -0.000039378 0.000009849 0.000019312 -0.000017968 0.000020110 0.000005630 -0.000023766 -0.000012541 -0.000024789 -0.000039721 0.000000905 0.000008040 -0.000009486 -0.000011709 -0.000010606 0.000013260 -0.000026164 -0.000001707 0.000023596 -0.000000998 0.000008435 0.000008316 0.000014489 -0.000005695 0.000025880 0.000010328 0.000003158 0.000025519 -0.000000145 -0.000000141 -0.000031337 -0.000014927 -0.000016372 0.000020231 -0.000003405 0.000014744 -0.000004282 0.000017477 0.000019334 0.000082135 0.000010612 -0.000035894 0.000013963 0.000043924 -0.000104539 -0.000194783 0.000005706 -0.000003751 0.000023751 340.2023999999997 AuxInfo=1/0/N:17,18,16,22,21,24,23,11,12,13,14,9,20,19,26,25,15,10,8,7,2,1,4,6,3,5/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,26.1/rA:52O1O1OOO1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s9;s10s11;s10s12;s8s9;s10;s15;s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s7;s17;s17;s17;s18;s18;s18;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000248616 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H26N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:17,18,16,22,21,24,23,11,12,13,14,9,20,19,26,25,15,10,8,7,2,1,4,6,3,5/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,26.1/rA:52O1O1OOO1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s9;s10s11;s10s12;s8s9;s10;s15;s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s7;s17;s17;s17;s18;s18;s18;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16723.inp" -scrdir="/scratch/" chk=000248616-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 000248616 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000528 0.000114 0.099879 0.023793 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.702447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2458.1394635460 312 728 312 98 98 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 52 52 52 1.00e+00 60 F C18H26N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:17,18,16,22,21,24,23,11,12,13,14,9,20,19,26,25,15,10,8,7,2,1,4,6,3,5/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,26.1/rA:52O1O1OOO1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s9;s10s11;s10s12;s8s9;s10;s15;s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s7;s17;s17;s17;s18;s18;s18;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2379864 0.1369463 0.0940194 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= 21736 NPrTT= 110370 LenC2= 18414 LenP2D= 56267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.64D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 302 302 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1260.13773301242 -1260.17971564743 -0.041982635007 -1260.03307325752 0.146642389903 -1259.69440244960 0.338670807924 -1259.69427782642 0.000124623177 -1259.62958211111 0.064695715309 -1260.30831227710 -0.678730165990 -1260.54693648967 -0.238624212563 -1260.75803262850 -0.211096138836 -1260.80223169601 -0.044199067504 -1260.81606342537 -0.013831729367 -1260.81877938318 -0.002715957806 -1260.81909837694 -0.000318993761 -1260.81914600037 -0.000047623432 -1260.81915744165 -0.000011441274 -1260.81915801450 -0.000000572856 -1260.81915812130 -0.000000106797 -1260.81915816757 -0.000000046272 -1260.81915817084 -0.000000003272 -1260.81915817139 -0.000000000543 -1260.81915817152 -0.000000000137 -1260.81915817149 0.000000000033 -1260.81915817 22 1.254804129928e+03 -7.860750153813e+03 2.886987402168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 730000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.20D+02 9.57D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.83D+02 2.31D+00. 