Gaussian 09 GINC-KIMIK2035 CBGUSER 000229240 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.19569999999976 0 1 AuxInfo=1/0/N:17,18,14,15,11,12,21,22,23,24,9,10,16,20,25,13,19,8,7,2,4,1,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:50OO1OO1O1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s8;s9;s10;s2s8;s11;s12;s3s13;s14;s15;s3s4;s19;s20;s20;s21;s22;s7s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5297.inp" -scrdir="/scratch/" chk=000229240.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 8 38 13 16 19 19 7 7 25 9 10 13 11 26 27 12 28 29 14 30 31 15 32 33 16 17 34 35 18 36 37 39 40 41 42 43 44 45 46 20 21 22 23 47 24 48 25 49 25 50 1.4303 0.9896 1.2064 1.4468 1.3843 1.2078 1.219 1.2188 1.4883 1.5382 1.5415 1.5503 1.5334 1.1044 1.1128 1.5326 1.1056 1.1127 1.5342 1.1055 1.1124 1.5356 1.1123 1.1077 1.5215 1.5266 1.1084 1.1072 1.5267 1.1076 1.1078 1.1084 1.109 1.0968 1.0958 1.096 1.0955 1.096 1.0972 1.4885 1.4037 1.4018 1.3952 1.0946 1.3968 1.0961 1.4024 1.0963 1.4011 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 16 5 5 6 1 1 1 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 14 14 30 10 10 10 15 15 32 2 2 8 11 11 11 17 17 34 12 12 12 18 18 36 3 3 3 13 13 39 14 14 14 41 41 42 15 15 15 44 44 45 3 3 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 7 7 23 1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 38 19 6 25 25 9 10 13 10 13 13 11 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 8 16 16 17 34 35 34 35 35 18 36 37 36 37 37 13 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 4 20 20 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 23 24 24 110.9936 116.8196 125.2005 117.383 117.4164 104.6172 109.2263 107.8436 112.0143 112.5872 110.2767 112.4336 110.5678 107.7209 111.0259 108.8277 105.986 113.9395 110.5082 107.1042 109.9022 109.3317 105.6841 111.4188 111.0265 108.8156 109.9015 110.0539 105.4485 111.1975 110.7574 110.2309 109.1865 109.5527 105.7646 120.4003 123.068 116.5138 111.4923 109.8214 110.181 109.5798 109.7382 105.8723 111.3646 109.9476 110.0041 109.6295 109.7471 106.0062 109.7689 110.0414 102.2948 111.9524 112.0516 110.3142 111.5678 111.8332 111.199 107.2885 107.2891 107.4198 111.2532 111.7041 111.5258 107.4527 107.4518 107.2192 121.7237 109.3203 128.935 118.3118 120.601 121.0785 119.5917 119.9727 120.434 119.6014 119.8262 120.5723 118.9788 120.9958 120.0253 118.9706 120.9263 120.1031 119.0709 119.1517 121.7773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 19 19 19 16 16 5 5 6 6 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 1 1 9 9 10 10 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 2 2 2 8 8 8 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 3 3 4 4 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 50 1 1 1 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 16 16 16 19 19 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 10 13 13 39 40 4 20 23 24 23 24 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 2 16 2 16 2 16 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 3 39 40 3 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 21 22 21 22 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 7 24 7 24 7 23 7 23 157.6867 -82.2331 37.6239 -81.2034 42.4359 159.6761 -7.1398 174.3854 -0.0701 -179.982 -179.9755 0.1127 -61.526 173.7579 58.3724 -179.7243 55.5596 -59.8259 55.312 -69.4041 175.2104 78.4374 -157.2489 -42.5982 -166.14 -41.8263 72.8244 -39.9092 84.4045 -160.9448 -14.093 167.4002 -128.9938 52.4994 105.0979 -73.4089 176.6854 -60.4586 55.1653 -58.8508 64.0052 179.6291 57.4311 -179.7129 -64.089 -170.4488 67.9533 -48.7474 64.9127 -56.6852 -173.3859 -50.6623 -172.2602 71.0391 179.4991 -58.8481 57.3972 56.0009 177.6538 -66.101 -59.7034 61.9494 178.1947 -178.1315 -56.4146 59.964 -55.6219 66.095 -177.5264 59.7729 -178.5103 -62.1317 -4.6686 -127.1817 108.2687 173.7946 51.2815 -73.2681 59.6133 -60.56 179.3538 -62.1795 177.6473 57.561 -178.0298 61.797 -58.2893 179.0101 -60.9125 59.0546 57.1087 177.1862 -62.8468 -58.9367 61.1408 -178.8922 153.9132 -27.1449 -24.419 154.5229 179.3907 -0.1641 0.4542 -179.1007 -179.2807 0.5941 -0.3684 179.5064 -0.1762 179.9774 179.3766 -0.4698 0.0078 179.9658 -179.8661 0.0919 179.9063 -0.1842 -0.2457 179.6637 -179.8214 0.2693 0.2203 -179.6891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 300 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= 20100 NPrTT= 102075 LenC2= 15856 LenP2D= 47976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00217 0.00294 0.00298 0.00305 0.00317 0.00359 0.00413 0.00414 0.00452 0.00525 0.00621 0.01084 0.01372 0.01604 0.01721 0.02057 0.02075 0.02091 0.02099 0.02101 0.02104 0.02113 0.02626 0.02968 0.03488 0.03502 0.03511 0.03523 0.03619 0.03698 0.04741 0.04769 0.04808 0.04822 0.04824 0.04836 0.04866 0.05494 0.05495 0.05558 0.05575 0.05838 0.06269 0.06722 0.07263 0.08044 0.08244 0.08326 0.08342 0.08385 0.08631 0.08734 0.09939 0.11621 0.12043 0.12178 0.12201 0.12225 0.12422 0.12612 0.13968 0.15039 0.15751 0.15969 0.15983 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16026 0.16245 0.17357 0.21495 0.21898 0.21907 0.21912 0.21951 0.22003 0.22461 0.22754 0.23313 0.23693 0.24281 0.24834 0.24948 0.25001 0.25062 0.25165 0.25259 0.26113 0.27614 0.27675 0.28856 0.28959 0.29133 0.29319 0.29430 0.29724 0.29826 0.30492 0.31882 0.32329 0.32338 0.32407 0.32570 0.32767 0.32832 0.32838 0.32847 0.32862 0.32899 0.33079 0.33109 0.33134 0.33244 0.33550 0.33817 0.34001 0.34053 0.34086 0.34118 0.34127 0.34134 0.34153 0.34193 0.34286 0.34562 0.40684 0.41412 0.41689 0.41869 0.45249 0.45441 0.45660 0.47351 0.49437 0.50124 0.70434 0.95868 0.99789 1.00799 RFO step: Lambda=-5.91469353D-09. 