Gaussian 09 GINC-KIMIK2073 CBGUSER 000088578 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.25369999999975 0 1 AuxInfo=1/0/N:26,17,28,27,24,25,22,23,20,21,18,19,7,8,9,10,16,15,14,13,11,12,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:51OOO1NNN2CCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s1s4s6;s2s3s5;s1;s6s13;s13;s14;s2;s15;s15;s16;s16;s18;s19;s20;s21;s17;s22s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17942.inp" -scrdir="/scratch/" chk=000088578.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088578 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 11 13 12 17 12 7 8 11 9 10 12 11 14 9 29 30 10 31 32 33 34 35 36 14 15 16 18 19 20 21 26 37 38 22 39 23 40 24 41 25 42 27 43 27 44 28 45 28 46 47 48 49 50 51 1.3646 1.362 1.3697 1.4323 1.2298 1.4684 1.4702 1.3767 1.4645 1.4611 1.3962 1.3187 1.3714 1.5292 1.096 1.0969 1.5259 1.0971 1.0962 1.0934 1.0967 1.0966 1.0944 1.3727 1.4344 1.4298 1.3991 1.399 1.3981 1.3979 1.5139 1.0957 1.0956 1.3949 1.0824 1.3948 1.0876 1.3948 1.0877 1.3949 1.0878 1.3948 1.0861 1.395 1.0861 1.3948 1.0861 1.3949 1.0861 1.0935 1.0951 1.095 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 8 9 9 10 11 4 4 4 9 9 29 4 4 4 10 10 31 5 5 5 7 7 33 5 5 5 8 8 35 1 1 4 2 2 3 1 1 14 6 6 13 13 13 18 14 14 20 2 2 2 26 26 37 15 15 22 15 15 23 16 16 24 16 16 25 18 18 27 19 19 27 20 20 28 21 21 28 17 17 17 47 47 48 22 22 23 24 24 25 1 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 13 17 8 11 11 10 12 12 14 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 4 6 6 3 5 5 14 15 15 13 16 16 18 19 19 20 21 21 26 37 38 37 38 38 22 39 39 23 40 40 24 41 41 25 42 42 27 43 43 27 44 44 28 45 45 28 46 46 47 48 49 48 49 49 23 50 50 25 51 51 103.812 116.1606 115.1851 121.4412 120.3109 114.8139 124.3464 120.7849 103.351 110.0783 112.1343 108.9525 107.8898 110.1479 107.6006 109.961 108.9318 111.4549 110.2596 108.723 107.4799 110.9997 111.5907 106.8071 109.6643 110.2203 107.4599 110.5949 107.0853 110.8748 110.4763 110.0788 107.6486 115.9589 114.8778 129.1633 123.0582 112.6498 124.292 107.9378 115.8416 136.2205 110.0213 124.052 125.9267 120.34 120.2543 119.4057 120.2271 120.2337 119.5392 109.0163 109.4406 109.4405 109.7359 109.7419 109.451 120.3002 122.5364 117.1295 120.299 121.3077 118.392 120.2348 120.7615 119.0036 120.234 120.7416 119.0243 119.9974 120.0376 119.9634 119.9972 120.0204 119.9824 119.9952 120.013 119.9918 119.993 120.0118 119.9952 110.9681 110.5882 110.5928 108.8574 108.8559 106.8646 120.0006 120.0051 119.9943 120.0038 119.9994 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 17 17 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 14 14 11 11 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 15 15 1 1 14 14 6 6 13 13 13 13 19 19 13 13 18 18 14 14 21 21 14 14 20 20 2 2 2 37 37 37 38 38 38 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 44 20 20 45 45 21 21 46 46 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 13 13 12 12 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 4 6 14 15 3 5 26 37 38 9 29 30 9 29 30 10 31 32 10 31 32 1 6 1 6 7 33 34 7 33 34 8 35 36 8 35 36 2 3 2 3 1 4 13 16 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 6 16 6 16 18 19 18 19 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 25 42 25 42 47 48 49 47 48 49 47 48 49 27 43 27 43 27 44 27 44 28 45 28 45 28 46 28 46 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 51 -179.9874 -0.0083 -0.005 -179.9961 0.0024 -179.9857 -179.9994 -59.972 59.9658 -53.8 -173.9168 67.082 145.9475 25.8308 -93.1704 54.6671 -66.267 175.3092 -144.8394 94.2265 -24.1973 -0.0221 -179.9977 -159.2794 20.745 -53.9244 -176.5777 66.2535 128.7598 6.1064 -111.0624 54.6534 -65.7746 177.0528 -127.9262 111.6459 -5.5267 -0.0096 -179.9975 -177.1735 2.8385 0.0176 179.9934 -0.02 179.9932 50.9342 174.6955 -67.1942 173.5858 -62.6529 55.4573 -69.2278 54.5334 172.6437 -52.4934 65.8881 -175.3572 67.6392 -173.9793 -55.2245 -174.7688 -56.3873 62.3675 0.016 -179.9974 -179.9956 -0.0091 149.9858 -29.9586 -30.0019 150.0538 -90.0106 89.9782 90.0047 -90.0066 -179.9491 -2.1258 -0.0042 177.8191 179.9514 -0.4772 0.0065 179.5779 179.9959 0.1184 0.0071 -179.8704 -179.9873 0.005 0.0015 179.9938 -179.9984 -59.0875 59.0895 60.1566 -178.9324 -60.7555 -60.1498 60.7611 178.9381 -0.0006 179.529 -177.9387 1.5908 -0.004 179.9175 -179.5877 0.3337 -0.011 -179.9907 179.8686 -0.1111 -0.006 -179.9941 -179.9985 0.0135 0.0032 179.9004 -179.5267 0.3705 -0.0009 -179.8981 -179.9224 0.1804 0.0064 -179.9999 179.9862 -0.0201 0.0021 -179.9916 179.9901 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 17519 LenP2D= 53143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.92D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00393 0.00581 0.00690 0.00752 0.00976 0.01028 0.01254 0.01342 0.01463 0.01748 0.02003 0.02015 0.02067 0.02094 0.02120 0.02129 0.02136 0.02141 0.02147 0.02150 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02164 0.02195 0.02243 0.02428 0.02479 0.02683 0.02984 0.03751 0.03972 0.04649 0.04811 0.05478 0.05486 0.05535 0.05674 0.05763 0.05826 0.06011 0.06164 0.06366 0.08193 0.08653 0.08968 0.08992 0.09078 0.09159 0.10219 0.11217 0.12613 0.13557 0.15746 0.15900 0.15993 0.15999 0.15999 0.16000 0.16000 0.16002 0.16004 0.16021 0.16021 0.16053 0.16071 0.16390 0.17203 0.21787 0.21919 0.22006 0.22020 0.22023 0.22865 0.23206 0.23629 0.23858 0.24436 0.24581 0.24672 0.25000 0.25017 0.25124 0.25168 0.25315 0.26500 0.28321 0.29277 0.30016 0.31013 0.33663 0.33934 0.34023 0.34034 0.34052 0.34102 0.34114 0.34129 0.34168 0.34214 0.34238 0.34319 0.34409 0.34440 0.34546 0.34935 0.35103 0.35175 0.35260 0.35266 0.35270 0.35275 0.35277 0.35382 0.35549 0.35735 0.36351 0.37094 0.39280 0.40510 0.41841 0.42134 0.42216 0.42349 0.42893 0.44706 0.46092 0.46217 0.46404 0.46454 0.46481 0.46532 0.46677 0.46795 0.48542 0.49655 0.50532 0.51184 0.53187 0.56045 0.60380 0.90777 RFO step: Lambda=-5.00672278D-08. 