Gaussian 09 GINC-KIMIK2064 CBGUSER 000288973 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,4,5,7,8,11,12,9,10,3,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50OOCCCCCCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2;s4s6;s5s6;s3;s3;s9;s10s11;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4051.inp" -scrdir="/scratch/" chk=000288973.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 000288973 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 6 19 6 20 4 5 9 10 7 25 26 8 27 28 7 8 29 30 31 32 11 13 12 14 12 15 16 17 33 18 34 21 35 22 36 21 37 22 38 23 39 40 24 41 42 43 44 45 46 47 48 49 50 1.4336 1.4536 1.4336 1.4537 1.5453 1.5453 1.5334 1.5334 1.5287 1.1073 1.11 1.5287 1.1073 1.11 1.5361 1.5361 1.1093 1.1071 1.1093 1.1071 1.4272 1.3839 1.4272 1.3839 1.4698 1.3871 1.3871 1.4082 1.0878 1.4082 1.0878 1.4068 1.0868 1.4068 1.0868 1.3941 1.0887 1.3941 1.0887 1.5185 1.1048 1.1033 1.5185 1.1048 1.1033 1.0886 1.0886 1.0947 1.0992 1.0968 1.0947 1.0992 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 5 5 9 3 3 3 7 7 25 3 3 3 8 8 27 1 1 1 2 2 7 4 4 4 6 6 29 5 5 5 6 6 31 3 3 11 3 3 12 9 9 12 10 10 11 9 9 17 10 10 18 11 11 21 12 12 22 13 13 21 14 14 22 1 1 1 23 23 39 2 2 2 24 24 41 15 15 17 16 16 18 19 19 19 45 45 46 20 20 20 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 20 5 9 10 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 2 7 8 7 8 8 6 29 30 29 30 30 6 31 32 31 32 32 11 13 13 12 14 14 12 15 15 11 16 16 17 33 33 18 34 34 21 35 35 22 36 36 21 37 37 22 38 38 23 39 40 39 40 40 24 41 42 41 42 42 17 43 43 18 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.0348 117.0369 112.5853 110.8831 110.2001 110.2017 110.8841 101.5611 112.6586 109.8267 109.649 109.9845 108.9638 105.5051 112.6607 109.8267 109.6493 109.9832 108.9634 105.5042 108.1928 103.5947 113.2161 113.2176 103.5992 115.1004 110.8901 109.8411 110.6588 109.525 109.0667 106.764 110.8908 109.8404 110.6585 109.5246 109.0665 106.7646 110.7088 128.9073 120.3835 110.7088 128.9071 120.3836 108.5105 120.8014 130.6881 108.5106 120.8013 130.6881 118.6731 121.08 120.2469 118.6729 121.0803 120.2468 118.4517 121.0655 120.4828 118.4517 121.0654 120.4829 120.8993 119.2287 119.8719 120.8994 119.2288 119.8718 104.741 109.4074 106.9216 112.7249 112.4209 110.2837 104.7428 109.4087 106.9143 112.7243 112.4214 110.2874 120.791 119.3007 119.9083 120.791 119.3008 119.9082 111.517 110.7008 111.4353 108.1312 108.2835 106.5793 111.5168 110.702 111.4351 108.1311 108.2824 106.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 6 6 6 20 20 20 6 6 6 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 9 9 15 15 9 9 12 12 10 10 11 11 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 6 6 6 19 19 19 6 6 6 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 7 8 23 39 40 1 7 8 24 41 42 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 11 13 11 13 11 13 12 14 12 14 12 14 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 12 15 12 15 17 33 17 33 11 16 11 16 18 34 18 34 10 16 10 16 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 17 43 17 43 18 44 18 44 15 43 15 43 16 44 16 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 56.9748 177.3994 -57.2474 -154.7945 -33.7159 85.7147 56.967 -57.2504 177.3923 -154.7431 -33.6635 85.768 -29.5295 -152.4997 92.0027 94.4574 -28.5127 -144.0103 -153.8926 83.1373 -32.3603 -29.5057 -152.4757 92.0277 -153.8686 83.1613 -32.3353 94.4799 -28.4902 -143.9868 117.0325 -62.7183 -117.63 62.6192 -0.0502 -179.801 -117.6271 62.6223 117.0359 -62.7148 -0.0492 -179.7998 59.9188 -178.8813 -61.2516 -177.1993 -55.9994 61.6303 -62.0017 59.1982 176.8279 59.914 -178.8864 -61.2566 -177.2035 -56.0039 61.626 -62.008 59.1916 176.8215 95.2859 -26.1001 -142.6101 -147.7613 90.8528 -25.6573 -28.8486 -150.2346 93.2554 -147.7686 90.846 -25.6645 95.2765 -26.1089 -142.6194 -28.8633 -150.2487 93.2408 0.1287 -179.8268 179.9039 -0.0516 179.7571 -0.276 0.0274 179.9942 0.128 -179.8271 179.903 -0.0521 179.7574 -0.2755 0.0278 179.9949 -0.1585 179.7906 179.7911 -0.2598 0.0375 -179.9613 -179.9069 0.0943 0.0376 -179.961 -179.9063 0.0951 0.0091 179.9761 -179.9581 0.009 0.009 179.9762 -179.9583 0.0089 -0.0009 -179.9893 179.9979 0.0096 -0.0007 -179.9892 179.998 0.0095 -0.0228 179.9655 -179.9896 -0.0014 -0.0231 179.9654 -179.9901 -0.0016 -171.032 -50.5961 67.8325 70.1057 -169.4583 -51.0298 -55.3015 65.1345 -176.437 -171.0516 -50.6151 67.8146 70.0838 -169.4797 -51.05 -55.3284 65.1081 -176.4622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16885 LenP2D= 52765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.60D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00272 0.00439 0.00521 0.00657 0.00679 0.00686 0.00982 0.01191 0.01247 0.01393 0.01447 0.01578 0.01702 0.01832 0.01947 0.02043 0.02044 0.02082 0.02084 0.02087 0.02088 0.02136 0.02136 0.02166 0.02169 0.02188 0.02191 0.02423 0.03585 0.04206 0.04339 0.04840 0.04888 0.04925 0.04989 0.05431 0.05478 0.05504 0.05627 0.05686 0.05700 0.05710 0.05786 0.05857 0.05955 0.06683 0.07898 0.08030 0.08080 0.08277 0.08520 0.08532 0.09175 0.09213 0.10690 0.11042 0.11142 0.11849 0.12079 0.13511 0.13525 0.15290 0.15653 0.15923 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16044 0.16163 0.17918 0.19299 0.21338 0.21915 0.21953 0.22000 0.22005 0.22599 0.22663 0.24105 0.24491 0.24975 0.24998 0.25000 0.25981 0.26432 0.27924 0.28253 0.28411 0.28652 0.29137 0.30066 0.30507 0.30604 0.32596 0.32600 0.32669 0.32747 0.32888 0.32890 0.32910 0.32953 0.33152 0.33208 0.33321 0.33328 0.33769 0.33793 0.34039 0.34108 0.34279 0.34285 0.34404 0.34967 0.34972 0.34977 0.35014 0.35071 0.35095 0.35188 0.35221 0.36379 0.37772 0.38591 0.39019 0.40477 0.41099 0.41601 0.41609 0.43550 0.44510 0.45402 0.45652 0.46814 0.46824 0.47867 0.48231 RFO step: Lambda=-2.59215628D-07. 1 2 0.00089322 0.00000045 0.00000064 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.78664 2.79543 2.78662 2.79543 2.97671 2.97667 2.90834 2.90831 2.91462 2.08771 2.09005 2.91471 2.08771 2.09005 2.92441 2.92443 2.08710 2.08888 2.08710 2.08889 2.69670 2.65891 2.69671 2.65892 2.78675 2.66827 2.66826 2.67963 2.07092 2.67963 2.07090 2.67273 2.07108 2.67272 2.07108 2.67754 2.07097 2.67756 2.07097 2.88940 2.09354 2.09753 2.88939 2.09354 2.09753 2.07092 2.07092 2.08953 2.08627 2.08628 2.08953 2.08626 2.08629 2.01413 2.01408 1.90379 1.97018 1.92594 1.92598 1.97045 1.76570 1.96395 1.90923 1.90418 1.93026 1.88990 1.86333 1.96406 1.90925 1.90416 1.93021 1.88987 1.86331 1.92216 1.82611 1.96720 1.96725 1.82620 1.95836 1.93895 1.92386 1.92193 1.89659 1.90023 1.88107 1.93904 1.92383 1.92193 1.89659 1.90018 1.88105 1.93673 2.25302 2.09334 1.93672 2.25302 2.09335 1.89280 2.11002 2.28034 1.89282 2.11003 2.28032 2.08226 2.11487 2.08603 2.08224 2.11482 2.08609 2.07450 2.10980 2.09888 2.07448 2.10981 2.09889 2.10442 2.09030 2.08844 2.10443 2.09031 2.08843 1.86599 1.90741 1.91831 1.94978 1.93139 1.89090 1.86600 1.90743 1.91828 1.94980 1.93139 1.89088 2.10173 2.09308 2.08835 2.10175 2.09308 2.08833 1.92755 1.93035 1.93142 1.89265 1.89402 1.88665 1.92755 1.93033 1.93142 1.89267 1.89403 1.88666 1.06661 -3.09806 -0.96550 -2.91935 -0.80626 1.26670 1.06673 -0.96531 -3.09795 -2.91945 -0.80631 1.26662 -0.54010 -2.69291 1.55783 1.60756 -0.54525 -2.57770 -2.71423 1.41613 -0.61631 -0.53948 -2.69231 1.55845 -2.71330 1.41705 -0.61537 1.60831 -0.54452 -2.57694 2.05618 -1.10053 -2.09174 1.03474 -0.00168 3.12479 -2.09092 1.03554 2.05684 -1.09989 -0.00120 3.12526 1.12743 -3.05240 -0.97922 -3.01471 -0.91136 1.16182 -0.97871 1.12464 -3.08536 1.12701 -3.05278 -0.97964 -3.01508 -0.91168 1.16146 -0.97915 1.12425 -3.08580 1.60510 -0.51430 -2.55869 -2.58958 1.57420 -0.47019 -0.53323 -2.65263 1.58617 -2.58927 1.57450 -0.46984 1.60539 -0.51403 -2.55837 -0.53306 -2.65248 1.58637 0.00387 3.13972 -3.12419 0.01166 -3.14108 -0.00866 -0.01578 3.11665 0.00354 3.13960 -3.12450 0.01156 -3.14102 -0.00850 -0.01574 3.11678 -0.00457 -3.13990 -3.13966 0.00819 -0.00031 -3.13834 3.13410 -0.00393 -0.00023 -3.13835 3.13444 -0.00369 0.00889 -3.13824 -3.12368 0.01237 