Gaussian 09 GINC-KIMIK2065 CBGUSER 000201786 EM64L-G09RevD.01 8-Nov-2017 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 282.2307999999998 0 1 AuxInfo=1/0/N:23,20,21,15,12,13,22,19,16,6,18,17,14,10,8,9,5,11,3,7,4,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3/rA:52ONCC3CCC3CCC3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2;s1s8;s4;s7;s2;s2;s7;s6;s10;s11s16;s11;s14;s12;s13;s18s19;s15;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2070.inp" -scrdir="/scratch/" chk=000201786.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201786 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 5 9 8 12 13 4 5 6 24 7 10 25 26 15 27 28 11 14 9 29 30 31 32 16 33 17 18 20 34 35 21 36 37 19 38 23 39 17 40 41 22 42 22 43 44 45 46 47 48 49 50 51 52 1.4475 1.4502 1.4955 1.4915 1.5003 1.5143 1.5409 1.542 1.128 1.4399 1.3783 1.1021 1.1041 1.4998 1.1129 1.1095 1.4202 1.4323 1.5378 1.1115 1.1109 1.1022 1.1023 1.4228 1.0889 1.4306 1.4326 1.5312 1.1134 1.1135 1.5295 1.1132 1.1118 1.3712 1.0947 1.3316 1.0932 1.3713 1.0891 1.0883 1.3715 1.0889 1.4255 1.0886 1.0953 1.0959 1.0954 1.0984 1.0947 1.0955 1.0887 1.0796 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 8 8 12 4 4 4 5 5 6 3 3 7 1 1 1 3 3 25 3 3 3 15 15 27 4 4 11 2 2 2 9 9 29 1 1 1 8 8 31 4 4 16 7 7 17 2 2 2 20 20 34 2 2 2 21 21 36 7 7 19 6 6 23 10 10 17 11 11 16 11 11 22 14 14 22 12 12 12 44 44 45 13 13 13 47 47 48 18 18 19 15 15 51 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 9 12 13 13 5 6 24 6 24 24 7 10 10 3 25 26 25 26 26 15 27 28 27 28 28 11 14 14 9 29 30 29 30 30 8 31 32 31 32 32 16 33 33 17 18 18 20 34 35 34 35 35 21 36 37 36 37 37 19 38 38 23 39 39 17 40 40 16 41 41 22 42 42 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 19 50 50 51 52 52 113.4688 112.2034 111.3437 113.1177 109.8409 111.9653 110.2269 110.9456 106.4755 107.2102 120.2394 120.1963 119.5641 103.5451 109.2482 109.1764 113.0467 111.7426 109.8406 112.2017 108.0707 110.6807 111.1696 108.9273 105.5925 119.0854 122.5341 118.3804 107.2715 110.9888 114.1757 108.9242 109.7691 105.6394 102.8227 109.8803 109.2076 112.1011 112.7908 109.7963 121.0745 120.7324 118.1923 119.6918 119.481 120.8272 116.3004 107.1872 107.2291 109.8702 109.721 106.0111 110.1122 108.1571 112.7071 109.1149 110.0633 106.5532 121.1073 118.1503 120.7424 123.4736 114.8918 121.6272 120.434 118.6269 120.9391 120.1498 118.7971 121.0531 120.5876 118.5232 120.8892 120.2772 120.9158 118.8071 111.9786 111.7063 110.955 107.3476 107.3015 107.3037 110.9574 110.9656 111.9746 107.8559 107.0823 107.8107 120.1666 121.0278 118.8056 123.9702 123.1263 112.9034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 5 5 6 6 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 10 10 3 3 7 7 3 3 27 27 28 28 4 4 14 