1 2 0.00058215 0.00000015 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.76659 1.88788 2.37863 2.77350 2.65239 2.36808 2.43809 2.43817 2.81372 2.94492 2.95139 2.91689 2.91666 2.09702 2.09229 2.91783 2.09720 2.09266 2.92075 2.10037 2.09099 2.92108 2.09656 2.09218 2.89522 2.91717 2.09549 2.09720 2.91724 2.09720 2.09633 2.09012 2.08262 2.09004 2.09095 2.08867 2.08903 2.09037 2.09011 2.81932 2.68217 2.68161 2.65726 2.06777 2.65933 2.06431 2.66893 2.06495 2.66839 2.06502 1.87754 2.01127 2.16874 2.05709 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0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00008 0.00006 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 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00033 -0.00035 -0.00031 -0.00047 -0.00060 -0.00055 0.00012 0.00013 -0.00002 -0.00002 0.00001 0.00001 0.00057 0.00053 0.00053 0.00062 0.00057 0.00058 0.00058 0.00054 0.00054 0.00034 0.00039 0.00039 0.00032 0.00037 0.00038 0.00032 0.00037 0.00037 -0.00003 -0.00009 -0.00004 -0.00009 -0.00004 -0.00010 -0.00019 -0.00020 -0.00017 -0.00015 -0.00016 -0.00013 -0.00015 -0.00015 -0.00012 0.00025 0.00024 0.00026 0.00021 0.00020 0.00022 0.00019 0.00018 0.00020 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 0.00002 0.00003 0.00003 0.00005 0.00006 0.00006 0.00003 0.00004 0.00004 0.00031 0.00041 0.00039 0.00037 0.00046 0.00044 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00024 -0.00026 -0.00023 -0.00025 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.76658 1.88788 2.37864 2.77349 2.65244 2.36807 2.43809 2.43816 2.81374 2.94494 2.95142 2.91689 2.91668 2.09702 2.09228 2.91781 2.09719 2.09267 2.92076 2.10037 2.09099 2.92107 2.09657 2.09219 2.89518 2.91717 2.09549 2.09719 2.91725 2.09720 2.09633 2.09013 2.08262 2.09004 2.09095 2.08867 2.08902 2.09037 2.09010 2.81931 2.68217 2.68161 2.65727 2.06778 2.65934 2.06431 2.66892 2.06494 2.66839 2.06502 1.87758 2.01130 2.16876 2.05708 2.05735 1.88272 1.89363 1.88902 1.93456 1.93929 1.92301 1.99688 1.91504 1.85030 1.92894 1.90506 1.86120 1.99977 1.91328 1.84673 1.92541 1.90887 1.86347 1.96290 1.92995 1.89405 1.89971 1.91445 1.85997 1.95823 1.93135 1.89635 1.90039 1.91008 1.86505 2.10081 2.12125 2.06104 1.96767 1.90216 1.91174 1.91208 1.91190 1.85485 1.96499 1.90907 1.90715 1.90980 1.91352 1.85613 1.94704 1.92438 1.83827 1.90883 1.93192 1.91244 1.93589 1.93877 1.94547 1.87787 1.88199 1.88111 1.94597 1.93614 1.93515 1.88209 1.88368 1.87822 2.14266 1.95151 2.18868 2.05550 2.12749 2.10017 2.09820 2.07294 2.11204 2.09449 2.08295 2.10572 2.06651 2.12960 2.08707 2.06954 2.12785 2.08579 2.07287 2.07287 2.13745 2.17832 -2.00808 0.07848 -1.36910 0.75546 2.81719 -0.11666 3.05144 -0.00237 3.14067 3.14030 0.00016 -1.09621 3.00763 1.00409 3.11617 0.93682 -1.06672 0.97173 -1.20762 3.07202 1.11958 -2.98820 -0.98473 -3.09941 -0.92401 1.07946 -0.94557 1.22983 -3.04988 -0.04536 3.10993 -2.10949 1.04580 2.02262 -1.10528 3.02714 -1.12828 0.90594 -1.08406 1.04370 3.07792 0.95758 3.08534 -1.16363 -3.03494 1.12187 -0.92064 1.07927 -1.04711 -3.08962 -0.96535 -3.09172 1.14895 3.13242 -1.02375 0.99879 0.98759 3.11460 -1.14604 -1.04122 1.08580 3.10834 -3.13174 -1.00453 1.02086 -0.98778 1.13943 -3.11836 1.04507 -3.11091 -1.08552 0.04474 -2.08879 2.08564 -3.11072 1.03894 -1.06982 1.03666 -1.05102 3.13399 -1.08475 3.11076 1.01258 -3.11299 1.08252 -1.01566 3.13805 -1.04717 1.03873 1.01125 3.10922 -1.08806 -1.01816 1.07981 -3.11748 3.06012 -0.08887 -0.05412 3.08007 3.13976 0.00088 0.00545 -3.13344 -3.13888 -0.00338 -0.00487 3.13063 -0.00146 3.14092 3.13736 -0.00344 0.00036 3.13977 -3.13506 0.00435 3.13994 -0.00316 -0.00243 3.13766 -3.13938 0.00372 0.00434 -3.13575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002304 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.877048e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 8 38 13 16 19 19 7 7 25 9 10 13 11 26 27 12 28 29 14 30 31 15 32 33 16 17 34 35 18 36 37 39 40 41 42 43 44 45 46 20 21 22 23 47 24 48 25 49 25 50 1.464 0.999 1.2587 1.4677 1.4036 1.2531 1.2902 1.2902 1.489 1.5584 1.5618 1.5436 1.5434 1.1097 1.1072 1.544 1.1098 1.1074 1.5456 1.1115 1.1065 1.5458 1.1095 1.1071 1.5321 1.5437 1.1089 1.1098 1.5437 1.1098 1.1093 1.106 1.1021 1.106 1.1065 1.1053 1.1055 1.1062 1.106 1.4919 1.4193 1.419 1.4062 1.0942 1.4073 1.0924 1.4123 1.0927 1.4121 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 5 5 6 1 1 1 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 14 14 30 10 10 10 15 15 32 2 2 8 11 11 11 17 17 34 12 12 12 18 18 36 3 3 3 13 13 39 14 14 14 41 41 42 15 15 15 44 44 45 3 3 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 7 7 23 1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 38 19 6 25 25 9 10 13 10 13 13 11 26 27 26 27 27 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 8 16 16 17 34 35 34 35 35 18 36 37 36 37 37 13 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 4 20 20 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 23 24 24 107.5752 115.2371 124.2597 117.8623 117.8779 107.8715 108.4989 108.2322 110.8425 111.1145 110.178 114.4134 109.723 106.0152 110.5185 109.1527 106.6389 114.5779 109.6226 105.8122 110.3164 109.3714 106.7677 112.4654 110.5776 108.5209 108.8461 109.6911 106.5673 112.1976 110.6566 108.6545 108.885 109.4388 106.8606 120.368 121.5372 118.0899 112.7392 108.9864 109.5352 109.554 109.5435 106.2746 112.5854 109.3815 109.2714 109.423 109.6369 106.3488 111.5593 110.2592 105.3221 109.372 110.6873 109.5738 110.9178 111.0832 111.4672 107.594 107.8299 107.7799 111.4954 110.933 110.8756 107.8359 107.9269 107.614 122.766 111.8141 125.4006 117.7711 121.8971 120.3305 120.2179 118.7705 121.0114 120.0056 119.3448 120.6487 118.4027 122.0169 119.5804 118.5763 121.9172 119.5064 118.767 118.7669 122.4661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 19 19 19 16 16 5 5 6 6 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 1 1 9 9 10 10 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 2 2 2 8 8 8 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 3 3 4 4 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 1 1 1 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 16 16 16 19 19 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 10 13 13 39 40 4 20 23 24 23 24 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 2 16 2 16 2 16 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 3 39 40 3 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 21 22 21 22 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 7 24 7 24 7 23 7 124.8272 -115.0345 4.5146 -78.4168 43.3192 161.4445 -6.6911 174.827 -0.1345 179.9485 179.9256 0.0086 -62.8409 172.2943 57.4996 178.5081 53.6433 -61.1515 55.6426 -69.2222 175.983 64.1275 -171.2337 -56.4436 -177.6017 -52.9629 61.8272 -54.1955 70.4433 -174.7667 -2.5971 178.1908 -120.8628 59.9251 115.8897 -63.3224 173.4534 -64.6343 51.9157 -62.1034 59.8089 176.3589 54.8736 176.7859 -66.6641 -173.9033 64.2648 -52.7638 61.8253 -60.0066 -177.0352 -55.3209 -177.1529 65.8186 179.4822 -58.6486 57.235 56.5924 178.4616 -65.6549 -59.6493 62.2199 178.1034 -179.4365 -57.5573 58.4896 -56.5986 