Gaussian 09 GINC-KIMIK2020 CBGUSER 000115917 EM64L-G09RevD.01 29-Aug-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 324.24759999999975 0 1 AuxInfo=1/0/N:5,6,7,8,21,23,22,24,17,19,18,20,15,16,25,26,9,10,13,14,11,12,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:58OONNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1;s2;;;s13;s14;s11;s12;s11;s12;s13s17;s14s18;s13s19;s14s20;s3s15;s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18351.inp" -scrdir="/scratch/" chk=000115917.chk nprocshared=4 mem=7GB #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 000115917 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 26 26 9 11 10 12 25 55 56 26 57 58 6 7 27 28 8 29 30 9 31 32 10 33 34 35 36 37 38 17 19 18 20 15 21 23 16 22 24 25 39 40 26 41 42 21 43 22 44 23 45 24 46 47 48 49 50 51 52 53 54 1.4208 1.3708 1.4209 1.3708 1.4591 1.0192 1.0191 1.4589 1.0192 1.0192 1.5296 1.5271 1.0968 1.0968 1.5272 1.0968 1.0969 1.5222 1.0972 1.0974 1.5222 1.0971 1.0974 1.0978 1.0961 1.0979 1.0961 1.3949 1.3949 1.395 1.3948 1.4911 1.3949 1.3949 1.4912 1.395 1.3948 1.5353 1.0983 1.0983 1.5354 1.0984 1.0982 1.3948 1.0865 1.3948 1.0866 1.3947 1.0859 1.3948 1.0859 1.0869 1.0868 1.0869 1.0868 1.096 1.0963 1.096 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 9 10 25 25 55 26 26 57 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 1 1 1 7 7 35 2 2 2 8 8 37 1 1 17 2 2 18 15 15 21 16 16 22 13 13 13 25 25 39 14 14 14 26 26 41 11 11 21 12 12 22 11 11 23 12 12 24 13 13 17 14 14 18 13 13 19 14 14 20 3 3 3 15 15 51 4 4 4 16 16 53 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 11 12 55 56 56 57 58 58 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 17 19 19 18 20 20 21 23 23 22 24 24 25 39 40 39 40 40 26 41 42 41 42 42 21 43 43 22 44 44 23 45 45 24 46 46 17 47 47 18 48 48 19 49 49 20 50 50 15 51 52 51 52 52 16 53 54 53 54 54 116.8311 116.8216 109.6007 109.3703 106.3117 109.6088 109.3688 106.307 111.3355 109.4236 109.655 109.6956 109.4905 107.1464 111.3426 109.6562 109.4241 109.4901 109.691 107.1421 111.6572 110.2932 110.2007 109.4173 109.2474 105.8531 111.651 110.2909 110.2066 109.4158 109.2494 105.8556 108.8618 111.6257 109.1343 107.7706 110.0552 109.3771 108.8532 111.6204 109.1312 107.7746 110.0566 109.3886 119.9878 120.0081 120.0041 119.9849 120.0171 119.998 120.0303 119.974 119.9956 120.0213 119.9706 120.0081 112.1137 109.5914 109.6402 109.8808 109.9483 105.4508 112.1172 109.5896 109.6399 109.8845 109.9418 105.4521 119.9873 120.3158 119.6969 120.0004 120.3097 119.6899 120.0052 122.3233 117.6503 120.0047 122.3173 117.6569 120.0099 120.7024 119.2876 119.9939 120.7071 119.2989 119.9979 120.6773 119.3243 119.995 120.6921 119.3124 111.5758 108.6895 109.0952 110.1032 110.1536 107.1045 111.5739 108.6874 109.1054 110.0964 110.1532 107.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 11 11 11 9 9 12 12 12 10 10 55 55 55 56 56 56 57 57 57 58 58 58 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 21 21 21 23 23 23 15 15 23 23 15 15 21 21 22 22 22 24 24 24 16 16 24 24 16 16 22 22 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 11 11 43 43 12 12 44 44 11 11 45 45 12 12 46 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 11 11 10 10 10 12 12 25 25 25 25 25 25 26 26 26 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 15 15 21 21 21 21 23 23 23 23 16 16 16 16 16 16 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 35 36 17 19 8 37 38 18 20 15 51 52 15 51 52 16 53 54 16 53 54 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 21 43 21 43 23 45 23 45 22 44 22 44 24 46 24 46 25 39 40 25 39 40 17 47 17 47 19 49 19 49 26 41 42 26 41 42 18 48 18 48 20 50 20 50 3 51 52 3 51 52 3 51 52 4 53 54 4 53 54 4 53 54 13 47 13 47 14 48 14 48 13 49 13 49 14 50 14 50 -150.7998 -31.9586 89.0607 149.9976 -29.9735 -150.8215 -31.9839 89.0442 150.0018 -29.9686 -60.2423 178.1599 61.6934 -176.4243 61.9779 -54.4885 -60.2461 178.1673 61.6949 -176.426 61.9873 -54.4851 -178.6304 -57.3019 59.9449 59.9442 -178.7273 -61.4804 -57.3069 64.0216 -178.7315 -178.2542 59.862 -56.6507 -56.9875 -178.8714 64.616 60.3264 -61.5575 -178.0702 -178.2985 59.8253 -56.6926 60.2762 -61.6001 -178.118 -57.0295 -178.9058 64.5763 179.3314 58.1024 -61.1003 -58.2812 -179.5102 61.2871 57.1784 -64.0506 176.7467 179.344 58.124 -61.0959 -58.2766 -179.4966 61.2835 57.1862 -64.0338 176.7464 -179.9733 -0.025 -0.0022 179.946 179.9715 -1.7402 0.0005 178.2887 -179.9756 -0.0271 -0.0052 179.9433 179.9709 -1.7418 0.0005 178.2878 -89.9869 147.7205 32.4263 89.9955 -32.297 -147.5913 179.9948 0.1109 0.0124 -179.8716 -179.9965 0.2608 -0.0141 -179.7567 -89.9897 147.7119 32.4173 89.9989 -32.2995 -147.5941 179.9891 0.1138 0.0005 -179.8749 -179.9938 0.2553 -0.0052 -179.7561 -178.8865 -58.111 59.7905 -56.7587 64.0168 -178.0817 58.8756 179.6511 -62.4474 -178.8841 -58.1172 59.7816 -56.7536 64.0133 -178.0879 58.8806 179.6475 -62.4538 -0.0042 179.8814 -179.9528 -0.0672 0.0047 179.8818 -179.9441 -0.067 0.0077 179.7537 -178.3594 1.3867 0.0047 179.759 -178.3612 1.3932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 14784 LenP2D= 45087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.37D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00242 0.00284 0.00299 0.00339 0.00401 0.00407 0.00472 0.00556 0.00883 0.00891 0.00911 0.01415 0.01437 0.01617 0.01632 0.02006 0.02078 0.02139 0.02142 0.02152 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02175 0.02186 0.02428 0.02715 0.02944 0.02981 0.03548 0.03582 0.03646 0.03921 0.04191 0.04262 0.04321 0.04406 0.04630 0.04848 0.04866 0.04899 0.05079 0.05356 0.05442 0.05465 0.05544 0.05603 0.05802 0.05950 0.08281 0.08287 0.08349 0.08368 0.08749 0.09028 0.09132 0.09283 0.10918 0.11165 0.12003 0.12128 0.12156 0.12211 0.12303 0.12648 0.12761 0.12820 0.13573 0.14137 0.14214 0.15326 0.15760 0.15983 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16057 0.18709 0.20611 0.21533 0.21887 0.21899 0.21907 0.21949 0.21970 0.22000 0.22012 0.22213 0.22436 0.22908 0.22965 0.23423 0.23786 0.23996 0.24291 0.24981 0.25000 0.25006 0.27795 0.28246 0.28936 0.29518 0.29690 0.30154 0.30340 0.31330 0.32363 0.33322 0.33605 0.33680 0.33833 0.33864 0.33877 0.33904 0.33919 0.33973 0.33999 0.34022 0.34033 0.34037 0.34039 0.34088 0.34101 0.34117 0.34127 0.34135 0.34190 0.34456 0.34691 0.35132 0.35175 0.35181 0.35194 0.35216 0.35289 0.35340 0.35746 0.37089 0.40888 0.42167 0.42258 0.42333 0.42464 0.42672 0.44465 0.44471 0.44495 0.44645 0.45429 0.46474 0.46479 0.46489 0.46495 0.46570 0.47143 0.47829 0.50828 0.52055 RFO step: Lambda=-3.47352844D-09. 