Gaussian 09 GINC-KIMIK2075 CBGUSER 000191023 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,21,22,23,18,19,16,17,13,14,15,11,9,7,10,20,12,8,6,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:16.3,19.1/rA:50OOOOOO1CCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s4s7;s2s7;s3s9;s3s5;s8;s8;s5s11;s12;s12;s13;s14;s4s6s10;s18s19;s16;s17;s22s23;s7;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5350.inp" -scrdir="/scratch/" chk=000191023.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191023 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 22 23 23 23 24 24 7 8 8 10 11 12 9 20 12 15 20 9 10 25 13 14 11 26 20 27 15 28 16 17 18 29 30 19 31 32 33 34 22 35 36 23 37 38 21 39 40 21 41 42 43 44 24 45 46 24 47 48 49 50 1.432 1.455 1.4681 1.4237 1.4377 1.4585 1.4591 1.4016 1.4534 1.4426 1.1933 1.547 1.548 1.1125 1.5237 1.5259 1.5427 1.1124 1.5408 1.1073 1.5383 1.112 1.5273 1.5269 1.5324 1.1088 1.1099 1.532 1.1108 1.1073 1.1032 1.1019 1.5317 1.1091 1.1094 1.5316 1.1094 1.1077 1.5342 1.1092 1.1063 1.5345 1.1064 1.1087 1.107 1.1063 1.5341 1.1085 1.1065 1.5341 1.1061 1.1089 1.1069 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 7 8 11 9 12 1 1 1 9 9 10 1 1 1 2 2 13 4 4 4 7 7 11 2 2 2 7 7 20 3 3 3 9 9 15 3 3 3 5 5 16 8 8 8 18 18 29 8 8 8 19 19 31 5 5 5 11 11 33 12 12 12 22 22 35 12 12 12 23 23 37 13 13 13 21 21 39 14 14 14 21 21 41 4 4 6 18 18 18 19 19 43 16 16 16 24 24 45 17 17 17 24 24 47 22 22 22 23 23 49 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 10 12 20 15 9 10 25 10 25 25 2 13 14 13 14 14 7 11 26 11 26 26 7 20 27 20 27 27 9 15 28 15 28 28 5 16 17 16 17 17 18 29 30 29 30 30 19 31 32 31 32 32 11 33 34 33 34 34 22 35 36 35 36 36 23 37 38 37 38 38 21 39 40 39 40 40 21 41 42 41 42 42 6 10 10 19 43 44 43 44 44 24 45 46 45 46 46 24 47 48 47 48 48 23 49 50 49 50 50 110.3491 109.7432 110.456 112.1748 110.6137 110.2043 105.1014 105.3359 105.7543 113.2277 116.8803 103.9154 108.4327 111.75 106.4168 108.8793 116.5694 107.2319 105.6487 105.2759 113.406 111.3021 113.2773 105.4966 110.3415 106.1527 105.2656 117.1039 112.2505 109.2013 103.9553 104.9907 113.3743 110.7639 113.8846 105.2036 110.8714 107.8146 107.0957 108.5835 116.6578 111.3496 109.5047 108.5682 110.3978 110.9142 105.9433 111.066 108.4618 110.7655 110.4857 110.4596 105.4398 104.7741 107.3416 105.4843 112.9297 115.3539 110.2137 111.6785 110.0937 108.3891 110.0869 110.6986 105.7114 111.7188 108.2714 109.5136 110.8039 110.3484 106.0009 111.6643 109.3041 109.5971 109.7316 110.1908 106.2002 111.3182 109.6783 109.4967 110.1851 109.7851 106.2469 118.3262 109.4305 132.239 110.8956 110.0322 109.8881 110.0001 109.9092 106.0005 111.6124 109.4665 109.571 109.7779 110.2032 106.0544 111.4786 109.6879 109.3602 110.2046 109.7707 106.1964 110.7943 110.004 109.9419 110.0088 109.9412 106.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 8 8 8 7 7 7 10 10 10 8 8 8 12 12 12 11 11 11 20 20 20 9 9 15 15 15 12 12 12 1 1 1 10 10 10 25 25 25 1 1 1 9 9 9 25 25 25 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 4 4 4 7 7 7 26 26 26 2 2 7 7 27 27 3 3 3 9 9 9 28 28 28 3 3 3 5 5 5 17 17 17 3 3 3 5 5 5 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 12 12 12 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 16 16 16 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 9 9 9 20 20 12 12 12 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 9 10 25 2 13 14 1 13 14 7 20 27 9 15 28 5 16 17 7 11 26 6 10 3 16 17 11 33 34 4 11 26 4 11 26 4 11 26 2 20 27 2 20 27 2 20 27 18 29 30 18 29 30 18 29 30 19 31 32 19 31 32 19 31 32 3 15 28 3 15 28 3 15 28 4 6 4 6 4 6 5 33 34 5 33 34 5 33 34 22 35 36 22 35 36 22 35 36 23 37 38 23 37 38 23 37 38 21 39 40 21 39 40 21 39 40 21 41 42 21 41 42 21 41 42 24 45 46 24 45 46 24 45 46 24 47 48 24 47 48 24 47 48 19 43 44 19 43 44 19 43 44 18 43 44 18 43 44 18 43 44 23 49 50 23 49 50 23 49 50 22 49 50 22 49 50 22 49 50 101.0606 -12.4533 -136.481 21.9074 134.8301 -95.3351 -23.4082 -137.7761 95.8138 16.049 -97.1665 140.9756 -99.9709 21.323 141.2206 -12.5906 102.8543 -128.3255 -3.8648 117.3874 -122.4849 -176.8544 2.4841 -2.3116 -120.3356 112.8926 14.9455 -105.3502 137.1261 -109.4945 134.2742 5.1519 3.6011 -112.6302 118.2475 132.82 16.5887 -112.5336 -2.2755 114.4421 -120.0642 -118.8788 -2.1612 123.3325 114.0779 -129.2045 -3.7108 79.7092 -42.6655 -157.9047 -169.039 68.5863 -46.6529 -47.4041 -169.7788 74.982 -77.3815 161.0186 45.7565 168.4088 46.8089 -68.4532 48.0788 -73.5211 171.2169 -147.1137 97.4997 -31.9652 -29.9534 -145.34 85.1952 98.1551 -17.2315 -146.6963 113.3026 -67.4839 -0.0605 179.1531 -128.5172 50.6964 -21.7061 94.7987 -137.2053 96.757 -146.7383 -18.7422 -135.38 -18.8753 109.1208 77.9648 -44.648 -159.8287 -167.7731 69.6141 -45.5666 -45.9378 -168.5507 76.2686 -79.3597 158.3559 43.2062 167.1463 44.8619 -70.2878 46.0942 -76.1903 168.6601 51.0055 -70.5992 173.3927 172.8636 51.259 -64.7491 -70.0177 168.3777 52.3696 -52.2859 -174.4899 69.2899 68.123 -54.081 -170.3011 -175.5997 62.1963 -54.0238 50.9612 -70.7786 173.3112 173.5779 51.8381 -64.0721 -69.9093 168.3509 52.4407 -51.1957 -173.5386 70.3746 69.6251 -52.7178 -168.8046 -173.2833 64.3739 -51.7129 -57.6306 64.2986 -179.3481 63.7265 -174.3442 -57.991 -179.6769 -57.7477 58.6056 58.2933 -63.6547 179.9985 -179.7962 58.2558 -58.091 -63.1145 174.9375 58.5906 -58.1872 63.6666 -179.9141 63.3725 -174.7737 -58.3544 179.8265 -58.3198 58.0996 58.2587 -63.5922 179.986 -179.6962 58.4528 -57.9689 -63.0731 175.0759 58.6542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17002 LenP2D= 53098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.69D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00208 0.00321 0.00439 0.00487 0.00513 0.00537 0.00540 0.00589 0.00660 0.00742 0.00993 0.01911 0.01937 0.01981 0.02018 0.02111 0.03488 0.03692 0.03735 0.03745 0.03875 0.03947 0.04008 0.04116 0.04138 0.04321 0.04527 0.04667 0.04754 0.04825 0.04842 0.04847 0.04864 0.04904 0.05221 0.05233 0.05236 0.05531 0.05552 0.05776 0.05817 0.05886 0.06041 0.06229 0.06304 0.06319 0.06741 0.06822 0.07431 0.07758 0.07800 0.07935 0.08013 0.08025 0.08033 0.08042 0.08074 0.08103 0.08110 0.08117 0.08185 0.08263 0.08291 0.08436 0.08482 0.08638 0.09537 0.10696 0.11164 0.11394 0.11754 0.11962 0.12009 0.12106 0.12264 0.12712 0.13521 0.15182 0.15919 0.16368 0.16455 0.16673 0.17476 0.18142 0.19576 0.19937 0.21671 0.21941 0.23592 0.24549 0.25564 0.26557 0.27073 0.27660 0.27803 0.27854 0.27931 0.28179 0.28263 0.28761 0.29152 0.29388 0.29509 0.29819 0.29832 0.30062 0.31772 0.32304 0.32420 0.32476 0.32523 0.32608 0.32621 0.32684 0.32693 0.32715 0.32726 0.32745 0.32782 0.32866 0.32888 0.32899 0.32910 0.32946 0.32963 0.32988 0.32990 0.32995 0.33029 0.33050 0.33374 0.33445 0.33540 0.33904 0.34079 0.34725 0.35593 0.37442 0.39246 0.39469 0.42088 0.44775 1.06174 RFO step: Lambda=-2.62203284D-08. 