65.2807 -178.6724 59.8761 -178.2446 -62.1978 2.5457 -119.7021 119.4758 -178.252 59.5003 -61.3218 59.3964 -60.2186 179.5645 -62.1516 178.2334 58.0165 -178.361 62.024 -58.1929 179.7949 -60.0002 59.5136 57.9391 178.144 -62.3422 -58.3381 61.8668 -178.6194 175.3461 -5.0768 -3.0878 176.4894 179.8957 0.0509 0.3116 -179.5332 -179.8457 -0.1941 -0.2791 179.3725 -0.0833 179.9621 179.758 -0.1966 0.0207 179.8961 -179.6263 0.2491 179.9047 -0.1815 -0.1396 179.7742 -179.8732 0.213 0.2484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.19569999999976 AuxInfo=1/0/N:17,18,14,15,11,12,21,22,23,24,9,10,16,20,25,13,19,8,7,2,4,1,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:50OO1OO1O1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s8;s9;s10;s2s8;s11;s12;s3s13;s14;s15;s3s4;s19;s20;s20;s21;s22;s7s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.635029 0.000000 4.832750 2.693693 0.000000 5.286284 3.422374 2.265696 0.000000 11.261727 8.648740 7.164826 7.057184 0.000000 10.708938 8.085123 6.816820 7.328373 2.164314 0.000000 10.407205 7.774099 6.358167 6.557145 1.218993 1.218799 0.000000 1.430325 2.398275 3.852127 4.312230 10.668201 10.252723 9.859789 0.000000 2.349932 3.539850 4.448987 5.340608 11.548849 11.014125 10.690142 1.538158 0.000000 2.423693 3.349710 4.441843 4.132934 10.989573 10.867177 10.319123 1.541532 2.553394 0.000000 2.868057 3.696355 4.638961 6.053088 11.542486 10.731188 10.574135 2.552958 1.533447 3.924160 0.000000 3.157186 3.282497 4.388467 3.404380 10.165123 10.233370 9.594518 2.577287 3.921942 1.532580 5.118898 0.000000 2.409995 1.206436 2.428383 3.225938 9.161038 8.706508 8.326009 1.550272 2.569250 2.536937 3.023305 2.871480 0.000000 4.236672 5.204752 5.790797 7.315384 12.676863 11.799245 11.691588 3.911741 2.534454 5.086956 1.534192 6.427249 4.470548 0.000000 4.419928 4.801070 5.677380 4.273416 10.986755 11.295748 10.550649 3.921193 5.083701 2.531599 6.427321 1.535648 4.381397 7.617285 0.000000 3.800301 2.402806 1.446765 2.688975 8.585833 8.246012 7.795742 2.612308 3.077380 3.233928 3.523023 3.576783 1.521478 4.682256 4.902190 0.000000 5.202823 5.882089 6.447224 8.241157 12.914537 11.804425 11.852510 5.082349 3.892582 6.411877 2.529940 7.647041 5.374471 1.526640 8.934262 5.584401 0.000000 5.491467 5.387073 6.158824 4.352726 10.454601 10.969838 10.147362 5.102523 6.406896 3.889110 7.647450 2.529247 5.229721 8.931914 1.526670 5.706878 10.175214 0.000000 5.413556 3.164337 1.384324 1.207775 6.391807 6.403262 5.744427 4.487973 5.375852 4.706211 5.789813 4.204127 3.118086 7.025287 5.291647 2.411790 7.763190 5.449148 0.000000 6.585016 4.084142 2.344245 2.435973 4.936585 4.937782 4.256200 5.805856 6.675231 6.137022 6.875848 5.538079 4.331501 8.086783 6.586121 3.694409 8.625324 6.521359 1.488506 0.000000 7.731995 5.303971 3.599682 2.963561 4.128045 4.726555 3.769091 6.925120 7.857023 7.026808 8.185487 6.234595 5.530640 9.389115 7.038211 4.855306 9.983818 6.716856 2.483565 1.403742 0.000000 6.784209 4.177536 2.726402 3.626724 4.726547 4.131113 3.770210 6.172129 6.932335 6.804507 6.822901 6.355569 4.623810 7.990581 7.566692 4.132345 8.285360 7.584830 2.510970 1.401775 2.442743 0.000000 8.890169 6.358667 4.728295 4.343967 2.734169 3.575393 2.492049 8.168896 9.085498 8.359659 9.280271 7.545579 6.716872 10.464069 8.351286 6.080427 10.923234 7.928499 3.768485 2.418982 1.395229 2.816386 0.000000 8.077947 5.452641 4.102463 4.823122 3.574739 2.735693 2.491930 7.540521 8.298037 8.174320 8.101874 7.646951 5.991378 9.227875 8.803254 5.520281 9.393150 8.678511 3.787870 2.418776 2.816419 1.396823 2.449392 0.000000 9.025733 6.403485 4.908551 5.090740 2.317300 2.317546 1.488310 8.419041 9.261554 8.848245 9.226179 8.152243 6.893194 10.375133 9.133886 6.338506 10.642090 8.814735 4.256150 2.767894 2.410299 2.410408 1.402447 1.401100 0.000000 3.325747 4.044010 4.268787 5.138321 11.429019 11.004455 10.619350 2.186120 1.104371 2.776683 2.187764 4.132872 2.904312 2.789117 5.172319 2.852063 4.206385 6.508797 5.203960 6.544186 7.655824 6.913867 8.915950 8.287463 9.175803 0.000000 2.551149 4.395776 5.519092 6.207635 12.594925 12.084683 11.750776 2.155515 1.112800 2.769245 2.165915 4.252806 3.508363 2.747003 5.194038 4.126101 4.170257 6.617012 6.365402 7.702907 8.847041 7.999544 10.101647 9.367665 10.316012 1.770555 0.000000 3.351876 4.011797 4.447174 4.117850 11.100292 11.073312 10.473264 2.189252 2.679970 1.105589 4.152278 2.173645 2.995845 5.104120 2.817931 3.170482 6.514654 4.208810 4.738163 6.222333 7.043910 6.991615 8.415806 8.373339 8.986109 2.448258 2.918844 0.000000 2.512973 4.160819 5.523888 5.196949 12.036040 11.895223 11.364037 2.150190 2.872024 1.112682 4.255634 2.171607 3.458063 5.280376 2.698023 4.284106 6.642217 4.145919 5.800669 7.215051 8.093186 7.850822 9.419009 9.212104 9.902324 3.247809 2.640533 1.767909 0.000000 3.301105 3.255653 3.833711 5.535050 10.584608 9.711019 9.590400 2.824018 2.188598 4.254780 1.105463 5.237296 2.681669 2.174957 6.649061 2.945766 2.747173 7.736958 5.083785 6.037134 7.383723 5.870252 8.407584 7.112942 8.272659 2.570359 3.096476 4.450372 4.818366 0.000000 2.475569 3.651324 5.164246 6.492204 11.812947 10.911961 10.813850 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4.892293 7.390009 7.353299 3.802987 3.828985 8.923077 8.805391 2.527964 2.529360 9.956173 9.885584 6.703403 7.534039 5.941054 1.787032 1.786850 0.000000 6.386294 6.841358 7.525166 5.751324 12.038586 12.899416 11.869911 6.115210 7.330568 4.762227 8.692016 3.534844 6.454811 9.891981 2.203597 6.773681 11.240322 1.105467 6.953260 8.139607 8.122129 9.441108 9.400616 10.567410 10.524652 7.384384 7.355552 4.958249 4.897443 8.922297 8.796805 3.798191 3.827057 9.883576 9.960884 2.526458 2.532051 6.595703 5.960456 7.592615 11.374287 11.445536 12.090251 0.000000 5.264143 5.742366 6.971711 5.282381 11.422155 12.197750 11.210237 5.323527 6.717654 4.272553 7.909659 2.836193 5.618107 9.231482 2.197034 6.279188 10.457861 1.106176 6.402000 7.537202 7.566628 8.776876 8.818652 9.882260 9.876660 7.016087 6.780351 4.829766 4.458074 8.135191 7.819588 3.138015 2.627962 9.240716 9.482231 3.106651 2.546619 5.309250 5.707150 7.181411 10.442384 10.661503 11.380503 1.787393 0.000000 5.731134 5.546690 6.062576 4.098767 10.266368 11.122961 10.088768 5.364013 6.726914 4.263138 7.939216 2.831434 5.306447 9.270739 2.196201 5.547085 10.506760 1.106038 5.325263 6.424065 6.352113 7.753981 