0.00894 -3.13818 -3.12373 0.01233 -0.00669 3.14149 3.13138 -0.00363 -0.00668 3.14144 3.13147 -0.00360 0.00245 3.13748 -3.13361 0.00142 0.00238 3.13746 -3.13369 0.00139 -3.11816 -1.02290 1.06737 1.07906 -3.10888 -1.01861 -1.02943 1.06583 -3.12709 -3.11802 -1.02276 1.06749 1.07915 -3.10878 -1.01852 -1.02932 1.06594 -3.12698 -0.00009 -0.00014 -0.00009 -0.00014 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00011 -0.00011 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00005 -0.00003 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00010 -0.00010 -0.00001 0.00005 -0.00001 0.00005 0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00013 -0.00005 -0.00003 -0.00003 -0.00006 0.00003 0.00007 -0.00004 0.00001 -0.00002 0.00007 -0.00009 0.00006 -0.00004 0.00001 -0.00002 0.00007 -0.00009 0.00039 -0.00006 -0.00020 -0.00020 -0.00007 0.00014 0.00007 0.00001 0.00012 -0.00007 -0.00006 -0.00008 0.00007 0.00001 0.00012 -0.00007 -0.00005 -0.00008 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 -0.00002 -0.00012 0.00015 -0.00002 0.00008 -0.00008 -0.00002 -0.00012 0.00016 -0.00002 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00008 -0.00001 -0.00002 -0.00005 0.00048 0.00041 0.00043 0.00053 0.00065 0.00067 0.00053 0.00048 0.00046 0.00056 0.00069 0.00070 0.00016 0.00017 0.00030 0.00018 0.00019 0.00032 0.00017 0.00018 0.00031 0.00012 0.00014 0.00026 0.00012 0.00013 0.00026 0.00013 0.00014 0.00027 0.00000 0.00002 0.00010 0.00012 0.00004 0.00006 0.00012 0.00013 0.00002 0.00004 0.00006 0.00008 -0.00034 -0.00038 -0.00040 -0.00036 -0.00040 -0.00042 -0.00044 -0.00048 -0.00050 -0.00032 -0.00036 -0.00038 -0.00035 -0.00039 -0.00040 -0.00043 -0.00047 -0.00048 -0.00007 -0.00008 0.00008 0.00025 0.00025 0.00041 0.00013 0.00013 0.00029 0.00026 0.00025 0.00041 -0.00007 -0.00007 0.00009 0.00014 0.00013 0.00029 -0.00012 -0.00004 -0.00014 -0.00006 0.00006 0.00005 0.00008 0.00007 -0.00013 -0.00005 -0.00015 -0.00006 0.00007 0.00005 0.00009 0.00007 0.00016 0.00006 0.00006 -0.00004 0.00001 -0.00004 0.00011 0.00006 0.00001 -0.00004 0.00012 0.00007 -0.00005 -0.00003 -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00007 0.00004 0.00002 -0.00001 0.00007 0.00005 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00036 0.00034 0.00033 0.00035 0.00033 0.00032 0.00015 0.00013 0.00012 0.00035 0.00033 0.00032 0.00034 0.00032 0.00031 0.00014 0.00012 0.00012 -0.00021 -0.00029 -0.00021 -0.00028 -0.00005 -0.00006 0.00013 0.00012 0.00010 0.00000 -0.00005 0.00010 0.00000 -0.00005 0.00011 0.00011 0.00004 -0.00010 0.00004 -0.00010 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00003 0.00007 -0.00003 0.00007 -0.00003 0.00004 0.00000 0.00004 0.00000 -0.00010 0.00000 -0.00010 0.00000 0.00001 0.00009 0.00005 0.00001 0.00009 0.00005 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00018 -0.00019 -0.00002 -0.00005 0.00011 0.00014 -0.00006 -0.00014 0.00005 0.00011 0.00009 -0.00017 -0.00013 0.00006 0.00004 0.00010 0.00010 -0.00018 -0.00012 0.00006 -0.00011 0.00008 0.00005 0.00003 0.00008 -0.00013 0.00007 -0.00004 -0.00001 -0.00003 -0.00010 0.00012 0.00007 -0.00004 -0.00002 -0.00003 -0.00010 0.00012 0.00007 -0.00013 0.00006 0.00008 -0.00014 0.00006 0.00000 -0.00008 0.00009 -0.00001 -0.00009 0.00009 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00012 -0.00016 0.00004 0.00012 -0.00016 -0.00006 -0.00005 0.00012 -0.00006 -0.00005 0.00012 -0.00007 0.00003 0.00022 -0.00017 0.00025 -0.00024 -0.00008 0.00002 0.00022 -0.00017 0.00025 -0.00023 0.00003 -0.00014 0.00011 0.00003 -0.00014 0.00010 -0.00004 0.00003 -0.00013 0.00006 0.00006 0.00002 -0.00004 0.00003 -0.00012 0.00006 0.00006 0.00002 0.00067 0.00069 0.00061 -0.00061 -0.00084 -0.00098 0.00061 0.00057 0.00066 -0.00065 -0.00088 -0.00102 0.00007 0.00018 0.00000 0.00020 0.00031 0.00013 0.00008 0.00018 0.00000 -0.00002 0.00011 -0.00008 -0.00004 0.00009 -0.00010 0.00008 0.00021 0.00002 -0.00006 -0.00009 -0.00001 -0.00004 -0.00009 -0.00012 0.00007 0.00002 0.00004 0.00000 -0.00001 -0.00006 -0.00002 -0.00004 0.00008 0.00003 0.00001 0.00012 -0.00007 -0.00009 0.00002 0.00001 -0.00002 0.00010 0.00004 0.00001 0.00013 -0.00006 -0.00009 0.00003 0.00006 0.00008 0.00002 -0.00002 0.00001 -0.00006 0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00006 0.00010 0.00002 0.00005 0.00009 0.00001 0.00016 0.00016 0.00019 0.00019 -0.00016 -0.00020 -0.00019 -0.00023 0.00010 0.00013 0.00015 0.00017 -0.00013 -0.00017 -0.00018 -0.00022 -0.00016 -0.00019 -0.00016 -0.00019 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00003 -0.00004 0.00007 0.00004 0.00011 0.00008 0.00007 0.00004 0.00011 0.00008 -0.00006 0.00000 -0.00006 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00005 0.00000 0.00008 0.00003 0.00005 0.00000 0.00008 0.00003 -0.00005 0.00001 -0.00002 0.00005 0.00012 0.00008 0.00030 0.00037 0.00034 -0.00003 0.00003 0.00000 0.00009 0.00015 0.00011 0.00032 0.00038 0.00035 -0.00026 -0.00032 -0.00027 -0.00031 -0.00011 -0.00011 0.00015 0.00013 0.00012 0.00001 -0.00001 0.00011 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00005 0.00003 -0.00005 0.00002 -0.00005 0.00002 -0.00006 0.00000 -0.00004 -0.00004 0.00009 -0.00002 0.00009 -0.00002 0.00008 0.00000 0.00008 0.00000 -0.00010 0.00000 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00001 0.00006 0.00005 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00019 -0.00020 0.00011 -0.00010 0.00008 0.00011 -0.00012 -0.00011 0.00012 0.00006 0.00010 -0.00019 -0.00007 -0.00004 0.00011 0.00006 0.00012 -0.00020 -0.00005 -0.00003 0.00028 0.00001 -0.00015 -0.00017 0.00001 0.00002 0.00014 -0.00004 0.00011 -0.00010 -0.00016 0.00004 0.00013 -0.00004 0.00010 -0.00010 -0.00015 0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00011 0.00006 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00010 -0.00013 0.00003 0.00010 -0.00013 -0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00011 -0.00016 0.00001 0.00009 -0.00002 0.00023 -0.00016 -0.00016 0.00000 0.00009 -0.00001 0.00023 -0.00015 0.00003 -0.00013 0.00010 0.00003 -0.00013 0.00010 -0.00004 0.00004 -0.00005 0.00004 0.00004 -0.00003 -0.00004 0.00003 -0.00004 0.00004 0.00004 -0.00003 0.00115 0.00110 0.00105 -0.00008 -0.00019 -0.00032 0.00115 0.00106 0.00112 -0.00009 -0.00020 -0.00033 0.00023 0.00034 0.00029 0.00039 0.00050 0.00045 0.00025 0.00036 0.00031 0.00010 0.00025 0.00019 0.00008 0.00022 0.00016 0.00021 0.00035 0.00029 -0.00006 -0.00007 0.00009 0.00009 -0.00005 -0.00006 0.00018 0.00016 0.00006 0.00004 0.00005 0.00002 -0.00036 -0.00042 -0.00032 -0.00033 -0.00039 -0.00029 -0.00052 -0.00058 -0.00048 -0.00031 -0.00038 -0.00028 -0.00031 -0.00038 -0.00028 -0.00049 -0.00056 -0.00046 -0.00002 0.00001 0.00010 0.00024 0.00026 0.00036 0.00014 0.00017 0.00026 0.00026 0.00029 0.00037 -0.00001 0.00002 0.00011 0.00019 0.00022 0.00030 0.00004 0.00012 0.00005 0.00013 -0.00010 -0.00016 -0.00011 -0.00016 -0.00003 0.00009 -0.00001 0.00011 -0.00006 -0.00012 -0.00009 -0.00015 0.00000 -0.00013 -0.00010 -0.00023 -0.00005 -0.00010 0.00005 0.00000 -0.00005 -0.00011 0.00009 0.00003 0.00002 0.00001 0.00007 0.00006 0.00001 0.00000 0.00007 0.00006 -0.00004 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00005 0.00006 0.00002 0.00007 0.00003 0.00005 0.00003 0.00006 0.00004 0.00030 0.00035 0.00031 0.00040 0.00045 0.00040 0.00045 0.00050 0.00046 0.00032 0.00036 0.00032 0.00042 0.00047 0.00042 0.00046 0.00051 0.00047 2.78638 2.79511 2.78635 2.79512 2.97660 2.97656 2.90848 2.90844 2.91474 2.08771 2.09004 2.91482 2.08772 2.09003 2.92442 2.92444 2.08713 2.08883 2.08713 2.08884 2.69672 2.65886 2.69673 2.65887 2.78675 2.66822 2.66821 2.67973 2.07090 2.67973 2.07088 2.67281 2.07108 2.67281 2.07108 2.67744 2.07097 2.67745 2.07097 2.88938 2.09360 2.09758 2.88938 2.09360 2.09758 2.07093 2.07093 2.08949 2.08629 2.08630 2.08948 2.08629 2.08631 2.01393 2.01388 1.90390 1.97008 1.92602 1.92609 1.97034 1.76559 1.96407 1.90929 1.90428 1.93007 1.88983 1.86329 1.96417 1.90930 1.90428 1.93000 1.88982 1.86327 1.92244 1.82612 1.96705 1.96708 1.82621 1.95838 1.93909 1.92382 1.92203 1.89649 1.90007 