1 2 0.00070808 0.00000036 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.78374 2.65755 2.78374 2.65756 2.78783 1.93718 1.93519 2.78782 1.93718 1.93519 2.92007 2.92039 2.09750 2.09736 2.92039 2.09735 2.09750 2.89187 2.09189 2.09199 2.89187 2.09189 2.09199 2.09897 2.09909 2.09896 2.09909 2.67821 2.67689 2.67821 2.67689 2.87251 2.68759 2.67430 2.87251 2.68759 2.67430 2.93411 2.08813 2.09694 2.93411 2.08813 2.09694 2.65878 2.06840 2.65878 2.06840 2.67347 2.06758 2.67347 2.06758 2.07359 2.07359 2.07334 2.07334 2.09060 2.11180 2.09059 2.11180 2.05441 2.05442 1.99038 2.00292 1.95485 1.99038 2.00292 1.95485 1.96531 1.90423 1.90478 1.91546 1.91414 1.85671 1.96531 1.90478 1.90423 1.91414 1.91546 1.85671 1.95752 1.92052 1.92147 1.89798 1.89875 1.86505 1.95753 1.92052 1.92146 1.89798 1.89875 1.86505 1.86827 1.91469 1.91402 1.93617 1.93652 1.89414 1.86827 1.91469 1.91403 1.93617 1.93651 1.89414 2.01602 2.17560 2.09155 2.01602 2.17560 2.09155 2.11109 2.11751 2.05398 2.11109 2.11751 2.05398 1.96024 1.94147 1.92251 1.87867 1.89113 1.86645 1.96025 1.94146 1.92252 1.87867 1.89113 1.86645 2.09174 2.06988 2.12156 2.09174 2.06988 2.12156 2.08287 2.11565 2.08465 2.08287 2.11565 2.08465 2.12020 2.08385 2.07909 2.12020 2.08386 2.07909 2.12603 2.08051 2.07664 2.12603 2.08051 2.07664 1.92802 1.88929 1.99455 1.89717 1.89083 1.86090 1.92802 1.88930 1.99455 1.89717 1.89083 1.86090 -3.13949 -1.03729 1.04145 -3.13090 0.00643 -3.13949 -1.03729 1.04146 -3.13092 0.00640 -1.08326 3.12459 1.05410 2.91160 0.83626 -1.23423 -1.08329 3.12456 1.05407 2.91155 0.83622 -1.23427 -3.12527 -0.99535 1.02672 1.02671 -3.12656 -1.10449 -0.99535 1.13456 -3.12655 -3.12703 1.04098 -1.01021 -1.00218 -3.11736 1.11464 1.03154 -1.08364 -3.13483 -3.12703 1.04098 -1.01021 1.03154 -1.08364 -3.13483 -1.00218 -3.11736 1.11464 -3.12562 1.06911 -1.03778 -0.99753 -3.08598 1.09031 1.02775 -1.06071 3.11559 -3.12559 1.06913 -1.03775 -0.99750 -3.08596 1.09034 1.02777 -1.06069 3.11561 3.14008 0.00325 0.00253 -3.13430 -3.14015 -0.00282 -0.00300 3.13434 3.14007 0.00324 0.00253 -3.13430 -3.14014 -0.00281 -0.00299 3.13434 -1.38525 2.79087 0.72443 1.71781 -0.38926 -2.45570 3.10291 -0.04872 -0.00151 3.13005 -3.10325 0.04198 0.00102 -3.13693 -1.38520 2.79092 0.72448 1.71787 -0.38920 -2.45564 3.10292 -0.04871 -0.00151 3.13005 -3.10326 0.04197 0.00102 -3.13693 -3.12215 -1.05161 0.96404 -0.97927 1.09127 3.10692 1.03339 3.10393 -1.16360 -3.12216 -1.05162 0.96403 -0.97928 1.09126 3.10691 1.03338 3.10392 -1.16362 -0.00025 -3.13183 3.13644 0.00486 -0.00025 -3.13183 3.13643 0.00486 0.00121 3.13917 -3.13619 0.00176 0.00121 3.13917 -3.13620 0.00176 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00065 -0.00062 -0.00066 -0.00067 -0.00064 -0.00068 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00067 -0.00064 -0.00067 -0.00068 -0.00065 -0.00069 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00010 0.00008 0.00009 0.00010 0.00008 0.00009 0.00012 0.00010 0.00011 0.00010 0.00008 0.00009 0.00011 0.00008 0.00010 0.00012 0.00010 0.00011 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 2.78371 2.65757 2.78371 2.65757 2.78782 1.93718 1.93519 2.78782 1.93718 1.93519 2.92006 2.92038 2.09750 2.09736 2.92038 2.09736 2.09750 2.89187 2.09189 2.09199 2.89187 2.09189 2.09199 2.09898 2.09909 2.09897 2.09909 2.67820 2.67690 2.67820 2.67690 2.87251 2.68758 2.67431 2.87251 2.68758 2.67431 2.93411 2.08813 2.09694 2.93411 2.08813 2.09694 2.65878 2.06840 2.65878 2.06840 2.67346 2.06758 2.67346 2.06758 2.07359 2.07359 2.07334 2.07334 2.09059 2.11179 2.09059 2.11179 2.05441 2.05441 1.99038 2.00290 1.95485 1.99038 2.00291 1.95485 1.96530 1.90423 1.90479 1.91546 1.91414 1.85671 1.96530 1.90479 1.90423 1.91415 1.91546 1.85671 1.95751 1.92053 1.92146 1.89797 1.89875 1.86507 1.95752 1.92053 1.92146 1.89797 1.89875 1.86507 1.86826 1.91472 1.91402 1.93617 1.93652 1.89412 1.86826 1.91472 1.91403 1.93618 1.93652 1.89412 2.01601 2.17560 2.09156 2.01601 2.17560 2.09156 2.11109 2.11750 2.05398 2.11109 2.11750 2.05398 1.96023 1.94149 1.92250 1.87864 1.89114 1.86648 1.96024 1.94149 1.92250 1.87864 1.89114 1.86647 2.09173 2.06988 2.12157 2.09173 2.06988 2.12157 2.08287 2.11563 2.08468 2.08287 2.11563 2.08468 2.12020 2.08385 2.07909 2.12020 2.08385 2.07909 2.12603 2.08050 2.07666 2.12603 2.08050 2.07666 1.92802 1.88928 1.99455 1.89716 1.89084 1.86091 1.92802 1.88928 1.99455 1.89716 1.89084 1.86091 -3.13947 -1.03726 1.04148 -3.13094 0.00636 -3.13948 -1.03726 1.04148 -3.13096 0.00633 -1.08337 3.12450 1.05401 2.91151 0.83619 -1.23430 -1.08339 3.12448 1.05399 2.91148 0.83616 -1.23433 -3.12554 -0.99562 1.02645 1.02645 -3.12682 -1.10474 -0.99562 1.13430 -3.12681 -3.12725 1.04077 -1.01045 -1.00241 -3.11758 1.11440 1.03131 -1.08385 -3.13506 -3.12726 1.04076 -1.01044 1.03131 -1.08385 -3.13506 -1.00241 -3.11758 1.11440 -3.12565 1.06906 -1.03781 -0.99755 -3.08603 1.09029 1.02773 -1.06075 3.11557 -3.12562 1.06908 -1.03779 -0.99753 -3.08601 1.09031 1.02775 -1.06073 3.11559 3.14007 0.00324 0.00255 -3.13428 -3.14014 -0.00283 -0.00302 3.13430 3.14006 0.00324 0.00255 -3.13428 -3.14013 -0.00282 -0.00302 3.13430 -1.38590 2.79025 0.72377 1.71714 -0.38990 -2.45638 3.10287 -0.04875 -0.00153 3.13003 -3.10322 0.04202 0.00103 -3.13691 -1.38587 2.79028 0.72381 1.71718 -0.38985 -2.45633 3.10288 -0.04874 -0.00153 3.13003 -3.10323 0.04201 0.00104 -3.13691 -3.12205 -1.05153 0.96413 -0.97917 1.09135 3.10702 1.03351 3.10403 -1.16349 -3.12206 -1.05154 0.96412 -0.97917 1.09135 3.10701 1.03350 3.10402 -1.16350 -0.00024 -3.13183 3.13644 0.00485 -0.00024 -3.13183 3.13644 0.00485 0.00122 3.13917 -3.13617 0.00178 0.00122 3.13917 -3.13618 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.003305 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162133e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 26 26 9 11 10 12 25 55 56 26 57 58 6 7 27 28 8 29 30 9 31 32 10 33 34 35 36 37 38 17 19 18 20 15 21 23 16 22 24 25 39 40 26 41 42 21 43 22 44 23 45 24 46 47 48 49 50 51 52 53 54 1.4731 1.4063 1.4731 1.4063 1.4753 1.0251 1.0241 1.4753 1.0251 1.0241 1.5452 1.5454 1.1099 1.1099 1.5454 1.1099 1.1099 1.5303 1.107 1.107 1.5303 1.107 1.107 1.1107 1.1108 1.1107 1.1108 1.4172 1.4165 1.4172 1.4165 1.5201 1.4222 1.4152 1.5201 1.4222 1.4152 1.5527 1.105 1.1097 1.5527 1.105 1.1097 1.407 1.0945 1.407 1.0945 1.4147 1.0941 1.4147 1.0941 1.0973 1.0973 1.0972 1.0972 1.1063 1.1175 1.1063 1.1175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 9 10 25 25 55 26 26 57 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 1 1 1 7 7 35 2 2 2 8 8 37 1 1 17 