1 2 0.00065020 0.00000037 0.00000186 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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-0.00001 0.00002 -0.00030 -0.00028 -0.00027 -0.00027 -0.00026 -0.00024 -0.00028 -0.00027 -0.00025 0.00002 0.00006 0.00004 0.00008 0.00007 0.00002 0.00003 -0.00002 0.00003 -0.00005 0.00005 -0.00002 0.00000 0.00006 -0.00003 0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00008 -0.00005 -0.00004 0.00000 -0.00004 -0.00005 0.00004 0.00003 0.00003 0.00004 -0.00003 -0.00002 2.66281 2.73937 2.66203 2.81790 2.38398 2.78911 2.79385 2.58602 2.78828 2.79063 2.61223 2.52013 2.69437 2.92040 2.08076 2.09886 2.91493 2.09759 2.08184 2.07717 2.09621 2.09506 2.08196 2.64215 2.76145 2.78844 2.69394 2.69466 2.68777 2.68776 2.88299 2.08779 2.08813 2.66312 2.06801 2.66403 2.06842 2.66524 2.06808 2.66551 2.06912 2.67507 2.07080 2.67335 2.07096 2.67356 2.07094 2.67440 2.07096 2.08869 2.08558 2.08544 2.07012 2.07071 1.82119 2.00217 2.03244 2.14182 2.08880 2.01539 2.17858 2.08812 1.83760 1.91642 1.90499 1.91555 1.92557 1.90864 1.89251 1.91507 1.91547 1.88865 1.91254 1.93689 1.89494 1.91974 1.90393 1.90726 1.92864 1.90390 1.90015 1.92225 1.90881 1.88807 1.90993 1.93455 1.89987 2.05568 1.98675 2.24034 2.15412 1.94303 2.18603 1.85714 2.00507 2.41815 1.92136 2.07070 2.29026 2.12066 2.09553 2.06644 2.07463 2.13602 2.07151 1.86000 1.89483 1.89451 1.96303 1.96300 1.88638 2.10452 2.08961 2.08883 2.10689 2.07910 2.09720 2.10542 2.06771 2.11003 2.10377 2.09150 2.08763 2.10457 2.08397 2.09454 2.10204 2.08692 2.09422 2.09962 2.08936 2.09419 2.10100 2.08717 2.09495 1.91430 1.93766 1.93663 1.88993 1.89038 1.89366 2.08170 2.10047 2.10098 2.08470 2.09980 2.09864 -3.11934 -0.00591 0.02593 -3.05018 -0.00410 3.14076 -3.12136 -1.00295 1.04363 -0.94007 -3.05288 1.15849 2.41681 0.30401 -1.76781 0.93941 -1.16308 3.05507 -2.41057 1.77013 -0.29491 -0.17859 2.99586 -3.09822 0.07624 -0.96511 -3.08311 1.12451 2.22727 0.10928 -1.96628 0.96642 -1.13314 3.08320 -2.22314 1.96048 -0.10637 -0.02324 3.12169 -3.11207 0.03286 -0.01618 3.09363 0.03325 -3.06861 0.89419 2.99734 -1.19748 2.99456 -1.18547 0.90289 -1.20857 0.89458 2.98295 -0.89321 1.20567 -2.98201 1.21105 -2.97325 -0.87774 -2.97958 -0.88070 1.21481 -0.03703 3.05820 3.01478 -0.17318 2.63905 -0.46607 -0.40758 2.77049 -0.47522 2.61708 2.71600 -0.47489 -3.12760 -0.00888 -0.02189 3.09683 3.12231 -0.02119 0.01607 -3.12743 3.12199 -0.01102 0.02785 -3.10515 -3.11678 -0.00102 -0.02440 3.09136 -3.14152 -1.05357 1.05380 1.06728 -3.12796 -1.02059 -1.06754 1.02040 3.12778 0.01148 3.13771 -3.10725 0.01898 0.00027 3.13844 -3.13940 -0.00123 -0.01157 3.13446 3.12122 -0.01593 0.00468 3.13385 -3.11114 0.01803 0.00521 3.13839 -3.12092 0.01225 -0.01106 3.13896 3.13397 0.00080 -0.00858 -3.13919 3.12856 -0.00204 0.01201 -3.14056 -3.11710 0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.003976 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.298697e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 11 13 12 17 12 7 8 11 9 10 12 11 14 9 29 30 10 31 32 33 34 35 36 14 15 16 18 19 20 21 26 37 38 22 39 23 40 24 41 25 42 27 43 27 44 28 45 28 46 47 48 49 50 51 1.4091 1.4495 1.4087 1.4912 1.2615 1.4759 1.4784 1.3684 1.4755 1.4767 1.3824 1.3336 1.4258 1.5455 1.1011 1.1107 1.5426 1.11 1.1017 1.0992 1.1093 1.1087 1.1017 1.3982 1.4613 1.4755 1.4256 1.426 1.4223 1.4223 1.5256 1.1048 1.105 1.4093 1.0943 1.4097 1.0946 1.4104 1.0944 1.4105 1.0949 1.4156 1.0958 1.4147 1.0959 1.4148 1.0959 1.4152 1.0959 1.1053 1.1036 1.1036 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 12 7 7 8 9 9 10 11 4 4 4 9 9 29 4 4 4 10 10 31 5 5 5 7 7 33 5 5 5 8 8 35 1 1 4 2 2 3 1 1 14 6 6 13 13 13 18 14 14 20 2 2 2 26 26 37 15 15 22 15 15 23 16 16 24 16 16 25 18 18 27 19 19 27 20 20 28 21 21 28 17 17 17 47 47 48 22 22 23 24 24 25 1 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 13 17 8 11 11 10 12 12 14 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 4 6 6 3 5 5 14 15 15 13 16 16 18 19 19 20 21 21 26 37 38 37 38 38 22 39 39 23 40 40 24 41 41 25 42 42 27 43 43 27 44 44 28 45 45 28 46 46 47 48 49 48 49 49 23 50 50 25 51 51 104.3492 114.7184 116.4423 122.7265 119.6822 115.4722 124.8245 119.6412 105.2876 109.8011 109.1504 109.7512 110.328 109.355 108.4344 109.7242 109.7505 108.2171 109.5752 110.9754 108.5714 109.9921 109.0882 109.2791 110.502 109.0836 108.8716 110.1366 109.3689 108.1814 109.4268 110.8398 108.8548 117.7826 113.8299 128.3646 123.4219 111.3303 125.2476 106.4066 114.8774 138.5571 110.0839 118.6448 131.2227 121.5187 120.0547 118.3946 118.8747 122.3773 118.6891 106.571 108.5663 108.5468 112.4739 112.4704 108.0817 120.581 119.7307 119.6754 120.7177 119.1235 120.1587 120.6301 118.4697 120.8982 120.5379 119.8303 119.6154 120.5859 119.3986 120.0097 120.4397 119.5696 119.9905 120.3008 119.7135 119.9852 120.3766 119.5861 120.0334 109.682 111.0186 110.9609 108.2844 108.3119 