7.623885 8.832274 8.750468 6.784833 7.008385 4.467476 4.780177 7.971287 8.051706 2.585221 3.177413 9.448471 9.352552 2.545803 3.107677 5.727779 4.802469 6.494940 10.642445 10.560545 11.434588 1.788316 1.785328 0.000000 7.431994 5.166772 4.040601 2.549972 4.856350 5.784146 4.675100 6.810810 7.941864 6.824435 8.378130 6.040795 5.494453 9.744679 6.730499 5.019227 10.424896 6.462517 2.665690 2.169528 1.094219 3.443692 2.181755 3.933423 3.425150 7.859211 8.847225 6.781211 7.890301 7.693421 8.596512 4.937757 6.354170 10.473209 9.743321 6.733605 7.808475 6.886418 4.909012 5.934988 10.634976 9.915871 11.428620 7.236148 6.759162 5.469003 0.000000 6.717361 4.232200 2.401841 4.011514 5.781202 4.849796 4.670944 5.972297 6.377228 6.809356 6.073913 6.947134 4.483344 7.095870 8.193823 3.776005 7.288947 8.695894 2.760674 2.174014 3.446072 1.092384 3.935871 2.177379 3.423275 6.256913 7.478005 6.689696 7.838717 5.036736 6.432454 6.093296 7.261953 8.091727 7.050851 8.150142 9.055746 6.214645 4.506458 3.988089 7.605236 6.482092 8.191320 9.658914 8.979793 8.052299 4.334309 0.000000 9.561241 7.071075 5.835744 4.982007 2.426517 3.972520 2.691810 9.034017 10.068839 9.249270 10.245692 8.518375 7.596036 11.552964 9.259571 7.097874 11.985520 8.905115 4.682365 3.453180 2.191024 3.935917 1.092722 3.453898 2.170809 10.003849 11.044907 9.219005 10.324909 9.412952 10.415070 7.426421 8.730780 12.390172 11.567160 9.280805 10.329269 8.890037 7.183165 7.869248 12.157128 11.314892 12.975470 9.647784 9.109105 7.888054 2.549267 5.028225 0.000000 9.010243 6.413497 4.840702 5.860703 3.970897 2.425231 2.690236 8.412902 8.879638 9.231358 8.458792 9.177147 6.893189 9.419537 10.366049 6.273575 9.379452 10.632169 4.731312 3.451254 3.931812 2.191013 3.453445 1.092761 2.169788 8.793747 9.974562 9.145063 10.278669 7.394381 8.707918 8.234089 9.406006 10.447626 9.404520 10.348545 11.295508 8.374000 6.907642 6.520115 9.612698 8.462047 10.232710 11.571211 10.854216 9.851603 5.025852 2.541890 4.335446 0.000000 0.2766590 0.0877254 0.0696368 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= 278 278 280 280 280 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 20100 NPrTT= 102075 LenC2= 15656 LenP2D= 47171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.14D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 278 278 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1204.69882614303 -1204.81850980872 -0.119683665693 -1197.52523167690 7.293278131821 -1204.96244671471 -7.437215037805 -1203.24554731297 1.716899401735 -1205.34605040076 -2.100503087785 -1205.37283370666 -0.026783305899 -1205.38658301254 -0.013749305882 -1205.38861432622 -0.002031313682 -1205.38921188077 -0.000597554555 -1205.38941675775 -0.000204876971 -1205.38942083704 -0.000004079291 -1205.38941144476 0.000009392271 -1205.38941716077 -0.000005716002 -1205.38941607428 0.000001086487 -1205.38941798441 -0.000001910129 -1205.38941848568 -0.000000501269 -1205.38941853753 -0.000000051850 -1205.38941854043 -0.000000002904 -1205.38941854050 -0.000000000067 -1205.38941854053 -0.000000000035 -1205.38941854 21 1.201090645494e+03 -7.198409429519e+03 2.600373325719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62375458e+00 -3.12684511e-01 -1.15531298e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011737322 0.003319996 0.022244751 0.039453027 0.015655125 0.060529475 0.009024846 -0.016102126 0.003090373 -0.024733101 0.060125867 -0.023203587 0.059546422 0.063565828 -0.041929356 0.023477244 -0.069870549 0.062613296 -0.069297747 0.005331094 -0.017294479 -0.000538723 -0.004062442 -0.007310964 -0.002875432 -0.000725891 -0.000597316 -0.004025843 0.003451962 -0.006114856 -0.006011646 0.000659178 0.004315743 0.002473600 0.001197362 -0.002988757 -0.045261210 -0.013192241 -0.058513817 -0.000294446 -0.000037076 -0.000296309 -0.000649837 0.000227269 0.000742121 0.002506929 -0.008506808 -0.008827710 -0.002766282 -0.005902100 0.000161485 0.001013817 0.005559891 -0.002263215 0.028103803 -0.047345959 0.019079217 -0.010796119 0.006202691 -0.004972397 -0.001048041 0.007671494 -0.004252113 -0.004565550 -0.009786607 0.005965808 0.011239135 0.008329351 -0.005040423 0.004891015 -0.009266004 0.008954367 -0.006522809 0.000972886 -0.002112790 0.002170706 -0.000436688 -0.002322400 0.003682815 0.001300861 0.000402908 0.002219807 -0.000518752 -0.002645877 0.003052619 -0.003095712 0.001061945 0.002994006 -0.001956670 -0.001697413 -0.000070524 -0.000136774 -0.004420685 -0.003715299 0.001595205 0.000423205 -0.001274883 0.001193363 0.001597263 0.000016539 0.001267215 0.000586285 0.000935624 0.000128714 -0.001689126 0.000416984 -0.001281838 -0.001002312 -0.000954591 -0.000717911 0.000895923 0.003692525 -0.000505825 0.000240795 -0.003175158 -0.001008133 0.002446689 -0.006714415 0.005174704 0.000689593 -0.001420307 0.001743826 0.005655333 0.006859087 -0.000708195 -0.001032187 -0.002987004 -0.005713191 -0.001795152 -0.001976893 0.006191360 -0.002673620 0.000048454 0.000465746 0.006700341 0.004832652 -0.002098913 -0.002312106 -0.000864465 -0.000410764 0.000374882 0.001356798 0.002073566 -0.001451002 -0.000329372 -0.002101061 0.001441365 0.000598566 0.002083679 -0.001453193 0.069870549 0.017498069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.41851286558 -1205.41855084471 -0.000037979128 -1205.41855100219 -0.000000157488 -1205.41855075064 0.000000251553 -1205.41855108075 -0.000000330109 -1205.41855114092 -0.000000060170 -1205.41855114204 -0.000000001119 -1205.41855114209 -0.000000000051 -1205.41855114204 0.000000000047 -1205.41855114 9 1.199690121851e+03 -7.116590874350e+03 2.560360195377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13233 0.85943 0.94052 0.93431 1.13591 1.33271 0.97402 0.40086 0.52842 0.24175 1.13256 0.85910 0.97672 0.88093 1.27003 0.97517 1.11590 0.37905 0.35320 0.26512 1.13239 0.85927 0.94919 0.90486 1.00206 1.15224 1.26521 0.21456 0.32312 0.46295 1.13253 0.85914 0.97522 0.86295 1.25420 1.09532 1.02593 0.39429 0.26344 0.37425 1.13277 0.85881 0.99247 0.93116 1.19580 1.03333 1.05447 0.35775 0.26974 0.37230 1.13277 0.85881 0.99244 0.93079 1.31654 0.93228 1.03499 0.42322 0.21561 0.36185 1.15967 0.83046 0.89549 0.64583 1.00234 0.94303 0.96178 0.18059 0.05023 0.30238 1.17447 0.81378 0.73731 0.53299 0.85170 0.89858 0.75884 -0.00163 0.04509 -0.07199 1.17431 0.81412 0.72345 0.65146 0.90906 0.85255 0.89468 0.22800 0.04651 0.15334 1.17432 0.81411 