14 4 4 11 11 2 2 2 29 29 29 30 30 30 4 4 33 33 7 7 18 18 7 7 17 17 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 7 7 38 38 6 6 39 39 10 10 40 40 11 11 42 42 14 14 43 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 15 15 15 15 15 15 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 23 23 23 23 17 17 17 17 22 22 22 22 22 22 22 22 3 25 26 8 31 32 9 29 30 9 29 30 20 34 35 20 34 35 21 36 37 21 36 37 7 10 7 10 7 10 1 25 26 1 25 26 1 25 26 15 27 28 15 27 28 15 27 28 11 14 11 14 16 33 16 33 23 39 23 39 23 39 17 18 17 18 19 38 19 38 1 31 32 1 31 32 1 31 32 17 40 17 40 16 41 16 41 22 42 22 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 22 43 22 43 51 52 51 52 11 41 11 41 19 50 19 50 18 50 18 50 178.5322 -60.7609 59.3753 176.7891 57.2759 -63.2115 142.6776 23.7928 -95.4635 -89.386 151.7293 32.4729 62.6598 -60.6888 -174.1544 -64.3304 172.321 58.8554 161.0607 41.9107 -75.6226 -71.497 169.353 51.8198 121.5354 -58.6254 -114.732 65.1072 4.5175 -175.6433 -161.1838 80.7171 -43.8076 74.49 -43.609 -168.1338 -41.8427 -159.9417 75.5335 66.068 -171.0132 -55.8384 -170.8218 -47.9029 67.2718 -54.943 67.9759 -176.8494 -179.9773 0.138 0.1825 -179.7022 179.9217 -0.3949 -0.238 179.4454 141.2245 -39.7507 20.0714 -160.9038 -95.8742 83.1506 -0.0017 -179.9353 179.8878 -0.0458 179.8929 -0.1065 0.0075 -179.992 175.7592 -66.2817 58.2677 -64.0334 53.9256 178.4751 51.1843 169.1434 -66.3072 0.1094 -179.9688 -179.5819 0.3399 -0.1272 179.9561 179.8055 -0.1112 0.0547 -179.9786 -179.8782 0.0885 -60.3809 60.0658 179.7526 61.564 -177.9893 -58.3025 177.7387 -61.8146 57.8721 -48.6198 -168.513 70.9672 69.944 -49.9492 -170.469 -173.4669 66.6399 -53.8799 0.0235 -179.9591 -179.9771 0.0404 -1.2604 178.8045 179.7785 -0.1566 0.0766 179.9913 -179.8434 0.0713 -0.0239 179.9681 -179.9898 0.0021 -0.0154 179.9925 179.9675 -0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 15698 LenP2D= 47591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00234 0.00258 0.00315 0.00351 0.00367 0.00400 0.00411 0.00562 0.00633 0.00899 0.01085 0.01467 0.01526 0.01667 0.01682 0.01704 0.01717 0.01893 0.01936 0.01978 0.01995 0.02065 0.02102 0.02114 0.02131 0.02179 0.02260 0.02282 0.02972 0.02994 0.03731 0.04027 0.04076 0.04264 0.04501 0.05023 0.05283 0.05297 0.05387 0.05403 0.05433 0.05475 0.05484 0.05540 0.05592 0.05662 0.05732 0.05871 0.06083 0.08905 0.09322 0.09375 0.09808 0.10935 0.11054 0.12595 0.12824 0.12906 0.13230 0.13498 0.13642 0.14194 0.15730 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16014 0.16021 0.16037 0.16077 0.16218 0.16661 0.18250 0.18953 0.19918 0.21208 0.21967 0.21969 0.21998 0.22020 0.22116 0.22500 0.22581 0.22812 0.23608 0.24105 0.24564 0.24935 0.26082 0.27927 0.28278 0.28535 0.28833 0.29495 0.30210 0.30312 0.31483 0.31907 0.32241 0.32283 0.32301 0.32328 0.32450 0.32495 0.32576 0.32676 0.32753 0.33245 0.33319 0.33431 0.33486 0.33683 0.33864 0.34002 0.34194 0.34219 0.34270 0.34284 0.34407 0.34498 0.34598 0.34928 0.34948 0.34973 0.34984 0.35003 0.35032 0.36074 0.36194 0.37467 0.38368 0.38682 0.38946 0.39817 0.40033 0.41212 0.42656 0.46394 0.48092 0.48835 0.49172 0.50014 0.59319 RFO step: Lambda=-7.06407473D-08. 