2 2 18 15 15 21 16 16 22 13 13 13 25 25 39 14 14 14 26 26 41 11 11 21 12 12 22 11 11 23 12 12 24 13 13 17 14 14 18 13 13 19 14 14 20 3 3 3 15 15 51 4 4 4 16 16 53 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 11 12 55 56 56 57 58 58 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 17 19 19 18 20 20 21 23 23 22 24 24 25 39 40 39 40 40 26 41 42 41 42 42 21 43 43 22 44 44 23 45 45 24 46 46 17 47 47 18 48 48 19 49 49 20 50 50 15 51 52 51 52 52 16 53 54 53 54 54 117.7091 117.7095 114.0405 114.7589 112.0048 114.0406 114.7591 112.0049 112.6042 109.1042 109.1359 109.7475 109.672 106.3816 112.6039 109.136 109.1043 109.6721 109.7476 106.3816 112.1576 110.0378 110.0919 108.7464 108.7904 106.8597 112.158 110.0377 110.0918 108.7461 108.7905 106.8597 107.0439 109.7039 109.6654 110.9344 110.9542 108.5261 107.0437 109.7039 109.6656 110.9346 110.9541 108.526 115.5097 124.6528 119.837 115.5096 124.653 119.837 120.9564 121.3242 117.6842 120.9565 121.3242 117.6841 112.3137 111.2379 110.1519 107.6401 108.3537 106.9398 112.3139 111.2376 110.152 107.6401 108.3537 106.9396 119.8477 118.5953 121.5564 119.8477 118.5953 121.5564 119.3399 121.2177 119.4419 119.3399 121.2178 119.4418 121.4785 119.3961 119.123 121.4785 119.3961 119.1229 121.8125 119.2044 118.9828 121.8125 119.2044 118.9828 110.4673 108.2486 114.2793 108.6999 108.3366 106.6217 110.4674 108.2487 114.2791 108.6998 108.3367 106.6216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 11 11 11 9 9 12 12 12 10 10 55 55 55 56 56 56 57 57 57 58 58 58 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 21 21 21 23 23 23 15 15 23 23 15 15 21 21 22 22 22 24 24 24 16 16 24 24 16 16 22 22 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 11 11 43 43 12 12 44 44 11 11 45 45 12 12 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 11 11 10 10 10 12 12 25 25 25 25 25 25 26 26 26 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 15 15 21 21 21 21 23 23 23 23 16 16 16 16 16 16 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 35 36 17 19 8 37 38 18 20 15 51 52 15 51 52 16 53 54 16 53 54 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 21 43 21 43 23 45 23 45 22 44 22 44 24 46 24 46 25 39 40 25 39 40 17 47 17 47 19 49 19 49 26 41 42 26 41 42 18 48 18 48 20 50 20 50 3 51 52 3 51 52 3 51 52 4 53 54 4 53 54 4 53 54 13 47 13 47 14 48 14 48 13 49 13 49 14 50 14 -179.8796 -59.4324 59.671 -179.3872 0.3684 -179.8796 -59.4322 59.6712 -179.3887 0.3665 -62.0662 179.026 60.3957 166.8221 47.9143 -70.716 -62.068 179.0242 60.394 166.8197 47.9119 -70.7183 -179.0647 -57.0296 58.8265 58.8264 -179.1386 -63.2824 -57.0296 65.0055 -179.1384 -179.1655 59.6438 -57.8809 -57.4206 -178.6114 63.8639 59.103 -62.0877 -179.6124 -179.1657 59.6437 -57.8808 59.1029 -62.0877 -179.6123 -57.421 -178.6116 63.8639 -179.0849 61.2553 -59.4605 -57.1541 -176.8138 62.4704 58.8855 -60.7743 178.5099 -179.0833 61.2569 -59.4589 -57.1526 -176.8123 62.4719 58.8868 -60.7729 178.5113 179.9133 0.1861 0.1451 -179.5821 -179.9173 -0.1614 -0.1716 179.5842 179.9128 0.1858 0.1449 -179.5821 -179.9166 -0.1608 -0.1713 179.5845 -79.3689 159.9051 41.5066 98.4231 -22.3029 -140.7013 177.7836 -2.7914 -0.0864 179.3385 -177.8033 2.4054 0.0584 -179.7328 -79.3661 159.9079 41.5097 98.4264 -22.2996 -140.6978 177.7842 -2.791 -0.0863 179.3384 -177.8038 2.4049 0.0585 -179.7328 -178.8862 -60.2529 55.2354 -56.108 62.5252 178.0136 59.209 177.8422 -66.6695 -178.8866 -60.2533 55.235 -56.1086 62.5247 178.013 59.2082 177.8415 -66.6702 -0.0142 -179.4407 179.7047 0.2782 -0.0143 -179.4406 179.7044 0.2782 0.0695 179.8612 -179.6907 0.101 0.0692 179.861 -179.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 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0.00952 -0.00267 0.01578 -0.01395 -0.02736 0.00107 0.00817 0.00470 -0.00062 -0.00045 0.27975 0.28740 0.08032 -0.05777 0.02360 -0.31129 0.32752 0.14947 0.21417 0.17607 0.00879 -0.01044 0.00273 0.00273 0.00020 0.00267 0.00279 0.00016 0.00296 -0.00341 -0.00185 0.00155 0.00160 -0.00076 -0.00151 -0.00139 -0.00005 0.00027 -0.00053 -0.00046 -0.00011 -0.00013 0.00057 0.00062 -0.00782 0.00648 -0.00056 -0.00058 -0.00008 0.00000 0.00178 0.00000 -0.00001 0.00054 0.00004 0.00000 0.00000 0.00074 0.00000 0.00104 0.00000 0.00027 0.00000 0.00038 0.00006 -0.00001 -0.00001 0.00055 -0.00034 0.00036 0.00004 0.00009 0.00000 0.00099 0.00000 -0.00008 -0.00036 0.00000 -0.00736 -0.00766 -0.00246 0.00523 -0.00876 -0.00932 0.00217 0.00044 0.01070 -0.01818 -0.01912 -0.01321 -0.00487 0.01095 -0.01571 0.01004 -0.00234 -0.00050 -0.00386 0.00362 0.00962 -0.01369 -0.01175 0.08155 0.08269 -0.01196 0.04947 0.04845 -0.03889 0.03174 -0.00874 -0.02895 0.03594 0.05959 0.03523 -0.03486 0.02886 -0.04619 -0.03270 0.00007 0.02341 0.01860 0.02710 -0.04095 0.01753 0.02444 -0.02895 -0.00432 0.02441 0.05101 0.06661 -0.01414 0.02633 -0.04299 0.02326 0.00192 -0.00670 0.00708 0.00479 -0.01949 0.02036 0.00256 -0.00404 -0.01814 -0.01750 -0.02798 0.02433 -0.00097 0.00065 0.03736 -0.03898 -0.71015 0.37852 -0.11618 -0.01447 0.04791 -0.01675 -0.12416 0.06568 0.22340 0.26475 0.01025 -0.05417 0.26000 0.34105 0.27541 -0.17588 0.03800 -0.11715 1.27483 -0.49691 -0.51279 0.45504 0.27746 0.00035 -0.02774 0.09405 -0.17609 -0.23676 0.05665 -0.14904 -0.18385 0.24811 0.13272 -0.15558 -0.10082 -0.08622 -0.29119 0.04126 0.05907 0.21720 -0.20813 0.25144 -0.19732 -0.14790 -0.10355 -0.14385 0.02571 -0.04895 -0.20581 0.16014 0.18719 -0.17270 -0.06108 0.15749 0.05631 -0.33763 -0.35533 -0.03841 -0.06762 0.10910 -0.02041 0.14475 -0.12335 0.07718 -0.03549 -0.08327 0.08575 0.07073 -0.14549 0.19699 0.09837 -0.01937 -0.02865 0.01258 0.11943 0.00675 0.06578 0.07603 0.01361 0.07353 -0.08607 -0.15870 0.03523 0.05307 0.12686 0.10208 -0.10365 -0.02440 -0.10119 0.05215 -0.06417 -0.06568 -0.01535 0.03784 -0.10653 -0.03193 -0.09374 0.02765 -0.03726 0.03539 -0.00482 0.04979 -0.00032 0.12627 -0.16723 -0.06670 -0.06364 -0.10417 0.05824 0.31429 -0.26950 0.14150 -0.04312 0.10787 0.08698 0.03398 0.19508 0.00759 0.42348 0.19335 -0.09152 0.18031 0.16425 -0.19802 0.25375 0.77206 -0.45026 -0.34179 -0.77379 -0.74333 -0.75724 0.24019 -0.24662 0.23230 0.20834 0.04549 -0.14196 -0.15021 0.09711 0.16894 0.22113 0.16097 -0.02202 0.11346 -0.05954 0.19243 0.32588 -1.20264 1.36392 0.61850 0.13295 -0.67262 -0.61644 -0.07979 -0.06868 0.08394 -0.03967 0.04507 0.10300 -0.04204 0.01378 -0.02146 0.02482 -0.01161 -0.00861 -0.10489 -0.10674 0.02559 -0.08039 0.20377 0.20612 0.08758 -0.00345 0.01454 0.02443 -0.04946 0.01546 0.01071 -0.01382 0.00718 -0.01343 -0.03206 0.03805 0.07428 -0.05530 -0.11713 -0.11781 -0.01196 0.00308 -0.01011 0.08945 -0.09096 0.01052 0.05445 0.05166 -0.03092 0.03503 -0.04822 -0.04846 -0.00198 -0.02045 -0.02105 -0.00094 -0.01044 0.01223 0.00674 -0.00559 -0.00593 0.00003 -0.00951 -0.01012 -0.00009 -0.00022 -0.01062 -0.01024 0.00075 0.00103 -0.01001 -0.01059 -0.05973 0.04943 0.00377 0.00388 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.0004 2.6854 -0.0003 2.6854 -178.5000 -146.7720 -157.6502 -0.0031 20.0793 0.0009 -17.5259 14.2021 3.3239 -0.0031 20.0793 0.0009 -0.2513 58.7750 0.0072 0.0176 227.1099 -0.0481 -0.0044 -17.2630 -0.0036 114.0750 -43555.1652 -2110.6802 -958.1704 -0.6906 3887.3829 0.0627 -0.0286 253.6670 -0.0004 -6238.1476 -7384.9774 -636.1516 0.0603 100.0464 0.0327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:5,6,7,8,21,23,22,24,17,19,18,20,15,16,25,26,9,10,13,14,11,12,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:58OONNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1;s2;;;s13;s14;s11;s12;s11;s12;s13s17;s14s18;s13s19;s14s20;s3s15;s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2633576 0.0264587 0.0262771 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= 283 283 283 283 283 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 14246 LenP2D= 43668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.32D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 262 265 267 267 269 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.40560491803 -1115.57361628830 -0.168011370274 -1115.90436506754 -0.330748779235 -1115.91633405834 -0.011968990799 -1115.93569197423 -0.019357915893 -1115.93720216326 -0.001510189024 -1115.93721300105 -0.000010837794 -1115.93722061894 -0.000007617894 -1115.93745894142 -0.000238322480 -1115.93746304386 -0.000004102440 -1115.93746246409 0.000000579774 -1115.93746320599 -0.000000741897 -1115.93746321552 -0.000000009532 -1115.93746321559 -0.000000000076 -1115.93746321565 -0.000000000057 -1115.93746322 15 1.111966502961e+03 -6.560824912212e+03 2.351365981588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46707814e-04 1.05652265e+00 -1.34707593e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002375277 -0.002517306 0.033541748 0.002384497 -0.002506462 -0.033465269 0.011357589 0.004213441 -0.005713969 -0.011403316 0.004363712 0.005742854 0.000584472 -0.001043159 0.007010598 -0.000627076 -0.000955892 -0.007007367 0.003007309 -0.002783700 0.002024231 -0.002962382 -0.002778912 -0.001943195 -0.022253310 -0.003866855 -0.008550166 0.022198114 -0.003795704 0.008465703 0.004032371 0.000018390 -0.007488750 -0.004052483 0.000037135 0.007437288 0.014168879 0.005083047 -0.003704807 -0.014292590 0.005156683 0.003606090 0.007742512 0.002686707 -0.004181836 -0.007692325 0.002697586 0.004231930 -0.001637291 0.000335384 0.017024814 0.001691877 0.000306529 -0.017122537 0.004439246 -0.000277370 -0.017831487 -0.004480360 -0.000260592 0.017871176 -0.004879755 -0.002016191 0.006438090 0.004940122 -0.002059996 -0.006268198 -0.003852552 -0.002090653 -0.003197805 0.004055403 -0.002185852 0.003175908 -0.002176928 -0.002561487 0.000499268 0.002230682 -0.002637380 -0.000524001 0.000123999 0.006084112 -0.005414141 -0.000233319 -0.005765117 -0.005559122 0.000228067 -0.005788653 0.005576267 -0.000111418 0.006028366 0.005361865 -0.000398364 -0.006099227 0.003041563 0.000612475 0.006047873 0.003023428 0.000400838 -0.006141671 -0.003068226 -0.000601813 0.006071564 -0.003041899 0.004146896 0.005539880 -0.005560033 -0.000549781 -0.005947988 -0.008471402 -0.004144550 0.005504571 0.005546382 0.000544756 -0.005971530 0.008506510 0.002926223 0.002317865 -0.006378239 0.004875257 0.002527912 0.005619009 -0.002919482 0.002335002 0.006369466 -0.004928271 0.002509713 -0.005677441 -0.004610101 -0.001892683 0.004545786 0.004600467 -0.001897173 -0.004505486 -0.005552163 -0.003385710 -0.001828451 0.005533317 -0.003370846 0.001829409 0.004378353 0.002520550 0.003741542 -0.004422728 0.002553066 -0.003805505 0.003666272 0.000486863 -0.005385494 -0.003706903 0.000497959 0.005453999 -0.004370294 -0.001917292 -0.004895504 -0.012816281 -0.001430230 0.011555937 0.004398585 -0.001905377 0.004913778 0.012803067 -0.001435129 -0.011547561 0.010851280 -0.004428265 0.005431697 0.000813914 0.010161772 -0.008393566 -0.010850571 -0.004437849 -0.005434103 -0.000835153 0.010066571 0.008379223 0.033541748 0.007189756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.96972855321 -1115.96975129235 -0.000022739136 -1115.96975132095 -0.000000028603 -1115.96975136184 -0.000000040886 -1115.96975137660 -0.000000014763 -1115.96975137877 -0.000000002173 -1115.96975137883 -0.000000000057 -1115.96975137885 -0.000000000021 -1115.96975138 8 1.110166841910e+03 -6.453156740040e+03 2.298826080136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.783532 -18.783531 -13.967344 -13.967344 -9.956266 -9.956266 -9.951181 -9.951178 -9.915570 -9.915570 -9.902207 -9.902206 -9.901822 -9.901740 -9.900405 -9.900405 -9.899874 -9.899873 -9.899100 -9.899100 -9.898689 -9.898688 -9.896499 -9.896499 -9.889228 -9.889228 -0.959264 -0.959257 -0.793315 -0.793313 -0.770507 -0.770216 -0.740665 -0.714945 -0.697052 -0.687021 -0.672756 -0.671182 -0.654726 -0.630032 -0.617981 -0.588514 -0.557075 -0.548629 -0.547923 -0.540888 -0.527213 -0.526612 -0.510945 -0.509820 -0.475402 -0.471598 -0.445899 -0.443207 -0.442394 -0.431029 -0.423412 -0.421103 -0.414850 -0.412948 -0.396153 -0.394259 -0.394036 -0.382433 -0.379499 -0.375928 -0.374682 -0.371571 -0.368376 -0.362552 -0.357351 -0.354852 -0.336217 -0.334077 -0.328027 -0.322503 -0.314570 -0.313635 -0.308166 -0.305169 -0.301485 -0.298150 -0.297287 -0.293810 -0.290006 -0.287133 -0.286744 -0.272685 -0.271267 -0.261484 -0.261482 -0.220950 -0.220946 -0.183943 -0.183872 -0.169195 -0.169193 -0.032598 -0.032596 -0.018600 -0.018586 0.049435 0.057898 0.067339 0.067394 0.074767 0.078453 0.092562 0.095025 0.100229 0.101126 0.104782 0.108228 0.115959 0.116911 0.124408 0.124498 0.133415 0.136083 0.136256 0.140262 0.142247 0.149607 0.149685 0.154049 0.155280 0.161871 0.162784 0.163549 0.163956 0.170307 0.177143 0.177500 0.182474 0.184846 0.185851 0.189183 0.189247 0.190969 0.197407 0.200375 0.201111 0.205785 0.214600 0.215669 0.218100 0.220285 0.231578 0.233824 0.235164 0.244892 0.246066 0.253854 0.261071 0.266661 0.271849 0.276106 0.278441 0.287842 0.292994 0.294138 0.298380 0.302074 0.309578 0.314028 0.315044 0.315798 0.323184 0.325301 0.329228 0.333350 0.335775 0.338482 0.341312 0.342172 0.348555 0.348793 0.357185 0.361114 0.373285 0.374803 0.382323 0.386643 0.396910 0.396938 