1 2 0.00087523 0.00000047 0.00000121 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 2.78697 2.83383 2.81353 2.76074 2.79510 2.85982 2.83526 2.68156 2.78911 2.78967 2.33676 2.91661 2.92916 2.08056 2.89403 2.90827 2.91732 2.08252 2.93451 2.08143 2.91368 2.08989 2.89564 2.90735 2.92474 2.08642 2.09229 2.92765 2.09220 2.08897 2.09137 2.07902 2.92519 2.08792 2.09281 2.92595 2.09312 2.08941 2.92320 2.09258 2.09046 2.92498 2.09050 2.09308 2.09740 2.09132 2.92487 2.09291 2.09050 2.92466 2.09090 2.09259 2.09759 2.09133 1.91193 1.87584 1.88552 1.92907 1.85629 1.95654 1.83217 1.88689 1.83955 1.93642 2.01118 1.82938 1.90242 1.92188 1.88006 1.95177 1.97214 1.85859 1.87756 1.86859 1.98305 1.94300 1.92694 1.84951 1.97944 1.86499 1.83785 2.01509 1.91942 1.90366 1.81358 1.88368 1.96609 1.92794 1.96299 1.83105 1.91684 1.88830 1.89423 1.95627 1.97180 1.94021 1.89414 1.87984 1.94373 1.92188 1.88189 1.93577 1.87681 1.92350 1.92331 1.92857 1.87421 1.78909 1.94288 1.87798 1.94187 1.98212 1.92512 1.94390 1.89917 1.87720 1.94008 1.92274 1.87843 1.94006 1.87749 1.91198 1.91913 1.93397 1.87935 1.94137 1.90058 1.90929 1.91009 1.92969 1.87126 1.94352 1.90862 1.89964 1.93076 1.90798 1.87166 2.13250 1.90631 2.24434 1.93561 1.90995 1.92164 1.90943 1.91966 1.86621 1.94599 1.90110 1.90923 1.90819 1.92845 1.86908 1.93742 1.91256 1.90057 1.92985 1.90975 1.87231 1.93695 1.90986 1.91990 1.90864 1.92129 1.86579 1.99363 0.00554 -2.14973 0.27093 2.27964 -1.83096 -0.45713 -2.48137 1.62480 0.46465 -1.54292 2.62242 -1.78906 0.31156 2.39901 0.08601 2.11869 -2.00503 -0.25530 1.87657 -2.33540 -3.05627 0.09192 -0.47361 -2.52179 1.57150 0.66238 -1.41511 2.75681 -1.67376 2.54574 0.35715 0.30979 -1.75390 2.34069 2.49795 0.43426 -1.75433 -0.28701 1.81525 -2.34739 -2.35578 -0.25352 1.86702 1.78648 -2.39445 -0.27390 1.19897 -0.94442 -2.97736 -3.10850 1.03130 -1.00165 -0.94377 -3.08715 1.16309 -1.19170 2.98744 0.94967 3.06502 0.96098 -1.07680 0.94017 -1.16388 3.08153 -3.05637 1.22271 -0.98876 -1.00365 -3.00775 1.06396 1.19348 -0.81062 -3.02210 2.12134 -1.01311 0.10684 -3.02761 -2.07483 1.07391 -0.59121 1.48700 -2.61169 1.46672 -2.73827 -0.55376 -2.62384 -0.54564 1.63886 1.18086 -0.96379 -2.99388 -3.10978 1.02876 -1.00133 -0.92900 -3.07365 1.17944 -1.18516 2.99612 0.95802 3.08753 0.98562 -1.05248 0.94084 -1.16107 3.08402 0.95491 -1.15152 3.09171 3.06946 0.96304 -1.07692 -1.12700 3.04976 1.00980 -0.94957 -3.08869 1.15497 1.12668 -1.01244 -3.05197 -3.08799 1.05607 -0.98346 0.93909 -1.16823 3.07736 3.06010 0.95279 -1.08481 -1.14245 3.03342 0.99582 -0.95882 -3.09542 1.14471 1.11830 -1.01830 -3.06136 -3.08928 1.05730 -0.98576 -0.97749 1.13059 -3.10621 1.12332 -3.05178 -1.00539 -3.10247 -0.99439 1.05200 0.97746 -1.13094 3.10732 3.10379 0.99539 -1.04953 -1.12217 3.05262 1.00770 -0.97202 1.13587 -3.10251 1.13113 -3.04415 -0.99936 -3.09922 -0.99132 1.05348 0.98126 -1.12736 3.11094 3.10781 0.99919 -1.04570 -1.11682 3.05775 1.01286 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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0.00012 -0.00006 -0.00004 -0.00008 -0.00026 -0.00024 0.00004 -0.00014 -0.00012 -0.00084 -0.00074 -0.00075 -0.00038 -0.00028 -0.00029 -0.00054 -0.00044 -0.00045 -0.00003 -0.00005 -0.00006 0.00011 0.00010 0.00008 0.00011 0.00010 0.00009 -0.00002 -0.00001 0.00005 0.00002 0.00002 0.00008 -0.00005 -0.00005 0.00001 0.00034 0.00050 0.00047 0.00048 0.00064 0.00061 0.00036 0.00052 0.00049 0.00057 0.00050 0.00055 0.00049 0.00059 0.00052 0.00041 0.00052 0.00043 0.00017 0.00027 0.00019 0.00029 0.00039 0.00031 0.00004 0.00007 0.00004 -0.00005 -0.00002 -0.00005 -0.00007 -0.00005 -0.00007 -0.00001 -0.00011 -0.00003 -0.00003 -0.00013 -0.00005 -0.00011 -0.00020 -0.00012 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00002 0.00000 -0.00004 -0.00005 -0.00003 -0.00007 -0.00003 -0.00001 -0.00005 0.00014 0.00007 0.00011 0.00011 0.00004 0.00007 0.00011 0.00004 0.00008 0.00026 0.00023 0.00030 0.00028 0.00025 0.00032 0.00020 0.00017 0.00024 -0.00008 -0.00009 -0.00008 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00009 0.00010 0.00009 -0.00001 0.00003 -0.00001 0.00003 0.00007 0.00003 0.00004 0.00007 0.00003 -0.00020 -0.00018 -0.00017 -0.00019 -0.00016 -0.00016 -0.00020 -0.00017 -0.00017 2.78693 2.83397 2.81348 2.76078 2.79519 2.85972 2.83527 2.68150 2.78900 2.78958 2.33675 2.91663 2.92908 2.08055 2.89402 2.90825 2.91723 2.08255 2.93449 2.08143 2.91375 2.08988 2.89561 2.90741 2.92475 2.08642 2.09230 2.92766 2.09220 2.08897 2.09138 2.07902 2.92516 2.08792 2.09282 2.92593 2.09314 2.08944 2.92321 2.09258 2.09046 2.92496 2.09049 2.09309 2.09741 2.09132 2.92485 2.09291 2.09051 2.92462 2.09091 2.09260 2.09759 2.09134 1.91195 1.87586 1.88556 1.92914 1.85618 1.95613 1.83216 1.88713 1.83958 1.93651 2.01121 1.82946 1.90246 1.92172 1.88012 1.95172 1.97218 1.85854 1.87759 1.86858 1.98336 1.94275 1.92689 1.84949 1.97954 1.86495 1.83783 2.01507 1.91943 1.90350 1.81357 1.88379 1.96599 1.92810 1.96297 1.83101 1.91666 1.88850 1.89433 1.95620 1.97179 1.94019 1.89418 1.87986 1.94373 1.92185 1.88187 1.93579 1.87677 1.92346 1.92332 1.92862 1.87420 1.78914 1.94293 1.87797 1.94194 1.98204 1.92506 1.94386 1.89917 1.87725 1.94009 1.92274 1.87843 1.94014 1.87744 1.91203 1.91920 1.93389 1.87929 1.94138 1.90056 1.90930 1.91010 1.92968 1.87127 1.94347 1.90865 1.89966 1.93075 1.90798 1.87168 2.13248 1.90630 2.24438 1.93560 1.90996 1.92164 1.90942 1.91966 1.86622 1.94599 1.90110 1.90920 1.90824 1.92844 1.86906 1.93748 1.91254 1.90052 1.92985 1.90978 1.87229 1.93700 1.90979 1.91992 1.90867 1.92126 1.86578 1.99466 0.00674 -2.14869 0.26983 2.27865 -1.83196 -0.45657 -2.48092 1.62519 0.46483 -1.54276 2.62254 -1.78981 0.31061 2.39810 0.08711 2.11981 -2.00391 -0.25486 1.87736 -2.33465 -3.05682 0.09131 -0.47446 -2.52246 1.57081 0.66268 -1.41494 2.75704 -1.67364 2.54568 0.35710 0.30971 -1.75415 2.34045 2.49799 0.43412 -1.75446 -0.28784 1.81451 -2.34814 -2.35615 -0.25380 1.86673 1.78594 -2.39489 -0.27436 1.19893 -0.94446 -2.97742 -3.10840 1.03139 -1.00157 -0.94365 -3.08705 1.16318 -1.19172 2.98743 0.94971 3.06504 0.96100 -1.07672 0.94011 -1.16393 3.08154 -3.05603 1.22322 -0.98829 -1.00317 -3.00711 1.06457 1.19384 -0.81010 -3.02161 2.12191 -1.01261 0.10739 -3.02713 -2.07425 1.07443 -0.59080 1.48751 -2.61125 1.46688 -2.73799 -0.55357 -2.62355 -0.54525 1.63918 1.18090 -0.96372 -2.99384 -3.10982 1.02874 -1.00138 -0.92907 -3.07370 1.17937 -1.18518 2.99601 0.95799 3.08749 0.98550 -1.05253 0.94073 -1.16127 3.08389 0.95486 -1.15157 3.09166 3.06945 0.96303 -1.07693 -1.12705 3.04971 1.00975 -0.94959 -3.08868 1.15493 1.12663 -1.01247 -3.05204 -3.08802 1.05606 -0.98351 0.93923 -1.16816 3.07747 3.06021 0.95283 -1.08473 -1.14234 3.03346 0.99590 -0.95856 -3.09520 1.14500 1.11859 -1.01805 -3.06104 -3.08908 1.05747 -0.98552 -0.97757 1.13050 -3.10628 1.12323 -3.05189 -1.00548 -3.10256 -0.99449 1.05191 0.97754 -1.13085 3.10741 3.10387 0.99548 -1.04945 -1.12207 3.05272 1.00779 -0.97203 1.13590 -3.10252 1.13116 -3.04409 -0.99933 -3.09918 -0.99125 1.05351 0.98105 -1.12754 3.11076 3.10762 0.99902 -1.04586 -1.11702 3.05757 1.01269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000006 0.004003 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.827261e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 22 23 23 23 24 24 7 8 8 10 11 12 9 20 12 15 20 9 10 25 13 14 11 26 20 27 15 28 16 17 18 29 30 19 31 32 33 34 22 35 36 23 37 38 21 39 40 21 41 42 43 44 24 45 46 24 47 48 49 50 1.4748 1.4996 1.4889 1.4609 1.4791 1.5133 1.5004 1.419 1.4759 1.4762 1.2366 1.5434 1.55 1.101 1.5315 1.539 1.5438 1.102 1.5529 1.1014 1.5419 1.1059 1.5323 1.5385 1.5477 1.1041 1.1072 1.5492 1.1071 1.1054 1.1067 1.1002 1.5479 1.1049 1.1075 1.5483 1.1076 1.1057 1.5469 1.1073 1.1062 1.5478 1.1062 1.1076 1.1099 1.1067 1.5478 1.1075 1.1062 1.5477 1.1065 1.1074 1.11 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 