108.4991 119.2691 120.3496 120.3795 119.4453 120.3068 120.2449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 17 17 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 14 14 11 11 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 15 15 1 1 14 14 6 6 13 13 13 13 19 19 13 13 18 18 14 14 21 21 14 14 20 20 2 2 2 37 37 37 38 38 38 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 44 20 20 45 45 21 21 46 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 13 13 12 12 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 4 6 14 15 3 5 26 37 38 9 29 30 9 29 30 10 31 32 10 31 32 1 6 1 6 7 33 34 7 33 34 8 35 36 8 35 36 2 3 2 3 1 4 13 16 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 6 16 6 16 18 19 18 19 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 25 42 25 42 47 48 49 47 48 49 47 48 49 27 43 27 43 27 44 27 44 28 45 28 45 28 46 28 46 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 -178.7357 -0.331 1.4884 -174.7922 -0.2356 179.9469 -178.81 -57.4328 59.8278 -53.8776 -174.9343 66.357 138.4341 17.3774 -101.3313 53.8389 -66.6188 175.06 -138.077 101.4654 -16.8559 -10.2259 171.6354 -177.531 4.3302 -55.2935 -176.6447 64.4316 127.5957 6.2445 -112.6792 55.3679 -64.9244 176.6501 -127.3608 112.3468 -6.0787 -1.3168 178.8697 -178.3156 1.8709 -0.9413 177.2585 1.9205 -175.8258 51.241 171.7427 -68.603 171.586 -67.9123 51.742 -69.2339 51.2678 170.9221 -51.1844 69.073 -170.8661 69.3795 -170.3631 -50.3022 -170.7305 -50.4731 69.5878 -2.1324 175.2378 172.7664 -9.8635 151.2046 -26.7065 -23.4005 158.6884 -27.2296 149.9405 155.5849 -27.245 -179.197 -0.5062 -1.2523 177.4385 178.897 -1.2149 0.9213 -179.1906 178.8713 -0.635 1.5957 -177.9107 -178.5724 -0.0541 -1.3973 177.1211 -179.9788 -60.3492 60.3938 61.166 -179.2044 -58.4614 -61.1494 58.4802 179.2231 0.6568 179.7742 -178.0347 1.0827 0.0113 179.8179 -179.8757 -0.0691 -0.6645 179.5942 178.8298 -0.9115 0.2684 179.553 -178.2531 1.0315 0.2962 179.8163 -178.8158 0.7043 -0.6286 179.8515 179.5656 0.0457 -0.4895 -179.8592 179.251 -0.1186 0.6867 -179.9433 -178.5948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:26,17,28,27,24,25,22,23,20,21,18,19,7,8,9,10,16,15,14,13,11,12,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:51OOO1NNN2CCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s1s4s6;s2s3s5;s1;s6s13;s13;s14;s2;s15;s15;s16;s16;s18;s19;s20;s21;s17;s22s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3294722 0.0714332 0.0606672 -13.98783 -10.03907 -10.01199 -9.95065 -9.94577 -9.94479 -9.94083 -9.93930 -9.93672 -9.92397 -9.91425 -9.90850 -9.90143 -9.90109 -9.90056 -9.90052 -9.89994 -9.89899 -9.89796 -9.89742 -9.89639 -9.89525 -9.89118 -1.07460 -1.02756 -0.93859 -0.90120 -0.86937 -0.85643 -0.79061 -0.78358 -0.73425 -0.72501 -0.71227 -0.69360 -0.68390 -0.67916 -0.67660 -0.64372 -0.61862 -0.60079 -0.58880 -0.56852 -0.55295 -0.54809 -0.54478 -0.53024 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.3195 -2.8046 -0.3175 2.8405 -148.3223 -163.7767 -157.3631 -18.4201 -4.7689 0.9864 8.1651 -7.2893 -0.8758 -18.4201 -4.7689 0.9864 -71.0087 -41.1841 -2.0457 -56.2947 -89.8033 10.4494 -22.8614 20.1797 -14.6338 -8.9129 -16553.4675 -3816.8266 -538.0181 -1039.3337 -132.5671 176.6360 55.1887 10.5627 -7.2420 -3629.1864 -3014.5248 -752.1131 -129.5804 -8.2074 -56.2175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:26,17,28,27,24,25,22,23,20,21,18,19,7,8,9,10,16,15,14,13,11,12,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:51OOO1NNN2CCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s1s4s6;s2s3s5;s1;s6s13;s13;s14;s2;s15;s15;s16;s16;s18;s19;s20;s21;s17;s22s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2924789 0.0720394 0.0588103 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= 300 300 302 302 302 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 17412 LenP2D= 52598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 301 301 302 302 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1239.95693460265 -1239.94549665883 0.011437943816 -1240.28989540667 -0.344398747836 -1240.20519556004 0.084699846624 -1240.41237010805 -0.207174548008 -1240.43128371040 -0.018913602353 -1240.43269541395 -0.001411703541 -1240.43290301942 -0.000207605473 -1240.43292188886 -0.000018869442 -1240.43307656394 -0.000154675080 -1240.43308283591 -0.000006271970 -1240.43307802907 0.000004806841 -1240.43308645084 -0.000008421769 -1240.43308664392 -0.000000193081 -1240.43308665228 -0.000000008356 -1240.43308665256 -0.000000000283 -1240.43308665260 -0.000000000045 -1240.43308665263 -0.000000000023 -1240.43308665 18 1.236290003208e+03 -7.777123508027e+03 2.857504503027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. 