0.399315 0.406465 0.407817 0.410698 0.417151 0.418016 0.420463 0.426227 0.434553 0.435250 0.440218 0.444343 0.450555 0.453613 0.457418 0.466730 0.475854 0.481848 0.483444 0.487492 0.492975 0.495774 0.506797 0.513221 0.514033 0.524034 0.532401 0.538861 0.546727 0.552544 0.559098 0.565499 0.579138 0.596703 0.612464 0.623852 0.632339 0.636524 0.648179 0.661601 0.661969 0.694028 0.697983 0.714679 0.726543 0.741844 0.744948 0.750615 0.766900 0.781645 0.818726 0.834050 0.840303 0.843654 0.866640 0.891180 0.891460 0.905134 0.910670 0.931174 0.932392 0.934160 0.941911 0.951759 0.951857 0.961529 0.967319 0.969308 0.969546 0.985915 0.986649 0.989308 0.989699 0.991351 1.009125 1.039752 1.048665 1.055072 1.063364 1.067373 1.079483 1.081155 1.100013 1.100314 1.102157 1.109130 1.111173 1.133003 1.135898 1.144690 1.145478 1.151022 1.173571 1.188291 1.190401 1.202359 1.207246 1.220411 1.261236 1.280796 1.286077 1.311016 1.311224 1.365593 1.365699 1.400780 1.429186 1.429640 1.480084 1.496900 1.526828 1.810772 1.813344 22.311871 22.312726 22.482366 22.522970 22.523055 22.532790 22.575089 22.576267 22.580303 22.584059 22.584616 22.635909 22.644563 22.644665 22.671435 22.673905 22.679688 22.681963 22.720595 22.720736 22.791198 22.791443 31.467626 31.467639 41.573207 41.574488 29.116082 29.116089 22.050184 22.050184 15.956977 15.956982 15.958566 15.958913 15.960373 15.960373 15.955755 15.955755 15.959050 15.957542 15.954696 15.954704 15.954742 15.954753 15.955063 15.955064 15.956811 15.956893 15.954441 15.954447 15.956677 15.956677 2.524065 2.524235 1.751066 1.751154 1.537461 1.542513 1.382072 1.515917 1.585763 1.558493 1.588053 1.594783 1.582839 1.674558 1.700140 1.615424 1.453923 1.478500 1.523304 1.506276 1.449735 1.185092 1.412140 1.420281 1.428364 1.402238 0.876911 1.226863 1.247277 0.996633 1.268688 1.299064 1.292533 1.325400 1.095109 1.279865 1.278290 1.328351 1.265485 1.237884 1.348909 1.264443 1.248110 1.213600 1.444775 1.199466 1.118877 1.372070 1.145397 1.336454 1.215804 1.389207 1.285662 1.485904 1.537966 1.269782 1.139144 1.415624 1.310992 1.418595 1.028029 1.933416 1.959555 1.524112 1.534874 1.132984 1.132997 1.677549 1.678825 1.617844 1.617921 1.369292 1.369559 1.628763 1.629447 1.973288 1.885067 1.156394 1.155554 0.948680 1.199124 1.176060 1.176596 1.415284 1.489194 1.443619 1.213114 1.213579 1.149444 1.195740 1.209546 1.259634 1.224550 1.207761 1.284171 1.233703 1.370038 1.466042 1.219580 1.243888 1.267447 1.364180 1.215162 1.343331 1.319680 1.380978 1.355694 1.200188 1.411290 1.554857 1.188770 1.424979 1.404650 1.326903 1.437809 1.168461 1.515437 1.329613 1.334932 1.565604 1.967669 1.315699 1.394470 1.605453 1.733865 1.456484 1.573160 1.293951 1.107558 1.214074 1.430360 1.452280 1.526058 1.263479 1.038695 1.285771 1.192334 1.460753 1.388595 1.427944 1.601298 1.423734 1.475372 1.465195 1.732876 1.626069 1.574198 1.572528 1.725129 1.370818 1.365389 1.547383 1.658503 1.610326 1.715444 1.882468 1.788106 2.114061 2.186020 1.952849 1.991883 1.998949 1.972509 1.662352 1.788216 1.903570 1.982178 2.129525 2.076860 1.902626 2.176819 2.218140 1.755493 2.337564 2.339535 2.121478 1.999220 1.817968 1.635751 2.301931 2.128447 1.890129 2.166734 2.055749 2.122295 2.202294 1.766149 2.111148 2.067021 1.783923 1.824397 1.958206 2.318465 2.537407 2.397637 3.320490 3.244686 2.154873 2.080093 2.102702 1.880286 1.801393 2.197757 2.220278 2.162010 2.240245 2.327472 2.342847 2.343390 2.383669 2.800067 2.849547 2.745358 2.819054 2.949326 2.943554 2.810532 2.811123 2.883222 2.816247 3.037757 2.937776 3.273527 3.277205 3.029600 3.013088 2.821626 2.829049 3.080439 2.588196 3.096058 2.810839 2.610624 2.946683 3.041043 3.056427 3.028105 2.939297 2.888278 2.789874 2.573012 2.598502 2.728446 2.696745 2.748861 2.698764 2.580088 2.575295 2.635590 2.792652 2.560863 2.606568 2.670229 2.693956 2.777885 2.860615 2.835201 2.820751 2.730490 2.749045 3.018018 3.017629 2.769549 2.775692 2.845426 2.958813 2.960848 2.927020 2.985808 2.929891 5.347783 5.366764 57.408740 57.409079 57.412390 57.411151 57.411038 57.408350 57.401973 57.402608 57.407424 57.406580 57.406192 57.396957 57.397035 57.396908 57.383343 57.372848 57.380211 57.382053 57.397500 57.397415 57.383046 57.383097 80.073622 80.073624 105.841689 105.841670 1.110166841910D+03 PT20231S 2017-08-29T02:52:33.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13219 0.85949 0.93569 0.88889 1.02214 1.26572 1.19280 0.18470 0.41517 0.34974 1.13219 0.85949 0.93571 0.88895 1.02203 1.26574 1.19277 0.18468 0.41523 0.34978 1.15941 0.83099 0.84676 0.78748 0.95661 0.98159 1.12195 0.20679 0.22038 0.40579 1.15941 0.83099 0.84676 0.78747 0.95657 0.98152 1.12205 0.20666 0.22036 0.40590 1.17425 0.81423 0.72439 0.60513 0.86580 0.92638 0.88661 0.05352 0.19543 0.13233 1.17425 0.81423 0.72438 0.60519 0.86578 0.92635 0.88659 0.05353 0.19533 0.13237 1.17424 0.81415 0.72543 0.60639 0.85909 0.93572 0.89034 0.04920 0.22349 0.13675 1.17424 0.81415 0.72543 0.60636 0.85909 0.93576 0.89035 0.04922 0.22354 0.13675 1.17433 0.81412 0.74527 0.60885 0.81174 0.97306 0.83532 0.05213 0.20595 0.11016 1.17433 0.81412 0.74528 0.60888 0.81168 0.97306 0.83532 0.05212 0.20597 0.11015 1.17438 0.81399 0.77628 0.26797 0.80078 0.81348 0.95595 0.00415 0.11193 -0.06639 1.17438 0.81399 0.77627 0.26797 0.80079 0.81347 0.95596 0.00406 0.11204 -0.06637 1.17432 0.81397 0.75551 0.36277 0.87955 0.81829 0.91998 -0.08488 0.10420 -0.26480 1.17432 0.81397 0.75551 0.36275 0.87957 0.81826 0.92000 -0.08494 0.10426 -0.26485 1.17421 0.81414 0.72434 0.66940 0.89142 0.87390 0.93777 0.15300 0.10101 0.21034 1.17421 0.81414 0.72434 0.66941 0.89143 0.87387 0.93780 0.15302 0.10101 0.21031 1.17431 0.81407 0.74878 0.52948 0.89539 0.81567 0.93720 0.09874 0.18972 0.18266 1.17431 0.81407 0.74878 0.52951 0.89541 0.81562 0.93718 0.09862 0.18977 0.18265 1.17428 0.81406 0.74788 0.51842 0.90349 0.83681 0.92061 0.10958 0.23505 0.11024 1.17428 0.81406 0.74788 0.51846 0.90349 0.83675 0.92061 0.10960 0.23510 0.11017 1.17436 0.81402 0.75230 0.53052 0.88965 0.81198 0.93189 0.15640 0.23714 0.10727 1.17436 0.81402 0.75231 0.53045 0.88970 0.81195 0.93192 0.15642 0.23716 0.10731 1.17435 0.81397 0.74982 0.54980 0.88799 0.80777 0.93817 0.12699 0.19807 0.18953 1.17435 0.81397 0.74983 0.54975 0.88799 0.80776 0.93826 0.12699 0.19813 0.18956 1.17432 0.81427 0.73594 0.60296 0.83563 0.86663 0.93745 0.09132 0.10955 0.26856 1.17432 0.81427 0.73594 0.60292 0.83566 0.86663 0.93747 0.09128 0.10955 0.26861 0.51879 0.28243 0.51850 0.28075 0.51852 0.28074 0.51875 0.28253 0.51669 0.26355 0.51618 0.26988 