1.88111 1.93918 1.92379 1.92203 1.89648 1.90003 1.88110 1.93678 2.25292 2.09339 1.93678 2.25291 2.09341 1.89280 2.10995 2.28041 1.89282 2.10995 2.28040 2.08226 2.11488 2.08601 2.08224 2.11482 2.08608 2.07453 2.10990 2.09875 2.07451 2.10991 2.09876 2.10438 2.09024 2.08855 2.10438 2.09025 2.08854 1.86584 1.90742 1.91840 1.94976 1.93162 1.89074 1.86584 1.90743 1.91838 1.94979 1.93162 1.89073 2.10176 2.09296 2.08845 2.10178 2.09296 2.08844 1.92751 1.93039 1.93138 1.89269 1.89407 1.88662 1.92751 1.93036 1.93138 1.89271 1.89407 1.88663 1.06776 -3.09696 -0.96446 -2.91943 -0.80644 1.26638 1.06788 -0.96425 -3.09683 -2.91954 -0.80651 1.26629 -0.53987 -2.69257 1.55812 1.60795 -0.54476 -2.57725 -2.71398 1.41649 -0.61600 -0.53938 -2.69206 1.55864 -2.71323 1.41727 -0.61521 1.60851 -0.54417 -2.57665 2.05611 -1.10060 -2.09165 1.03482 -0.00173 3.12473 -2.09074 1.03570 2.05690 -1.09985 -0.00115 3.12529 1.12707 -3.05281 -0.97954 -3.01504 -0.91174 1.16153 -0.97923 1.12407 -3.08584 1.12670 -3.05315 -0.97992 -3.01539 -0.91206 1.16118 -0.97965 1.12369 -3.08626 1.60508 -0.51429 -2.55859 -2.58935 1.57446 -0.46983 -0.53308 -2.65246 1.58643 -2.58901 1.57478 -0.46947 1.60538 -0.51401 -2.55826 -0.53287 -2.65227 1.58667 0.00390 3.13984 -3.12414 0.01179 -3.14118 -0.00881 -0.01589 3.11648 0.00351 3.13968 -3.12450 0.01167 -3.14109 -0.00862 -0.01583 3.11663 -0.00457 -3.14003 -3.13976 0.00796 -0.00036 -3.13845 3.13415 -0.00393 -0.00028 -3.13847 3.13453 -0.00365 0.00891 -3.13823 -3.12361 0.01243 0.00895 -3.13818 -3.12366 0.01239 -0.00672 3.14149 3.13138 -0.00359 -0.00670 3.14143 3.13151 -0.00354 0.00251 3.13750 -3.13354 0.00145 0.00242 3.13749 -3.13363 0.00143 -3.11785 -1.02255 1.06767 1.07945 -3.10843 -1.01820 -1.02897 1.06633 -3.12663 -3.11771 -1.02240 1.06781 1.07957 -3.10831 -1.01810 -1.02885 1.06645 -3.12652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000021 0.004128 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.411644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 24 24 24 6 19 6 20 4 5 9 10 7 25 26 8 27 28 7 8 29 30 31 32 11 13 12 14 12 15 16 17 33 18 34 21 35 22 36 21 37 22 38 23 39 40 24 41 42 43 44 45 46 47 48 49 50 1.4746 1.4793 1.4746 1.4793 1.5752 1.5752 1.539 1.539 1.5424 1.1048 1.106 1.5424 1.1048 1.106 1.5475 1.5475 1.1044 1.1054 1.1044 1.1054 1.427 1.407 1.427 1.407 1.4747 1.412 1.412 1.418 1.0959 1.418 1.0959 1.4143 1.096 1.4143 1.096 1.4169 1.0959 1.4169 1.0959 1.529 1.1079 1.11 1.529 1.1079 1.11 1.0959 1.0959 1.1057 1.104 1.104 1.1057 1.104 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 4 5 5 9 3 3 3 7 7 25 3 3 3 8 8 27 1 1 1 2 2 7 4 4 4 6 6 29 5 5 5 6 6 31 3 3 11 3 3 12 9 9 12 10 10 11 9 9 17 10 10 18 11 11 21 12 12 22 13 13 21 14 14 22 1 1 1 23 23 39 2 2 2 24 24 41 15 15 17 16 16 18 19 19 19 45 45 46 20 20 20 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 20 5 9 10 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 2 7 8 7 8 8 6 29 30 29 30 30 6 31 32 31 32 32 11 13 13 12 14 14 12 15 15 11 16 16 17 33 33 18 34 34 21 35 35 22 36 36 21 37 37 22 38 38 23 39 40 39 40 40 24 41 42 41 42 42 17 43 43 18 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.4009 115.3984 109.0793 112.8831 110.3482 110.3507 112.8987 101.167 112.5262 109.391 109.1017 110.5959 108.2833 106.7607 112.5324 109.3917 109.1004 110.5928 108.2814 106.7596 110.1319 104.6285 112.7121 112.7154 104.6335 112.2057 111.0936 110.2288 110.1182 108.6666 108.8752 107.7772 111.0989 110.2271 110.1185 108.6666 108.8724 107.776 110.9664 129.0888 119.9393 110.9661 129.0886 119.9399 108.4495 120.8954 130.6541 108.4504 120.8957 130.6529 119.3044 121.1731 119.5204 119.3035 121.1703 119.5242 118.8599 120.8826 120.2572 118.859 120.8829 120.2577 120.5746 119.7656 119.659 120.5747 119.7661 119.6584 106.9136 109.2864 109.911 111.7143 110.6606 108.3407 106.9141 109.2875 109.9096 111.7155 110.6604 108.3395 120.4205 119.9249 119.6535 120.4213 119.9249 119.6527 110.4404 110.6012 110.6624 108.4409 108.5196 108.0972 110.4406 110.5996 110.6624 108.442 108.5197 108.0975 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 6 6 6 20 20 20 6 6 6 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 9 9 15 15 9 9 12 12 10 10 11 11 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 6 6 19 19 19 6 6 6 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 7 8 23 39 40 1 7 8 24 41 42 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 11 13 11 13 11 13 12 14 12 14 12 14 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 12 15 12 15 17 33 17 33 11 16 11 16 18 34 18 34 10 16 10 16 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 17 43 17 43 18 44 18 44 15 43 15 43 16 44 16 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 61.1123 -177.5057 -55.3192 -167.2665 -46.1951 72.5765 61.1193 -55.3081 -177.4997 -167.272 -46.1982 72.5717 -30.9452 -154.2926 89.2568 92.1066 -31.2408 -147.6914 -155.5142 81.1385 -35.3121 -30.9099 -154.2582 89.2929 -155.4608 81.1909 -35.258 92.1493 -31.1989 -147.6479 117.8101 -63.056 -119.8478 59.2861 -0.0964 179.0375 -119.8008 59.3321 117.848 -63.0192 -0.0685 179.0643 64.597 -174.8894 -56.105 -172.7304 -52.2168 66.5676 -56.0762 64.4373 -176.7783 64.5729 -174.9112 -56.1292 -172.7514 -52.2355 66.5465 -56.1014 64.4145 -176.8035 91.9653 -29.4673 -146.6022 -148.3722 90.1952 -26.9397 -30.5517 -151.9843 90.8809 -148.3541 90.212 -26.9197 91.982 -29.4518 -146.5836 -30.5422 -151.976 90.8922 0.2216 179.8924 -179.0027 0.6682 -179.9708 -0.4961 -0.9041 178.5706 0.2029 179.8857 -179.0204 0.6624 -179.9674 -0.487 -0.9018 178.5785 -0.2617 -179.9029 -179.8894 0.4694 -0.0175 -179.8139 179.571 -0.2254 -0.0132 -179.8145 179.5902 -0.2111 0.5095 -179.8078 -178.974 0.7088 0.5122 -179.8046 -178.9768 0.7064 -0.3831 179.9941 179.4146 -0.2082 -0.3825 179.9914 179.4201 -0.206 0.1404 179.7642 -179.5427 0.0811 0.1362 179.7634 -179.5473 0.0798 -178.6572 -58.6081 61.1556 61.8254 -178.1255 -58.3618 -58.9817 61.0674 -179.169 -178.6496 -58.6001 61.1629 61.8306 -178.1198 -58.3568 -58.9756 61.074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,4,5,7,8,11,12,9,10,3,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50OOCCCCCCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2;s4s6;s5s6;s3;s3;s9;s10s11;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322441 0.000000 4.040976 4.040821 0.000000 3.193045 3.736505 1.545252 0.000000 3.736571 3.192981 1.545251 2.570936 0.000000 1.433623 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0.000000 4.216880 2.417063 6.401638 5.937678 5.504057 3.775202 4.456793 4.781691 6.996373 7.784933 8.402703 8.821964 6.602386 8.296249 9.325447 10.159275 7.737806 9.704718 4.432892 1.529000 9.022802 10.547304 5.209932 0.000000 4.078097 4.650729 2.203939 1.104768 3.483383 3.508023 2.190472 3.885823 2.650220 2.973406 3.456308 3.617949 3.249042 3.785033 4.513246 4.785597 4.344479 4.908099 5.456171 5.141744 4.872753 5.325023 6.298833 6.597779 0.000000 2.934888 4.169269 2.201085 1.106008 3.046386 2.734836 2.161576 2.870368 3.469417 2.612556 4.209581 3.807946 4.380537 2.797063 5.524256 4.822142 5.648922 4.062514 4.108074 4.930414 6.126295 4.916548 4.945722 6.375514 1.774397 0.000000 4.650628 4.078565 2.203932 3.483279 1.104769 3.508119 3.885874 2.190476 2.973911 2.650332 3.619039 3.457224 3.785250 3.248506 4.786847 4.514189 4.908653 4.344288 5.141807 5.456582 5.326039 4.873207 6.597763 6.299467 4.348022 3.822435 0.000000 4.169528 2.935487 2.201048 3.046687 1.106004 2.735158 2.870764 2.161591 2.612262 3.469374 3.807906 4.209628 2.796413 4.380436 4.822056 5.524334 4.061977 5.648862 4.930717 4.108672 4.916267 6.126314 6.375806 4.946382 3.822947 3.772234 1.774383 0.000000 2.387374 3.009634 3.547410 2.185554 3.878253 2.169960 1.104444 3.460387 4.329442 4.710431 5.534871 5.725919 4.466616 5.219385 6.610429 6.964026 5.737252 6.551205 3.851658 3.014700 6.685949 7.312830 4.529156 4.540324 2.485871 2.529031 4.961731 3.957100 0.000000 3.287697 2.555585 2.809060 2.184848 2.901737 2.173371 1.105388 3.064799 3.186391 4.294005 4.574152 5.105577 2.988349 5.173755 5.521704 6.483631 4.288987 6.534510 