1.25707294e-01 -1.10341192e+00 -1.24913681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033319848 -0.023632323 -0.001929833 -0.019602641 -0.026028465 -0.009918275 0.021049430 0.039939835 0.012625580 -0.007836392 0.003184053 -0.004870731 0.019431467 -0.008845285 0.010411986 0.020094331 0.026164717 0.000072008 -0.000387522 -0.000373702 -0.002135349 -0.002424198 0.002816766 -0.004119086 0.003337693 0.001671273 -0.002542071 0.003431369 0.001397565 -0.001365170 0.052077190 0.012514127 0.000495458 -0.036554406 -0.008453473 -0.010647561 -0.039828459 -0.009453810 -0.000039377 -0.010214923 -0.017260304 0.003895209 -0.001426537 0.009423248 -0.000802557 -0.012863162 0.011301016 -0.001373926 0.025097755 -0.001611644 0.006240195 -0.014968049 -0.000011666 0.008011091 0.008403352 -0.012300032 -0.006756779 -0.000675237 0.001940435 0.010554294 0.000083528 0.000427225 -0.010875009 -0.006433406 0.001549235 0.002472180 0.004558827 -0.006344439 -0.003329143 -0.004606883 0.002803998 0.009489527 -0.004864309 0.002212017 -0.008946700 -0.007970006 -0.006153878 -0.003253934 -0.009575693 -0.012864483 -0.000117676 -0.011697933 0.006263619 -0.000633243 -0.006586101 0.000475155 -0.000757121 0.004271435 -0.003668028 0.008373385 0.004287434 0.000252394 0.008796816 -0.007088504 -0.000875801 -0.001945428 0.005465422 -0.000729722 0.002637373 -0.006252542 -0.002433520 -0.008383087 -0.006178436 0.004115641 -0.006935471 0.005880462 0.000701077 0.002887638 0.003064841 0.007362583 -0.001108544 0.001610417 0.006205449 0.004946131 0.001704923 0.008838536 0.000869977 0.005126788 0.003188823 -0.001090822 0.004745095 -0.002010040 0.003532386 0.004543337 -0.002427306 -0.002981506 -0.005673221 0.000765290 0.002943517 0.002281918 -0.005494866 -0.002805902 -0.002918558 0.001728400 0.005789134 -0.002861450 0.001354915 -0.005836602 0.006164655 0.000775040 0.001757059 -0.001673799 -0.004156750 0.005105174 0.001227277 -0.001921436 -0.006379700 -0.004012758 -0.005627737 0.000091544 -0.006083671 0.003306279 -0.000117059 0.052077190 0.010664050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1240.46729520835 -1240.46735569890 -0.000060490550 -1240.46735627383 -0.000000574921 -1240.46735029320 0.000005980628 -1240.46736218888 -0.000011895680 -1240.46736489508 -0.000002706201 -1240.46736576622 -0.000000871144 -1240.46736578661 -0.000000020387 -1240.46736578706 -0.000000000447 -1240.46736578721 -0.000000000152 -1240.46736578736 -0.000000000152 -1240.46736579 11 1.234420941352e+03 -7.701885321481e+03 2.821071864150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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. (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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29.116266 29.117719 22.046288 22.046414 22.045991 15.959360 15.955424 15.953928 15.960003 15.957707 15.957596 15.957602 15.957519 15.953272 15.954164 15.953995 15.955635 15.955535 15.955848 15.954693 15.954714 15.955689 15.955969 15.954299 15.955807 15.954325 15.956590 2.348430 2.399421 2.712677 1.915027 2.095987 2.092161 1.513475 1.517401 1.661738 1.504738 1.585751 1.655116 1.633669 1.611954 1.614493 1.800782 1.538971 1.720190 1.667462 1.580049 1.451400 1.523268 1.478709 1.538046 1.633384 1.618925 1.582407 1.206540 1.282548 1.389150 1.237456 1.245851 1.204023 1.482862 1.155493 1.476537 1.471283 1.347526 1.545988 1.565507 1.853733 1.364281 1.313420 1.244245 1.286454 1.347301 1.427203 1.509197 1.328817 1.827036 1.362182 1.363910 1.435699 1.011763 1.074692 1.213594 1.433925 1.474048 2.046889 1.404771 1.398643 1.709690 1.349380 2.246571 1.536158 1.768390 1.154111 2.447444 1.221161 1.611087 1.707076 1.613443 1.531141 1.364703 1.421937 1.508791 2.282194 2.153724 1.976114 2.131551 2.167876 1.561419 1.127779 1.661018 1.321822 1.436078 1.524675 1.339650 1.527473 1.404680 1.483692 1.660316 1.566590 1.341762 1.414860 1.535846 1.181605 1.185793 1.270890 1.618252 1.399419 1.181124 1.464025 1.092268 1.313628 1.425187 1.277816 1.331184 1.522600 1.692963 1.194742 1.252945 1.258817 1.244650 1.312132 1.390066 1.152033 1.525645 1.747452 1.362392 1.729179 1.102339 1.190697 1.527572 1.592600 1.601472 1.492906 1.367927 1.504321 1.358578 1.604173 1.637309 1.379831 1.273151 1.342610 1.615928 1.431792 1.390273 1.822752 1.921550 1.960722 2.075629 1.547197 1.722028 1.489596 1.774956 1.592133 1.717416 2.071843 1.789412 2.179013 1.654963 1.562616 1.598912 1.677716 1.807268 1.567206 1.893531 1.538804 1.747850 1.805623 2.433773 1.991845 1.905807 2.067525 2.284735 2.446819 1.915859 1.920434 2.096700 2.025615 2.195606 2.203875 2.272564 2.206062 2.444567 1.960221 2.351425 2.432968 2.286115 1.716515 2.076737 2.306742 1.766847 2.357314 2.432527 2.274100 2.290350 2.181529 2.277125 2.161624 2.339430 2.312850 2.172435 2.628898 2.546678 2.851357 2.066555 2.185543 2.087950 2.657600 2.392825 2.535866 2.716888 2.539287 2.385644 2.322659 2.527379 2.437817 2.515170 2.564714 2.428174 2.444718 2.761073 2.682287 2.682155 2.977288 2.710155 2.696674 2.745876 2.872839 2.933593 2.920456 2.805357 2.930786 2.950277 2.939253 2.774499 2.824324 2.918309 2.902039 2.888906 2.798643 2.903775 2.942822 2.834268 2.501391 2.761936 3.045606 2.644231 2.866066 2.868915 2.739735 2.671291 2.669656 2.701448 2.721185 2.791537 2.757527 2.641535 2.591448 3.128334 2.804245 2.737091 2.731919 2.713916 2.785742 3.131595 2.854529 2.748196 3.182811 3.840337 3.954966 2.982038 3.067039 2.919829 4.067560 5.135231 5.337970 5.463520 57.410410 57.394817 57.404665 57.402072 57.407239 57.407613 57.407826 57.412133 57.405732 57.405932 57.407638 57.377695 57.399563 57.381882 57.389274 57.401454 57.397067 57.397369 57.394674 57.397019 57.380504 57.380261 80.072771 80.073559 80.069221 105.848360 105.843073 105.843018 1.234420941352D+03 PT16461S 2017-06-16T03:10:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13227 0.85930 0.95131 0.87776 1.06691 1.16534 1.24325 0.20170 0.30053 0.45331 1.13223 0.85946 0.94059 0.86904 1.05129 1.14121 1.28186 0.22184 0.32064 0.46116 1.13244 0.85927 0.96801 0.84308 1.22267 1.11496 1.07558 0.38082 0.29296 0.38845 1.15906 0.83122 0.81077 0.68891 0.93881 0.95930 1.21512 0.06513 0.05556 