0.51672 0.26351 0.51620 0.26979 0.51913 0.27398 0.52247 0.27087 0.51911 0.27400 0.52250 0.27081 0.51465 0.25665 0.51807 0.28372 0.51464 0.25668 0.51812 0.28364 0.51659 0.23316 0.51657 0.23325 0.52099 0.22744 0.52099 0.22747 0.52079 0.23893 0.52084 0.23879 0.52069 0.23642 0.52073 0.23630 0.52097 0.24701 0.52368 0.27448 0.52099 0.24699 0.52367 0.27450 0.51124 0.23862 0.51163 0.22702 0.51125 0.23862 0.51158 0.22708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246522 -0.246564 -0.517743 -0.517690 -0.378070 -0.377993 -0.414795 -0.414890 -0.330929 -0.330918 0.347483 0.347453 0.521103 0.521135 -0.549528 -0.549535 -0.386014 -0.385904 -0.370411 -0.370396 -0.405510 -0.405596 -0.436454 -0.436589 -0.436636 -0.436669 0.198778 0.200757 0.200749 0.198728 0.219755 0.213943 0.219774 0.214011 0.206889 0.206656 0.206891 0.206690 0.228697 0.198215 0.228682 0.198237 0.250244 0.250185 0.251570 0.251543 0.240272 0.240367 0.242896 0.242970 0.232013 0.201849 0.232021 0.201830 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0.10823 0.11596 0.11691 0.12441 0.12450 0.13342 0.13608 0.13626 0.14026 0.14225 0.14961 0.14968 0.15405 0.15528 0.16187 0.16278 0.16355 0.16396 0.17031 0.17714 0.17750 0.18247 0.18485 0.18585 0.18918 0.18925 0.19097 0.19741 0.20038 0.20111 0.20579 0.21460 0.21567 0.21810 0.22029 0.23158 0.23382 0.23516 0.24489 0.24607 0.25385 0.26107 0.26666 0.27185 0.27611 0.27844 0.28784 0.29299 0.29414 0.29838 0.30207 0.30958 0.31403 0.31504 0.31580 0.32318 0.32530 0.32923 0.33335 0.33578 0.33848 0.34131 0.34217 0.34855 0.34879 0.35719 0.36111 0.37329 0.37480 0.38232 0.38664 0.39691 0.39694 0.39932 0.40647 0.40782 0.41070 0.41715 0.41802 0.42046 0.42623 0.43455 0.43525 0.44022 0.44434 0.45056 0.45361 0.45742 0.46673 0.47585 0.48185 0.48344 0.48749 0.49298 0.49577 0.50680 0.51322 0.51403 0.52403 0.53240 0.53886 0.54673 0.55254 0.55910 0.56550 0.57914 0.59670 0.61246 0.62385 0.63234 0.63652 0.64818 0.66160 0.66197 0.69403 0.69798 0.71468 0.72654 0.74184 0.74495 0.75061 0.76690 0.78165 0.81873 0.83405 0.84030 0.84365 0.86664 0.89118 0.89146 0.90513 0.91067 0.93117 0.93239 0.93416 0.94191 0.95176 0.95186 0.96153 0.96732 0.96931 0.96955 0.98592 0.98665 0.98931 0.98970 0.99135 1.00913 1.03975 1.04866 1.05507 1.06336 1.06737 1.07948 1.08115 1.10001 1.10031 1.10216 1.10913 1.11117 1.13300 1.13590 1.14469 1.14548 1.15102 1.17357 1.18829 1.19040 1.20236 1.20725 1.22041 1.26124 1.28080 1.28608 1.31102 1.31122 1.36559 1.36570 1.40078 1.42919 1.42964 1.48008 1.49690 1.52683 1.81077 1.81334 22.31187 22.31273 22.48237 22.52297 22.52305 22.53279 22.57509 22.57627 22.58030 22.58406 22.58462 22.63591 22.64456 22.64467 22.67143 22.67391 22.67969 22.68196 22.72060 22.72074 22.79120 22.79144 31.46763 31.46764 41.57321 41.57449 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 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0.26043 0.09446 1.17440 0.81400 0.74956 0.57100 0.91270 0.76088 0.93390 0.08030 0.25598 0.17884 1.17440 0.81400 0.74956 0.57100 0.91270 0.76089 0.93390 0.08031 0.25598 0.17883 1.17438 0.81431 0.73407 0.60936 0.78836 0.89032 0.92936 0.05195 0.14372 0.25155 1.17438 0.81431 0.73407 0.60936 0.78836 0.89033 0.92936 0.05194 0.14373 0.25154 0.51325 0.29331 0.51325 0.29233 0.51325 0.29233 0.51325 0.29331 0.51158 0.27326 0.51174 0.27400 0.51158 0.27326 0.51174 0.27400 0.51457 0.28130 0.51444 0.28067 0.51457 0.28130 0.51444 0.28067 0.51189 0.25875 0.51281 0.29204 0.51189 0.25875 0.51281 0.29204 0.51250 0.24110 0.51250 0.24110 0.51715 0.23744 0.51715 0.23744 0.51645 0.25298 0.51645 0.25298 0.51631 0.25169 0.51631 0.25169 0.51608 0.26394 0.51513 0.28660 0.51608 0.26394 0.51513 0.28660 0.50304 0.23572 0.50280 0.22156 0.50304 0.23572 0.50280 0.22156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268237 -0.268238 -0.572597 -0.572599 -0.368860 -0.368863 -0.406186 -0.406183 -0.313237 -0.313237 0.348543 0.348542 0.494974 0.494975 -0.542450 -0.542448 -0.386727 -0.386727 -0.350027 -0.350026 -0.376578 -0.376575 -0.431562 -0.431567 -0.387377 -0.387379 0.193438 0.194420 0.194420 0.193439 0.215169 0.214255 0.215169 0.214255 0.204134 0.204889 0.204136 0.204888 0.229359 0.195148 0.229359 0.195149 0.246397 0.246397 0.245412 0.245412 0.230573 0.230573 0.232001 0.232000 0.219980 0.198275 0.219980 0.198276 0.261235 0.275636 0.261235 0.275637 0.00000 -1.82783723e-05 5.92456357e-01 -7.26603775e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.5059 -0.0002 1.5059 -138.9375 -157.5968 -156.2982 0.0025 17.0794 0.0003 12.0066 -6.6526 -5.3540 0.0025 17.0794 0.0003 -0.0065 -31.4325 0.0114 0.0029 195.9704 -0.0277 -0.0047 -22.7053 -0.0018 -5.5579 -42371.6242 -521.7614 -875.2466 0.3955 4395.7074 -0.2222 -0.0219 367.0467 0.0028 -8001.3209 -8879.6269 -256.8003 -0.0767 2.5496 -0.0393 0 -1115.9697514 5.185E-9 3.225E-6 8.9266333,-4.9460688,-3.9805644,0.001822,12.6981426,0.0001893 C01 [X(C22H32N2O2)] -0.0000183 0.5924564 -0.0000727 @ -0.000016466 -0.000003307 -0.000000159 0.000016228 -0.000002887 0.000000060 -0.000001560 -0.000002502 -0.000000570 0.000001487 -0.000002515 0.000000924 -0.000000659 -0.000001323 0.000001219 0.000000608 -0.000001293 -0.000001212 -0.000004376 -0.000000950 0.000001697 0.000004324 -0.000000992 -0.000001766 0.000006821 -0.000000842 0.000005455 -0.000007091 -0.000001064 -0.000005173 0.000008331 0.000003333 -0.000003948 -0.000008040 0.000003111 0.000004046 -0.000002932 0.000002300 -0.000005092 0.000002757 0.000002232 0.000004713 0.000001076 -0.000001158 -0.000002754 -0.000001162 -0.000001142 0.000002849 0.000001037 -0.000000235 0.000000659 -0.000000965 -0.000000265 -0.000000740 0.000005717 0.000001022 -0.000010304 -0.000005584 0.000001059 0.000010076 -0.000000941 -0.000001739 -0.000003710 0.000000898 -0.000001863 0.000003880 -0.000005461 -0.000002126 0.000000871 0.000005675 -0.000001885 -0.000000796 0.000002077 -0.000001028 -0.000004024 -0.000001815 -0.000001012 0.000003961 -0.000000676 0.000001100 -0.000001745 0.000000528 -0.000000015 -0.000000276 -0.000000514 -0.000000026 0.000000244 0.000000669 0.000001047 0.000001747 0.000001389 0.000001372 -0.000001061 -0.000000461 0.000001517 -0.000000654 -0.000001372 0.000001398 0.000001034 0.000000442 0.000001573 0.000000639 -0.000000901 0.000001868 -0.000003794 0.000001219 -0.000000253 -0.000001886 0.000000869 0.000001890 0.000003832 -0.000001361 -0.000000245 0.000001867 0.000001040 0.000002465 -0.000002319 -0.000001317 0.000001364 -0.000001669 -0.000001117 0.000002293 0.000002270 0.000001355 0.000001476 0.000001523 -0.000000399 -0.000000348 -0.000001545 0.000000395 -0.000000287 