7 8 11 9 12 1 1 1 9 9 10 1 1 1 2 2 13 4 4 4 7 7 11 2 2 2 7 7 20 3 3 3 9 9 15 3 3 3 5 5 16 8 8 8 18 18 29 8 8 8 19 19 31 5 5 5 11 11 33 12 12 12 22 22 35 12 12 12 23 23 37 13 13 13 21 21 39 14 14 14 21 21 41 4 4 6 18 18 18 19 19 43 16 16 16 24 24 45 17 17 17 24 24 47 22 22 22 23 23 49 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 10 12 20 15 9 10 25 10 25 25 2 13 14 13 14 14 7 11 26 11 26 26 7 20 27 20 27 27 9 15 28 15 28 28 5 16 17 16 17 17 18 29 30 29 30 30 19 31 32 31 32 32 11 33 34 33 34 34 22 35 36 35 36 36 23 37 38 37 38 38 21 39 40 39 40 40 21 41 42 41 42 42 6 10 10 19 43 44 43 44 44 24 45 46 45 46 46 24 47 48 47 48 48 23 49 50 49 50 50 109.5453 107.4775 108.0321 110.5275 106.3575 112.1014 104.9758 108.1109 105.3982 110.9485 115.2321 104.816 109.0009 110.1155 107.7194 111.8283 112.995 106.4891 107.5763 107.0621 113.6206 111.3254 110.4055 105.9689 113.4135 106.8561 105.3009 115.4564 109.9744 109.0716 103.9103 107.9269 112.6484 110.4631 112.4708 104.9116 109.8268 108.1919 108.5313 112.0861 112.9758 111.1656 108.5262 107.7069 111.3678 110.1156 107.8243 110.9112 107.5335 110.2084 110.1978 110.4987 107.3846 102.5075 111.319 107.6005 111.2611 113.5672 110.3012 111.3774 108.8146 107.5558 111.1586 110.1651 107.6262 111.1575 107.5725 109.5486 109.9583 110.8081 107.6789 111.2325 108.8951 109.3943 109.4401 110.5631 107.2154 111.3557 109.3559 108.8414 110.6243 109.319 107.2385 122.1835 109.2238 128.5914 110.902 109.4322 110.1019 109.4021 109.9885 106.9261 111.4971 108.9247 109.3906 109.3314 110.4923 107.0903 111.0062 109.5818 108.8944 110.5721 109.4207 107.2755 110.9793 109.4269 110.002 109.3568 110.0819 106.9016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 8 8 8 7 7 7 10 10 10 8 8 8 12 12 12 11 11 11 20 20 20 9 9 15 15 15 12 12 12 1 1 1 10 10 10 25 25 25 1 1 1 9 9 9 25 25 25 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 4 4 4 7 7 7 26 26 26 2 2 7 7 27 27 3 3 3 9 9 9 28 28 28 3 3 3 5 5 5 17 17 17 3 3 3 5 5 5 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 12 12 12 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 16 16 16 45 45 45 46 46 46 17 17 17 47 47 47 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 9 9 9 20 20 12 12 12 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 9 10 25 2 13 14 1 13 14 7 20 27 9 15 28 5 16 17 7 11 26 6 10 3 16 17 11 33 34 4 11 26 4 11 26 4 11 26 2 20 27 2 20 27 2 20 27 18 29 30 18 29 30 18 29 30 19 31 32 19 31 32 19 31 32 3 15 28 3 15 28 3 15 28 4 6 4 6 4 6 5 33 34 5 33 34 5 33 34 22 35 36 22 35 36 22 35 36 23 37 38 23 37 38 23 37 38 21 39 40 21 39 40 21 39 40 21 41 42 21 41 42 21 41 42 24 45 46 24 45 46 24 45 46 24 47 48 24 47 48 24 47 48 19 43 44 19 43 44 19 43 44 18 43 44 18 43 44 18 43 44 23 49 50 23 49 50 23 49 50 22 49 50 22 49 50 22 49 114.2267 0.3176 -123.1705 15.5233 130.6137 -104.9061 -26.1916 -142.1723 93.0941 26.6224 -88.403 150.2539 -102.5054 17.8508 137.453 4.9278 121.3919 -114.8797 -14.6274 107.5194 -133.8086 -175.1113 5.2667 -27.1357 -144.4877 90.0401 37.9518 -81.0798 157.9537 -95.8992 145.8602 20.463 17.7496 -100.491 134.1118 143.122 24.8814 -100.5158 -16.4442 104.0061 -134.4956 -134.9762 -14.5258 106.9725 102.3578 -137.1919 -15.6936 68.6957 -54.1112 -170.5904 -178.1042 59.0889 -57.3903 -54.0738 -176.8808 66.64 -68.2794 171.1678 54.4118 175.6128 55.06 -61.696 53.8675 -66.6853 176.5588 -175.1171 70.0563 -56.652 -57.5049 -172.3315 60.9602 68.3814 -46.4453 -173.1536 121.5436 -58.0472 6.1213 -173.4695 -118.879 61.5302 -33.8737 85.1985 -149.6386 84.0366 -156.8912 -31.7283 -150.3351 -31.2629 93.9 67.6582 -55.2209 -171.5367 -178.1772 58.9437 -57.372 -53.228 -176.1071 67.5772 -67.9048 171.6649 54.8903 176.9023 56.472 -60.3025 53.9059 -66.5243 176.7011 54.7121 -65.9772 177.1418 175.8672 55.1779 -61.7031 -64.5723 174.7385 57.8575 -54.4061 -176.9687 66.1746 64.554 -58.0086 -174.8653 -176.929 60.5084 -56.3482 53.8058 -66.9345 176.3198 175.3311 54.5908 -62.1549 -65.4575 173.8022 57.0565 -54.9361 -177.3546 65.5869 64.0741 -58.3444 -175.4029 -177.0028 60.5787 -56.4798 -56.0063 64.7781 -177.9724 64.3617 -174.854 -57.6045 -177.7584 -56.9741 60.2754 56.0042 -64.798 178.0366 177.834 57.0318 -60.1336 -64.2955 174.9024 57.7369 -55.6929 65.0808 -177.7609 64.8091 -174.4172 -57.2589 -177.5721 -56.7984 60.3599 56.222 -64.5931 178.2435 178.0642 57.2491 -59.9143 -63.989 175.196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.409796 0.000000 4.900053 6.556722 1.513350 4.573043 1.475931 6.727273 4.156086 6.316367 3.334829 5.445995 2.421522 0.000000 2.467708 2.439256 6.307085 5.210433 7.567124 5.358836 3.585597 1.531454 4.844190 3.607082 6.143010 7.296608 0.000000 2.490923 2.507814 6.085111 3.680108 6.637646 3.865696 3.378625 1.538991 3.893705 3.232180 5.422670 6.881128 2.560331 0.000000 4.973997 6.030290 2.379406 3.064839 1.476229 5.133627 3.950686 6.063594 2.567828 4.729260 1.541855 2.363231 7.386964 6.301204 0.000000 4.742237 6.781262 2.492238 5.271890 2.442112 7.466400 4.445320 6.232149 3.895208 5.931119 3.517497 1.532309 6.991977 6.792717 3.622931 0.000000 6.294186 7.792229 2.472046 5.802897 2.500591 7.830062 5.420302 7.696658 4.668735 6.596842 3.442979 1.538504 8.632385 8.348248 3.184851 2.560352 0.000000 3.042244 3.828188 6.860575 5.980169 7.836371 6.468604 4.451376 2.540150 5.485650 4.833017 6.831010 7.591745 1.547706 2.989112 7.914608 6.997224 8.989254 0.000000 3.060864 3.871976 6.659129 4.714235 6.948271 5.304309 4.287771 2.543749 4.672407 4.561854 6.195358 7.196228 2.985472 1.549248 6.918151 6.799808 8.719238 2.548943 0.000000 3.284239 2.519655 4.525575 1.419021 5.269370 1.236562 2.466667 3.211058 2.399542 1.552878 3.343854 5.615422 4.662036 3.361187 4.268460 6.285175 6.779407 5.719800 4.725576 0.000000 3.650067 4.327224 7.499876 5.987688 8.071904 6.404171 5.050727 2.969799 5.769480 5.315729 7.246419 8.099321 2.553891 2.557817 8.127353 7.532759 9.585367 1.546892 1.547831 5.817516 0.000000 5.197866 7.188594 3.058702 6.308761 3.827642 8.328166 4.957747 6.680923 4.833804 6.445566 4.412685 2.544263 7.169303 7.502843 4.832260 1.547942 2.985616 7.174197 7.506874 7.107336 7.975257 0.000000 6.629046 8.132335 3.032208 6.747024 3.864460 8.641898 5.832729 8.048201 5.464227 7.047091 4.343710 2.546361 8.759798 8.920677 4.508995 2.990106 1.548346 9.112099 9.267425 7.533954 9.922160 2.550716 0.000000 6.543919 8.351853 3.642351 7.263809 4.324500 9.260587 6.074791 8.015760 5.847707 7.464235 5.058901 2.971790 8.542736 8.881922 5.288381 2.558844 2.551598 8.652807 8.987401 8.076788 9.491764 1.547775 1.547665 0.000000 2.096830 3.070194 2.511396 3.328164 4.415218 4.547320 1.100984 3.175987 2.193016 2.251618 2.636324 3.833731 4.001664 4.339876 4.118606 4.107899 4.928105 4.852972 5.134979 3.365269 5.702503 4.317039 5.087934 5.332685 0.000000 2.556917 4.147474 2.787738 2.106127 2.807924 4.301995 2.198552 3.679688 1.102023 3.312444 2.187246 3.196224 4.954254 3.833371 2.724954 3.426279 4.681746 5.283539 4.256085 3.194161 5.418202 4.550904 5.547416 5.701500 2.821641 0.000000 3.284341 2.068978 4.338884 3.154243 5.968084 2.888656 2.254661 3.269395 3.160386 1.101447 3.689295 5.766726 4.251880 4.252546 5.082824 6.395109 6.722187 5.603882 5.605156 2.189331 6.238254 6.753867 7.048136 7.609427 2.507576 4.144218 0.000000 4.269412 4.675750 2.101858 2.677869 3.301341 4.093014 2.854340 5.159867 2.190906 3.238468 1.105922 