0.40411 1.15910 0.83121 0.81396 0.67359 0.95728 0.95829 1.18952 0.11178 0.06974 0.39172 1.15968 0.83033 0.88146 0.74648 0.91122 1.11920 0.92995 -0.08406 0.27285 0.29920 1.17425 0.81421 0.73285 0.61947 0.87649 0.83769 0.94877 0.05964 0.10624 0.20040 1.17425 0.81420 0.73312 0.62625 0.89369 0.84535 0.92323 0.07902 0.12082 0.16307 1.17425 0.81421 0.73248 0.62794 0.88962 0.85252 0.92302 0.07758 0.12710 0.17357 1.17424 0.81420 0.73268 0.62461 0.87590 0.84466 0.94658 0.07831 0.11049 0.19275 1.17428 0.81410 0.78833 0.20306 0.88580 0.79794 0.88242 -0.05314 0.17357 0.17336 1.17441 0.81440 0.79658 0.11175 0.86487 0.83298 0.81093 0.07002 0.09204 0.14407 1.17423 0.81377 0.76600 0.32803 0.73751 0.96387 0.91375 -0.08356 -0.02908 0.24409 1.17417 0.81380 0.75678 0.38776 0.90429 0.90708 0.85132 -0.08586 0.09202 0.29831 1.17426 0.81375 0.75616 0.42525 0.91464 0.91006 0.82718 -0.13982 -0.09415 0.08231 1.17425 0.81376 0.75759 0.40547 0.89712 0.81935 0.93382 -0.06522 0.12594 -0.23901 1.17434 0.81426 0.74996 0.56770 0.70114 0.94440 0.96975 0.03064 0.07403 0.18850 1.17432 0.81389 0.75217 0.55070 0.89658 0.93801 0.80579 0.08588 0.15923 0.22679 1.17432 0.81397 0.74983 0.53809 0.92191 0.91106 0.80593 0.20178 0.05277 0.22927 1.17436 0.81393 0.75315 0.53999 0.89159 0.80116 0.93799 0.11708 0.19709 0.20150 1.17437 0.81393 0.75442 0.54526 0.89226 0.79629 0.93823 0.11738 0.19548 0.17979 1.17437 0.81408 0.75426 0.51562 0.91517 0.91204 0.79907 0.17985 -0.01467 0.21083 1.17437 0.81410 0.75386 0.51892 0.89918 0.92731 0.79960 0.01571 0.13928 0.20630 1.17438 0.81412 0.75536 0.50699 0.89151 0.79579 0.93954 0.07373 0.18983 0.09127 1.17438 0.81411 0.75601 0.50800 0.89045 0.79475 0.94059 0.06683 0.18736 0.09421 1.17419 0.81433 0.72707 0.67124 0.92574 0.87500 0.93631 0.20593 0.12858 0.22693 1.17437 0.81412 0.75419 0.51915 0.90293 0.92494 0.79907 0.07299 0.11329 0.17655 1.17438 0.81413 0.75571 0.52080 0.90380 0.79944 0.92081 0.16754 0.22174 -0.03231 0.51309 0.23892 0.51711 0.25646 0.51685 0.25797 0.51023 0.22534 0.51147 0.22722 0.51723 0.26073 0.51687 0.25287 0.50943 0.22754 0.51805 0.25831 0.51808 0.25849 0.52135 0.21427 0.51919 0.23509 0.51952 0.22157 0.51878 0.23409 0.52091 0.24710 0.52117 0.24926 0.52076 0.24632 0.52062 0.24746 0.51166 0.27118 0.51295 0.26109 0.51290 0.25997 0.52090 0.24720 0.52066 0.24586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.251685 -0.279316 -0.278240 -0.127993 -0.156197 -0.066298 -0.370000 -0.373015 -0.392285 -0.394424 0.160271 0.287955 0.171399 -0.099680 0.330362 0.376935 -0.214721 -0.403359 -0.398929 -0.427836 -0.407403 -0.260620 -0.248627 -0.232521 -0.226696 -0.685321 -0.251612 -0.246045 0.247990 0.226429 0.225179 0.264433 0.261312 0.222040 0.230255 0.263029 0.223639 0.223432 0.264384 0.245714 0.258908 0.247121 0.231991 0.229571 0.232920 0.231920 0.217166 0.225960 0.227127 0.231899 0.233481 0.00000 -13.99123 -10.04146 -10.01985 -9.95995 -9.95576 -9.95191 -9.94764 -9.94574 -9.94347 -9.94079 -9.92695 -9.91772 -9.90767 -9.90738 -9.90647 -9.90640 -9.90627 -9.90388 -9.90359 -9.90273 -9.90258 -9.89886 -9.89724 -1.03092 -1.00405 -0.92194 -0.90122 -0.86453 -0.84191 -0.78196 -0.77279 -0.72676 -0.72420 -0.70586 -0.68706 -0.68144 -0.67555 -0.67045 -0.64223 -0.61923 -0.59974 -0.57965 -0.56657 -0.55327 -0.54338 -0.54038 -0.52706 -0.51704 -0.49856 -0.49056 -0.47712 -0.46289 -0.45289 -0.44119 -0.43852 -0.43600 -0.43195 -0.42275 -0.42211 -0.40994 -0.40347 -0.39842 -0.39130 -0.38962 -0.38604 -0.37548 -0.37363 -0.36934 -0.36703 -0.36458 -0.36067 -0.35184 -0.34977 -0.33913 -0.33526 -0.33259 -0.33082 -0.32792 -0.31952 -0.31238 -0.30471 -0.30160 -0.30042 -0.29592 -0.28376 -0.27492 -0.24797 -0.23685 -0.23107 -0.22814 -0.22487 -0.22146 -0.21921 -0.20735 -0.16685 -0.07298 -0.03981 -0.03189 -0.02770 -0.00798 -0.00181 0.03669 0.04467 0.05680 0.06562 0.08096 0.08220 0.09059 0.09656 0.10024 0.10274 0.10450 0.11090 0.11413 0.11978 0.12426 0.12634 0.13268 0.13566 0.13637 0.14002 0.14267 0.14433 0.14471 0.14779 0.15489 0.16158 0.16173 0.16464 0.16485 0.16887 0.17225 0.17724 0.18744 0.18827 0.18988 0.19483 0.20213 0.20535 0.20615 0.21195 0.21522 0.21600 0.22086 0.22513 0.22959 0.23344 0.24437 0.26032 0.26477 0.26563 0.26882 0.26951 0.27573 0.27787 0.27909 0.28759 0.28890 0.29377 0.29629 0.29946 0.30325 0.30896 0.31212 0.31812 0.32512 0.33093 0.33391 0.33860 0.33943 0.34214 0.35303 0.35977 0.36027 0.36671 0.36960 0.37149 0.37730 0.38166 0.38556 0.38853 0.39350 0.39821 0.40271 0.40696 0.41314 0.41528 0.42190 0.42485 0.42845 0.42943 0.43440 0.43967 0.44557 0.45011 0.45243 0.45635 0.46247 0.46634 0.48189 0.48846 0.49156 0.49833 0.50494 0.51060 0.51353 0.52755 0.54190 0.55250 0.57029 0.57440 0.58967 0.60406 0.60448 0.61429 0.62501 0.63353 0.63468 0.64664 0.64933 0.66681 0.67783 0.68578 0.69432 0.70237 0.72173 0.72712 0.73716 0.74718 0.75554 0.77580 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13240 0.85924 0.95343 0.90971 1.02795 1.14394 1.24348 0.25064 0.32807 0.46291 1.13237 0.85934 0.94659 0.89806 1.02032 1.12012 1.28182 0.24102 0.33950 0.47757 1.13251 0.85921 0.97092 0.85886 1.22178 1.08359 1.07978 0.39633 0.29157 0.40640 1.15906 0.83122 0.81062 0.69061 0.93970 0.95748 1.21248 0.06605 0.06299 0.40881 1.15912 0.83120 0.81544 0.67900 0.95354 0.95503 1.18885 0.09425 0.07469 0.40171 1.15974 0.83030 0.87894 0.77568 0.88794 1.09769 0.94385 -0.02280 0.29266 0.32230 1.17429 0.81421 0.73174 0.63731 0.87085 0.83576 0.93752 