156 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 6.10D-01 7.05D-02. 156 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 5.22D-04 1.29D-03. 94 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 6.55D-08 1.85D-05. 11 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 9.04D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.94D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 732 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.127 -16.231 244.303 5.495 6.943 156.067 551.594 -10.015 432.264 33.958 28.077 292.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10673.400S 2018-01-27T10:05:38.000+01:00 -18.83744 -18.80111 -18.79677 -18.76641 -18.74750 -18.74452 -14.04403 -14.03794 -10.07066 -10.04312 -10.01715 -10.01691 -9.96821 -9.96456 -9.94752 -9.94691 -9.94601 -9.94536 -9.92481 -9.91806 -9.91780 -9.90773 -9.90217 -9.89067 -9.89027 -9.88952 -1.04554 -1.00717 -0.96155 -0.95724 -0.95636 -0.93321 -0.86387 -0.86137 -0.77653 -0.75882 -0.74902 -0.72908 -0.69427 -0.69182 -0.65317 -0.64162 -0.62813 -0.62531 -0.59132 -0.57653 -0.56849 -0.55267 -0.53322 -0.53228 -0.52117 -0.51359 -0.49525 -0.48378 -0.46549 -0.45791 -0.44321 -0.43573 -0.42485 -0.42384 -0.41590 -0.41066 -0.41058 -0.40538 -0.40213 -0.40043 -0.39054 -0.38843 -0.38602 -0.37441 -0.36838 -0.36520 -0.36053 -0.35801 -0.35599 -0.35169 -0.34745 -0.34189 -0.33849 -0.33441 -0.32435 -0.32316 -0.31780 -0.31639 -0.31156 -0.30390 -0.29892 -0.28343 -0.27924 -0.27490 -0.27013 -0.26901 -0.26568 -0.23584 -0.23097 -0.22894 -0.21569 -0.21416 -0.13396 -0.11849 -0.03269 -0.02466 0.00221 0.01650 0.02133 0.02656 0.04416 0.06632 0.07461 0.07896 0.08253 0.09082 0.09259 0.10061 0.10426 0.10841 0.11164 0.11692 0.12046 0.12163 0.12917 0.13211 0.13557 0.14279 0.14402 0.14940 0.15220 0.15549 0.16269 0.16521 0.16938 0.17302 0.17382 0.17597 0.17913 0.18235 0.18690 0.19269 0.19586 0.19951 0.20890 0.21191 0.22129 0.22713 0.22998 0.23086 0.23254 0.23854 0.24061 0.24763 0.25476 0.25762 0.25993 0.26600 0.27655 0.28016 0.28458 0.29225 0.29464 0.29748 0.30503 0.31439 0.31509 0.32666 0.32941 0.33295 0.34048 0.34180 0.34558 0.34621 0.35342 0.36059 0.36376 0.36950 0.37151 0.38058 0.38268 0.38653 0.38885 0.39902 0.40171 0.41697 0.42202 0.42322 0.42479 0.43829 0.44543 0.44839 0.45255 0.46106 0.46961 0.47344 0.47767 0.48940 0.49566 0.50452 0.51239 0.51640 0.52132 0.53090 0.54133 0.54567 0.55338 0.56270 0.57880 0.58327 0.60478 0.60846 0.61982 0.64001 0.65422 0.66621 0.68614 0.69737 0.69814 0.71121 0.71174 0.73165 0.73945 0.75242 0.75335 0.76495 0.77698 0.78104 0.80242 0.81116 0.82098 0.83113 0.83493 0.84141 0.85431 0.85703 0.87109 0.88550 0.89113 0.90587 0.91928 0.93240 0.94478 0.95472 0.95918 0.96913 0.98442 0.99479 1.01199 1.02198 1.02902 1.04070 1.05418 1.05933 1.06653 1.07500 1.09524 1.09784 1.10290 1.11844 1.13464 1.14489 1.15499 1.17217 1.17744 1.17955 1.18614 1.20695 1.20991 1.22509 1.25646 1.26065 1.27955 1.30356 1.30898 1.31076 1.33764 1.38636 1.40185 1.43566 1.48363 1.49161 1.51155 1.54252 1.56200 1.60571 1.68398 1.69053 1.70875 1.74338 22.27754 22.29312 22.43142 22.45297 22.45965 22.54164 22.54786 22.55625 22.60913 22.62217 22.64130 22.64226 22.66135 22.66409 22.67939 22.68639 22.70407 22.70747 31.51375 31.52754 41.42551 41.47475 41.50897 41.53911 41.55446 