4.577278 2.872799 5.394466 7.091057 5.645922 4.188289 2.575788 3.083432 3.984068 2.567023 1.785263 0.000000 3.009739 2.387405 3.547495 3.878160 2.185577 2.169968 3.460358 1.104446 4.710325 4.330285 5.726509 5.535940 5.218561 4.467655 6.964554 6.611863 6.550568 5.738659 3.014996 3.851718 7.312820 6.687521 4.540628 4.529302 4.961686 3.956707 2.485953 2.528866 4.300047 3.800698 0.000000 2.555389 3.287654 2.809406 2.901733 2.184896 2.173343 3.064862 1.105391 4.294317 3.187612 5.106477 4.575497 5.173558 2.989855 6.484495 5.523364 6.534498 4.290727 2.872650 4.577200 7.091521 5.396277 4.188140 5.645893 3.984019 2.566667 2.575653 3.083461 3.800802 3.806815 1.785253 0.000000 5.370418 4.195046 2.955886 3.311422 3.201071 4.043629 3.153959 4.236561 2.185639 4.329301 3.455998 4.539215 1.095884 5.600419 3.949956 5.921843 2.177859 6.766792 6.539214 4.660560 3.449526 6.901323 7.762369 5.597532 3.360889 4.403683 3.925799 2.500170 3.918815 2.254118 4.847502 5.040291 0.000000 4.196637 5.371524 2.955824 3.201697 3.311052 4.044877 4.237660 3.154673 4.329269 2.185606 4.539206 3.455987 5.600377 1.095874 5.921847 3.949974 6.766771 2.177893 4.662241 6.540433 6.901328 3.449551 5.599377 7.763566 3.926086 2.501124 3.359585 4.403422 4.849008 5.040951 3.919449 2.255265 5.873685 0.000000 8.731332 8.442484 4.630856 5.670513 5.650892 7.669402 6.807488 7.071107 3.466564 4.271779 2.187109 2.940677 3.950264 5.390844 1.095970 3.144202 3.450544 5.497118 9.798241 9.306025 2.182578 4.550163 10.990476 10.389604 5.340039 6.264521 5.524504 5.787191 7.562750 6.566480 7.809617 7.229075 5.045835 6.391398 0.000000 8.442707 8.731787 4.630841 5.650341 5.671136 7.669707 7.070497 6.808596 4.271750 3.466571 2.940655 2.187108 5.390803 3.950289 3.144196 1.095969 5.497095 3.450558 9.307020 9.798044 4.550159 2.182580 10.390333 10.990614 5.523085 5.787182 5.341244 6.264628 7.808766 7.227953 7.564229 6.568136 6.391385 5.045853 2.620287 0.000000 7.841784 6.642541 4.829069 5.394697 5.310590 6.537530 5.545016 6.586650 3.430949 5.788356 3.909230 5.362834 2.180532 7.189750 3.445981 6.493680 1.095909 8.066905 9.032808 6.988013 2.178385 7.768282 10.245412 7.752771 5.091531 6.465388 5.717930 4.648448 6.180251 4.666290 7.156231 7.316905 2.502077 7.742259 4.350431 6.547894 0.000000 6.644151 7.843084 4.829059 5.310855 5.394781 6.538814 6.587397 5.546232 5.788355 3.430949 5.362840 3.909229 7.189740 2.180539 6.493698 3.445988 8.066911 1.095909 6.990172 9.034021 7.768306 2.178386 7.755103 10.246789 5.717572 4.649126 5.091047 6.465300 7.157259 7.317185 6.181689 4.668008 7.742293 2.502144 6.547912 4.350436 9.139835 0.000000 2.120890 2.532778 5.548804 5.047682 4.632117 2.660571 4.092428 3.155917 6.811622 6.394010 7.967702 7.749705 7.160261 6.278455 9.243913 8.818362 8.555920 7.552820 1.107852 3.127239 9.496006 8.722392 2.195132 3.643220 6.014270 4.841670 5.230236 4.846076 4.256491 4.671965 2.845430 3.348129 6.532555 5.403264 10.144887 9.841103 9.022557 7.764964 0.000000 2.130411 3.523384 5.004819 4.591389 4.291357 2.868843 4.179803 2.778652 6.467372 5.445164 7.392736 6.862671 7.154630 4.993477 8.765098 7.736557 8.564074 6.131246 1.109965 4.445700 9.277470 7.411458 2.183455 5.264889 5.600454 4.058277 4.720107 4.898411 4.445227 5.019908 2.731104 2.344874 6.776433 3.993595 9.540678 8.809678 9.221077 6.187676 1.798120 0.000000 2.532826 2.120905 5.548679 4.631842 5.047908 2.660555 3.155769 4.092483 6.393130 6.811891 7.748881 7.967479 6.276998 7.161224 8.817129 9.243874 7.551016 8.556906 3.127270 1.107854 8.720735 9.496503 3.643191 2.195147 5.229940 4.845675 6.014560 4.842218 2.845078 3.348236 4.256640 4.671874 5.401732 6.534004 9.839945 10.144574 7.762833 9.023956 2.846199 4.137444 0.000000 3.523364 2.130392 5.004606 4.291194 4.591557 2.868736 2.778488 4.179740 5.444079 6.467343 6.861516 7.392141 4.991813 7.155189 7.734938 8.764587 6.129141 8.564542 4.445674 1.109964 7.409438 9.277438 5.264825 2.183449 4.720071 4.898171 5.600747 4.058793 2.730759 2.344951 4.445154 5.019792 3.991940 6.777455 8.808086 9.539867 6.185262 9.221886 4.137394 5.263677 1.798106 0.000000 9.223764 8.413756 5.447318 6.298268 6.245662 7.991369 6.988976 7.703695 3.923235 5.772897 3.429798 4.783887 3.450683 7.116112 2.178941 5.453943 2.178307 7.579750 10.396696 9.002659 1.095885 6.861650 11.623227 9.906043 5.874867 7.191722 6.343661 5.928982 7.680935 6.377337 8.359000 8.181612 4.346699 7.949185 2.513290 5.106746 2.501385 8.671176 10.553121 10.368236 9.688180 8.297955 0.000000 8.414706 9.224735 5.447289 6.245431 6.298701 7.992218 7.703709 6.990298 5.772868 3.923223 4.783868 3.429784 7.116071 3.450685 5.453943 2.178939 7.579729 2.178304 9.004385 10.397240 6.861652 1.095885 9.907695 11.624078 6.342577 5.929258 5.875362 7.191753 8.358998 8.181125 7.682646 6.379222 7.949180 4.346727 5.106751 2.513295 8.671155 2.501370 9.690024 8.300178 10.553680 10.368211 7.542016 0.000000 3.392648 4.930701 7.245690 6.474791 6.645351 4.637589 5.781681 5.115875 8.662912 7.760624 9.670850 9.183573 9.203184 7.257538 11.027211 10.047112 10.618870 8.318074 2.177467 5.196268 11.448796 9.651881 1.105732 5.740205 7.319954 5.887369 7.188287 7.098010 5.601870 6.614213 5.006319 4.801155 8.671404 6.207685 11.838249 11.127127 11.167216 8.229022 2.555710 2.522780 4.462662 6.124187 12.531505 10.489564 0.000000 2.656987 4.853231 6.346419 5.343191 6.126017 4.105102 4.871874 4.728743 7.763946 6.767542 8.690657 8.158483 8.394276 6.251011 10.043519 8.982770 9.786530 7.288771 2.178205 5.111294 10.529223 8.590344 1.104004 6.075962 6.045502 4.616344 6.783618 6.693271 4.536250 5.854203 5.012987 4.256748 7.967403 5.237624 10.814072 10.048799 10.397470 7.231033 3.109643 2.537717 4.288010 5.802207 11.607766 9.422241 1.792699 0.000000 2.678989 4.217891 6.813331 5.775725 6.392911 3.992647 4.837538 4.978201 8.086833 7.575969 9.216380 8.943728 8.436987 7.334890 10.497852 9.952472 9.818501 8.532545 2.178986 4.053818 10.759601 9.760859 1.104013 4.766492 6.470427 5.349023 7.165929 6.682001 4.397745 5.600488 5.086771 4.894569 7.800364 6.390549 11.383110 10.988578 10.262754 8.627076 2.536272 3.102937 3.101765 4.846161 11.811407 10.681682 1.793593 1.787424 0.000000 4.930791 3.392650 7.245616 6.645190 6.475139 4.637567 5.115734 5.781775 7.759703 8.663185 9.182739 9.670666 7.255853 9.204076 10.045780 11.027212 8.315905 10.619816 5.196386 2.177467 9.649961 11.449313 5.740297 1.105731 7.188195 7.097701 7.320516 5.887968 5.005944 4.801227 5.602019 6.614181 6.205785 8.672659 11.125894 11.837976 8.226314 11.168543 4.462767 6.124312 2.555762 2.522737 10.487378 12.532093 6.271314 6.588158 5.109072 0.000000 4.853185 2.656903 6.346456 6.125986 5.343574 4.104997 4.728659 4.871879 6.766903 7.764313 8.158089 8.690797 6.249572 8.395042 8.982025 10.043859 7.287033 9.787404 5.111235 2.178180 8.589017 10.529892 6.075881 1.104000 6.783768 6.692992 6.046151 4.616930 5.012701 4.256874 4.536204 5.854093 5.235714 7.968287 10.048221 10.814266 7.228737 10.398573 4.287931 5.802158 3.109635 2.537728 9.420741 11.608518 6.587989 6.928486 5.745652 1.792707 0.000000 4.217973 2.679059 6.813539 6.392881 5.776293 3.992718 4.978191 4.837799 7.575534 8.087564 8.943641 9.216914 7.333628 8.438234 9.952053 10.498690 8.531040 9.819964 4.053905 2.178985 9.759816 10.760855 4.766496 1.104015 7.165948 6.681702 6.471217 5.349778 5.086511 4.894780 4.398097 5.600552 6.388795 7.801739 10.988379 11.383811 8.625013 10.264521 3.101849 4.846279 2.536259 3.102933 10.680476 11.812801 5.108973 5.745718 4.391114 1.793594 1.787425 0.000000 0.3746775 0.1550209 0.1165130 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= 276 277 277 278 279 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 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= 16810 LenP2D= 52313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.72D-04 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= 279 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1002.60721567969 -1002.75893624041 -0.151720560718 -1003.02547277634 -0.266536535928 -1003.02799811270 -0.002525336362 -1003.03494559622 -0.006947483523 -1003.03540781583 -0.000462219612 -1003.03546507851 -0.000057262672 -1003.03547184641 -0.000006767907 -1003.03572547667 -0.000253630252 -1003.03573909833 -0.000013621665 -1003.03573647315 0.000002625181 -1003.03573943401 -0.000002960864 -1003.03573953710 -0.000000103088 -1003.03573953795 -0.000000000849 -1003.03573953820 -0.000000000252 -1003.03573953819 0.000000000016 -1003.03573954 16 9.988867007513e+02 -6.517638091285e+03 2.424025201227e+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. -4.58386645e-01 6.38950729e-04 -2.04359981e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000308120 0.010110348 -0.019863215 -0.000371117 -0.010114922 0.019871790 0.016041409 -0.000009768 0.000004914 -0.003480769 0.006192419 -0.012093759 -0.003493715 -0.006190313 0.012091234 0.001978527 0.000002265 -0.000017239 0.001938717 -0.006471062 -0.004273216 0.001943014 0.006465077 0.004278306 0.004573378 0.016931411 0.002808969 0.004521735 -0.016950333 -0.002803592 -0.012694778 0.010321766 0.001012668 -0.012724150 -0.010278705 -0.001025041 -0.004935522 -0.006857369 -0.000668364 -0.004918551 0.006880300 0.000666833 0.009464412 -0.005423996 -0.000694500 0.009481437 0.005389373 0.000699590 -0.008968716 -0.010356787 -0.001544553 -0.008936789 0.010383621 0.001540666 0.001255565 0.003334532 0.000043876 0.001267039 -0.003329999 -0.000034880 0.013631081 -0.001226785 -0.000201857 0.013635210 0.001184388 0.000211323 -0.003861301 0.004139655 -0.000943871 -0.003879720 -0.004131699 0.000942863 0.000251866 0.000435849 0.001512437 -0.001638714 -0.002049640 0.001542061 0.000250096 -0.000437513 -0.001513873 -0.001631691 0.002053607 -0.001544630 -0.000093339 0.000443607 0.004117406 0.001227342 0.000821800 0.001054757 -0.000091264 -0.000440838 -0.004118584 0.001219638 -0.000821044 -0.001049646 -0.004553689 -0.002756973 0.000448473 -0.004543005 0.002764707 -0.000452325 0.006074196 0.001331221 0.000215649 0.006070487 -0.001350235 -0.000210143 -0.000334410 -0.005089047 -0.000629644 -0.000319320 0.005089882 0.000629391 -0.001689126 0.001825832 0.002316440 -0.004027804 0.004798090 0.005308158 -0.001697935 -0.001823369 -0.002317211 -0.004042641 -0.004791482 -0.005318269 0.003345465 -0.003880998 -0.000392870 0.003356580 0.003870380 0.000395695 -0.004911930 0.004117951 0.003666534 0.002942400 0.002709814 -0.001030723 -0.002177222 -0.005037586 -0.000174868 -0.004919284 -0.004103621 -0.003670010 0.002933936 -0.002718128 0.001037142 -0.002158909 0.005044320 0.000169706 0.019871790 0.005680478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.04899822428 -1003.04904998791 -0.000051763629 -1003.04904925129 0.000000736621 -1003.04905045101 -0.000001199720 -1003.04905049693 -0.000000045924 -1003.04905051443 -0.000000017491 -1003.04905051571 -0.000000001282 -1003.04905051576 -0.000000000049 -1003.04905051577 -0.000000000015 -1003.04905052 9 9.978317206356e+02 -6.460494949230e+03 2.396109159198e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756204 -18.756196 -9.992500 -9.935761 -9.935759 -9.920053 -9.907661 -9.907499 -9.905000 -9.904990 -9.903836 -9.903823 -9.903568 -9.903564 -9.903282 -9.903276 -9.902533 -9.902528 -9.894806 -9.894805 -9.892017 -9.892006 -9.884596 -9.884594 -0.952200 -0.895352 -0.808153 -0.763588 -0.752582 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2.418808 1.862392 2.013877 2.034296 1.629549 1.972725 2.024944 1.794172 2.235103 1.955184 2.034766 2.035329 2.409909 1.677864 2.025632 2.105149 2.301412 1.813250 1.744362 1.835397 1.904211 2.044687 1.950356 2.087146 1.942398 1.989701 2.299794 2.491094 2.000623 2.590118 2.011173 2.320815 3.509518 2.053170 1.942983 2.214847 2.676943 2.773882 2.058459 2.102636 2.359265 2.600727 2.184490 2.395527 2.451068 2.781943 2.458985 2.986525 2.838199 2.695895 3.090787 2.952695 2.844623 2.908667 2.944680 2.834823 2.922355 2.919744 2.982865 2.824888 2.981996 2.764384 2.815818 2.979051 2.910862 2.922053 2.996675 2.605785 2.613199 2.615604 2.664615 2.674417 2.764784 2.645024 2.582279 2.629433 2.594581 2.752440 2.673553 2.716678 2.879238 2.983201 3.001834 2.823428 2.699074 2.969423 3.134771 2.849283 3.031077 2.778864 2.960486 3.000186 2.889830 3.045622 2.926651 3.455672 3.013177 3.180252 5.480838 5.314560 57.410398 57.407542 57.406899 57.406000 57.410823 57.415219 57.405299 57.401648 57.387203 57.395890 57.403905 57.410065 57.384059 57.395834 57.389021 57.409484 57.409349 57.379793 57.394927 57.402612 57.383382 57.391624 105.846125 105.837300 9.978317206356D+02 PT5730.500S Mon Apr 9 13:39:53 2018 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.287355 -0.287341 0.179817 -0.544200 -0.544248 0.435404 -0.497463 -0.497470 0.235552 0.235679 0.127042 0.127026 -0.418041 -0.418119 -0.421637 -0.421630 -0.268639 -0.268615 -0.229459 -0.229462 -0.241704 -0.241706 -0.703791 -0.703776 0.233615 0.245393 0.233619 0.245421 0.235326 0.200157 0.235330 0.200160 0.249318 0.249333 0.247694 0.247693 0.227503 0.227503 0.218093 0.195406 0.218108 0.195415 0.229341 0.229339 0.207646 0.232070 0.220471 0.207648 0.232071 0.220468 0.00000 -9.92005 -9.90766 -9.90750 -9.90500 -9.90499 -9.90384 -9.90382 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1.26822 1.27506 1.28513 1.29533 1.30038 1.31901 1.33875 1.33878 1.37234 1.45653 1.46965 1.51400 1.51755 1.61755 1.82642 1.85134 22.30585 22.45433 22.45493 22.52515 22.53314 22.55881 22.58371 22.60361 22.62822 22.63062 22.63731 22.64415 22.64497 22.67932 22.68657 22.69353 22.72989 22.73159 22.74851 22.78314 22.82553 22.82906 41.60070 41.60784 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 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13241 0.85929 0.94135 0.93791 1.14625 1.12931 1.13171 0.33546 0.30729 0.37891 1.13241 0.85929 0.94135 0.93790 1.14527 1.13038 1.13162 0.33467 0.30818 0.37880 1.17433 0.81370 0.71651 0.62545 0.87832 0.85152 0.85797 -0.07411 -0.01064 0.01877 1.17429 0.81408 0.71952 0.68933 0.85962 0.91944 0.87661 0.09446 0.20840 0.17125 1.17429 0.81408 0.71952 0.68935 0.85966 0.91934 0.87669 0.09458 0.20823 0.17135 1.17467 0.81382 0.76603 0.42443 0.79641 0.74465 0.87510 -0.00625 -0.05479 0.02916 1.17424 0.81408 0.72132 0.67414 0.87976 0.90305 0.89828 0.10248 0.16170 0.16562 1.17424 0.81408 0.72132 0.67413 0.87986 0.90300 0.89820 0.10263 0.16170 0.16549 1.17439 0.81364 0.75279 0.43839 0.90358 0.91945 0.76035 -0.14348 -0.06511 0.20666 1.17439 0.81364 0.75279 0.43841 0.90350 0.91952 0.76036 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0.81433 0.72594 0.68532 0.89900 0.91241 0.90247 0.18499 0.20693 0.18402 1.17423 0.81433 0.72594 0.68532 0.89882 0.91253 0.90253 0.18468 0.20715 0.18411 0.51359 0.25651 0.51454 0.24548 0.51359 0.25651 0.51454 0.24546 0.51047 0.25502 0.51418 0.28331 0.51046 0.25504 0.51418 0.28333 0.51766 0.24210 0.51767 0.24206 0.51646 0.24215 0.51646 0.24215 0.51618 0.26017 0.51618 0.26017 0.51366 0.26995 0.51785 0.28982 0.51366 0.26995 0.51786 0.28981 0.51614 0.25811 0.51614 0.25811 0.50834 0.28701 0.50896 0.26516 0.50948 0.26891 0.50834 0.28701 0.50896 0.26515 0.50948 0.26891 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299884 -0.299875 0.148185 -0.527017 -0.527101 0.436755 -0.494665 -0.494660 0.239345 0.239481 0.119969 0.119958 -0.409879 -0.410029 -0.405779 -0.405775 -0.265240 -0.265157 -0.220095 -0.220109 -0.238382 -0.238384 -0.689641 -0.689644 0.229896 0.239985 0.229897 0.239995 0.234512 0.202502 0.234496 0.202488 0.240238 0.240274 0.241395 0.241396 0.223656 0.223654 0.216387 0.192321 0.216390 0.192333 0.225754 0.225750 0.204651 0.225888 0.221613 0.204652 0.225888 0.221612 0.00000 -4.21834364e-01 5.96944721e-04 -1.68305535e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0722 0.0015 -0.0004 1.0722 -128.4597 -131.0752 -149.7686 -0.0076 0.0125 5.0118 7.9748 5.3593 -13.3341 -0.0076 0.0125 5.0118 68.6940 -0.7688 -0.3144 21.7074 -0.2420 -0.1256 3.4752 -0.2579 -0.0302 -9.0179 -7843.9809 -3200.6021 -555.6692 3.2957 -1.1801 3.2410 -12.4774 -1.9663 -62.6914 -1823.3863 -1616.6302 -733.6147 49.2321 -0.6538 1.2738 0 -1003.0490505 7.537E-9 3.184E-5 5.9290803,3.9845235,-9.9136038,-0.0056828,0.0093235,3.7261519 