3.262486 6.400173 5.793509 2.214465 4.461535 3.957220 7.296110 6.773876 3.183354 7.781046 5.156897 4.716686 5.639140 2.815831 3.102113 3.204887 0.000000 2.642983 2.652548 6.041757 5.530682 7.591391 5.747538 3.530511 2.153800 4.965970 3.647187 6.071328 7.117587 1.104084 3.497488 7.431636 6.819780 8.339916 2.204451 3.977251 4.960605 3.520603 6.780405 8.290482 8.073520 3.641386 5.191875 4.063595 6.250585 0.000000 3.409764 2.626824 7.216835 5.739693 8.479222 5.444337 4.367119 2.145382 5.609532 4.022637 6.926954 8.272583 1.107194 2.834177 8.176453 8.049748 9.598296 2.190877 3.400837 4.976140 2.840111 8.247545 9.747431 9.595765 4.842688 5.801801 4.568525 7.074855 1.786968 0.000000 3.426225 2.690636 7.014786 4.336383 7.627271 3.914425 4.190615 2.149628 4.778119 3.674567 6.270032 7.893254 2.833498 1.107145 7.169755 7.869987 9.332522 3.404950 2.193253 3.729517 2.845415 8.549318 9.896542 9.909456 5.134576 4.840020 4.566708 6.507579 3.823742 2.657787 0.000000 2.701056 2.783810 5.668153 2.798667 5.966468 3.162339 3.196103 2.183078 3.293482 3.028269 4.802879 6.401572 3.511296 1.105436 5.516224 6.486740 7.857032 3.985603 2.195817 2.683013 3.518701 7.378654 8.594254 8.684906 4.269424 3.240353 4.093673 5.185391 4.319939 3.835866 1.783006 0.000000 5.919244 6.784949 2.856817 3.856893 2.142892 5.665940 4.763544 6.978883 3.498037 5.399748 2.199919 2.807008 8.295783 7.279592 1.106705 4.256730 3.080297 8.910838 7.979125 4.918244 9.177708 5.321021 4.434966 5.475652 4.800413 3.802396 5.565402 2.429712 8.268082 9.056625 8.097286 6.479330 0.000000 5.104750 6.038382 3.322604 2.707556 2.090889 4.742937 4.212832 6.028469 2.690644 4.812878 2.223542 3.287405 7.445718 6.000129 1.100171 4.334813 4.204197 7.935489 6.605643 4.032544 7.942136 5.673628 5.569988 6.254392 4.638483 2.709067 5.301136 2.825373 7.646750 8.164619 6.816503 5.092142 1.811092 0.000000 3.865169 6.036783 2.681650 4.703253 2.664760 6.876552 3.816234 5.332247 3.338294 5.332530 3.416804 2.158877 6.090058 5.804568 3.692106 1.104880 3.500301 6.008277 5.720583 5.690158 6.462161 2.202622 3.979413 3.523266 3.669852 2.683323 5.945313 4.436091 6.029034 7.148962 6.897512 5.548117 4.544740 4.202662 0.000000 5.632026 7.728924 3.431917 5.958717 2.633272 8.232820 5.415537 7.097753 4.696927 6.884140 4.302473 2.144338 7.872248 7.501162 4.043051 1.107466 2.840047 7.740948 7.365703 7.092979 8.145726 2.191923 3.416067 2.854025 5.172188 4.081758 7.399589 5.284988 7.773967 8.933825 8.595516 7.141697 4.613476 4.641897 1.785575 0.000000 7.041852 8.669113 3.418633 6.461569 2.699004 8.587095 6.276154 8.466219 5.388076 7.493795 4.246644 2.150076 9.417233 8.993789 3.650326 2.832740 1.107634 9.648153 9.238385 7.560563 10.148066 3.393391 2.189751 2.830634 5.872307 5.227445 7.700490 4.856267 9.188411 10.407294 10.009883 8.461040 3.519327 4.527890 3.828948 2.663153 0.000000 6.628995 7.840162 2.664275 5.670128 2.759082 7.539058 5.559773 7.936178 4.734210 6.531687 3.299721 2.174368 8.970809 8.575968 2.942418 3.506251 1.105667 9.483589 9.114060 6.589181 10.056642 3.983773 2.199132 3.516783 5.108186 4.943543 6.539449 3.554137 8.682363 9.868313 9.495469 8.003268 2.480921 3.979252 4.316351 3.835403 1.786946 0.000000 2.734312 4.171432 6.205712 5.843857 7.137560 6.713739 4.165300 2.822576 5.107954 4.893759 6.353152 6.806492 2.175229 3.392703 7.385328 6.073329 8.185171 1.107348 2.822045 5.808334 2.181583 6.195836 8.261849 7.695861 4.436694 4.785484 5.677179 6.928767 2.500821 3.094921 4.076842 4.206929 8.389189 7.491844 5.096236 6.785762 8.796889 8.767162 0.000000 4.031092 4.615110 7.738353 7.041774 8.823617 7.412235 5.389630 3.492291 6.516138 5.717894 7.808831 8.480648 2.180869 3.992901 8.939488 7.807665 9.828589 1.106222 3.513554 6.702972 2.195151 7.821715 9.823903 9.279614 5.667953 6.340063 6.382617 8.237686 2.549271 2.507225 4.231688 5.033711 9.917974 9.005818 6.855944 8.551743 10.498875 10.356455 1.781866 0.000000 4.054952 4.677760 7.430375 5.138995 7.440829 5.610870 5.157391 3.497146 5.321097 5.323129 6.840795 7.867358 3.989650 2.181742 7.389394 7.502124 9.402104 3.513892 1.106242 5.211003 2.196773 8.338124 10.068727 9.807992 6.078180 4.838518 6.384804 7.434801 5.026147 4.227913 2.510257 2.530070 8.450855 6.927710 6.419868 7.963063 9.846776 9.771219 3.835028 4.363574 0.000000 2.754735 4.212654 5.973444 4.485362 6.110034 5.556001 3.982832 2.825113 4.186419 4.615758 5.637121 6.345088 3.388214 2.176078 6.262777 5.835613 7.876182 2.820005 1.107612 4.792994 2.181037 6.590878 8.438436 8.082828 4.753623 3.569163 5.678156 6.355249 4.195713 4.072441 3.096554 2.496147 7.353022 6.007122 4.739941 6.337474 8.328110 8.350726 2.640967 3.833081 1.782359 0.000000 4.382872 4.502649 8.328840 6.490731 8.958616 6.525074 5.686845 3.373773 6.465621 5.671183 7.969573 9.024382 2.832610 2.836429 8.886934 8.548273 10.505825 2.183378 2.183812 6.123083 1.109898 8.990063 10.852879 10.489133 6.382672 6.225965 6.534196 8.403202 3.853135 2.668922 2.674979 3.849357 9.912717 8.647075 7.486339 9.190626 11.107133 10.912925 3.095617 2.509624 2.511330 3.095188 0.000000 4.418445 5.386509 8.067115 6.774898 8.467165 7.378257 5.861360 3.977081 6.468030 6.294152 7.911204 8.501559 3.513820 3.516328 8.686529 7.768036 9.989529 2.189602 2.188974 6.757749 1.106681 8.195246 10.311522 9.738154 6.458812 5.963973 7.237729 8.545378 4.365683 3.849846 3.854109 4.359062 9.765432 8.494059 6.685009 8.269348 10.463633 10.550614 2.505656 2.539352 2.538510 2.503880 1.780962 0.000000 4.559609 6.401689 2.757500 5.956400 4.174168 7.789336 4.282546 5.993086 4.461340 5.715946 4.135077 2.835811 6.398825 6.984842 4.896554 2.175950 3.398086 6.548251 7.120345 6.562499 7.494028 1.107521 2.826369 2.181081 3.497534 4.365858 5.940667 4.742434 5.902236 7.452297 7.979071 6.948816 5.407940 5.757553 2.495141 3.095632 4.074493 4.215549 5.630731 7.158071 8.038125 6.308632 8.453959 7.817301 0.000000 5.527621 7.663277 4.055676 7.010573 4.617142 9.031490 5.564354 6.976465 5.536809 7.089339 5.332355 3.495160 7.295571 7.754022 5.729610 2.181045 3.986726 7.078072 7.548290 7.801012 7.874853 1.106244 3.514277 2.195043 4.981870 5.106746 7.479325 6.134400 6.928174 8.396163 8.812011 7.733977 6.299681 6.476897 2.549686 2.503187 4.214632 5.029465 6.028468 7.634470 8.369086 6.592318 8.927922 7.955471 1.780588 0.000000 7.712785 9.133065 4.021419 7.677482 4.673765 9.521577 6.862240 9.115217 6.462569 8.006731 5.235144 3.500951 9.824045 9.997177 5.262604 3.996937 2.184027 10.200404 10.367846 8.457348 11.027137 3.515273 1.106458 2.196124 6.098333 6.580998 7.927145 5.494499 9.320160 10.798298 10.960761 9.645103 4.993199 6.324523 5.031081 4.248598 2.511739 2.538022 9.349163 10.893441 11.159922 9.537611 11.954428 11.413776 3.837086 4.363344 0.000000 6.182922 7.472045 2.711984 6.421553 4.195601 8.123128 5.292848 7.527561 5.147757 6.398905 4.043661 2.824230 8.191698 8.530110 4.550496 3.385885 2.175785 8.689235 9.008854 7.025937 9.599603 2.820707 1.107352 2.182014 4.434244 5.418487 6.274567 4.225946 7.638637 9.132183 9.446982 8.260361 4.488387 5.636915 4.188459 4.079699 3.094724 2.501718 7.911505 9.369355 9.871891 8.273132 10.471030 10.079142 2.644768 3.834716 1.782746 0.000000 7.285032 9.203954 4.378807 7.857055 4.504136 9.965855 6.879771 8.779113 6.483419 8.304886 5.691030 3.373820 9.342315 9.521798 5.649754 2.840947 2.826839 9.334367 9.514195 8.794677 10.068535 2.184156 