1 2 3 0.00203562 0.00000150 0.00000000 0.00000048 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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0.00030 0.00023 0.00031 0.00040 0.00012 0.00020 0.00029 0.00000 0.00009 0.00018 -0.00003 -0.00001 -0.00009 -0.00007 -0.00003 -0.00002 0.00001 0.00002 0.00011 0.00003 0.00010 0.00002 0.00005 0.00002 0.00007 0.00004 -0.00005 -0.00002 -0.00007 -0.00004 2.77043 2.77466 2.80339 2.80469 2.80684 2.89610 2.92030 2.95430 2.08493 2.73945 2.65433 2.10460 2.10207 2.86055 2.08735 2.09896 2.74939 2.71726 2.90508 2.08879 2.10700 2.09915 2.10249 2.69639 2.07213 2.70711 2.71176 2.93694 2.09169 2.08955 2.91067 2.09088 2.11591 2.63964 2.06687 2.56464 2.08089 2.63479 2.07035 2.07215 2.63591 2.07274 2.70209 2.07048 2.08934 2.08871 2.09028 2.08707 2.08923 2.08813 2.07025 2.07404 2.07149 1.96821 1.99309 1.97041 2.01241 1.92533 1.96948 1.92745 1.92965 1.84335 1.86349 2.13891 2.07348 2.07079 1.87465 1.91852 1.92160 1.93870 1.92431 1.88638 1.97212 1.88466 1.89094 1.92738 1.91116 1.87465 2.07917 2.15190 2.05209 1.93509 1.90787 1.97326 1.88760 1.89483 1.86200 1.86956 1.93232 1.92131 1.91950 1.93618 1.88546 2.13103 2.08563 2.06651 2.09041 2.08774 2.10502 2.03090 1.87244 1.88900 1.90486 1.90623 1.85216 1.97696 1.87110 1.95563 1.89321 1.91030 1.85088 2.12077 2.09039 2.07199 2.17954 2.02540 2.07824 2.09566 2.08623 2.10129 2.09923 2.07679 2.10716 2.11347 2.06793 2.10179 2.10407 2.09146 2.08766 1.94262 1.94951 1.92243 1.88508 1.88218 1.87948 1.92200 1.92286 1.95741 1.89619 1.88842 1.87526 2.08820 2.10281 2.09216 2.12052 2.12351 2.03915 -3.10989 -0.99857 1.07765 -3.12287 1.06744 -1.01610 2.45908 0.37972 -1.69155 -1.48015 2.72367 0.65241 1.19535 -0.94284 -2.93462 -1.12897 3.01602 1.02425 2.86067 0.77288 -1.25090 -1.08778 3.10763 1.08384 2.09241 -1.04403 -2.02282 1.12392 0.06128 -3.07516 -2.97719 1.20744 -0.88326 1.11529 -0.98326 -3.07397 -0.89427 -2.99282 1.19966 1.12638 -3.01981 -0.99449 -2.99123 -0.85423 1.17109 -0.99434 1.14266 -3.11521 -3.12524 0.02348 0.01121 -3.12325 3.12744 -0.01934 -0.00921 3.12720 2.12387 -1.01457 0.01093 -3.12751 -2.04989 1.09486 -0.00499 3.14024 3.12988 -0.00807 3.14125 0.00929 0.00668 -3.12528 3.08347 -1.09865 0.98617 -1.10819 0.99287 3.07769 0.90582 3.00689 -1.19148 0.00057 -3.14001 -3.13589 0.00671 -0.00366 3.14131 3.13425 -0.00396 0.00361 -3.13988 -3.13431 0.00539 -1.02431 1.08434 -3.11105 1.09682 -3.07771 -0.98992 3.11461 -1.05993 1.02787 -0.93100 -3.02230 1.17297 1.14408 -0.94722 -3.03513 -3.12704 1.06485 -1.02306 -0.00067 -3.13916 3.13139 -0.00710 -0.00184 3.14148 3.13651 -0.00336 0.00598 -3.13905 -3.13663 0.00152 0.00257 3.14118 -3.13709 0.00152 -0.00411 3.14045 3.13439 -0.00423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.008814 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.539415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 5 9 8 12 13 4 5 6 24 7 10 25 26 15 27 28 11 14 9 29 30 31 32 16 33 17 18 20 34 35 21 36 37 19 38 23 39 17 40 41 22 42 22 43 44 45 46 47 48 49 50 51 52 1.466 1.4683 1.4834 1.4841 1.4853 1.5326 1.5454 1.5633 1.1033 1.4497 1.4046 1.1137 1.1124 1.5138 1.1046 1.1107 1.4549 1.4379 1.5373 1.1053 1.115 1.1108 1.1126 1.4269 1.0965 1.4326 1.435 1.5542 1.1069 1.1058 1.5403 1.1064 1.1197 1.3968 1.0937 1.3571 1.1012 1.3943 1.0956 1.0965 1.3949 1.0969 1.4299 1.0957 1.1056 1.1053 1.1061 1.1044 1.1056 1.105 1.0955 1.0976 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 8 8 12 4 4 4 5 5 6 3 3 7 1 1 1 3 3 25 3 3 3 15 15 27 4 4 11 2 2 2 9 9 29 1 1 1 8 8 31 4 4 16 7 7 17 2 2 2 20 20 34 2 2 2 21 21 36 7 7 19 6 6 23 10 10 17 11 11 16 11 11 22 14 14 22 12 12 12 44 44 45 13 13 13 47 47 48 18 18 19 15 15 51 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 9 12 13 13 5 6 24 6 24 24 7 10 10 3 25 26 25 26 26 15 27 28 27 28 28 11 14 14 9 29 30 29 30 30 8 31 32 31 32 32 16 33 33 17 18 18 20 34 35 34 35 35 21 36 37 36 37 37 19 38 38 23 39 39 17 40 40 16 41 41 22 42 42 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 19 50 50 51 52 52 112.7743 114.2051 112.9069 115.3014 110.2984 112.8477 110.4367 110.5662 105.6227 106.7668 122.5542 118.7971 118.6479 107.4143 109.929 110.0997 111.0694 110.253 108.0828 112.9896 107.9859 108.3535 110.4297 109.5002 107.4038 119.1263 123.2945 117.5781 110.872 109.3187 113.0595 108.1491 108.5669 106.6812 107.1177 110.7162 110.0853 109.9746 110.9313 108.033 122.1004 119.5002 118.3988 119.7751 119.6198 120.6047 116.3608 107.2875 108.2274 109.1428 109.2182 106.1205 113.2625 107.2088 112.0484 108.486 109.4462 106.0503 121.5089 119.7658 118.723 124.8773 116.0436 119.0788 120.0713 119.5282 120.4005 120.2757 118.9876 120.7364 121.0912 118.4817 120.427 120.5544 119.8365 119.6088 111.3032 111.6981 110.1499 108.0057 107.841 107.6866 110.1201 110.1789 112.1478 108.6451 108.1936 107.4465 119.6458 120.4871 119.8668 121.5016 121.678 116.8204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 5 5 5 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 5 5 6 6 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 10 10 3 3 7 7 3 3 27 27 28 28 4 4 14 14 4 4 11 11 2 2 2 29 29 29 30 30 30 4 4 33 33 7 7 18 18 7 7 17 