0.72362 0.65103 0.91533 0.85713 0.88055 0.22693 0.06396 0.13704 1.17428 0.81421 0.72201 0.62715 0.89164 0.85860 0.91010 0.14350 0.04270 0.17633 1.17427 0.81419 0.72010 0.63890 0.90696 0.84849 0.91061 0.15499 0.03522 0.16647 1.17468 0.81371 0.79474 0.40499 0.92970 0.65175 0.85686 0.06701 0.16260 0.04761 1.17430 0.81427 0.72357 0.61415 0.89783 0.85689 0.89567 0.17259 0.05241 0.15081 1.17431 0.81427 0.72372 0.61384 0.89851 0.85622 0.89472 0.16667 0.04647 0.16385 1.17433 0.81406 0.74312 0.66468 0.69131 0.99023 0.93707 0.04646 0.21773 0.14249 1.17426 0.81436 0.72465 0.68668 0.91327 0.88475 0.90285 0.22134 0.17069 0.20470 1.17426 0.81436 0.72466 0.68715 0.90819 0.87775 0.91501 0.21198 0.16106 0.22594 1.17461 0.81383 0.80693 0.22690 0.89992 0.80931 0.74036 0.05769 0.09044 0.16047 1.17436 0.81386 0.75696 0.48875 0.88502 0.93132 0.78725 -0.05606 -0.23092 0.20498 1.17440 0.81400 0.75509 0.57416 0.91188 0.95030 0.74408 0.04171 0.14170 0.21130 1.17440 0.81397 0.75464 0.58373 0.92821 0.93591 0.74223 0.06100 0.11097 0.20014 1.17438 0.81403 0.75524 0.56823 0.93732 0.92892 0.74994 0.11229 0.10628 0.20405 1.17438 0.81404 0.75545 0.56036 0.91584 0.94624 0.75377 0.07515 0.13665 0.21157 1.17444 0.81398 0.77283 0.36064 0.77762 0.95677 0.82638 -0.05882 -0.21595 0.20283 0.51376 0.29672 0.50999 0.25891 0.51345 0.30086 0.51017 0.26262 0.51500 0.30396 0.51034 0.25398 0.51260 0.26472 0.51122 0.26814 0.51359 0.28352 0.51440 0.29694 0.51442 0.29662 0.51395 0.28872 0.47055 0.16431 0.50303 0.22412 0.50844 0.22109 0.51056 0.27296 0.51086 0.28046 0.51118 0.27045 0.51144 0.27406 0.51079 0.27618 0.51035 0.27146 0.50827 0.21072 0.50968 0.20878 0.50558 0.20194 0.50570 0.20352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.480242 -0.207764 -0.265840 -0.237269 -0.198606 -0.199307 0.028199 0.260848 -0.447467 -0.444023 -0.360518 -0.370186 0.096345 -0.352495 -0.352573 -0.421485 -0.697543 -0.700378 0.219564 0.244469 -0.318608 -0.305203 -0.350679 -0.343437 0.389284 0.189525 0.231099 0.185692 0.227206 0.181041 0.235681 0.222680 0.220633 0.202890 0.188655 0.188968 0.197330 0.365136 0.272852 0.270471 0.216482 0.208675 0.218367 0.214496 0.213032 0.218192 0.281013 0.281543 0.292478 0.290779 0.00000 -1.76605232e+00 -5.46480155e-01 -1.29917019e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4889 -1.3890 -3.3022 5.7431 -189.6058 -145.4708 -151.1781 7.9397 1.8663 1.2180 -27.5209 16.6141 10.9068 7.9397 1.8663 1.2180 -284.4687 -14.4577 1.6498 23.0155 13.3178 -82.7906 30.5138 -3.2329 0.3107 3.9300 -17530.3139 -4684.1555 -703.4114 37.8205 -363.4648 -180.2866 424.0729 -101.7657 422.5799 -3099.8671 -2531.6072 -910.7960 140.8302 -52.4592 -69.7781 0 -1205.4185511 5.176E-9 4.762E-6 -20.4611344,12.3521802,8.1089542,5.9029631,1.3875732,0.9055556 C01 [X(C18H25N1O6)] -1.7660523 -0.5464802 -1.2991702 @ 0.000003203 -0.000001693 0.000004099 -0.000000119 0.000002252 0.000006683 -0.000010428 -0.000005505 0.000010217 -0.000001297 -0.000002173 -0.000001737 0.000002816 0.000001601 -0.000002270 0.000000657 -0.000001814 -0.000001875 0.000014262 -0.000001935 0.000004391 0.000001754 0.000001388 0.000002562 0.000000384 -0.000004316 -0.000007856 0.000000661 0.000010320 -0.000010719 0.000002235 0.000001980 0.000007695 -0.000006070 -0.000005185 -0.000009103 0.000011572 0.000006517 -0.000010109 -0.000001553 -0.000002694 0.000001614 -0.000000810 -0.000001977 0.000000453 -0.000006970 -0.000018079 -0.000006103 -0.000000439 -0.000002296 0.000003860 0.000001752 0.000004895 -0.000002617 0.000012212 0.000012385 0.000000862 -0.000002175 -0.000002739 -0.000004470 -0.000003459 -0.000000109 -0.000001194 -0.000005797 -0.000000352 -0.000002110 0.000008819 0.000002799 -0.000000404 0.000011365 -0.000003052 0.000002333 -0.000024225 0.000001298 -0.000006843 0.000001544 0.000002282 0.000000278 0.000002758 0.000001438 -0.000000597 0.000001247 0.000001155 0.000004893 -0.000001973 -0.000000716 0.000005306 -0.000003956 -0.000001342 0.000001539 -0.000001679 -0.000000778 0.000002065 0.000000433 0.000002354 -0.000000401 0.000000813 -0.000000916 0.000002632 0.000000987 0.000001147 0.000002849 -0.000000048 0.000001867 0.000002185 -0.000001116 -0.000000930 -0.000000861 0.000000936 -0.000000039 -0.000000789 -0.000002937 -0.000001742 0.000002011 -0.000000710 0.000005029 0.000006136 -0.000002394 0.000000549 -0.000003318 0.000000536 0.000000521 0.000001764 0.000000097 0.000000538 0.000001768 0.000000016 0.000000403 0.000003044 0.000000337 -0.000001208 -0.000000634 -0.000000158 -0.000000510 -0.000001029 -0.000000612 -0.000000654 -0.000000998 -0.000000208 -0.000000118 -0.000002191 -0.000000506 0.000000872 -0.000000101 -0.000000629 -0.000001973 -0.000001533 -0.000001131 0.000001255 -0.000001374 326.19569999999976 AuxInfo=1/0/N:17,18,14,15,11,12,21,22,23,24,9,10,16,20,25,13,19,8,7,2,4,1,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:50OO1OO1O1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s8;s9;s10;s2s8;s11;s12;s3s13;s14;s15;s3s4;s19;s20;s20;s21;s22;s7s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000229240 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H25NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:17,18,14,15,11,12,21,22,23,24,9,10,16,20,25,13,19,8,7,2,4,1,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:50OO1OO1O1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s8;s9;s10;s2s8;s11;s12;s3s13;s14;s15;s3s4;s19;s20;s20;s21;s22;s7s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6416.inp" -scrdir="/scratch/" chk=000229240-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000047 0.084757 0.024261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.1219906200 300 700 300 94 94 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 0 326.19569999999976 AuxInfo=1/0/N:17,18,14,15,11,12,21,22,23,24,9,10,16,20,25,13,19,8,7,2,4,1,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:50OO1OO1O1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s8;s9;s10;s2s8;s11;s12;s3s13;s14;s15;s3s4;s19;s20;s20;s21;s22;s7s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.656042 0.000000 4.909877 2.745894 0.000000 5.229320 3.305214 2.333291 0.000000 11.279931 8.662042 7.336827 7.063928 0.000000 11.038105 8.387901 6.945466 7.410222 2.281104 0.000000 10.528744 7.877674 6.459190 6.553435 1.290183 1.290224 0.000000 1.464015 2.435443 3.906811 4.400659 10.790993 10.523092 10.006756 0.000000 2.443812 3.525234 4.476596 5.517105 