2.183153 1.109995 6.236427 6.201583 8.522360 6.357924 8.947110 10.415231 10.581917 9.275387 5.807826 6.548532 3.861872 2.688300 2.654172 3.842648 8.336619 9.977212 10.262828 8.544047 11.102954 10.227081 3.095214 2.508211 2.511205 3.095593 0.000000 7.051472 8.789991 4.407904 8.064090 5.382816 9.947261 6.634578 8.480635 6.619578 7.987271 5.874356 3.980003 8.845789 9.469621 6.263065 3.516669 3.512381 8.956394 9.571373 8.755114 9.927283 2.189102 2.190030 1.106686 5.779100 6.538933 8.047515 6.352222 8.263189 9.886923 10.468752 9.372290 6.422025 7.254096 4.364513 3.861401 3.840674 4.361523 7.997359 9.475150 10.452987 8.703654 10.909142 10.164555 2.501131 2.538130 2.537695 2.508499 1.780763 0.000000 0.3873968 0.1409610 0.1185622 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= 281 281 282 283 283 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16578 LenP2D= 51427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.74D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 283 283 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1150.88463306334 -1151.04975642493 -0.165123361600 -1151.20430504667 -0.154548621738 -1149.97864046917 1.225664577503 -1151.23691930293 -1.258278833764 -1151.36869514919 -0.131775846256 -1151.37157825902 -0.002883109833 -1151.37236830862 -0.000790049594 -1151.37247243709 -0.000104128468 -1151.37247776096 -0.000005323873 -1151.37260132014 -0.000123559184 -1151.37260729964 -0.000005979502 -1151.37260517480 0.000002124844 -1151.37260777582 -0.000002601016 -1151.37260787440 -0.000000098587 -1151.37260787622 -0.000000001813 -1151.37260787636 -0.000000000142 -1151.37260787650 -0.000000000142 -1151.37260788 18 1.147014074135e+03 -7.374152242866e+03 2.733714977484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. 7.63801665e-01 -1.26489349e+00 3.10879835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003235831 -0.025246442 0.013832391 -0.023079144 -0.007390242 -0.013265660 0.011474894 -0.008209039 -0.021845077 -0.001158087 0.006920676 0.011912646 0.004841749 -0.007015251 0.019893415 -0.049003010 0.048596671 -0.029142268 0.012426324 0.000326884 -0.006595246 -0.007318638 0.001608169 -0.008097526 0.006111970 0.005046215 0.001811477 0.009676191 0.008770880 -0.009142814 -0.005589544 0.004663992 0.000551683 0.006578425 0.000036785 0.006457759 -0.005966678 -0.004889124 -0.003742634 -0.007096006 0.004705827 0.004665698 0.005135835 0.014079496 0.005042449 -0.002213582 -0.006805208 0.004730339 0.008192482 -0.001119392 0.001972934 0.000206708 -0.009889582 0.000773681 -0.000506280 0.002242531 0.010337433 0.038188620 -0.032479430 0.013131003 -0.002630807 -0.004283023 0.005702608 -0.005148094 -0.008572783 -0.001079686 0.006853745 -0.000671324 -0.007472049 0.002023430 -0.006148007 -0.003797738 -0.004934255 0.011501730 0.002581631 0.006352511 -0.004319517 -0.006354799 0.004477439 0.003882729 0.004719184 -0.005302768 -0.000377756 0.007213311 0.000574419 0.004529321 0.001823688 0.000699547 0.001587791 0.003713043 0.001361923 -0.003773625 -0.000493599 0.000772022 -0.001020334 -0.001505860 -0.003557141 0.006122239 -0.002349452 -0.004409859 0.005974893 -0.003584875 0.002464061 0.002073061 -0.000185457 0.002603342 0.000811035 -0.002587137 -0.002520797 -0.002912357 -0.000536112 -0.003296878 -0.000050662 0.001415572 -0.000339842 0.001338000 0.000579507 -0.000089476 -0.000323065 -0.000514038 -0.000063419 0.000619665 0.000101557 0.000113379 -0.001249950 -0.000797926 -0.001015699 0.001374286 -0.001525090 0.000435520 -0.000346908 0.000584548 0.000982928 0.000510617 -0.000971902 -0.000568132 -0.000143102 0.000169780 0.000781373 0.000344955 -0.000108016 -0.001082128 -0.000724254 0.000618932 0.000438065 0.000780819 0.002247550 -0.000112469 -0.000488886 -0.000888859 0.049003010 0.009580663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.39948906118 -1151.39949864456 -0.000009583376 -1151.39949861651 0.000000028045 -1151.39949870580 -0.000000089287 -1151.39949873900 -0.000000033206 -1151.39949874470 -0.000000005694 -1151.39949874511 -0.000000000408 -1151.39949874513 -0.000000000029 -1151.39949875 8 1.145904247293e+03 -7.246047891195e+03 2.670470603891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819508 -18.790302 -18.782941 -18.782309 -18.781041 -18.775304 -10.038449 -10.009411 -10.007865 -9.987863 -9.978865 -9.978759 -9.978661 -9.962025 -9.901002 -9.899668 -9.897698 -9.897576 -9.896485 -9.895888 -9.894960 -9.893813 -9.893779 -9.892388 -1.022855 -0.994822 -0.993948 -0.955340 -0.913803 -0.908478 -0.771262 -0.764650 -0.730801 -0.715194 -0.680839 -0.677483 -0.673147 -0.653965 -0.637454 -0.586499 -0.571910 -0.560162 -0.559310 -0.550112 -0.540436 -0.519954 -0.500712 -0.495681 -0.487519 -0.468230 -0.457974 -0.454950 -0.434898 -0.432122 -0.426992 -0.414054 -0.408989 -0.405493 -0.400671 -0.397613 -0.395141 -0.385266 -0.375973 -0.369021 -0.367127 -0.362148 -0.353296 -0.351579 -0.344934 -0.340705 -0.339046 -0.337767 -0.328949 -0.318930 -0.310038 -0.308351 -0.304960 -0.296973 -0.294375 -0.281817 -0.281053 -0.280094 -0.278452 -0.275749 -0.274715 -0.272191 -0.255255 -0.234760 -0.225589 -0.220944 -0.214824 -0.071658 0.010877 0.026335 0.040447 0.047106 0.055957 0.075630 0.082795 0.087012 0.088563 0.098550 0.102151 0.105595 0.107133 0.110818 0.112307 0.113986 0.116067 0.119125 0.123909 0.128521 0.132833 0.133649 0.138048 0.145897 0.148503 0.153163 0.155760 0.162399 0.166131 0.167965 0.172632 0.174862 0.176950 0.186093 0.188831 0.190146 0.195114 0.199209 0.200842 0.204631 0.205411 0.210694 0.212189 0.213140 0.219289 0.222676 0.226232 0.228378 0.233559 0.238444 0.242045 0.246885 0.256738 0.271837 0.283454 0.286034 0.289586 0.295450 0.298965 0.305064 0.307737 0.309076 0.313075 0.314975 0.318943 0.328170 0.330795 0.339335 0.341824 0.344768 0.348321 0.350703 0.363430 0.366046 0.378299 0.386689 0.389267 0.399623 0.407317 0.411936 0.419980 0.421299 0.425698 0.433665 0.440899 0.443007 0.450823 0.457718 0.465262 0.466839 0.470836 0.481776 0.491626 0.500494 0.505680 0.510101 0.523079 0.535982 0.549898 0.554088 0.569113 0.590756 0.618131 0.647839 0.665228 0.680795 0.703811 0.716376 0.723009 0.726782 0.736307 0.746670 0.774154 0.780676 0.794889 0.814052 0.835977 0.849494 0.854431 0.870540 0.876819 0.894012 0.911315 0.930633 0.932994 0.941409 0.946162 0.958364 0.963817 0.973775 0.981177 0.988446 0.990165 1.003854 1.020382 1.026700 1.034653 1.052585 1.065612 1.087194 1.100311 1.107171 1.112332 1.115519 1.117504 1.124913 1.134856 1.147595 1.160757 1.166127 1.170852 1.173697 1.179409 1.188078 1.194679 1.209003 1.215937 1.225307 1.241558 1.256527 1.291880 1.307229 1.327309 1.355934 1.383359 1.408638 1.429679 1.459283 1.467935 1.481406 1.682305 1.716439 1.769165 1.804725 1.844233 1.853677 22.368144 22.415456 22.448247 22.464274 22.526315 22.559351 22.578983 22.587154 22.599905 22.605161 22.621802 22.628710 22.653248 22.660113 22.666140 22.671623 22.688177 22.692424 41.500902 41.529824 41.561644 41.568936 41.582321 41.587489 29.115727 29.116167 29.117036 29.116526 29.116539 29.116636 15.955928 15.961108 15.961205 15.956682 15.958488 15.957754 15.955725 15.957103 15.956064 15.955842 15.955684 15.955917 15.958293 15.958352 15.958410 15.958213 15.958311 15.958393 2.366349 2.277060 2.332057 2.720972 2.767030 2.764572 1.498716 1.408406 1.629880 1.594129 1.436006 1.409514 1.646187 1.673611 1.689668 