0.06661 0.10854 0.18883 1.17429 0.81420 0.73244 0.63981 0.90426 0.81583 0.92362 0.08705 0.10609 0.17391 1.17429 0.81423 0.73225 0.63825 0.89889 0.82825 0.91904 0.08704 0.11098 0.17521 1.17429 0.81422 0.73150 0.63952 0.86873 0.84211 0.93507 0.07724 0.10828 0.19238 1.17438 0.81419 0.78888 0.20528 0.88149 0.79235 0.85618 -0.05390 0.15014 0.17660 1.17450 0.81440 0.79768 0.13215 0.85473 0.82468 0.79557 0.05885 0.07942 0.15613 1.17437 0.81376 0.75837 0.42132 0.69924 0.94291 0.90309 -0.04444 -0.06438 0.24638 1.17432 0.81383 0.75455 0.46096 0.86881 0.89532 0.82847 -0.07039 0.01541 0.26264 1.17433 0.81385 0.75273 0.45979 0.90481 0.88776 0.82024 -0.13196 -0.08707 0.09144 1.17435 0.81383 0.75373 0.46107 0.88761 0.88447 0.83373 -0.09114 -0.06756 0.01901 1.17445 0.81423 0.75087 0.59419 0.66719 0.93699 0.96728 0.03454 0.07598 0.19301 1.17437 0.81397 0.75086 0.56570 0.88978 0.92286 0.80085 0.08759 0.16525 0.22536 1.17437 0.81401 0.75037 0.55791 0.92405 0.89411 0.79385 0.19288 0.06056 0.22184 1.17439 0.81398 0.75290 0.56330 0.92139 0.87295 0.81418 0.13994 0.10884 0.22376 1.17438 0.81396 0.75089 0.56517 0.88703 0.90287 0.82361 0.07140 0.20241 0.20727 1.17441 0.81413 0.75468 0.52354 0.91498 0.89476 0.79520 0.17433 -0.01365 0.20187 1.17441 0.81413 0.75376 0.53212 0.89686 0.91316 0.79498 0.00465 0.13388 0.21640 1.17441 0.81412 0.75340 0.53397 0.89036 0.89664 0.81836 -0.00487 0.17792 0.18498 1.17441 0.81414 0.75415 0.52381 0.90550 0.87697 0.82320 0.14804 0.02923 0.18964 1.17422 0.81436 0.72612 0.68188 0.91797 0.86859 0.93301 0.20265 0.12885 0.22843 1.17442 0.81416 0.75415 0.53652 0.89877 0.91104 0.79241 0.06559 0.12247 0.18228 1.17442 0.81416 0.75488 0.53635 0.90468 0.88400 0.81165 0.12479 0.10191 0.14063 0.51019 0.23790 0.51117 0.26380 0.51143 0.26286 0.50711 0.22523 0.50801 0.22966 0.51173 0.26657 0.51182 0.26039 0.50573 0.23032 0.51325 0.25848 0.51347 0.25952 0.51515 0.22202 0.51511 0.23802 0.51285 0.22311 0.51583 0.22471 0.51606 0.25528 0.51634 0.25857 0.51629 0.25832 0.51626 0.25641 0.50725 0.27933 0.50905 0.26423 0.50895 0.26304 0.51593 0.25490 0.51611 0.25619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.311780 -0.316707 -0.300949 -0.139017 -0.152842 -0.166288 -0.365665 -0.371500 -0.378428 -0.383343 0.214426 0.311901 0.149386 -0.003927 0.314065 0.330892 -0.208727 -0.396591 -0.383956 -0.385652 -0.399004 -0.234246 -0.234366 -0.239306 -0.239079 -0.676078 -0.251801 -0.247466 0.251909 0.225028 0.225703 0.267658 0.262333 0.221700 0.227785 0.263953 0.228271 0.227015 0.262828 0.246872 0.264035 0.259465 0.228664 0.225085 0.225390 0.227329 0.213419 0.226721 0.228009 0.229173 0.227704 0.00000 3.64487085e-01 -1.11486973e+00 -1.35968351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9264 -2.8337 -0.3456 3.0013 -146.4814 -158.8800 -163.9818 -15.5720 -0.3395 3.9778 9.9663 -2.4322 -7.5341 -15.5720 -0.3395 3.9778 -41.7020 -5.3672 -0.7729 -76.2770 -112.7875 -6.3692 9.9664 9.6339 -4.8003 -16.4295 -16226.6267 -4269.2736 -458.8026 -930.5136 -64.9817 -29.4611 -56.9085 -151.9691 -234.7602 -3723.1474 -3137.4726 -849.9325 -156.4190 -90.1992 -16.4157 0 -1240.4673658 6.323E-9 1.891E-5 7.4097026,-1.8083138,-5.6013888,-11.5773688,-0.2524387,2.9574297 C01 [X(C22H23N3O3)] 0.3644871 -1.1148697 -0.1359684 @ 0.000083837 0.000008413 0.000002621 -0.000000472 -0.000018211 -0.000009697 0.000001310 -0.000005515 0.000003164 0.000023504 0.000002091 0.000004694 0.000026987 -0.000013889 0.000013279 0.000008959 0.000013534 -0.000016247 0.000007109 -0.000002646 -0.000012325 0.000032871 0.000023359 0.000000830 -0.000020239 -0.000011374 0.000007621 -0.000033570 0.000013648 0.000004833 -0.000046650 -0.000038175 0.000017158 -0.000015069 0.000018309 -0.000006193 -0.000077436 0.000081130 -0.000018848 0.000029728 -0.000069595 0.000043314 0.000025994 -0.000063162 -0.000024342 -0.000047646 0.000004220 -0.000043608 0.000003130 -0.000002050 0.000009311 -0.000007928 0.000015570 0.000002596 -0.000017507 0.000039350 0.000019429 0.000014481 -0.000010647 -0.000001825 0.000017132 0.000007402 0.000015287 -0.000011049 0.000008337 0.000009486 -0.000008987 -0.000018174 0.000001397 -0.000012484 0.000011150 -0.000008346 0.000007450 0.000000536 -0.000002945 -0.000005288 0.000002181 0.000008237 0.000014772 0.000020475 -0.000002167 0.000007042 0.000006364 0.000002306 -0.000001411 -0.000002333 -0.000000100 -0.000005488 -0.000003075 -0.000004561 -0.000008346 -0.000002522 -0.000004886 -0.000001852 -0.000002656 -0.000004485 0.000003947 -0.000004827 0.000000709 0.000005387 -0.000001929 0.000003237 0.000009425 -0.000003323 0.000002543 0.000005148 -0.000002400 -0.000001637 0.000000434 -0.000007999 0.000000631 -0.000003457 -0.000002163 -0.000000959 0.000008593 0.000011732 -0.000003064 0.000001262 0.000000251 -0.000000152 -0.000002670 0.000005932 -0.000001981 -0.000007720 0.000001912 -0.000001541 0.000000345 -0.000002146 -0.000005368 -0.000006306 0.000002493 0.000004329 0.000006197 -0.000000277 -0.000002134 0.000001318 0.000003536 -0.000000131 -0.000001937 -0.000003555 -0.000000176 0.000000392 -0.000003331 0.000001949 -0.000001820 -0.000005762 0.000004014 -0.000002435 0.000000792 0.000000977 0.000001011 -0.000000981 -0.000006234 354.25369999999975 AuxInfo=1/0/N:26,17,28,27,24,25,22,23,20,21,18,19,7,8,9,10,16,15,14,13,11,12,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:51OOO1NNN2CCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s1s4s6;s2s3s5;s1;s6s13;s13;s14;s2;s15;s15;s16;s16;s18;s19;s20;s21;s17;s22s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000088578 