11.665350 11.145268 10.768838 1.558386 0.000000 2.456327 3.479894 4.501388 4.333737 11.229674 11.221608 10.567442 1.561807 2.569001 0.000000 3.021275 3.659504 4.672696 6.167734 11.577906 10.791375 10.578585 2.607490 1.543429 3.972471 0.000000 3.052688 3.566396 4.705172 3.772790 10.652390 10.936144 10.142767 2.613304 3.973477 1.544048 5.216626 0.000000 2.437195 1.258717 2.480704 3.219961 9.275305 8.981469 8.468730 1.543551 2.558156 2.546545 3.056117 3.029620 0.000000 4.377981 5.186386 5.869478 7.528941 12.769579 11.811540 11.707417 3.974802 2.567911 5.134023 1.545596 6.521622 4.529301 0.000000 4.408499 5.090563 5.907788 4.646522 11.524027 12.009251 11.127297 3.977864 5.131139 2.564549 6.518299 1.545767 4.502193 7.690941 0.000000 3.864206 2.439062 1.467672 2.724870 8.745814 8.407649 7.906409 2.637581 3.155793 3.171318 3.679626 3.692336 1.532083 4.897889 4.910775 0.000000 5.385117 5.874436 6.543318 8.419457 12.945978 11.759841 11.813613 5.177362 3.947992 6.494039 2.572232 7.785411 5.471025 1.543699 9.053581 5.843699 0.000000 5.422249 5.759921 6.583985 4.857857 11.257392 12.019771 11.026751 5.181282 6.491862 3.944601 7.783224 2.570109 5.439287 9.054254 1.543738 5.853708 10.348593 0.000000 5.416902 3.111108 1.403586 1.253134 6.467424 6.486151 5.772473 4.559127 5.459553 4.865338 5.822029 4.613142 3.134950 7.125117 5.672620 2.425024 7.838418 6.029241 0.000000 6.627757 4.092481 2.398366 2.441767 5.016111 5.015543 4.281302 5.899199 6.743100 6.325884 6.881374 6.007166 4.397566 8.139845 7.047703 3.744243 8.643972 7.232169 1.491921 0.000000 7.539214 5.070570 3.700275 2.889349 4.178675 4.803245 3.780168 6.901725 7.904420 7.135609 8.152816 6.540384 5.463530 9.466859 7.397638 4.913161 10.009864 7.289677 2.492723 1.419344 0.000000 7.143252 4.547381 2.767280 3.709245 4.805851 4.180070 3.782398 6.439953 7.047854 7.121631 6.890629 7.027737 4.905545 8.012544 8.188088 4.227752 8.280746 8.502504 2.544966 1.419047 2.462201 0.000000 8.763901 6.210828 4.846865 4.294589 2.773320 3.652531 2.497144 8.190147 9.145661 8.509827 9.257415 7.915563 6.711123 10.532256 8.775062 6.168708 10.934651 8.590468 3.793659 2.449650 1.406161 2.843675 0.000000 8.423769 5.788762 4.173813 4.886695 3.652099 2.773505 2.496902 7.802880 8.412373 8.498272 8.161379 8.325097 6.262566 9.239614 9.454857 5.634921 9.368348 9.646668 3.827695 2.447725 2.839556 1.407255 2.475816 0.000000 9.132864 6.491063 5.005616 5.091694 2.382675 2.382904 1.488957 8.558611 9.342935 9.087837 9.235585 8.688038 7.024261 10.405849 9.688402 6.441328 10.623222 9.660490 4.283600 2.792348 2.421012 2.423894 1.412336 1.412054 0.000000 3.404717 4.033099 4.277701 5.402831 11.606536 11.078783 10.702618 2.197090 1.109698 2.758059 2.194144 4.210084 2.879600 2.845461 5.205107 2.909305 4.273068 6.618204 5.326832 6.635833 7.817731 6.941492 9.071123 8.323821 9.266527 0.000000 2.613646 4.376642 5.539200 6.379735 12.702921 12.227743 11.831320 2.146277 1.107191 2.760115 2.174710 4.213476 3.481243 2.766108 5.178176 4.174680 4.216443 6.601943 6.447902 7.771874 8.882506 8.130734 10.151064 9.496766 10.399215 1.777898 0.000000 3.412375 4.000629 4.310644 4.245760 11.194322 11.162208 10.516872 2.198870 2.752240 1.109791 4.209648 2.192176 2.874651 5.207802 2.835828 2.932101 6.623415 4.263622 4.748137 6.236349 7.078323 7.022564 8.463120 8.416602 9.028114 2.475428 3.046749 0.000000 2.616743 4.336578 5.559883 5.422090 12.314515 12.293788 11.652341 2.146645 2.763682 1.107387 4.209503 2.178228 3.471248 5.180140 2.768586 4.188580 6.600174 4.218252 5.968979 7.423435 8.226163 8.192366 9.598550 9.569742 10.176358 3.063125 2.492051 1.779618 0.000000 3.497467 3.260247 3.869988 5.641358 10.626681 9.750335 9.587676 2.911767 2.196233 4.323486 1.111471 5.418902 2.763057 2.175794 6.796475 3.136126 2.782256 7.969376 5.105679 6.031561 7.358887 5.906095 8.392057 7.144783 8.273324 2.543962 3.102848 4.455758 4.803793 0.000000 2.619067 3.559327 5.156765 6.481950 11.728940 10.971755 10.755308 2.779280 2.165985 4.241435 1.106502 5.317275 3.283272 2.183051 6.680604 4.263459 2.817667 7.849100 6.175281 7.175086 8.384976 7.194822 9.456197 8.412739 9.443847 3.094100 2.534692 4.731206 4.392105 1.777941 0.000000 3.526301 3.154429 3.909329 2.687218 9.577211 9.918279 9.090737 2.914941 4.318500 2.196265 5.416633 1.109452 2.732057 6.795968 2.174956 3.148378 7.969862 2.779380 3.610062 4.974902 5.449114 6.072115 6.829948 7.339337 7.638300 4.446377 4.801435 2.542937 3.104523 5.390287 5.577771 0.000000 2.664441 3.470175 5.190273 4.283871 10.821365 11.114600 10.329954 2.793877 4.253881 2.168738 5.326796 1.107136 3.265932 6.692860 2.180422 4.279956 7.858808 2.813101 5.060964 6.348129 6.837391 7.328087 8.154938 8.572799 8.913022 4.741859 4.410291 3.094899 2.535031 5.587571 5.194744 1.780215 0.000000 4.434256 5.766497 6.707081 8.163269 13.703508 12.823195 12.673918 4.216564 2.794336 5.213882 2.175706 6.643001 5.085793 1.108886 7.698765 5.602950 2.181396 9.104018 7.892564 8.994273 10.277349 8.967536 11.395668 10.223486 11.346401 3.184946 2.532825 5.364083 5.021890 3.089191 2.522159 7.086506 6.756385 0.000000 4.992859 5.590152 5.777139 7.503199 12.788126 11.818141 11.717357 4.286150 2.792128 5.249097 2.183491 6.697588 4.759688 1.109790 7.765111 4.790880 2.181934 9.177164 7.084948 8.116900 9.462094 7.984969 10.537489 9.226565 10.407133 2.615780 3.067210 5.085190 5.348952 2.544065 3.098265 6.917602 7.041108 1.775107 0.000000 5.015203 5.497703 5.812400 4.608508 11.545807 12.013745 11.137346 4.283891 5.238636 2.787655 6.688472 2.181654 4.729434 7.759437 1.109789 4.799614 9.172101 2.180411 5.622031 7.020895 7.393994 8.158271 8.783332 9.439560 9.689402 5.074786 5.336990 2.603411 3.072431 6.913507 7.023751 2.538906 3.095287 7.811582 7.674129 0.000000 4.467460 5.685194 6.743488 5.676618 12.574600 13.004066 12.151845 4.223948 5.217924 2.793152 6.644311 2.179888 5.066034 7.703991 1.109332 5.618113 9.107289 2.182832 6.639720 8.040894 8.450105 9.124455 9.828220 10.417168 10.706600 5.370511 5.026952 3.175611 2.537013 7.091682 6.748291 3.090923 2.523232 7.551886 7.822647 1.776326 0.000000 0.999023 2.035248 4.622751 4.896083 10.546581 10.321303 9.812081 2.006157 3.123385 3.067191 3.403023 3.306442 2.308410 4.862982 4.763584 3.839163 5.670948 5.559710 5.010341 6.085352 6.949559 6.575646 8.107830 7.787741 8.455851 4.037365 3.500461 3.997060 3.443242 3.620217 2.881144 3.529213 2.775281 5.068662 5.519979 5.428803 