41.56530 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 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263063 -0.277585 -0.499748 -0.402373 -0.216282 -0.320025 -0.447424 -0.463529 -0.078315 0.449237 -0.472785 -0.489302 -0.497329 -0.560301 0.389345 -0.743887 -0.744407 -0.748380 0.220584 0.274849 -0.270255 -0.316860 -0.235741 -0.221909 0.175568 0.224604 0.195007 0.202715 0.226873 0.233455 0.186699 0.198202 0.265952 0.218782 0.218758 0.264242 0.207599 0.210816 0.311000 0.223167 0.209192 0.267051 0.209646 0.221147 0.269013 0.298369 0.279627 0.293556 0.207156 0.287427 0.440914 0.388948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.263063 -0.277585 -0.058834 -0.013425 -0.216282 -0.320025 -0.136424 -0.165161 0.116691 0.449237 -0.043197 -0.069148 -0.033174 -0.122761 0.389345 -0.061230 -0.044996 -0.048575 0.220584 0.274849 0.009372 -0.023304 -0.028585 0.065519 0.175568 0.224604 0.00000 5.67732273e-01 -1.35707595e+00 -1.14032687e+00 3.22127124e+02 -1.62313453e+01 2.44303000e+02 5.49494836e+00 6.94273098e+00 1.56066910e+02 -10.5744 -6.3246 0.0004 0.0007 0.0007 2.5523 24.7437 27.5210 49.5146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6962 27.3363 49.4741 60.7628 65.7788 80.5164 87.8424 92.6062 104.9185 123.0316 153.8299 156.9365 160.4769 165.6204 173.9717 181.4341 197.8296 206.0014 207.9507 217.1765 219.3076 229.3736 237.8204 256.5583 266.7101 273.1947 289.6527 313.4386 352.7582 370.9210 388.0373 404.2793 411.4944 434.1186 465.9607 474.0365 478.1219 495.5151 511.6904 517.8159 528.0833 538.7568 576.8204 584.2757 586.3278 604.4646 626.5394 648.2809 661.4567 729.3522 734.6496 737.5349 750.0479 771.8306 782.3230 818.1771 844.4457 875.3875 892.0846 909.3493 914.3844 921.0456 929.7474 931.7980 933.3377 941.9520 965.4312 969.7860 972.4496 991.2375 997.2555 998.3061 1016.2412 1027.1280 1031.1368 1050.9250 1059.7376 1085.4878 1095.8984 1127.5570 1132.7091 1140.6151 1163.7468 1177.3144 1197.5431 1199.9746 1209.4316 1218.4539 1234.9997 1238.5986 1251.0753 1264.2541 1276.9717 1287.7384 1303.4587 1313.3073 1314.0551 1327.8051 1334.7790 1341.1476 1345.1106 1359.0682 1364.3044 1375.8126 1385.4858 1393.7155 1448.7276 1450.9876 1453.6551 1456.1554 1461.8086 1468.6005 1474.0784 1483.0176 1485.8893 1488.4684 1490.0062 1507.8650 1579.9792 1591.0034 1604.2167 1646.1770 1648.0756 1658.8259 2949.2941 2960.7773 2971.7302 2975.1172 2981.7587 2989.1167 2989.7307 2993.5169 3034.4902 3047.3390 3053.0761 3067.9291 3076.7267 3087.4160 3091.8098 3096.4336 3099.7861 3105.5921 3110.3145 3129.7417 3158.7401 3163.6558 3178.6446 3517.1805 3530.3641 3532.2311 7.2352 5.6941 6.3331 6.4153 5.1925 5.9226 4.4715 5.6806 6.6208 5.4731 3.9685 3.9920 4.2266 3.1247 4.9884 2.3482 4.2867 3.2811 4.4844 2.8789 1.0950 1.3558 1.9814 2.1735 2.6919 2.2194 6.2018 2.5692 2.8302 2.6499 2.4871 3.4664 2.8545 3.4244 3.0195 2.6526 2.4187 2.4625 1.8838 2.2350 3.4171 1.4348 3.8788 2.3846 2.5373 3.5575 4.1084 3.7317 1.8524 9.3613 6.3209 5.3176 3.2333 1.6113 3.1264 2.6110 1.2335 2.3539 2.2031 2.0675 2.4863 2.0343 1.5256 3.0052 2.6190 2.4391 2.6777 2.3422 3.6896 1.2653 1.7720 1.4023 1.1362 1.7345 1.8275 2.0708 1.9968 2.1271 1.8850 1.7033 1.6601 2.9506 1.9127 2.0557 2.6999 2.3823 1.3029 1.4886 1.6769 2.2578 1.5254 1.5746 1.5682 2.0794 1.3355 1.4039 1.6973 1.3437 1.4119 2.3778 1.5390 1.4974 1.4463 1.1942 1.2222 1.1968 1.3117 1.1129 1.2978 1.0762 1.0854 1.0907 1.1045 1.2481 1.0850 1.0619 1.3901 1.0627 6.7791 6.0857 7.2612 9.2170 