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25369999999975 0 1 AuxInfo=1/0/N:26,17,28,27,24,25,22,23,20,21,18,19,7,8,9,10,16,15,14,13,11,12,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:51OOO1NNN2CCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s1s4s6;s2s3s5;s1;s6s13;s13;s14;s2;s15;s15;s16;s16;s18;s19;s20;s21;s17;s22s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19135.inp" -scrdir="/scratch/" chk=000088578-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 000088578 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000051 0.101216 0.024202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359477e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2405.9251187521 326 764 326 100 100 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 51 51 51 1.00e+00 60 F C22H23N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:26,17,28,27,24,25,22,23,20,21,18,19,7,8,9,10,16,15,14,13,11,12,6,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:51OOO1NNN2CCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s1s4s6;s2s3s5;s1;s6s13;s13;s14;s2;s15;s15;s16;s16;s18;s19;s20;s21;s17;s22s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2924789 0.0720394 0.0588103 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= 23005 NPrTT= 118027 LenC2= 17412 LenP2D= 52598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1240.01841631207 -1239.94476484309 0.073651468983 -1240.30821987434 -0.363455031247 -1240.23853992441 0.069679949925 -1240.43154029846 -0.193000374052 -1240.46537416406 -0.033833865598 -1240.46678666687 -0.001412502808 -1240.46707657339 -0.000289906515 -1240.46710349817 -0.000026924780 -1240.46734588057 -0.000242382400 -1240.46735016765 -0.000004287082 -1240.46734650821 0.000003659437 -1240.46735496921 -0.000008460998 -1240.46735520458 -0.000000235368 -1240.46735521907 -0.000000014489 -1240.46735521963 -0.000000000567 -1240.46735521969 -0.000000000060 -1240.46735521971 -0.000000000020 -1240.46735522 18 1.234420827423e+03 -7.701884738696e+03 2.821071437301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 402653184 MDV= 402434495 LenX= 402434495 LenY= 402327778 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652344 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= 620000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 9.27D+02 2.10D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 2.71D+02 3.71D+00. 153 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.34D+00 8.37D-02. 153 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 9.76D-04 1.90D-03. 111 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.79D-07 2.98D-05. 11 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.05D-11 2.38D-07. 2 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 3.88D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 736 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.630 -5.116 343.699 -7.749 17.557 149.921 623.908 -28.193 685.694 -17.246 61.580 262.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9723.300S 2017-06-16T03:50:55.000+02:00 -18.82922 -18.79846 -18.74141 -14.04634 -14.04098 -13.99125 -10.04146 -10.01987 -9.95996 -9.95576 -9.95190 -9.94764 -9.94573 -9.94346 -9.94080 -9.92697 -9.91773 -9.90768 -9.90740 -9.90648 -9.90641 -9.90628 -9.90388 -9.90359 -9.90272 -9.90258 -9.89886 -9.89724 -1.03093 -1.00405 -0.92194 -0.90122 -0.86453 -0.84191 -0.78197 -0.77279 -0.72676 -0.72420 -0.70586 -0.68707 -0.68144 -0.67555 -0.67045 -0.64224 -0.61923 -0.59974 -0.57965 -0.56657 -0.55327 -0.54338 -0.54038 -0.52706 -0.51705 -0.49856 -0.49056 -0.47712 -0.46289 -0.45289 -0.44119 -0.43852 -0.43600 -0.43195 -0.42275 -0.42211 -0.40994 -0.40348 -0.39842 -0.39131 -0.38962 -0.38604 -0.37548 -0.37363 -0.36934 -0.36703 -0.36458 -0.36067 -0.35184 -0.34978 -0.33912 -0.33526 -0.33259 -0.33083 -0.32792 -0.31952 -0.31239 -0.30471 -0.30160 -0.30043 -0.29592 -0.28376 -0.27492 -0.24797 -0.23686 -0.23108 -0.22814 -0.22487 -0.22146 -0.21921 -0.20735 -0.16686 -0.07299 -0.03981 -0.03189 -0.02771 -0.00799 -0.00182 0.03669 0.04467 0.05680 0.06562 0.08098 0.08219 0.09060 0.09654 0.10023 0.10273 0.10451 0.11090 0.11413 0.11977 0.12426 0.12634 0.13268 0.13566 0.13636 0.14001 0.14266 0.14432 0.14471 0.14777 0.15489 0.16158 0.16174 0.16463 0.16485 0.16887 0.17225 0.17723 0.18742 0.18827 0.18988 0.19480 0.20211 0.20536 0.20612 0.21193 0.21521 0.21599 0.22086 0.22511 0.22956 0.23342 0.24437 0.26032 0.26476 0.26560 0.26882 0.26949 0.27572 0.27786 0.27907 0.28759 0.28885 0.29377 0.29627 0.29942 0.30325 0.30897 0.31216 0.31811 0.32507 0.33091 0.33392 0.33859 0.33940 0.34213 0.35303 0.35977 0.36026 0.36670 0.36959 0.37149 0.37725 0.38166 0.38555 0.38852 0.39346 0.39822 0.40270 0.40696 0.41313 0.41525 0.42191 0.42485 0.42843 0.42945 0.43438 0.43965 0.44556 0.45010 0.45242 0.45635 0.46244 0.46631 0.48187 0.48845 0.49155 0.49833 0.50493 0.51059 0.51352 0.52750 0.54193 0.55251 0.57031 0.57441 0.58968 0.60406 0.60451 0.61430 0.62500 0.63351 0.63469 0.64665 0.64934 0.66686 0.67782 0.68576 0.69430 0.70240 0.72171 0.72711 0.73715 0.74719 0.75552 0.77577 0.77961 0.79376 0.80726 0.82185 0.83008 0.83740 0.84346 0.85645 0.86840 0.87356 0.87979 0.90026 0.90810 0.91879 0.92286 0.92869 0.94511 0.94640 0.95093 0.96218 0.96782 0.98384 0.99046 1.00037 1.01581 1.03380 1.04548 1.05513 1.06436 