4.978188 0.000000 4.215752 3.144664 2.121698 2.456736 9.021776 8.907850 8.291289 2.897471 3.534700 2.840581 4.408621 3.214919 2.166745 5.560418 4.181207 1.106046 6.665856 5.127976 2.601879 4.043993 5.009570 4.783489 6.346404 6.168605 6.809547 3.122278 4.400051 2.348404 3.886474 4.046607 5.024438 2.634628 4.028955 6.143065 5.352401 3.898627 4.959095 4.315632 0.000000 4.224804 3.155582 2.055103 3.751144 9.345418 8.781929 8.414069 2.929638 2.860932 3.608509 3.200263 4.466266 2.180551 4.170480 5.628859 1.102073 5.099765 6.721452 3.295046 4.446367 5.717874 4.654116 6.888868 6.030154 6.992681 2.381782 3.913102 3.219435 4.476537 2.595948 4.004929 4.091244 5.074831 4.959119 3.900384 5.424981 6.218820 4.340768 1.804063 0.000000 5.217892 5.850546 6.926152 8.690574 13.098922 11.934185 11.986805 5.312107 4.272107 6.710510 2.833924 7.903185 5.641437 2.196675 9.222553 6.262715 1.106003 10.450262 8.136639 8.906360 10.228971 8.554066 11.128414 9.602451 10.823046 4.834763 4.456310 7.012358 6.767816 3.133889 2.628653 8.127851 7.820545 2.546645 3.107488 9.469284 9.235750 5.418956 7.126482 5.669357 0.000000 5.706102 5.679132 6.027701 8.073466 12.134477 10.842170 10.966424 5.371315 4.273934 6.741572 2.843098 7.952976 5.351116 2.199131 9.281908 5.547124 1.106482 10.518040 7.354351 8.016879 9.407545 7.513734 10.245274 8.528880 9.830249 4.481415 4.785042 6.803634 7.018659 2.598119 3.191258 7.983789 8.072711 3.108647 2.548826 9.359127 9.463173 5.848829 6.456797 4.768550 1.785319 0.000000 6.347131 6.954743 7.487429 9.400901 13.885213 12.621355 12.728317 6.110858 4.765128 7.332568 3.535894 8.694072 6.487142 2.203062 9.890828 6.766592 1.105277 11.239792 8.815886 9.618468 11.001301 9.212463 11.913904 10.275429 11.562265 4.970152 4.892293 7.390009 7.353299 3.802987 3.828985 8.923077 8.805391 2.527964 2.529360 9.956172 9.885584 6.703402 7.534039 5.941055 1.787032 1.786850 0.000000 6.386294 6.841358 7.525166 5.751324 12.038586 12.899415 11.869911 6.115210 7.330568 4.762227 8.692016 3.534844 6.454811 9.891982 2.203596 6.773681 11.240322 1.105467 6.953260 8.139607 8.122128 9.441107 9.400616 10.567410 10.524651 7.384383 7.355552 4.958248 4.897443 8.922297 8.796805 3.798191 3.827056 9.883575 9.960883 2.526457 2.532051 6.595703 5.960455 7.592614 11.374286 11.445535 12.090250 0.000000 5.264143 5.742367 6.971712 5.282381 11.422156 12.197750 11.210237 5.323527 6.717655 4.272554 7.909659 2.836194 5.618108 9.231482 2.197034 6.279188 10.457861 1.106176 6.402000 7.537202 7.566629 8.776877 8.818652 9.882261 9.876660 7.016087 6.780351 4.829766 4.458075 8.135191 7.819588 3.138016 2.627962 9.240715 9.482231 3.106651 2.546620 5.309250 5.707150 7.181411 10.442384 10.661503 11.380503 1.787393 0.000000 5.731134 5.546690 6.062577 4.098767 10.266368 11.122961 10.088768 5.364013 6.726915 4.263139 7.939216 2.831435 5.306448 9.270739 2.196201 5.547085 10.506760 1.106038 5.325263 6.424065 6.352113 7.753981 7.623885 8.832274 8.750468 6.784833 7.008385 4.467476 4.780178 7.971287 8.051706 2.585222 3.177413 9.448471 9.352552 2.545803 3.107677 5.727779 4.802469 6.494940 10.642445 10.560545 11.434588 1.788315 1.785328 0.000000 7.431993 5.166772 4.040601 2.549972 4.856351 5.784146 4.675100 6.810810 7.941864 6.824434 8.378130 6.040795 5.494453 9.744679 6.730499 5.019226 10.424896 6.462518 2.665690 2.169527 1.094219 3.443692 2.181755 3.933422 3.425150 7.859211 8.847225 6.781210 7.890301 7.693421 8.596512 4.937756 6.354170 10.473208 9.743321 6.733605 7.808475 6.886418 4.909012 5.934987 10.634976 9.915870 11.428620 7.236147 6.759163 5.469003 0.000000 6.717361 4.232200 2.401840 4.011514 5.781203 4.849797 4.670945 5.972297 6.377229 6.809356 6.073913 6.947134 4.483343 7.095870 8.193823 3.776004 7.288947 8.695894 2.760674 2.174014 3.446072 1.092384 3.935871 2.177379 3.423275 6.256913 7.478005 6.689696 7.838717 5.036736 6.432454 6.093296 7.261954 8.091728 7.050852 8.150142 9.055746 6.214645 4.506458 3.988089 7.605236 6.482092 8.191320 9.658914 8.979794 8.052300 4.334308 0.000000 9.561241 7.071075 5.835744 4.982007 2.426517 3.972519 2.691810 9.034016 10.068839 9.249269 10.245692 8.518375 7.596035 11.552964 9.259571 7.097873 11.985520 8.905115 4.682365 3.453179 2.191024 3.935917 1.092721 3.453898 2.170808 10.003848 11.044907 9.219004 10.324909 9.412952 10.415070 7.426421 8.730780 12.390172 11.567160 9.280805 10.329268 8.890037 7.183165 7.869247 12.157127 11.314892 12.975469 9.647783 9.109105 7.888054 2.549267 5.028224 0.000000 9.010243 6.413497 4.840702 5.860703 3.970897 2.425232 2.690236 8.412902 8.879638 9.231358 8.458792 9.177147 6.893189 9.419537 10.366049 6.273574 9.379452 10.632168 4.731312 3.451254 3.931812 2.191013 3.453445 1.092761 2.169788 8.793747 9.974563 9.145063 10.278669 7.394381 8.707918 8.234089 9.406007 10.447626 9.404521 10.348545 11.295508 8.374000 6.907643 6.520115 9.612698 8.462047 10.232711 11.571210 10.854216 9.851603 5.025852 2.541890 4.335446 0.000000 C18H25NO6 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 0 326.19569999999976 AuxInfo=1/0/N:17,18,14,15,11,12,21,22,23,24,9,10,16,20,25,13,19,8,7,2,4,1,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1,23.1,24.1/rA:50OO1OO1O1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s8;s9;s10;s2s8;s11;s12;s3s13;s14;s15;s3s4;s19;s20;s20;s21;s22;s7s23s24;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2766591 0.0877254 0.0696368 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= 20100 NPrTT= 102075 LenC2= 15656 LenP2D= 47171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.14D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 278 278 279 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1204.71286599507 -1204.82915047172 -0.116284476653 -1199.13208572577 5.697064745951 -1204.96898112393 -5.836895398160 -1203.42853496876 1.540446155173 -1205.37203215393 -1.943497185170 -1205.39833647787 -0.026304323937 -1205.41396850253 -0.015632024661 -1205.41562703885 -0.001658536326 -1205.41802048396 -0.002393445106 -1205.41840768468 -0.000387200724 -1205.41843234806 -0.000024663373 -1205.41851809654 -0.000085748483 -1205.41851541008 0.000002686458 -1205.41852405507 -0.000008644993 -1205.41852517560 -0.000001120526 -1205.41852747888 -0.000002303282 -1205.41852842350 -0.000000944618 -1205.41852845834 -0.000000034842 -1205.41852845955 -0.000000001206 -1205.41852845979 -0.000000000244 -1205.41852845988 -0.000000000090 -1205.41852846 22 1.199690195694e+03 -7.116591018290e+03 2.560360303516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 939523292 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= 640000000 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= 1.94D-14 1.00D-09 XBig12= 5.62D+02 1.64D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 8.66D+02 7.25D+00. 