C01 [X(C22H26O2)] -0.4218344 0.0005969 -0.0001683 @ -0.000031987 0.000029950 0.000046659 -0.000029695 -0.000028263 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-0.000010537 0.000014198 -0.000004653 -0.000023071 0.000021911 0.000013928 -0.000010432 -0.000014770 0.000005024 -0.000021210 -0.000020307 -0.000014177 0.000005554 -0.000002001 0.000003109 0.000004408 0.000001203 -0.000002493 0.000007822 -0.000016023 -0.000005771 0.000007838 0.000015890 0.000005680 -0.000012314 0.000001509 -0.000007356 -0.000012366 -0.000001435 0.000007004 -0.000003034 -0.000015592 0.000023782 0.000010859 -0.000007927 0.000042011 -0.000001692 0.000015630 -0.000021885 0.000011101 0.000007585 -0.000041978 0.000013741 0.000011548 -0.000006745 0.000013668 -0.000011562 0.000006582 0.000019339 -0.000010675 0.000010823 0.000002152 0.000006322 -0.000006465 -0.000003393 -0.000007142 0.000000055 0.000019848 0.000010706 -0.000010532 0.000002539 -0.000006612 0.000007130 -0.000003261 0.000006653 0.000000096 296.2341999999998 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,4,5,7,8,11,12,9,10,3,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50OOCCCCCCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2;s4s6;s5s6;s3;s3;s9;s10s11;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000288973 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,4,5,7,8,11,12,9,10,3,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50OOCCCCCCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2;s4s6;s5s6;s3;s3;s9;s10s11;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4710.inp" -scrdir="/scratch/" chk=000288973-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 000288973 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000368 0.000067 0.019946 0.005150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2063.5049868089 292 680 292 87 87 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,4,5,7,8,11,12,9,10,3,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50OOCCCCCCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2;s4s6;s5s6;s3;s3;s9;s10s11;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417819 0.000000 4.139962 4.140084 0.000000 3.220738 3.793954 1.575207 0.000000 3.793953 3.221117 1.575186 2.566049 0.000000 1.474624 1.474613 3.115171 2.547885 2.548012 0.000000 2.392076 2.516298 2.592615 1.542352 2.792047 1.547533 0.000000 2.516266 2.392154 2.592732 2.791961 1.542401 1.547541 2.569035 0.000000 5.430798 4.999514 1.539027 2.595237 2.556551 4.261343 3.439676 3.892274 0.000000 4.999970 5.431360 1.539011 2.556516 2.595441 4.261846 3.892344 3.440458 2.377941 0.000000 6.554773 6.338935 2.444739 3.573987 3.558436 5.495628 4.707554 4.922609 1.427034 2.354396 0.000000 6.339080 6.555134 2.444726 3.558016 3.574473 5.495867 4.922151 4.708418 2.354379 1.427040 1.474687 0.000000 5.883673 4.984657 2.660661 3.331110 3.251288 4.595742 3.659912 4.525364 1.407037 3.767143 2.453647 3.686903 0.000000 4.985800 5.884656 2.660648 3.251575 3.331123 4.596746 4.525984 3.660894 3.767152 1.407042 3.686928 2.453663 5.135513 0.000000 7.844325 7.433952 3.784277 4.812145 4.783549 6.724449 5.835158 6.219292 2.469689 3.739128 1.411985 2.623265 2.854321 5.016818 0.000000 7.434350 7.844904 3.784261 4.783124 4.812690 6.724896 6.218911 5.836274 3.739102 2.469695 2.623247 1.411980 5.016781 2.854347 3.314464 0.000000 7.288971 6.313651 3.917157 4.625116 4.552886 6.005987 5.019286 5.905763 2.437942 4.749923 2.813353 4.268559 1.418002 6.156331 2.457106 5.403734 0.000000 6.314890 7.290060 3.917135 4.552991 4.625294 6.007040 5.906235 5.020475 4.749912 2.437935 4.268562 2.813351 6.156312 1.418002 5.403753 2.457120 6.988533 0.000000 1.479279 2.960080 5.173040 4.516503 4.510768 2.496836 3.778318 2.996448 6.547650 5.861262 7.615808 7.260713 7.056757 5.604355 8.946260 8.256143 8.473479 6.839054 0.000000 2.960097 1.479278 5.172980 4.510627 4.516795 2.496790 2.996349 3.778357 5.860445 6.547936 7.260005 7.615673 5.602884 7.057618 8.255047 8.946296 6.837270 8.474361 3.587284 0.000000 8.154099 7.413969 4.352347 5.232433 5.181480 6.930849 5.953714 6.627099 2.827424 4.739245 2.433495 3.859146 2.462170 6.107665 1.414347 4.707830 1.416895 6.672466 9.317199 8.062054 0.000000 7.414830 8.154993 4.352316 5.181270 5.232837 6.931639 6.627117 5.954960 4.739214 2.827411 3.859126 2.433477 6.107624 2.462177 4.707827 1.414345 6.672444 1.416902 8.063610 9.317687 6.083426 0.000000 2.417059 4.216835 6.401593 5.503634 5.937757 3.775217 4.781575 4.456868 7.784496 6.997065 8.821848 8.403189 8.295287 6.603860 10.158941 9.326329 9.703652 7.739615 1.529002 4.432846 10.546542 9.024260 0.000000 4.216880 2.417064 6.401637 5.937677 5.504057 3.775201 4.456792 4.781691 6.996372 7.784932 8.402703 8.821964 6.602386 8.296249 9.325447 10.159275 7.737806 9.704718 4.432892 1.529000 9.022802 10.547304 5.209932 0.000000 4.078097 4.650729 2.203939 1.104768 3.483384 3.508024 2.190472 3.885824 2.650220 2.973406 3.456308 3.617949 3.249043 3.785032 4.513245 4.785597 4.344480 4.908098 5.456172 5.141744 4.872753 5.325022 6.298833 6.597780 0.000000 2.934888 4.169268 2.201085 1.106008 3.046385 2.734836 2.161576 2.870368 3.469417 2.612556 4.209581 3.807947 4.380537 2.797062 5.524257 4.822143 5.648922 4.062514 4.108074 4.930413 6.126296 4.916548 4.945723 6.375513 1.774398 0.000000 4.650628 4.078564 2.203932 3.483279 1.104769 3.508119 3.885875 2.190476 2.973911 2.650332 3.619039 3.457224 3.785250 3.248505 4.786847 4.514190 4.908653 4.344288 5.141807 5.456582 5.326039 4.873207 6.597763 6.299467 4.348023 3.822434 0.000000 4.169528 2.935487 2.201048 3.046687 1.106004 2.735158 2.870765 2.161591 2.612261 3.469374 3.807906 4.209628 2.796412 4.380436 4.822057 5.524334 4.061977 5.648862 4.930718 4.108672 4.916266 6.126314 6.375807 4.946382 3.822947 3.772234 1.774383 0.000000 2.387374 3.009634 3.547410 2.185553 3.878253 2.169960 1.104444 3.460388 4.329442 4.710431 5.534871 5.725919 4.466616 5.219385 6.610429 6.964027 5.737253 6.551205 3.851658 3.014700 6.685949 7.312830 4.529156 4.540324 2.485871 2.529031 4.961731 3.957100 0.000000 3.287697 2.555585 2.809059 2.184847 2.901737 2.173371 1.105388 3.064800 3.186391 4.294005 4.574152 5.105577 2.988349 5.173755 5.521704 6.483631 4.288988 6.534510 4.577278 2.872799 5.394466 7.091057 5.645922 4.188289 2.575789 3.083432 3.984068 2.567023 1.785263 0.000000 3.009739 2.387404 3.547494 3.878160 2.185576 2.169968 3.460358 1.104446 4.710325 4.330285 5.726509 5.535941 5.218560 4.467655 6.964554 6.611863 6.550568 5.738659 3.014997 3.851718 7.312820 6.687521 4.540629 4.529301 4.961686 3.956706 2.485953 2.528866 4.300047 3.800698 0.000000 2.555389 3.287653 2.809406 2.901732 2.184896 2.173343 3.064862 1.105390 4.294316 3.187612 5.106477 4.575497 5.173558 2.989855 6.484494 5.523364 6.534498 4.290727 2.872651 4.577200 7.091521 5.396277 4.188140 5.645893 3.984019 2.566666 2.575652 3.083461 3.800802 3.806815 1.785253 0.000000 5.370418 4.195046 2.955886 3.311422 3.201070 4.043629 3.153959 4.236562 2.185638 4.329300 3.455998 4.539215 1.095883 5.600418 3.949956 5.921843 2.177859 6.766792 6.539214 4.660561 3.449525 6.901323 7.762370 5.597533 3.360889 4.403683 3.925799 2.500170 3.918816 2.254119 4.847502 5.040291 0.000000 4.196636 5.371523 2.955824 3.201697 3.311051 4.044877 4.237660 3.154673 4.329269 2.185606 4.539206 3.455988 5.600377 1.095875 5.921847 3.949974 6.766771 2.177893 4.662241 6.540432 6.901328 3.449552 5.599377 7.763565 3.926086 2.501124 3.359585 4.403422 4.849007 5.040951 3.919449 2.255265 5.873685 0.000000 8.731332 8.442484 4.630856 5.670514 5.650892 7.669402 6.807489 7.071108 3.466564 4.271779 2.187109 2.940677 3.950264 5.390844 1.095970 3.144202 3.450544 5.497118 9.798242 9.306025 2.182578 4.550164 10.990477 10.389604 5.340039 6.264521 5.524504 5.787191 7.562750 6.566480 7.809617 7.229075 5.045834 6.391399 0.000000 8.442707 8.731786 4.630841 5.650341 5.671136 7.669707 7.070497 6.808596 4.271750 3.466571 2.940655 2.187107 5.390803 3.950289 3.144196 1.095968 5.497095 3.450558 9.307021 9.798044 4.550159 2.182580 10.390333 10.990614 