6.8408 5.4923 1.0713 1.0732 1.0649 1.0681 1.0390 1.0581 1.0407 1.0370 1.0972 1.0940 1.0945 1.0973 1.0996 1.0986 1.0984 1.0951 1.0997 1.1001 1.0992 1.0909 1.0915 1.0919 1.0700 1.0641 1.0767 1.0768 0.0026 0.0025 0.0091 0.0140 0.0132 0.0226 0.0203 0.0287 0.0429 0.0488 0.0553 0.0579 0.0641 0.0505 0.0890 0.0455 0.0988 0.0820 0.1143 0.0800 0.0310 0.0420 0.0660 0.0843 0.1128 0.0976 0.3066 0.1487 0.2075 0.2148 0.2206 0.3338 0.2848 0.3802 0.3863 0.3512 0.3258 0.3562 0.2906 0.3531 0.5615 0.2454 0.7604 0.4796 0.5139 0.7658 0.9502 0.9240 0.4775 2.9340 2.0100 1.7042 1.0717 0.5656 1.1274 1.0298 0.5182 1.0628 1.0330 1.0073 1.2248 1.0168 0.7770 1.5373 1.3442 1.2751 1.4705 1.2978 2.0557 0.7325 1.0383 0.8234 0.6914 1.0781 1.1448 1.3475 1.3213 1.4767 1.3338 1.2759 1.2549 2.2617 1.5262 1.6788 2.2813 2.0212 1.1229 1.3021 1.5069 2.0408 1.4067 1.4828 1.5067 2.0317 1.3369 1.4267 1.7268 1.3958 1.4821 2.5199 1.6406 1.6296 1.5861 1.3319 1.3823 1.3697 1.6220 1.3805 1.6157 1.3445 1.3665 1.3860 1.4140 1.6172 1.4114 1.3862 1.8183 1.4236 9.9707 9.0762 11.0099 14.7161 10.9474 8.9045 5.4904 5.5429 5.5408 5.5701 5.4427 5.5702 5.4806 5.4750 5.9526 5.9854 6.0109 6.0849 6.1326 6.1699 6.1861 6.1863 6.2259 6.2516 6.2652 6.2961 6.4166 6.4387 6.3695 7.7554 7.9067 7.9158 0.2969 2.3608 1.5364 2.3719 1.2907 2.6061 5.3506 1.8976 2.9298 1.8040 6.5309 2.2972 0.6164 4.5505 7.5095 3.0344 5.4570 3.2675 5.0003 8.9657 0.6737 0.0786 2.0092 2.9192 2.7163 0.2145 2.7515 0.2170 0.1895 0.1118 4.0269 10.8418 5.1573 1.7618 24.1396 5.8114 10.2888 21.4792 43.5275 27.5798 7.0994 99.2187 7.0162 88.0821 73.4160 6.6537 7.4097 16.8540 72.8201 6.2246 25.3454 12.9771 5.3648 2.5535 3.1231 15.3751 330.6211 20.5386 8.5210 0.1698 6.5317 4.9471 0.1640 5.3322 12.2604 2.9627 4.5644 18.7125 0.6502 37.1987 5.4080 3.6243 85.7472 15.1198 22.2089 1.2790 738.2398 208.1517 2.1259 13.4129 5.1994 4.1366 0.5010 8.8700 11.1608 69.5005 21.1039 13.0531 26.3733 18.0409 23.4120 1.8374 5.1878 27.7675 0.6009 69.0679 25.3306 4.4472 3.4966 122.0269 7.5912 69.8415 28.8422 27.9246 18.9465 33.4457 156.8352 36.7819 142.8332 7.9912 8.7348 47.3963 20.6851 48.7521 8.3624 14.1909 177.4486 5.3661 222.7691 265.9557 200.5571 150.3146 33.9533 86.0597 16.6114 9.0574 57.3772 31.9500 21.8369 52.7755 34.5210 26.2155 24.0625 37.6125 56.7511 7.5262 41.4503 20.3091 37.0550 19.6385 11.3774 5.8104 15.0257 18.4873 0.8491 0.3705 978.7687 79.9995 41.2500 12.5368 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.16 0.10 -0.13 -0.02 -0.04 -0.03 0.02 -0.02 0.33 -0.07 -0.09 -0.31 0.07 0.09 0.02 -0.03 -0.03 0.06 0.01 0.01 -0.04 -0.03 -0.01 0.04 -0.03 0.01 0.02 -0.01 -0.01 -0.04 -0.02 0.04 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.03 -0.05 -0.01 -0.02 -0.02 0.00 0.05 0.00 -0.04 -0.07 0.00 0.02 0.06 -0.01 -0.02 0.07 0.09 0.06 -0.07 -0.03 -0.03 0.01 0.10 0.08 -0.04 -0.04 -0.04 0.02 0.04 0.02 0.16 -0.05 -0.06 -0.11 0.04 0.03 0.16 -0.05 -0.06 -0.10 -0.02 0.02 0.02 -0.01 0.04 -0.02 -0.01 0.06 0.01 -0.07 -0.01 0.02 -0.05 0.00 0.02 -0.02 0.02 -0.01 0.00 0.04 -0.04 -0.06 -0.02 -0.03 -0.06 -0.02 -0.03 0.03 -0.03 -0.09 -0.02 -0.06 -0.07 -0.01 -0.06 -0.09 -0.05 -0.02 0.00 0.01 0.03 0.05 0.00 0.02 0.06 0.00 0.02 0.08 0.00 0.00 0.07 -0.04 -0.04 0.06 0.00 -0.04 0.09 -0.04 -0.01 0.08 0.17 0.14 -0.18 -0.03 -0.02 0.13 0.00 -0.05 0.32 -0.06 -0.08 -0.21 0.02 0.02 0.26 -0.07 -0.09 -0.30 -0.03 -0.12 0.07 0.02 0.05 0.14 -0.01 0.04 -0.11 0.00 0.00 -0.19 -0.05 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