150 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.87D+00 1.34D-01. 150 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.37D-03 4.52D-03. 93 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.78D-07 3.88D-05. 13 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.71D-11 7.89D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 5.56D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 708 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.751 -5.083 242.910 19.932 2.225 147.337 503.551 -11.612 484.720 52.162 12.416 270.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6832.300S Fri Jan 5 20:13:51 2018 -18.83752 -18.81232 -18.81230 -18.79725 -18.78889 -18.75975 -14.22265 -10.05870 -10.02033 -9.99379 -9.99367 -9.98033 -9.96516 -9.95315 -9.95308 -9.95103 -9.95043 -9.91256 -9.90906 -9.89952 -9.89919 -9.89226 -9.89005 -9.88665 -9.87930 -1.12175 -1.04106 -0.99620 -0.96670 -0.96097 -0.93052 -0.83479 -0.76804 -0.75467 -0.72513 -0.72363 -0.71672 -0.69436 -0.66828 -0.65912 -0.62038 -0.59629 -0.58943 -0.56668 -0.56370 -0.54076 -0.52728 -0.52044 -0.51660 -0.49880 -0.49341 -0.48990 -0.48024 -0.46896 -0.45041 -0.43762 -0.43397 -0.42995 -0.42499 -0.42284 -0.41827 -0.41616 -0.40811 -0.40639 -0.39022 -0.38216 -0.37224 -0.37008 -0.36774 -0.36689 -0.36127 -0.35191 -0.34537 -0.33562 -0.33208 -0.32644 -0.31820 -0.30898 -0.30798 -0.30029 -0.29566 -0.28972 -0.28771 -0.28623 -0.28132 -0.28043 -0.27899 -0.27488 -0.26965 -0.26778 -0.25994 -0.24968 -0.24034 -0.22390 -0.15521 -0.10158 -0.09729 -0.07888 -0.02023 0.01161 0.03862 0.04520 0.07298 0.07458 0.07725 0.08045 0.09103 0.09276 0.09972 0.10628 0.10917 0.11474 0.11925 0.12600 0.12896 0.13173 0.13231 0.13705 0.14172 0.14535 0.14737 0.15015 0.15802 0.16165 0.16691 0.16738 0.17180 0.17471 0.17664 0.17910 0.18270 0.18503 0.18923 0.19095 0.19880 0.20243 0.20354 0.21378 0.21777 0.22019 0.22380 0.23392 0.23654 0.23952 0.24643 0.25072 0.25673 0.26427 0.27046 0.27166 0.27936 0.28106 0.28668 0.29526 0.29995 0.30086 0.30225 0.30666 0.31216 0.31774 0.31805 0.32692 0.32799 0.33407 0.34240 0.34276 0.35527 0.35686 0.36067 0.36837 0.37127 0.37746 0.38429 0.39068 0.39305 0.39894 0.40235 0.40406 0.41265 0.41900 0.42547 0.43783 0.45342 0.46152 0.46531 0.47178 0.47845 0.47923 0.49039 0.49835 0.49968 0.51124 0.51282 0.52519 0.53217 0.53556 0.54626 0.58221 0.58529 0.58801 0.59630 0.60488 0.61235 0.63080 0.64660 0.65955 0.66578 0.66831 0.67773 0.68862 0.70971 0.72655 0.73679 0.74521 0.77054 0.78256 0.79737 0.80293 0.81435 0.82427 0.85091 0.86513 0.87302 0.87891 0.87941 0.89330 0.89697 0.91811 0.91980 0.93097 0.93541 0.94482 0.95614 0.98229 0.98689 0.99831 1.01309 1.01734 1.02581 1.03148 1.04097 1.05933 1.07119 1.07632 1.07944 1.08602 1.09396 1.10497 1.11169 1.13103 1.13935 1.15648 1.16776 1.18049 1.18420 1.19821 1.20790 1.22036 1.24363 1.25422 1.27062 1.28821 1.31012 1.32253 1.33806 1.36746 1.42534 1.43870 1.53254 1.54158 1.67844 1.69798 1.73175 1.76287 1.81144 22.23387 22.40329 22.44915 22.51733 22.53425 22.54556 22.54720 22.56007 22.59076 22.61206 22.62180 22.62935 22.65573 22.66688 22.67988 22.68484 22.69144 22.73566 31.32960 41.43686 41.49811 41.51840 41.53632 41.54208 41.57744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.480193 -0.207749 -0.265773 -0.237243 -0.198601 -0.199302 0.028203 0.260463 -0.447156 -0.443912 -0.360595 -0.370296 0.096491 -0.352458 -0.352539 -0.421493 -0.697540 -0.700407 0.219332 0.244494 -0.318592 -0.305134 -0.350637 -0.343420 0.389192 0.189479 0.231056 0.185693 0.227177 0.181057 0.235684 0.222699 0.220693 0.202882 0.188649 0.188968 0.197324 0.365142 0.272877 0.270431 0.216479 0.208674 0.218359 0.214501 0.213048 0.218201 0.280998 0.281541 0.292463 0.290789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N C C C C C C C C C C C C C C C C C C -0.115051 -0.207749 -0.265773 -0.237243 -0.198601 -0.199302 0.028203 0.260463 -0.026621 -0.031041 0.056146 0.073097 0.096491 0.039073 0.033753 0.121816 -0.054028 -0.054658 0.219332 0.244494 -0.037594 -0.023594 -0.058174 -0.052631 0.389192 0.00000 -1.80423291e+00 -2.07798388e-01 -1.34424497e+00 3.10750826e+02 -5.08269354e+00 2.42909909e+02 1.99316165e+01 2.22534150e+00 1.47336515e+02 -8.2080 -3.8396 -0.0005 0.0001 0.0006 3.7203 9.8595 20.2712 24.7714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5603 20.1697 24.6664 33.5553 44.7389 54.0786 55.8926 61.7207 69.8347 70.3385 81.9615 96.3731 104.4328 114.2928 135.6628 151.8102 178.4971 194.4587 222.2547 222.7734 226.9794 235.8075 240.9747 258.4402 277.1469 290.2596 301.7487 341.5372 357.7281 387.2914 408.8436 422.8463 435.0554 445.5065 458.9522 464.1001 481.0881 501.7958 519.3523 606.8855 622.7575 640.4081 651.3591 681.7599 684.2424 727.2250 732.6155 752.3850 763.3069 777.1669 780.7473 787.3640 798.5203 863.3072 876.9424 888.1416 892.1251 895.0163 911.7801 933.0155 960.8391 971.6040 998.4760 1004.0914 1005.8915 1010.5579 1022.3702 1041.1193 1051.3718 1057.3176 1076.1993 1084.1635 1087.3588 1089.5240 1095.3122 1110.7877 1121.2305 1128.3217 1177.7904 1180.1038 1208.7025 1214.0190 1231.3849 1241.6660 1248.2390 1253.0301 1258.3208 1274.0835 1286.1554 1291.5259 1294.7486 1303.0665 1317.4612 1322.5153 1339.1602 1351.9575 1355.8106 1368.7449 1369.1203 1390.2910 1391.3844 1405.1992 1413.0748 1415.5138 1445.9220 1459.6788 1467.7006 1468.5098 1475.0489 1475.4290 1476.9365 1477.4887 1478.3442 1487.6990 1488.9402 1592.0451 1609.7069 1612.4639 1633.3138 2951.5866 2960.1315 2964.0978 2967.0189 2972.1895 2974.5926 2974.9150 2976.7619 3004.4696 3008.1189 3014.6949 3025.3564 3029.8826 3047.1894 3051.9651 3070.6040 3072.1105 3074.2189 3074.9326 3094.8604 3165.8307 3178.4256 3189.3407 3196.0496 3429.7681 4.9364 5.8228 6.9085 3.5658 5.4941 3.6576 2.3740 2.8520 2.2445 3.1485 6.9097 4.9905 4.7823 4.2763 2.6904 2.9445 2.9684 2.5206 2.4788 1.6591 3.5861 1.2143 3.6551 4.1016 6.4033 3.6850 4.7904 5.6681 6.2714 2.8491 2.8745 3.7758 1.1126 3.1123 4.1659 3.1796 7.5670 5.8708 5.8464 3.7791 7.0650 3.2315 6.2035 6.2491 4.3220 1.0941 1.1022 6.1260 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