1.06873 1.07532 1.08191 1.08585 1.09625 1.11520 1.12173 1.13101 1.13862 1.15007 1.16894 1.17564 1.18399 1.19041 1.20702 1.21148 1.24686 1.25592 1.27536 1.29558 1.31638 1.33393 1.34107 1.35604 1.41000 1.45979 1.47665 1.49578 1.50076 1.51090 1.66963 1.72771 1.77002 22.28506 22.36235 22.42286 22.43829 22.48153 22.49177 22.50364 22.54107 22.55079 22.56285 22.58176 22.59695 22.60613 22.61591 22.64631 22.65411 22.68298 22.69046 22.69911 22.76271 22.78002 22.78575 31.48583 31.51069 31.56842 41.51694 41.52592 41.55211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.311712 -0.316735 -0.300927 -0.139083 -0.152906 -0.166151 -0.365287 -0.371653 -0.378638 -0.382954 0.214181 0.311871 0.149464 -0.004112 0.314093 0.330986 -0.208663 -0.396583 -0.383878 -0.385513 -0.399088 -0.234297 -0.234388 -0.239282 -0.239053 -0.676064 -0.251751 -0.247491 0.251889 0.224939 0.225666 0.267652 0.262351 0.221680 0.227695 0.263906 0.228268 0.227001 0.262815 0.246848 0.263992 0.259467 0.228666 0.225102 0.225381 0.227296 0.213414 0.226715 0.228004 0.229157 0.227709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.311712 -0.316735 -0.300927 -0.139083 -0.152906 -0.166151 0.111541 0.121665 0.105392 0.108648 0.214181 0.311871 0.149464 -0.004112 0.314093 0.330986 0.246606 -0.133768 -0.137030 -0.121521 -0.139621 -0.005631 -0.009286 -0.013901 -0.011757 -0.007931 -0.022593 -0.019783 0.00000 3.58557879e-01 1.12500591e+00 1.81584573e-02 3.99629986e+02 -5.11561584e+00 3.43699001e+02 -7.74939289e+00 1.75566143e+01 1.49920945e+02 -4.9073 -0.0008 -0.0006 -0.0002 2.8930 6.3151 14.5325 26.7422 34.2616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7335 26.7318 34.2038 36.7650 45.4328 48.5337 52.7848 75.6036 80.5366 92.9556 104.6274 122.1419 135.4306 156.4528 183.8718 212.1056 220.0506 239.6783 245.9958 273.2139 277.5699 285.1745 306.6360 341.1788 364.9626 376.1495 401.0421 401.5166 407.7129 447.9038 457.4579 468.2808 497.6037 521.9916 535.7985 611.7463 613.4589 616.1650 618.8251 642.5299 661.0400 664.3998 687.5358 692.5538 696.7370 701.7725 708.0060 768.5319 770.5505 776.1486 801.4451 834.5668 844.4223 847.9198 857.9567 862.5082 920.8845 927.7770 932.4325 937.2175 961.3079 976.8267 983.3296 984.7680 986.9641 988.8263 990.5790 994.0441 997.0105 1024.3430 1028.4972 1033.2472 1044.0464 1050.7395 1059.3963 1077.5888 1081.6023 1107.5531 1113.9411 1124.0835 1139.5691 1170.7476 1172.0356 1173.0601 1189.3672 1192.1099 1201.1030 1207.8988 1216.9579 1235.9864 1249.7057 1250.3231 1281.9364 1318.0531 1322.3851 1330.3386 1333.5844 1348.2593 1354.2598 1359.8467 1368.2822 1375.9855 1377.7449 1382.9902 1397.7909 1416.8455 1435.0421 1438.2118 1462.0733 1463.1302 1465.9729 1467.6549 1468.6520 1472.5004 1477.1502 1491.6197 1494.4763 1570.1989 1579.6692 1586.6279 1612.0058 1613.8677 1636.7182 1643.4705 2956.2793 2963.9111 2977.9688 2984.3682 2994.6859 3010.9185 3068.4690 3091.7363 3092.8970 3096.9894 3100.0343 3105.7153 3119.8275 3123.8389 3126.0966 3133.7483 3135.1626 3148.3710 3152.1913 3158.6216 3160.8202 3168.7578 3170.0633 4.9988 3.7867 3.8780 4.6841 4.1919 3.1921 3.2475 4.7513 4.6997 4.8511 3.7183 3.4931 6.8052 4.3055 5.6227 4.3510 3.7903 5.4752 1.2120 3.2833 3.7908 5.3555 2.9002 3.6070 5.2350 4.4671 2.3383 2.8284 2.8977 5.9242 2.7998 3.9597 4.1088 4.0270 4.3910 6.1944 5.8631 5.6540 5.7010 2.3964 8.1463 6.8983 6.8898 11.1242 1.8092 1.9948 4.5854 1.8273 5.3938 1.9864 1.0955 2.8592 1.7426 1.2550 1.3156 5.1373 1.4613 3.1385 1.9375 3.2995 2.8351 1.3868 1.4621 3.2377 4.4737 6.0128 5.2468 1.3763 1.3265 2.5213 2.3314 2.0307 2.8992 1.7471 2.9487 1.7882 1.6778 2.4275 2.4420 3.0252 1.4614 3.0819 1.0550 1.0876 1.1169 1.2113 2.3194 1.0912 2.1914 3.9065 1.1414 2.2505 1.6087 1.4344 1.3627 2.0082 1.2584 1.3221 1.5076 2.4010 1.4015 5.5633 2.5908 3.1177 1.2842 2.5157 2.3791 2.3605 1.0738 1.0461 1.0807 1.8715 1.2082 1.0969 1.0528 1.0828 2.7327 6.8095 6.3163 6.9445 6.1007 6.1023 9.7631 9.6154 1.0704 1.0694 1.0692 1.0673 1.0357 1.0582 1.1065 1.0985 1.0937 1.0966 1.0935 1.1029 1.0933 1.0847 1.0847 1.0885 1.0887 1.0933 1.0930 1.0963 1.0955 1.0999 1.1006 0.0006 0.0016 0.0027 0.0037 0.0051 0.0044 0.0053 0.0160 0.0180 0.0247 0.0240 0.0307 0.0735 0.0621 0.1120 0.1153 0.1081 0.1853 0.0432 0.1444 0.1721 0.2566 0.1607 0.2474 0.4108 0.3724 0.2216 0.2687 0.2838 0.7002 0.3452 0.5116 0.5994 0.6465 0.7427 1.3658 1.3000 1.2647 1.2863 0.5829 2.0973 1.7941 1.9189 3.1436 0.5175 0.5788 1.3543 0.6359 1.8869 0.7050 0.4146 1.1733 0.7321 0.5316 0.5706 2.2517 0.7301 1.5917 0.9925 1.7076 1.5436 0.7797 0.8330 1.8499 2.5675 3.4639 3.0334 0.8012 0.7769 1.5587 1.4530 1.2774 1.8619 1.1365 1.9498 1.2234 1.1564 1.7544 1.7853 2.2521 1.1181 2.4889 0.8538 0.8818 0.9309 1.0142 1.9715 0.9381 1.9122 3.5161 1.0503 2.0729 1.5576 1.4682 1.4040 2.0940 1.3186 1.4160 1.6291 2.6159 1.5459 6.2060 2.8975 3.5134 1.4784 2.9755 2.8867 2.8768 1.3524 1.3194 1.3683 2.3751 1.5354 1.4013 1.3535 1.4195 3.5959 9.8918 9.2864 10.3001 9.3404 9.3643 15.4094 15.3018 5.5117 5.5349 5.5867 5.6009 5.4724 5.6523 6.1385 6.1865 6.1641 6.1972 6.1918 6.2675 6.2696 6.2362 6.2455 6.2981 6.3048 6.3851 6.3986 6.4441 6.4483 6.5071 6.5167 0.0263 0.4021 0.4118 0.0463 0.7676 0.2023 0.2250 1.0375 1.3126 0.5312 3.9072 3.9221 0.5743 2.6284 1.2493 1.8735 5.1607 0.4496 1.2468 5.0382 8.3609 0.5862 7.1587 5.0108 2.5477 7.0436 0.6750 0.6187 0.3344 6.1586 2.3365 14.3417 0.4913 9.4158 10.0295 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