0.000001531 -0.000001528 -0.000001539 0.000000948 0.000001761 -0.000001563 -0.000000910 0.000000071 -0.000000431 -0.000001866 -0.000000084 -0.000000372 0.000001840 0.000001437 0.000000284 -0.000002384 -0.000001422 0.000000195 0.000002388 0.000000910 -0.000000531 -0.000002447 0.000002232 0.000000194 -0.000003524 -0.000000914 -0.000000571 0.000002576 -0.000002215 0.000000232 0.000003592 -0.000002124 0.000002771 -0.000004033 -0.000002649 -0.000001259 -0.000004862 0.000002143 0.000002674 0.000004027 0.000002609 -0.000001201 0.000004754 324.24759999999975 AuxInfo=1/0/N:5,6,7,8,21,23,22,24,17,19,18,20,15,16,25,26,9,10,13,14,11,12,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:58OONNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1;s2;;;s13;s14;s11;s12;s11;s12;s13s17;s14s18;s13s19;s14s20;s3s15;s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000115917 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:5,6,7,8,21,23,22,24,17,19,18,20,15,16,25,26,9,10,13,14,11,12,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:58OONNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1;s2;;;s13;s14;s11;s12;s11;s12;s13s17;s14s18;s13s19;s14s20;s3s15;s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13486.inp" -scrdir="/scratch/" chk=000115917-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 000115917 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000037 0.000009 0.011315 0.003340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.1940771840 324 752 324 97 97 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 58 58 58 1.00e+00 60 F C22H32N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:5,6,7,8,21,23,22,24,17,19,18,20,15,16,25,26,9,10,13,14,11,12,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:58OONNCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s2s8;s1;s2;;;s13;s14;s11;s12;s11;s12;s13s17;s14s18;s13s19;s14s20;s3s15;s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2633575 0.0264587 0.0262771 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= 24310 NPrTT= 121920 LenC2= 14246 LenP2D= 43668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.32D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 263 265 267 268 269 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.47849548662 -1115.62623368654 -0.147738199927 -1115.93356511138 -0.307331424836 -1115.94044120942 -0.006876098037 -1115.96775187305 -0.027310663630 -1115.96964008918 -0.001888216129 -1115.96965874060 -0.000018651423 -1115.96967621961 -0.000017479013 -1115.96972658738 -0.000050367762 -1115.96972981104 -0.000003223663 -1115.96972914392 0.000000667123 -1115.96972999450 -0.000000850586 -1115.96973000550 -0.000000010996 -1115.96973000565 -0.000000000149 -1115.96973000570 -0.000000000052 -1115.96973000566 0.000000000043 -1115.96973001 16 1.110166946088e+03 -6.453156937428e+03 2.298826184150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 480000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.57D+02 1.05D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.09D+02 2.45D+00. 174 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 5.32D-01 8.03D-02. 174 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.19D-04 1.14D-03. 83 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.85D-08 8.72D-06. 3 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 7.22D-13 7.79D-08. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 7.37D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 784 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.961 8.286 230.437 0.000 0.004 160.618 582.363 16.552 473.805 0.001 0.013 257.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5678.700S 2017-08-29T03:16:42.000+02:00 -18.78353 -18.78353 -13.96734 -13.96734 -9.95626 -9.95626 -9.95118 -9.95118 -9.91557 -9.91557 -9.90221 -9.90221 -9.90182 -9.90174 -9.90040 -9.90040 -9.89987 -9.89987 -9.89910 -9.89910 -9.89869 -9.89869 -9.89650 -9.89650 -9.88923 -9.88923 -0.95926 -0.95926 -0.79331 -0.79331 -0.77050 -0.77021 -0.74066 -0.71495 -0.69705 -0.68702 -0.67276 -0.67118 -0.65473 -0.63003 -0.61798 -0.58851 -0.55707 -0.54863 -0.54792 -0.54089 -0.52721 -0.52661 -0.51094 -0.50982 -0.47540 -0.47160 -0.44590 -0.44321 -0.44239 -0.43103 -0.42341 -0.42110 -0.41485 -0.41295 -0.39615 -0.39426 -0.39404 -0.38243 -0.37950 -0.37593 -0.37468 -0.37157 -0.36838 -0.36255 -0.35735 -0.35485 -0.33622 -0.33408 -0.32803 -0.32250 -0.31457 -0.31363 -0.30817 -0.30517 -0.30148 -0.29815 -0.29729 -0.29381 -0.29001 -0.28713 -0.28674 -0.27268 -0.27127 -0.26148 -0.26148 -0.22095 -0.22095 -0.18394 -0.18387 -0.16919 -0.16919 -0.03260 -0.03260 -0.01860 -0.01859 0.04943 0.05790 0.06734 0.06739 0.07477 0.07845 0.09256 0.09503 0.10023 0.10113 0.10478 0.10823 0.11596 0.11691 0.12441 0.12450 0.13342 0.13608 0.13626 0.14026 0.14225 0.14961 0.14969 0.15405 0.15528 0.16187 0.16278 0.16355 0.16396 0.17031 0.17714 0.17750 0.18247 0.18485 0.18585 0.18918 0.18925 0.19097 0.19741 0.20038 0.20111 0.20579 0.21460 0.21567 0.21810 0.22029 0.23158 0.23383 0.23516 0.24489 0.24607 0.25385 0.26107 0.26667 0.27185 0.27611 0.27844 0.28784 0.29300 0.29414 0.29838 0.30208 0.30958 0.31403 0.31505 0.31580 0.32319 0.32530 0.32923 0.33335 0.33578 0.33848 0.34131 0.34217 0.34856 0.34880 0.35719 0.36112 0.37329 0.37480 0.38232 0.38665 0.39691 0.39694 0.39932 0.40647 0.40783 0.41070 0.41716 0.41802 0.42047 0.42623 0.43455 0.43525 0.44023 0.44435 0.45056 0.45361 0.45742 0.46673 0.47585 0.48185 0.48345 0.48749 0.49298 0.49577 0.50680 0.51322 0.51404 0.52404 0.53240 0.53886 0.54673 0.55254 0.55910 0.56550 0.57914 0.59670 0.61247 0.62385 0.63234 0.63652 0.64818 0.66160 0.66197 0.69403 0.69798 0.71468 0.72654 0.74185 0.74495 0.75062 0.76690 0.78164 0.81872 0.83405 0.84030 0.84365 0.86664 0.89118 0.89146 0.90513 0.91067 0.93118 0.93239 0.93416 0.94191 0.95176 0.95186 0.96153 0.96732 0.96931 0.96955 0.98592 0.98665 0.98931 0.98970 0.99135 1.00913 1.03975 1.04866 1.05507 1.06336 1.06737 1.07948 1.08115 1.10001 1.10031 1.10216 1.10913 1.11117 1.13300 1.13590 1.14469 1.14548 1.15102 1.17357 1.18829 1.19040 1.20236 1.20725 1.22041 1.26124 1.28080 1.28608 1.31102 1.31122 1.36559 1.36570 1.40078 1.42919 1.42964 1.48008 1.49690 1.52683 1.81077 1.81334 22.31187 22.31273 22.48237 22.52297 22.52306 22.53279 22.57509 22.57627 22.58030 22.58406 22.58462 22.63591 22.64456 22.64467 22.67144 22.67391 22.67969 22.68196 22.72060 22.72074 22.79120 22.79145 31.46763 31.46764 41.57321 41.57449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268241 -0.268243 -0.572600 -0.572602 -0.368852 -0.368856 -0.406176 -0.406173 -0.313257 -0.313258 0.348576 0.348574 0.494991 0.494993 -0.542473 -0.542472 -0.386729 -0.386729 -0.350034 -0.350033 -0.376567 -0.376565 -0.431593 -0.431598 -0.387369 -0.387370 0.193435 0.194416 0.194417 0.193435 0.215167 0.214252 0.215166 0.214252 0.204137 0.204894 0.204138 0.204893 0.229364 0.195152 0.229363 0.195154 0.246396 0.246396 0.245413 0.245413 0.230575 0.230575 0.232003 0.232002 0.219979 0.198276 0.219979 0.198277 0.261234 0.275636 0.261235 0.275636 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.268241 -0.268243 -0.035730 -0.035731 0.018998 0.018996 0.023242 0.023245 0.095774 0.095774 0.348576 0.348574 0.494991 0.494993 -0.117957 -0.117954 -0.140333 -0.140333 -0.104620 -0.104620 -0.145992 -0.145990 -0.199591 -0.199595 0.030886 0.030885 0.00000 1.39617763e-05 -3.34665667e-05 5.92464723e-01 4.22961254e+02 8.28599901e+00 2.30436756e+02 3.93476025e-04 3.89663804e-03 1.60618141e+02 -0.0015 -0.0004 0.0019 3.0925 3.7220 10.5202 14.9912 17.6012 24.2229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5196 16.1980 23.9482 25.4680 32.8851 42.6424 47.9740 62.8929 71.3425 81.8338 87.5690 91.2914 94.3079 117.6274 119.2735 131.6710 136.7724 152.3509 154.7765 200.6075 201.9495 215.7637 221.5097 229.3436 269.9495 305.8438 328.6030 337.5664 356.5429 376.7123 383.3891 388.1527 414.3893 414.6184 448.7079 463.6898 505.0982 523.0760 526.5282 571.4762 578.9326 590.6651 593.7017 634.1550 634.5401 721.7820 721.8131 733.0209 762.6820 763.8130 764.9701 793.8173 793.8700 806.5252 813.0205 820.9944 823.7637 827.0951 839.9545 840.2560 892.4117 930.4588 930.7396 951.0888 951.2758 961.5423 961.6707 966.0651 979.6629 987.8922 1003.8499 1003.9292 1019.5702 1020.0927 1022.3825 1036.5665 1077.5110 1087.5880 1092.9170 1092.9223 1108.7776 1108.9727 1113.1285 1129.5095 1129.6807 1140.4495 1157.6978 1178.4219 1178.8542 1212.8285 1213.5261 1220.1210 1221.6846 1223.5507 1231.5866 1232.2318 1232.5577 1266.6924 1280.7807 1285.8853 1285.8985 1287.5020 1292.4136 1298.6152 1306.3663 1306.3860 1310.4337 1310.4733 1335.7847 1362.1698 1373.4320 1375.0731 1379.3713 1379.4991 1387.8949 1388.9634 1416.6756 1416.6931 1466.1289 1466.4604 1470.9612 1471.9142 1471.9279 1477.2190 1484.9808 1490.1591 1491.6952 1491.7294 1502.3390 1502.7607 1583.2196 1583.3338 1623.5522 1623.9139 1637.2458 1637.2501 2879.7054 2879.7093 2940.0829 2940.1078 2955.9621 2963.1266 2972.4257 2972.4459 2992.6293 2993.9807 2994.4968 2996.3857 2996.4449 3019.8608 3023.5051 3023.5093 3056.7332 3056.7377 3057.7483 3063.9378 3118.6217 3118.6241 3121.5584 3121.5990 3156.6298 3156.6402 3162.1415 3162.1523 3457.4280 3457.4325 3585.4221 3585.4276 4.8136 4.7175 4.4497 3.4937 4.1752 3.1224 4.4854 3.1327 2.9110 2.1338 4.7897 2.0297 2.3026 3.9982 5.4271 1.7809 4.2587 2.5939 1.9682 3.8808 2.7461 1.3437 1.6779 2.6976 3.2253 3.0372 3.5447 2.6792 3.4238 4.8292 3.2344 5.1395 2.9635 2.9730 3.6291 4.2479 3.5826 2.7867 2.5733 2.9968 2.0487 1.5082 1.9201 6.7413 6.6991 3.6799 3.6778 1.0710 1.1164 4.3959 4.2212 1.1556 1.1540 1.3568 1.6512 2.1951 1.9475 1.2596 2.1810 2.1787 1.2063 1.5775 1.5767 1.5506 1.5414 1.3602 1.3530 7.8955 7.6725 1.1676 2.6540 2.6400 2.4042 1.9591 3.0297 4.2225 2.3711 2.5491 2.5244 2.5327 1.7259 1.6460 3.2935 1.2249 1.2277 1.5197 1.2319 1.2612 1.2448 1.8585 1.8489 1.3916 3.2006 3.4546 1.3458 1.6141 1.4862 1.2493 1.0584 1.1382 1.1381 1.2963 1.0884 1.1287 1.3763 1.3769 1.3505 1.3513 1.3524 1.5582 2.3187 2.5585 1.3799 1.4021 2.2294 2.0221 3.3329 3.3344 1.0817 1.0738 1.0913 1.0964 1.0946 1.1286 1.1623 1.1617 1.0880 1.0877 2.1786 2.2690 7.0641 7.0644 6.4918 6.4931 1.0952 1.0951 1.0712 1.0712 1.0549 1.0550 1.0590 1.0592 1.0652 1.0652 1.0599 1.0644 1.0932 1.1056 1.1059 1.1042 1.0869 1.0869 1.0990 1.0990 1.1054 1.1047 1.0893 1.0893 1.0889 1.0889 1.0941 1.0941 1.0952 1.0952 1.0449 1.0449 1.0976 1.0976 0.0003 0.0007 0.0015 0.0013 0.0027 0.0033 0.0061 0.0073 0.0087 0.0084 0.0216 0.0100 0.0121 0.0326 0.0455 0.0182 0.0469 0.0355 0.0278 0.0920 0.0660 0.0369 0.0485 0.0836 0.1385 0.1674 0.2255 0.1799 0.2564 0.4038 0.2801 0.4562 0.2998 0.3011 0.4305 0.5381 0.5385 0.4492 0.4203 0.5766 0.4046 0.3100 0.3988 1.5973 1.5892 1.1295 1.1290 0.3390 0.3826 1.5110 1.4554 0.4290 0.4285 0.5200 0.6431 0.8717 0.7787 0.5077 0.9066 0.9063 0.5660 0.8047 0.8048 0.8264 0.8218 0.7409 0.7372 4.3415 4.3385 0.6714 1.5757 1.5677 1.4725 1.2011 1.8659 2.6731 1.6219 1.7765 1.7766 1.7825 1.2501 1.1927 2.4043 0.9207 0.9231 1.1646 0.9728 1.0319 1.0192 1.6107 1.6042 1.2206 2.8145 3.0472 1.2027 1.4440 1.3303 1.1811 1.0230 1.1089 1.1088 1.2660 1.0711 1.1215 1.3839 1.3845 1.3664 1.3673 1.4217 1.7034 2.5770 2.8503 1.5468 1.5721 2.5302 2.2985 3.9410 3.9429 1.3699 1.3605 1.3913 1.3996 1.3972 1.4511 1.5101 1.5199 1.4264 1.4260 2.8970 3.0190 10.4326 10.4345 10.0821 10.0885 1.7297 1.7296 5.2338 5.2339 5.3726 5.3731 5.4518 5.4795 5.5449 5.5450 5.5927 5.6214 5.7757 5.8483 5.8501 5.9328 5.8543 5.8543 6.0501 6.0501 6.0891 6.1101 6.2421 6.2421 6.2515 6.2517 6.4233 6.4234 6.4520 6.4520 7.3590 7.3590 8.3137 8.3137 0.0070 0.0018 0.1354 0.0699 2.3412 0.5507 1.1348 1.2334 0.1036 0.3133 0.0889 4.8486 3.9185 0.0507 0.0641 2.2018 0.1640 2.6418 0.0184 2.3097 23.1076 30.3767 29.6366 11.4573 19.9282 0.5804 10.8765 1.4792 17.5189 5.3955 5.4707 2.7410 0.0109 0.1317 0.9911 0.8897 3.7187 12.7288 35.7525 177.0210 48.7425 286.5053 20.4138 0.1421 1.7320 5.4271 0.0510 12.3011 0.2864 4.5848 18.9029 2.6492 3.1672 40.3105 4.1045 20.5271 7.2642 0.5558 5.1427 79.8727 0.0040 0.0820 1.0085 0.1078 1.1225 0.8481 0.4236 0.0003 166.5154 0.1106 16.1042 0.0240 3.3704 0.4232 16.6267 0.0011 0.0001 29.5973 11.3844 32.1154 8.4165 62.0321 0.8110 24.9357 4.7387 0.0133 1.7087 164.7397 0.1227 160.8602 0.4687 12.6277 375.9601 0.4021 7.7900 0.9748 21.3430 0.2355 0.0097 1.1075 6.0768 0.0131 1.2058 0.0012 1.3706 1.2224 2.0056 1.1729 1.8804 0.0012 0.0083 2.2771 2.2912 41.0815 0.0144 61.9503 3.6773 0.0154 4.4413 0.0006 0.0017 7.7040 3.7869 62.6455 0.2927 95.6131 10.2658 1.0046 228.1896 0.2619 21.4509 0.0010 104.9304 0.0114 71.0207 3.7707 166.6436 32.7211 0.3306 63.2389 0.0161 53.2996 51.2211 30.1377 0.3481 60.6347 10.2958 55.0860 1.1254 10.5965 24.5938 29.8698 2.6030 62.0198 0.0342 148.5827 18.6931 14.0511 53.2156 0.0239 31.5605 7.3395 4.9354 4.3280 1.0646 1.0124 0.4025 0.4030 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.09 0.06 -0.01 0.20 -0.06 0.01 0.20 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.01 0.06 0.00 -0.01 0.06 0.00 0.01 0.12 0.00 -0.01 0.12 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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