5.523085 5.787182 5.341245 6.264628 7.808766 7.227953 7.564228 6.568136 6.391384 5.045853 2.620287 0.000000 7.841783 6.642540 4.829068 5.394697 5.310590 6.537529 5.545016 6.586650 3.430949 5.788356 3.909230 5.362834 2.180532 7.189749 3.445981 6.493680 1.095909 8.066904 9.032808 6.988013 2.178385 7.768281 10.245411 7.752771 5.091531 6.465388 5.717930 4.648448 6.180250 4.666289 7.156230 7.316904 2.502076 7.742258 4.350431 6.547893 0.000000 6.644151 7.843083 4.829058 5.310855 5.394781 6.538814 6.587398 5.546232 5.788355 3.430949 5.362839 3.909229 7.189740 2.180539 6.493698 3.445988 8.066911 1.095909 6.990173 9.034021 7.768306 2.178385 7.755104 10.246788 5.717572 4.649126 5.091047 6.465300 7.157259 7.317185 6.181688 4.668008 7.742293 2.502144 6.547912 4.350436 9.139834 0.000000 2.120890 2.532778 5.548803 5.047681 4.632116 2.660570 4.092428 3.155916 6.811621 6.394009 7.967702 7.749705 7.160260 6.278454 9.243912 8.818362 8.555920 7.552819 1.107852 3.127238 9.496005 8.722392 2.195132 3.643219 6.014270 4.841669 5.230235 4.846076 4.256490 4.671964 2.845430 3.348129 6.532555 5.403263 10.144886 9.841103 9.022556 7.764964 0.000000 2.130411 3.523384 5.004819 4.591388 4.291357 2.868843 4.179803 2.778652 6.467372 5.445163 7.392736 6.862671 7.154630 4.993477 8.765097 7.736557 8.564074 6.131245 1.109965 4.445700 9.277470 7.411458 2.183456 5.264889 5.600454 4.058276 4.720107 4.898411 4.445227 5.019908 2.731104 2.344874 6.776433 3.993595 9.540678 8.809678 9.221076 6.187676 1.798120 0.000000 2.532827 2.120905 5.548678 4.631841 5.047908 2.660555 3.155768 4.092484 6.393130 6.811891 7.748881 7.967479 6.276998 7.161224 8.817129 9.243874 7.551016 8.556906 3.127270 1.107854 8.720735 9.496503 3.643191 2.195147 5.229940 4.845674 6.014560 4.842218 2.845077 3.348236 4.256640 4.671874 5.401732 6.534003 9.839945 10.144574 7.762832 9.023956 2.846199 4.137444 0.000000 3.523363 2.130392 5.004606 4.291193 4.591557 2.868735 2.778488 4.179741 5.444079 6.467343 6.861516 7.392141 4.991812 7.155189 7.734938 8.764587 6.129141 8.564541 4.445674 1.109964 7.409438 9.277437 5.264825 2.183450 4.720071 4.898170 5.600747 4.058793 2.730759 2.344951 4.445154 5.019792 3.991940 6.777455 8.808086 9.539867 6.185261 9.221885 4.137394 5.263677 1.798106 0.000000 9.223764 8.413756 5.447319 6.298269 6.245662 7.991370 6.988977 7.703696 3.923236 5.772897 3.429798 4.783887 3.450684 7.116112 2.178941 5.453943 2.178307 7.579750 10.396697 9.002660 1.095885 6.861650 11.623228 9.906043 5.874867 7.191723 6.343661 5.928982 7.680935 6.377338 8.359001 8.181612 4.346699 7.949185 2.513290 5.106746 2.501386 8.671175 10.553121 10.368236 9.688180 8.297956 0.000000 8.414706 9.224734 5.447288 6.245431 6.298700 7.992218 7.703710 6.990297 5.772867 3.923223 4.783867 3.429783 7.116071 3.450685 5.453942 2.178939 7.579729 2.178304 9.004385 10.397240 6.861651 1.095885 9.907696 11.624078 6.342577 5.929258 5.875362 7.191753 8.358998 8.181124 7.682645 6.379221 7.949179 4.346728 5.106751 2.513295 8.671154 2.501369 9.690023 8.300177 10.553680 10.368210 7.542015 0.000000 3.392648 4.930701 7.245690 6.474791 6.645350 4.637588 5.781681 5.115874 8.662912 7.760624 9.670851 9.183574 9.203184 7.257538 11.027211 10.047112 10.618870 8.318074 2.177467 5.196268 11.448796 9.651882 1.105732 5.740204 7.319954 5.887369 7.188287 7.098010 5.601870 6.614213 5.006319 4.801155 8.671404 6.207684 11.838249 11.127127 11.167216 8.229022 2.555710 2.522780 4.462662 6.124187 12.531505 10.489564 0.000000 2.656987 4.853231 6.346419 5.343191 6.126017 4.105102 4.871874 4.728743 7.763946 6.767542 8.690657 8.158484 8.394276 6.251011 10.043519 8.982771 9.786531 7.288771 2.178204 5.111293 10.529223 8.590344 1.104004 6.075962 6.045502 4.616344 6.783618 6.693271 4.536250 5.854203 5.012987 4.256748 7.967404 5.237623 10.814072 10.048799 10.397470 7.231033 3.109642 2.537717 4.288010 5.802207 11.607767 9.422241 1.792699 0.000000 2.678990 4.217892 6.813331 5.775725 6.392911 3.992647 4.837538 4.978202 8.086834 7.575969 9.216380 8.943728 8.436987 7.334890 10.497852 9.952472 9.818502 8.532545 2.178986 4.053818 10.759601 9.760859 1.104013 4.766492 6.470428 5.349023 7.165929 6.682001 4.397745 5.600488 5.086772 4.894570 7.800365 6.390549 11.383111 10.988578 10.262753 8.627077 2.536273 3.102937 3.101766 4.846161 11.811407 10.681682 1.793593 1.787424 0.000000 4.930791 3.392650 7.245615 6.645189 6.475139 4.637566 5.115733 5.781776 7.759703 8.663185 9.182739 9.670666 7.255853 9.204075 10.045780 11.027212 8.315905 10.619816 5.196386 2.177467 9.649960 11.449312 5.740297 1.105731 7.188195 7.097701 7.320515 5.887967 5.005944 4.801227 5.602019 6.614181 6.205785 8.672658 11.125894 11.837976 8.226314 11.168543 4.462767 6.124312 2.555762 2.522737 10.487378 12.532092 6.271314 6.588158 5.109072 0.000000 4.853186 2.656903 6.346456 6.125986 5.343574 4.104997 4.728659 4.871879 6.766903 7.764313 8.158090 8.690798 6.249571 8.395042 8.982025 10.043859 7.287034 9.787404 5.111235 2.178180 8.589017 10.529892 6.075882 1.104000 6.783768 6.692993 6.046151 4.616930 5.012701 4.256874 4.536205 5.854093 5.235714 7.968286 10.048221 10.814266 7.228737 10.398573 4.287931 5.802158 3.109635 2.537728 9.420741 11.608517 6.587989 6.928486 5.745653 1.792707 0.000000 4.217973 2.679059 6.813539 6.392881 5.776293 3.992718 4.978191 4.837799 7.575534 8.087564 8.943641 9.216914 7.333627 8.438234 9.952053 10.498690 8.531040 9.819964 4.053904 2.178985 9.759816 10.760855 4.766495 1.104015 7.165948 6.681701 6.471216 5.349778 5.086511 4.894780 4.398097 5.600551 6.388795 7.801738 10.988379 11.383810 8.625013 10.264520 3.101849 4.846279 2.536259 3.102933 10.680476 11.812800 5.108972 5.745718 4.391114 1.793595 1.787425 0.000000 C22H26O2 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 0 296.2341999999998 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,4,5,7,8,11,12,9,10,3,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3/rA:50OOCCCCCCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2;s4s6;s5s6;s3;s3;s9;s10s11;s9;s10;s11;s12;s13;s14;s1;s2;s15s17;s16s18;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3746775 0.1550209 0.1165130 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= 16810 LenP2D= 52313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.72D-04 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= 279 279 279 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1002.64277408753 -1002.78356073589 -0.140786648365 -1003.03675119087 -0.253190454979 -1003.03992819357 -0.003177002703 -1003.04811620091 -0.008188007334 -1003.04872068489 -0.000604483977 -1003.04879040457 -0.000069719682 -1003.04879896194 -0.000008557373 -1003.04899400223 -0.000195040288 -1003.04901062293 -0.000016620698 -1003.04900687524 0.000003747688 -1003.04901109694 -0.000004221703 -1003.04901125284 -0.000000155898 -1003.04901125411 -0.000000001276 -1003.04901125429 -0.000000000171 -1003.04901125428 0.000000000000 -1003.04901125 16 9.978319088051e+02 -6.460495027453e+03 2.396109120585e+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= 760000000 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= 1.78D-14 1.00D-09 XBig12= 6.27D+02 1.84D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.40D+02 2.48D+00. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.72D-01 1.03D-01. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.93D-04 1.61D-03. 83 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.52D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 5.46D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.64D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 690 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.830 0.012 298.034 0.020 -7.068 141.991 482.478 0.024 567.381 0.069 -16.788 242.