1.697717 1.669632 1.384161 1.380397 1.647775 1.609234 1.700295 1.349620 1.415503 1.416039 1.444233 1.302218 1.487781 1.221441 1.333046 1.399398 1.435512 1.338444 1.173542 1.243823 1.289834 1.381282 1.539782 1.813671 1.353829 1.312656 1.454293 1.426953 1.430617 1.520712 1.284122 1.245594 1.330040 2.015481 1.915478 1.671020 1.174180 1.237415 2.130586 2.007157 1.596480 1.559365 1.478848 1.468802 1.412480 1.375652 2.195815 2.305999 2.319691 2.374293 2.219083 2.310841 2.318117 2.388998 2.077772 2.000269 2.167438 1.949255 1.365401 1.477587 1.913341 1.570896 1.341961 1.253752 1.441250 1.114690 1.295884 1.264688 1.394430 1.400791 1.753484 1.457005 1.538133 1.629345 1.447623 1.472360 1.685991 1.291312 1.430667 1.380198 1.323961 1.373689 1.493862 1.760840 1.534907 1.523548 1.432876 1.470272 1.440811 1.449937 1.336588 1.536972 1.966939 1.493834 1.338029 1.421656 1.465834 1.483800 1.555276 1.587022 1.336851 1.378117 1.491796 1.586728 1.855460 2.013347 2.024683 1.697929 1.858780 1.518261 1.557497 2.036243 1.696189 1.634329 1.657582 1.437798 1.803412 1.763724 1.596396 1.628666 1.795744 1.733439 1.874851 1.550565 1.867246 1.714831 1.826059 1.930946 1.925252 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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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 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299590 -0.253670 -0.314745 -0.223978 -0.263637 -0.173685 -0.126406 0.325898 -0.094919 -0.241223 -0.101410 0.365220 -0.471357 -0.429661 -0.386080 -0.460747 -0.442598 -0.387438 -0.388280 0.161162 -0.391418 -0.388671 -0.387007 -0.390973 0.274965 0.279070 0.281313 0.238597 0.225059 0.215277 0.222288 0.228529 0.209274 0.260298 0.218606 0.217632 0.215384 0.207764 0.219357 0.201361 0.203175 0.215780 0.192951 0.204967 0.216581 0.202211 0.199946 0.217572 0.190996 0.206257 0.00000 1.11301313e+00 -1.19425987e+00 -1.88208719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8290 -3.0355 -0.4784 4.1769 -137.3056 -151.9901 -143.7995 13.1760 -7.8830 -1.8603 7.0595 -7.6251 0.5656 13.1760 -7.8830 -1.8603 32.8659 -10.2548 15.6264 54.4284 -36.4545 26.7215 -2.1143 12.7745 12.1341 -17.1001 -8504.6977 -2858.4362 -1014.5658 109.2846 -21.3603 203.4789 156.7491 52.9037 104.5652 -1957.4619 -1701.6585 -600.8681 59.9922 0.0143 -5.1203 0 -1151.3994987 5.829E-9 1.141E-5 5.2485398,-5.6690441,0.4205043,9.7960615,-5.8608492,-1.3830891 C01 [X(C18H26O6)] 1.1130131 -1.1942599 -0.1882087 @ 0.000021409 0.000005916 0.000025290 -0.000003947 -0.000007600 0.000002632 0.000000630 -0.000009154 0.000036097 -0.000008370 0.000011193 -0.000018076 -0.000000911 0.000019609 -0.000013695 0.000031439 -0.000054544 0.000007585 -0.000016957 -0.000017707 -0.000030973 -0.000017300 -0.000004250 -0.000017868 0.000018420 -0.000012258 0.000007895 0.000008983 0.000011530 0.000006778 -0.000014127 0.000008906 -0.000004590 -0.000019118 0.000010002 -0.000007874 0.000011804 0.000002054 -0.000015352 0.000009617 -0.000002314 -0.000005886 0.000012160 -0.000020689 0.000004111 -0.000012505 0.000015377 -0.000008306 0.000001751 -0.000002362 0.000002944 0.000006877 -0.000010733 0.000002714 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0.000004522 0.000001790 0.000001779 0.000001504 0.000003366 0.000000803 0.000011085 0.000004715 0.000001159 0.000009874 -0.000000324 -0.000000278 0.000005684 0.000003982 0.000004355 0.000007733 0.000000614 312.1889999999998 AuxInfo=1/0/N:24,21,22,23,18,19,16,17,13,14,15,11,9,7,10,20,12,8,6,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:16.3,19.1/rA:50OOOOOO1CCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s4s7;s2s7;s3s9;s3s5;s8;s8;s5s11;s12;s12;s13;s14;s4s6s10;s18s19;s16;s17;s22s23;s7;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000191023 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,21,22,23,18,19,16,17,13,14,15,11,9,7,10,20,12,8,6,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:16.3,19.1/rA:50OOOOOO1CCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s4s7;s2s7;s3s9;s3s5;s8;s8;s5s11;s12;s12;s13;s14;s4s6s10;s18s19;s16;s17;s22s23;s7;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13918.inp" -scrdir="/scratch/" chk=000191023-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191023 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000901 0.000134 0.066546 0.024321 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.771378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2278.2735042074 292 680 292 91 91 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,21,22,23,18,19,16,17,13,14,15,11,9,7,10,20,12,8,6,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:16.3,19.1/rA:50OOOOOO1CCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s4s7;s2s7;s3s9;s3s5;s8;s8;s5s11;s12;s12;s13;s14;s4s6s10;s18s19;s16;s17;s22s23;s7;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367981 0.000000 3.990897 5.324135 0.000000 3.272951 3.497900 3.759717 0.000000 5.100669 6.653226 2.370261 4.001063 0.000000 4.371349 3.130073 5.665290 2.326359 6.257728 0.000000 1.474799 2.404772 2.971269 2.438782 4.376700 3.675785 0.000000 1.499597 1.488854 5.316860 3.699307 6.389563 3.983729 2.429737 0.000000 2.503987 3.566416 2.462358 1.500353 3.116461 3.574838 1.543401 3.498528 0.000000 2.399819 1.460922 4.152499 2.424075 5.504456 2.517152 1.550045 2.378547 2.460729 0.000000 3.801099 4.736504 1.479104 2.456255 2.354239 4.393297 2.583544 4.892830 1.543777 3.409796 0.000000 4.900053 6.556722 1.513349 4.573042 1.475931 6.727273 4.156086 6.316367 3.334828 5.445995 2.421522 0.000000 2.467709 2.439256 6.307086 5.210433 7.567124 5.358836 3.585597 1.531454 4.844190 3.607082 6.143010 7.296607 0.000000 2.490923 2.507815 6.085112 3.680108 6.637646 3.865696 3.378625 1.538991 3.893705 3.232181 5.422670 6.881128 2.560331 0.000000 4.973997 6.030291 2.379406 3.064839 1.476229 5.133627 3.950686 6.063595 2.567829 4.729260 1.541855 2.363231 7.386965 6.301205 0.000000 4.742237 6.781262 2.492238 5.271889 2.442113 7.466401 4.445320 6.232149 3.895208 5.931120 3.517497 1.532310 6.991977 6.792717 3.622932 0.000000 6.294186 7.792230 2.472046 5.802897 2.500591 7.830062 5.420302 7.696659 4.668735 6.596843 3.442979 1.538505 8.632385 8.348248 3.184851 2.560352 0.000000 3.042245 3.828188 6.860576 5.980169 7.836372 6.468604 4.451377 2.540150 5.485651 4.833018 6.831010 7.591746 1.547705 2.989112 7.914609 6.997224 8.989255 0.000000 3.060864 3.871975 6.659130 4.714235 6.948271 5.304310 4.287771 2.543749 4.672407 4.561854 6.195358 7.196228 2.985471 1.549248 6.918151 6.799808 8.719239 2.548943 0.000000 3.284239 2.519656 4.525575 1.419021 5.269370 1.236563 2.466667 3.211058 2.399542 1.552878 3.343854 5.615422 4.662036 3.361186 4.268460 6.285176 6.779408 5.719800 4.725575 0.000000 3.650067 4.327224 7.499877 5.987688 8.071905 6.404171 5.050727 2.969798 5.769480 5.315729 7.246419 8.099321 2.553890 2.557816 8.127354 7.532758 9.585367 1.546892 1.547830 5.817515 0.000000 5.197866 7.188594 3.058703 6.308761 3.827643 8.328166 4.957747 6.680923 4.833804 6.445566 4.412685 2.544263 7.169303 7.502844 4.832261 1.547941 2.985616 7.174198 7.506874 7.107337 7.975257 0.000000 6.629046 8.132335 3.032207 6.747023 3.864459 8.641898 5.832729 8.048201 5.464227 7.047091 4.343709 2.546361 8.759798 8.920676 4.508994 2.990106 1.548346 9.112100 9.267425 7.533954 9.922160 2.550716 0.000000 6.543918 8.351853 