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10400.700S Mon Apr 9 14:23:26 2018 -18.75620 -18.75620 -9.99250 -9.93577 -9.93576 -9.92004 -9.90766 -9.90750 -9.90500 -9.90499 -9.90384 -9.90382 -9.90357 -9.90357 -9.90328 -9.90328 -9.90253 -9.90253 -9.89480 -9.89479 -9.89202 -9.89200 -9.88460 -9.88460 -0.95220 -0.89536 -0.80815 -0.76359 -0.75258 -0.71723 -0.69570 -0.67991 -0.67489 -0.67024 -0.66756 -0.64331 -0.63156 -0.57848 -0.57302 -0.56264 -0.54505 -0.54070 -0.52329 -0.51529 -0.50582 -0.47697 -0.46144 -0.45628 -0.44082 -0.44053 -0.41966 -0.41329 -0.40544 -0.40195 -0.39980 -0.39072 -0.38983 -0.37440 -0.37334 -0.36813 -0.36018 -0.35432 -0.34516 -0.34429 -0.34095 -0.33514 -0.33261 -0.32670 -0.32507 -0.31977 -0.31308 -0.30997 -0.30746 -0.30540 -0.29976 -0.29564 -0.28967 -0.28545 -0.26722 -0.26541 -0.25031 -0.24043 -0.22074 -0.21633 -0.21161 -0.20748 -0.19176 -0.06017 -0.04236 -0.02577 0.00290 0.06677 0.06801 0.07718 0.07845 0.08444 0.08713 0.09987 0.10050 0.10697 0.10967 0.11285 0.11506 0.12505 0.12708 0.13072 0.13389 0.13469 0.14143 0.14166 0.14646 0.15447 0.15790 0.16174 0.16336 0.16765 0.17169 0.17405 0.18116 0.18295 0.18565 0.18657 0.19223 0.19325 0.19392 0.19812 0.20302 0.21223 0.21230 0.21330 0.22554 0.23089 0.23668 0.23786 0.24425 0.24703 0.25905 0.26795 0.27460 0.27919 0.27991 0.28466 0.28511 0.28880 0.29052 0.29617 0.29648 0.30276 0.30986 0.31068 0.31735 0.32519 0.32710 0.34112 0.34476 0.34985 0.35364 0.35531 0.36369 0.36937 0.37249 0.37980 0.38299 0.38663 0.38890 0.39552 0.39758 0.40490 0.40652 0.40937 0.41403 0.41943 0.42965 0.43430 0.43520 0.43608 0.44259 0.44567 0.46106 0.46724 0.47424 0.48045 0.48367 0.49990 0.51152 0.51313 0.51995 0.52408 0.54945 0.55560 0.56034 0.58557 0.59125 0.60107 0.60588 0.61004 0.61908 0.62028 0.63428 0.63770 0.65703 0.65982 0.67763 0.69321 0.69723 0.71950 0.72042 0.77752 0.79037 0.81922 0.82007 0.82627 0.84101 0.84216 0.84834 0.86063 0.87966 0.90143 0.91103 0.92813 0.94272 0.95217 0.95924 0.96485 0.97025 0.98329 0.98508 0.98879 1.00872 1.01773 1.01897 1.02363 1.04421 1.04713 1.06225 1.07907 1.08037 1.08410 1.09249 1.12335 1.12720 1.14827 1.14840 1.15680 1.16739 1.18564 1.19920 1.20879 1.21812 1.23036 1.24283 1.26187 1.26823 1.27507 1.28513 1.29533 1.30038 1.31901 1.33875 1.33878 1.37233 1.45653 1.46966 1.51401 1.51755 1.61755 1.82642 1.85134 22.30585 22.45433 22.45493 22.52515 22.53314 22.55881 22.58371 22.60361 22.62822 22.63062 22.63731 22.64416 22.64497 22.67932 22.68657 22.69353 22.72989 22.73160 22.74851 22.78315 22.82553 22.82907 41.60069 41.60783 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.299932 -0.299923 0.149019 -0.527004 -0.527096 0.437046 -0.494847 -0.494825 0.239019 0.239154 0.119960 0.119949 -0.409805 -0.409948 -0.405773 -0.405767 -0.265256 -0.265171 -0.220165 -0.220176 -0.238379 -0.238382 -0.689632 -0.689637 0.229856 0.239941 0.229858 0.239950 0.234520 0.202518 0.234500 0.202501 0.240226 0.240260 0.241393 0.241395 0.223668 0.223666 0.216397 0.192337 0.216400 0.192349 0.225755 0.225753 0.204654 0.225892 0.221615 0.204656 0.225894 0.221614 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 C C C C C C C C C C C C C C C C C C C C C C -0.299932 -0.299923 0.149019 -0.057207 -0.057288 0.437046 -0.057809 -0.057823 0.239019 0.239154 0.119960 0.119949 -0.169579 -0.169688 -0.164380 -0.164373 -0.041588 -0.041505 0.188570 0.188574 -0.012624 -0.012629 -0.037470 -0.037474 0.00000 4.22121017e-01 -9.09838475e-06 1.87924949e-05 2.90830165e+02 1.21002450e-02 2.98034114e+02 2.04587338e-02 -7.06847982e+00 1.41990962e+02 -7.1638 -3.1067 -0.0006 -0.0001 0.0006 5.5062 18.8399 37.2717 43.1092 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 16.7494 37.1894 43.0314 53.2927 64.6995 89.7554 96.0903 116.8043 127.3551 135.0283 156.5096 184.5760 186.1651 233.8712 246.7795 251.5585 257.2113 262.4154 302.3054 319.1181 342.7258 345.1446 375.4008 398.5067 408.4657 425.0334 440.5685 461.1955 486.6923 508.5419 527.9096 567.8773 569.8797 590.0208 612.1156 612.7588 620.7314 688.9000 703.7662 741.1983 751.5446 755.2088 757.7526 770.4260 779.6901 798.0654 812.2043 814.4879 857.2942 871.5260 877.2059 880.4769 905.8391 919.6427 940.1599 945.2943 946.3265 964.1256 982.6501 984.6290 996.5317 1005.3681 1026.3404 1027.4408 1031.7072 1037.9030 1054.2645 1058.5451 1074.2881 1102.2433 1103.8506 1106.5415 1111.7731 1114.2738 1136.3411 1140.3487 1158.3205 1162.7909 1175.2033 1175.7865 1182.6671 1203.0109 1230.7432 1240.8492 1245.9581 1248.7666 1267.9076 1268.2309 1293.3760 1304.5202 1319.6344 1329.5181 1337.7470 1345.8953 1357.6578 1362.7386 1376.4275 1394.4400 1395.0438 1401.7958 1434.6419 1441.5110 1447.1426 1449.4298 1460.4758 1460.8612 1462.5532 1469.0013 1475.0855 1479.1419 1482.2178 1483.0272 1494.2151 1497.2170 1589.9253 1590.0599 1614.5756 1618.7866 2955.6160 2955.7927 2989.6528 2989.9156 2999.7533 3001.1772 3008.4797 3010.8018 3017.3246 3019.9290 3057.8940 3060.0631 3070.8230 3074.7329 3086.8250 3086.9971 3095.6268 3096.3888 3119.3741 3120.2063 3126.7223 3128.5164 3139.8255 3141.0343 3158.9422 3159.8200 4.2033 3.7096 2.5739 3.8396 2.2372 2.0252 3.9943 3.4142 3.6257 3.3780 4.7701 2.5011 2.9973 2.4472 1.4517 2.6174 1.3329 2.9516 2.8914 3.1938 3.2690 2.8128 2.7188 2.4813 6.1076 3.1441 4.0684 2.6864 2.9814 5.2723 4.4078 3.3859 3.2474 2.6466 3.4377 5.8298 5.7644 5.4341 4.2002 2.9477 5.5548 1.5560 1.4663 2.4124 2.2414 2.5461 1.0918 1.1046 2.8451 1.5961 1.8720 1.5978 3.3406 2.6214 1.4793 2.2908 1.4544 2.0727 1.3338 1.3189 7.0067 2.5717 2.1894 2.3694 2.8268 2.5828 4.3404 2.0156 2.5184 1.8461 2.8372 2.9292 2.0988 1.7417 1.4523 1.4867 1.2856 1.5428 1.0832 1.4112 1.8617 1.9194 1.4950 1.6892 1.1906 1.2099 1.8568 1.6961 1.5260 1.9741 1.4794 1.4006 1.3338 1.4445 1.3605 1.3058 7.7724 1.2546 1.2630 3.9440 2.1728 2.4023 1.1012 1.1348 1.0416 1.0408 1.7753 1.0890 1.3184 1.0553 3.6749 1.0619 1.0831 1.0846 7.0688 6.3651 7.1923 6.8940 1.0585 1.0584 1.0360 1.0360 1.0606 1.0602 1.0607 1.0619 1.1020 1.1034 1.1007 1.1021 1.1023 1.1027 1.0989 1.0989 1.1011 1.1011 1.0849 1.0849 1.0890 1.0892 1.0944 1.0945 1.1003 1.1002 0.0007 0.0030 0.0028 0.0064 0.0055 0.0096 0.0217 0.0274 0.0346 0.0363 0.0688 0.0502 0.0612 0.0789 0.0521 0.0976 0.0520 0.1198 0.1557 0.1916 0.2262 0.1974 0.2257 0.2322 0.6004 0.3346 0.4653 0.3367 0.4161 0.8033 0.7238 0.6433 0.6214 0.5428 0.7589 1.2897 1.3086 1.5195 1.2257 0.9541 1.8486 0.5229 0.4961 0.8437 0.8028 0.9554 0.4244 0.4318 1.2320 0.7143 0.8487 0.7298 1.6150 1.3062 0.7704 1.2061 0.7674 1.1351 0.7588 0.7534 4.0996 1.5315 1.3588 1.4737 1.7728 1.6393 2.8423 1.3307 1.7124 1.3215 2.0368 2.1131 1.5284 1.2741 1.1049 1.1390 1.0163 1.2291 0.8814 1.1495 1.5342 1.6366 1.3342 1.5324 1.0890 1.1116 1.7586 1.6073 1.5040 1.9794 1.5179 1.4586 1.4064 1.5416 1.4775 1.4288 8.6759 1.4373 1.4482 4.5663 2.6349 2.9411 1.3587 1.4046 1.3090 1.3087 2.2374 1.3846 1.6902 1.3604 4.7569 1.3760 1.4248 1.4325 10.5280 9.4816 11.0468 10.6439 5.4482 5.4480 5.4558 5.4568 5.6231 5.6265 5.6562 5.6716 5.9114 5.9291 6.0641 6.0801 6.1243 6.1422 6.1694 6.1699 6.2169 6.2200 6.2199 6.2232 6.2729 6.2811 6.3567 6.3623 6.4689 6.4723 0.0080 0.0953 0.0001 0.0215 0.0143 1.9013 0.7355 2.0003 2.7277 0.1527 0.5398 7.6263 0.1969 0.0224 0.0929 2.0678 3.1323 0.1928 3.9988 0.0016 0.1995 4.4863 4.7968 0.2330 0.6634 6.3231 18.9007 0.3527 0.5236 0.4368 3.8652 7.3481 0.0013 0.2130 1.2324 3.6327 1.9782 0.9419 2.3415 39.4112 0.1424 78.6570 0.2382 79.0326 9.3491 0.0031 3.1639 1.0713 3.1858 1.3731 0.8163 0.2293 139.2041 8.2048 5.8724 6.6572 0.0152 6.7438 0.0445 0.2700 3.2139 6.9072 5.1458 3.2383 92.3321 7.1884 208.5691 35.0369 13.6734 5.7209 3.3121 1.8317 7.3538 1.5457 4.7120 5.4351 0.0253 11.7977 0.1444 8.9739 18.7476 13.0759 3.4527 0.0427 2.0238 0.9965 0.7942 15.4652 5.2724 1.7544 2.8088 7.6269 2.6186 20.3214 0.1225 0.4019 12.1640 20.2878 24.6198 0.8175 17.7692 24.2648 23.3972 0.6617 10.3105 9.3211 3.3355 0.3072 31.2252 4.5368 6.3330 1.9110 9.8254 0.8515 0.1036 0.8094 1.3167 0.8232 91.9708 0.6052 27.4002 37.1404 31.3598 4.0599 25.5290 9.8645 24.8800 30.6420 35.7714 7.5304 18.4069 29.4695 9.8735 62.9654 44.0972 38.2525 1.6219 7.3657 6.2063 3.8279 5.3215 63.0296 65.7664 11.0767 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.00 -0.02 -0.07 0.00 -0.02 0.00 -0.07 0.02 -0.02 -0.10 0.00 0.02 -0.10 0.00 0.00 -0.05 -0.03 -0.02 -0.09 -0.04 0.02 -0.09 -0.04 0.04 -0.03 0.02 -0.04 -0.03 0.02 0.03 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