3.642351 7.263808 4.324499 9.260587 6.074791 8.015760 5.847707 7.464234 5.058900 2.971789 8.542736 8.881921 5.288381 2.558843 2.551598 8.652807 8.987401 8.076788 9.491764 1.547774 1.547665 0.000000 2.096829 3.070194 2.511396 3.328164 4.415218 4.547321 1.100984 3.175987 2.193015 2.251618 2.636323 3.833730 4.001664 4.339876 4.118606 4.107899 4.928105 4.852972 5.134979 3.365269 5.702503 4.317039 5.087934 5.332685 0.000000 2.556917 4.147474 2.787737 2.106127 2.807924 4.301996 2.198552 3.679689 1.102023 3.312445 2.187246 3.196223 4.954254 3.833371 2.724954 3.426278 4.681745 5.283540 4.256086 3.194161 5.418203 4.550904 5.547415 5.701499 2.821640 0.000000 3.284341 2.068978 4.338884 3.154243 5.968083 2.888656 2.254660 3.269396 3.160385 1.101446 3.689294 5.766725 4.251880 4.252545 5.082824 6.395109 6.722186 5.603882 5.605156 2.189332 6.238253 6.753867 7.048136 7.609426 2.507575 4.144217 0.000000 4.269412 4.675750 2.101858 2.677869 3.301341 4.093014 2.854340 5.159867 2.190906 3.238469 1.105922 3.262486 6.400173 5.793509 2.214465 4.461536 3.957220 7.296111 6.773876 3.183354 7.781046 5.156897 4.716686 5.639140 2.815831 3.102113 3.204887 0.000000 2.642984 2.652547 6.041758 5.530682 7.591392 5.747538 3.530511 2.153799 4.965970 3.647187 6.071328 7.117587 1.104084 3.497487 7.431636 6.819780 8.339916 2.204451 3.977251 4.960605 3.520603 6.780406 8.290482 8.073520 3.641386 5.191876 4.063595 6.250585 0.000000 3.409764 2.626823 7.216835 5.739693 8.479222 5.444337 4.367118 2.145381 5.609531 4.022637 6.926954 8.272583 1.107194 2.834176 8.176453 8.049747 9.598296 2.190877 3.400836 4.976139 2.840111 8.247545 9.747431 9.595764 4.842687 5.801801 4.568524 7.074855 1.786967 0.000000 3.426225 2.690637 7.014786 4.336383 7.627271 3.914425 4.190615 2.149628 4.778118 3.674567 6.270032 7.893254 2.833498 1.107145 7.169755 7.869986 9.332522 3.404950 2.193252 3.729517 2.845415 8.549318 9.896542 9.909455 5.134576 4.840020 4.566708 6.507578 3.823742 2.657787 0.000000 2.701056 2.783810 5.668154 2.798666 5.966469 3.162339 3.196103 2.183078 3.293483 3.028269 4.802880 6.401572 3.511296 1.105436 5.516224 6.486741 7.857033 3.985603 2.195818 2.683012 3.518701 7.378655 8.594254 8.684905 4.269424 3.240353 4.093673 5.185391 4.319939 3.835865 1.783005 0.000000 5.919244 6.784949 2.856817 3.856893 2.142892 5.665940 4.763544 6.978883 3.498037 5.399748 2.199919 2.807008 8.295783 7.279592 1.106705 4.256732 3.080297 8.910839 7.979126 4.918244 9.177708 5.321021 4.434967 5.475652 4.800413 3.802395 5.565401 2.429711 8.268082 9.056625 8.097286 6.479330 0.000000 5.104749 6.038382 3.322604 2.707556 2.090889 4.742938 4.212832 6.028469 2.690644 4.812878 2.223543 3.287405 7.445717 6.000129 1.100170 4.334813 4.204197 7.935489 6.605642 4.032544 7.942136 5.673627 5.569988 6.254391 4.638482 2.709067 5.301136 2.825373 7.646750 8.164619 6.816502 5.092142 1.811092 0.000000 3.865169 6.036783 2.681651 4.703253 2.664761 6.876552 3.816235 5.332247 3.338294 5.332531 3.416804 2.158877 6.090057 5.804568 3.692106 1.104879 3.500301 6.008277 5.720584 5.690158 6.462161 2.202621 3.979412 3.523265 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6.539448 3.554136 8.682363 9.868312 9.495468 8.003268 2.480922 3.979252 4.316351 3.835403 1.786947 0.000000 2.734313 4.171432 6.205713 5.843856 7.137561 6.713740 4.165300 2.822576 5.107954 4.893760 6.353152 6.806492 2.175229 3.392703 7.385328 6.073329 8.185172 1.107348 2.822046 5.808335 2.181583 6.195836 8.261849 7.695860 4.436693 4.785485 5.677178 6.928767 2.500821 3.094921 4.076842 4.206930 8.389189 7.491843 5.096236 6.785762 8.796889 8.767162 0.000000 4.031092 4.615110 7.738353 7.041774 8.823617 7.412236 5.389631 3.492290 6.516137 5.717894 7.808831 8.480647 2.180869 3.992901 8.939489 7.807664 9.828589 1.106222 3.513554 6.702972 2.195151 7.821715 9.823902 9.279614 5.667952 6.340064 6.382616 8.237686 2.549271 2.507225 4.231688 5.033712 9.917974 9.005817 6.855944 8.551743 10.498875 10.356455 1.781866 0.000000 4.054952 4.677760 7.430376 5.138995 7.440829 5.610870 5.157391 3.497146 5.321097 5.323130 6.840796 7.867358 3.989650 2.181743 7.389395 7.502124 9.402104 3.513892 1.106243 5.211003 2.196773 8.338124 10.068727 9.807991 6.078180 4.838518 6.384804 7.434801 5.026147 4.227913 2.510257 2.530071 8.450856 6.927710 6.419868 7.963063 9.846776 9.771219 3.835029 4.363574 0.000000 2.754735 4.212654 5.973445 4.485361 6.110034 5.556002 3.982832 2.825113 4.186419 4.615758 5.637121 6.345087 3.388214 2.176078 6.262778 5.835613 7.876182 2.820006 1.107613 4.792993 2.181038 6.590878 8.438436 8.082827 4.753623 3.569163 5.678155 6.355248 4.195713 4.072441 3.096554 2.496148 7.353022 6.007121 4.739941 6.337474 8.328109 8.350726 2.640967 3.833082 1.782359 0.000000 4.382872 4.502649 8.328841 6.490730 8.958616 6.525074 5.686845 3.373773 6.465621 5.671184 7.969573 9.024382 2.832611 2.836429 8.886934 8.548273 10.505826 2.183378 2.183811 6.123082 1.109898 8.990063 10.852879 10.489133 6.382672 6.225965 6.534196 8.403202 3.853135 2.668922 2.674979 3.849357 9.912717 8.647075 7.486339 9.190626 11.107133 10.912925 3.095618 2.509625 2.511330 3.095189 0.000000 4.418445 5.386509 8.067116 6.774898 8.467166 7.378257 5.861360 3.977080 6.468030 6.294152 7.911204 8.501559 3.513819 3.516328 8.686529 7.768036 9.989529 2.189602 2.188973 6.757749 1.106681 8.195247 10.311522 9.738154 6.458813 5.963974 7.237729 8.545378 4.365683 3.849846 3.854109 4.359062 9.765433 8.494058 6.685010 8.269349 10.463633 10.550614 2.505657 2.539353 2.538509 2.503880 1.780962 0.000000 4.559609 6.401689 2.757500 5.956400 4.174168 7.789337 4.282547 5.993086 4.461340 5.715946 4.135077 2.835811 6.398825 6.984842 4.896555 2.175950 3.398086 6.548251 7.120345 6.562499 7.494028 1.107520 2.826369 2.181080 3.497534 4.365858 5.940666 4.742434 5.902237 7.452297 7.979071 6.948816 5.407941 5.757553 2.495141 3.095631 4.074493 4.215549 5.630731 7.158071 8.038125 6.308632 8.453959 7.817301 0.000000 5.527620 7.663277 4.055676 7.010572 4.617143 9.031490 5.564354 6.976465 5.536808 7.089338 5.332354 3.495160 7.295570 7.754022 5.729610 2.181045 3.986725 7.078072 7.548290 7.801011 7.874853 1.106244 3.514276 2.195042 4.981870 5.106746 7.479324 6.134400 6.928174 8.396163 8.812011 7.733978 6.299681 6.476896 2.549686 2.503187 4.214632 5.029465 6.028467 7.634469 8.369086 6.592318 8.927922 7.955471 1.780587 0.000000 7.712785 9.133066 4.021418 7.677481 4.673765 9.521578 6.862240 9.115217 6.462568 8.006731 5.235144 3.500951 9.824044 9.997177 5.262604 3.996938 2.184027 10.200404 10.367846 8.457348 11.027136 3.515273 1.106458 2.196123 6.098333 6.580998 7.927145 5.494499 9.320160 10.798298 10.960760 9.645104 4.993200 6.324523 5.031080 4.248597 2.511738 2.538022 9.349163 10.893441 11.159922 9.537611 11.954427 11.413776 3.837086 4.363343 0.000000 6.182922 7.472046 2.711983 6.421553 4.195601 8.123129 5.292848 7.527562 5.147757 6.398905 4.043660 2.824230 8.191698 8.530110 4.550496 3.385885 2.175785 8.689236 9.008854 7.025938 9.599603 2.820707 1.107352 2.182014 4.434244 5.418486 6.274566 4.225947 7.638637 9.132183 9.446982 8.260362 4.488387 5.636915 4.188458 4.079699 3.094724 2.501717 7.911504 9.369355 9.871892 8.273132 10.471030 10.079143 2.644768 3.834715 1.782746 0.000000 7.285031 9.203954 4.378807 7.857054 4.504136 9.965855 6.879771 8.779112 6.483419 8.304886 5.691029 3.373820 9.342314 9.521797 5.649754 2.840946 2.826839 9.334367 9.514195 8.794677 10.068534 2.184155 2.183153 1.109995 6.236427 6.201583 8.522359 6.357924 8.947110 10.415230 10.581916 9.275387 5.807827 6.548531 3.861871 2.688299 2.654171 3.842648 8.336619 9.977211 10.262828 8.544046 11.102954 10.227081 3.095213 2.508211 2.511205 3.095593 0.000000 7.051471 8.789991 4.407904 8.064089 5.382816 9.947261 6.634578 8.480634 6.619577 7.987271 5.874356 3.980003 8.845789 9.469620 6.263065 3.516669 3.512381 8.956394 9.571373 8.755115 9.927283 2.189102 2.190029 1.106686 5.779100 6.538933 8.047514 6.352222 8.263189 9.886923 10.468752 9.372290 6.422025 7.254095 4.364513 3.861400 3.840674 4.361523 7.997358 9.475149 10.452987 8.703654 10.909142 10.164555 2.501131 2.538129 2.537694 2.508499 1.780763 0.000000 C18H26O6 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 0 312.1889999999998 AuxInfo=1/0/N:24,21,22,23,18,19,16,17,13,14,15,11,9,7,10,20,12,8,6,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:16.3,19.1/rA:50OOOOOO1CCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s4s7;s2s7;s3s9;s3s5;s8;s8;s5s11;s12;s12;s13;s14;s4s6s10;s18s19;s16;s17;s22s23;s7;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3873968 0.1409610 0.1185622 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= 19306 NPrTT= 97602 LenC2= 16578 LenP2D= 51427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.74D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 284 284 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1150.91968288157 -1151.07336501789 -0.153682136317 -1151.17630776793 -0.102942750039 -1150.23238561169 0.943922156234 -1151.31236168345 -1.079976071758 -1151.37997506095 -0.067613377500 -1151.39799574281 -0.018020681859 -1151.39900723477 -0.001011491955 -1151.39910951835 -0.000102283586 -1151.39912129684 -0.000011778493 -1151.39941985154 -0.000298554692 -1151.39942547577 -0.000005624236 -1151.39942215785 0.000003317919 -1151.39942626911 -0.000004111255 -1151.39942644343 -0.000000174319 -1151.39942644654 -0.000000003115 -1151.39942644661 -0.000000000072 -1151.39942644659 0.000000000020 -1151.39942645 18 1.145904688600e+03 -7.246048675286e+03 2.670471056031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.99D+02 3.92D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 5.96D+01 2.05D+00. 150 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.95D-01 4.94D-02. 150 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.43D-04 8.31D-04. 90 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.33D-08 8.70D-06. 5 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.73D-12 9.27D-08. 1 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.06D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 696 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.871 -3.985 206.750 -1.679 -0.187 166.259 334.574 -25.927 335.488 14.153 -6.032 296.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10122.100S 2017-10-17T20:13:45.000+02:00 -18.81950 -18.79030 -18.78288 -18.78229 -18.78103 -18.77531 -10.03844 -10.00941 -10.00786 -9.98785 -9.97886 -9.97876 -9.97866 -9.96202 -9.90100 -9.89968 -9.89769 -9.89758 -9.89649 -9.89589 -9.89496 -9.89381 -9.89378 -9.89238 -1.02285 -0.99481 -0.99394 -0.95534 -0.91380 -0.90846 -0.77126 -0.76465 -0.73080 -0.71519 -0.68084 -0.67748 -0.67315 -0.65396 -0.63745 -0.58650 -0.57191 -0.56016 -0.55931 -0.55011 -0.54043 -0.51995 -0.50071 -0.49568 -0.48751 -0.46823 -0.45797 -0.45495 -0.43490 -0.43212 -0.42699 -0.41406 -0.40899 -0.40549 -0.40067 -0.39761 -0.39514 -0.38527 -0.37597 -0.36902 -0.36713 -0.36215 -0.35329 -0.35158 -0.34493 -0.34071 -0.33904 -0.33777 -0.32895 -0.31892 -0.31003 -0.30835 -0.30496 -0.29697 -0.29437 -0.28182 -0.28105 -0.28009 -0.27845 -0.27575 -0.27471 -0.27219 -0.25525 -0.23474 -0.22559 -0.22093 -0.21482 -0.07165 0.01089 0.02634 0.04046 0.04712 0.05597 0.07562 0.08280 0.08702 0.08858 0.09856 0.10216 0.10559 0.10713 0.11082 0.11231 0.11400 0.11607 0.11913 0.12392 0.12852 0.13284 0.13365 0.13806 0.14591 0.14851 0.15317 0.15576 0.16241 0.16613 0.16796 0.17264 0.17486 0.17695 0.18609 0.18884 0.19015 0.19512 0.19921 0.20084 0.20464 0.20541 0.21069 0.21219 0.21314 0.21928 0.22268 0.22622 0.22837 0.23356 0.23845 0.24204 0.24689 0.25674 0.27185 0.28346 0.28605 0.28959 0.29545 0.29897 0.30506 0.30775 0.30908 0.31309 0.31500 0.31896 0.32820 0.33081 0.33935 0.34184 0.34476 0.34833 0.35073 0.36346 0.36605 0.37831 0.38669 0.38928 0.39964 0.40732 0.41196 0.42000 0.42132 0.42572 0.43367 0.44090 0.44302 0.45083 0.45774 0.46525 0.46683 0.47085 0.48178 0.49162 0.50049 0.50567 0.51011 0.52309 0.53600 0.54991 0.55409 0.56915 0.59076 0.61814 0.64784 0.66522 0.68081 0.70382 0.71639 0.72301 0.72679 0.73632 0.74672 0.77416 0.78069 0.79491 0.81404 0.83598 0.84947 0.85446 0.87055 0.87682 0.89402 0.91132 0.93064 0.93299 0.94140 0.94616 0.95837 0.96384 0.97378 0.98119 0.98846 0.99020 1.00386 1.02039 1.02671 1.03464 1.05260 1.06559 1.08721 1.10032 1.10717 1.11233 1.11553 1.11751 1.12491 1.13486 1.14760 1.16077 1.16613 1.17086 1.17370 1.17940 1.18809 1.19467 1.20901 1.21594 1.22533 1.24156 1.25654 1.29191 1.30723 1.32733 1.35594 1.38335 1.40864 1.42967 1.45928 1.46796 1.48141 1.68230 1.71645 1.76919 1.80478 1.84420 1.85366 22.36815 22.41546 22.44825 22.46427 22.52632 22.55935 22.57899 22.58716 22.59991 22.60516 22.62180 22.62871 22.65325 22.66011 22.66614 22.67163 22.68818 22.69243 41.50090 41.52982 41.56169 41.56894 41.58234 41.58750 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 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299692 -0.253739 -0.314767 -0.223954 -0.263621 -0.173657 -0.126382 0.326385 -0.094998 -0.240949 -0.101712 0.365132 -0.471770 -0.429698 -0.385950 -0.460774 -0.442536 -0.387515 -0.388478 0.161157 -0.391120 -0.388554 -0.386872 -0.391011 0.274877 0.279114 0.281219 0.238706 0.225110 0.215309 0.222313 0.228513 0.209267 0.260274 0.218636 0.217625 0.215375 0.207775 0.219391 0.201394 0.203162 0.215794 0.192884 0.204935 0.216528 0.202205 0.199923 0.217516 0.190979 0.206252 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 O O O O O O C C C C C C C C C C C C C C C C C C -0.299692 -0.253739 -0.314767 -0.223954 -0.263621 -0.173657 0.148495 0.326385 0.184117 0.040270 0.136993 0.365132 -0.031351 0.021128 0.083592 -0.024513 -0.019386 0.033270 0.030478 0.161157 0.006699 0.030178 0.030567 0.006220 0.00000 1.12137908e+00 -1.15207061e+00 -3.41578707e-01 2.27870938e+02 -3.98509766e+00 2.06750268e+02 -1.67927036e+00 -1.86658558e-01 1.66258894e+02 -14.2390 -9.8328 -0.0006 -0.0003 0.0004 3.0295 12.6468 27.9085 30.1097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3098 27.5509 29.9926 56.5381 64.8616 70.0642 94.3051 109.3238 140.1576 153.1404 183.7810 195.6716 227.6316 241.0450 269.7229 276.5529 316.9386 317.7534 338.4105 353.4744 376.1741 397.6701 417.0864 422.6151 432.9074 442.3085 454.6289 463.2148 472.2954 505.4165 510.3618 575.1805 610.5877 631.0701 650.7040 674.4652 705.9736 714.0961 740.4434 762.8762 772.6928 774.1027 791.2880 792.8778 836.2466 838.1128 841.5693 869.6358 877.0953 887.9271 904.2261 911.9406 912.5117 921.0907 925.3688 927.2398 932.7832 938.3615 950.5506 976.2096 990.7349 1010.1702 1018.0873 1042.9119 1043.9696 1048.4809 1059.4063 1069.7467 1073.5487 1074.2652 1086.8274 1094.4392 1095.5355 1115.8994 1140.2623 1140.8347 1147.2580 1150.2980 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