17 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 7 7 38 38 6 6 39 39 10 10 40 40 11 11 42 42 14 14 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 15 15 15 15 15 15 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 23 23 23 23 17 17 17 17 22 22 22 22 22 22 22 3 25 26 8 31 32 9 29 30 9 29 30 20 34 35 20 34 35 21 36 37 21 36 37 7 10 7 10 7 10 1 25 26 1 25 26 1 25 26 15 27 28 15 27 28 15 27 28 11 14 11 14 16 33 16 33 23 39 23 39 23 39 17 18 17 18 19 38 19 38 1 31 32 1 31 32 1 31 32 17 40 17 40 16 41 16 41 22 42 22 42 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 22 43 22 43 51 52 51 52 11 41 11 41 19 50 19 50 18 50 18 -178.2117 -57.2485 61.7152 -178.8547 61.2365 -58.1491 140.8202 21.6813 -96.9925 -84.8617 155.9994 37.3256 68.4705 -54.0448 -168.1648 -64.7287 172.756 58.636 163.8755 44.242 -71.7163 -62.3287 178.0377 62.0794 119.7793 -59.9017 -116.0068 64.3123 3.404 -176.2769 -170.5722 69.1853 -50.5966 63.9101 -56.3323 -176.1143 -51.2313 -171.4737 68.7443 64.5201 -173.0417 -56.9997 -171.413 -48.9748 67.0671 -56.9914 65.4468 -178.5112 -179.0538 1.3521 0.6277 -178.9665 179.1771 -1.1179 -0.5164 179.1885 121.7052 -58.112 0.6429 -179.1743 -117.4244 62.7584 -0.2778 179.9264 179.3394 -0.4564 179.9766 0.5253 0.3766 -179.0747 176.6964 -62.9213 56.5294 -63.4633 56.919 176.3697 51.9261 172.3084 -68.241 0.0322 -179.9109 -179.6759 0.3811 -0.2074 179.9819 179.5863 -0.2244 0.205 -179.9026 -179.5891 0.3033 -58.712 62.1017 -178.2745 62.8272 -176.3591 -56.7353 178.4382 -60.7481 58.8758 -53.3558 -173.183 67.1832 65.5439 -54.2832 -173.9171 -179.1662 61.0066 -58.6272 -0.0362 -179.8601 179.4207 -0.4032 -0.1039 179.9942 179.7081 -0.1937 0.3363 -179.8564 -179.7212 0.0862 0.1445 179.9752 -179.7459 0.0849 -0.2328 179.9354 179.5915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,20,21,15,12,13,22,19,16,6,18,17,14,10,8,9,5,11,3,7,4,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3/rA:52ONCC3CCC3CCC3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2;s1s8;s4;s7;s2;s2;s7;s6;s10;s11s16;s11;s14;s12;s13;s18s19;s15;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4147771 0.0949747 0.0905081 -9.91269 -9.91058 -9.91020 -9.91018 -9.90803 -9.90215 -9.90168 -9.90128 -9.90099 -9.90087 -9.89952 -9.89905 -9.89779 -9.89091 -9.88730 -9.87713 -9.87574 -9.87486 -0.93512 -0.82645 -0.80214 -0.75758 -0.73702 -0.70163 -0.69177 -0.68149 -0.67337 -0.67037 -0.64699 -0.62750 -0.59468 -0.56848 -0.56498 -0.55761 -0.55180 -0.54079 -0.50864 -0.49447 -0.49002 -0.46825 -0.45339 -0.44441 -0.43955 -0.43361 -0.42051 -0.41627 -0.40682 -0.39906 -0.38859 -0.38413 -0.38189 -0.37795 -0.37224 -0.36846 -0.36464 -0.35780 -0.35547 -0.35037 -0.34770 -0.33315 -0.32834 -0.32723 -0.31837 -0.31374 -0.30648 -0.30291 -0.29877 -0.29343 -0.28877 -0.28606 -0.28167 -0.27810 -0.27314 -0.26084 -0.24832 -0.22235 -0.21737 -0.19901 -0.19215 -0.15635 -0.06438 -0.03793 -0.01091 -0.00647 0.05402 0.05923 0.08198 0.08803 0.09272 0.09636 0.09776 0.11057 0.11573 0.11671 0.12285 0.12465 0.12664 0.12906 0.13090 0.13469 0.13476 0.13779 0.14196 0.14627 0.15082 0.15160 0.15747 0.16077 0.16848 0.16991 0.17601 0.17704 0.18010 0.18596 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0.04864 0.06014 -0.01562 -0.06854 -0.00144 -0.01239 0.04346 0.00528 0.00404 -0.01239 0.02008 -0.00133 -0.01703 -0.00664 -0.01620 -0.02450 0.01729 0.01419 0.05729 -0.01682 0.01749 -0.06058 0.01873 0.04646 -0.41910 0.25492 -0.23966 -0.00586 0.26189 0.01060 -0.03681 0.01813 -0.15454 -0.13455 0.13571 0.29318 0.02387 -0.64745 -0.01843 -0.32651 0.09467 0.04407 0.09384 -0.00944 0.31334 0.53728 -0.07200 -0.11583 -0.67401 0.15303 0.09596 0.44545 0.09415 -0.33979 -0.15973 0.05441 0.53205 0.31537 0.16840 -0.08826 0.40404 -0.75120 -0.08927 0.01643 -0.48313 -0.10968 -0.21785 -0.24118 0.67920 -0.08443 0.02734 -0.22308 -0.55990 -0.44754 0.18121 -0.09111 -0.09324 -0.24840 -0.29303 1.00934 0.08149 -0.17609 -0.45344 -0.32732 0.58459 -0.03883 -0.09558 -0.48286 -0.30263 0.03418 -0.42502 0.17490 -0.35669 0.07333 0.11548 0.18812 0.07211 0.09094 -0.09770 0.14751 -0.10782 -0.19768 -0.37438 -0.15769 0.16675 0.57035 -0.53965 0.02942 -0.44899 0.23744 -0.70009 -0.19489 -0.60880 -0.55474 0.10552 -0.54793 1.32577 0.86854 0.63516 -0.51512 -0.23453 0.05390 0.72656 -0.20560 0.59636 -1.60967 0.62678 -0.12686 -0.81901 0.00030 0.14696 -0.41949 -0.08030 0.02875 0.19729 -0.40916 -0.16693 0.14753 -0.08086 0.45614 -0.13433 -0.43857 0.38989 -0.21512 0.08824 0.25721 0.47136 0.17898 0.51956 -0.08482 0.46337 0.09289 0.02007 -0.06579 -0.13005 -0.24232 -0.08156 0.04850 -0.00257 -0.04511 0.06104 -0.04490 0.04633 0.38178 -0.18895 0.05197 1.55646 0.94360 0.53271 0.14969 -0.15281 0.29463 0.54064 1.95000 -0.61481 0.31211 0.59144 -0.13175 -0.82357 -0.30113 0.70898 0.97801 -0.13239 0.97441 0.29507 -0.50791 -1.41031 -0.05935 0.53912 -0.05620 -0.63316 0.08057 -0.02551 -0.09289 -0.01402 0.00536 0.00689 -0.00032 0.00710 -0.00714 -0.01055 0.02194 0.01303 -0.03782 0.01624 0.02649 0.00592 0.03006 -0.01921 0.04590 -0.01497 0.00997 0.00343 0.00100 0.00243 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.0131 -0.2546 -0.4952 1.1561 -132.1697 -133.7262 -136.3823 3.2673 9.1024 -2.5159 1.9230 0.3665 -2.2896 3.2673 9.1024 -2.5159 12.8728 -28.2798 76.3063 -19.5837 -44.1259 17.0761 -20.8525 11.1375 26.7956 12.2263 -12329.6959 -2015.4206 -2399.5780 -618.2573 -792.0716 -628.8947 -408.3226 -1104.4624 -363.2412 -2356.9728 -2344.6122 -732.8126 -28.1986 -345.3997 -258.2748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,20,21,15,12,13,22,19,16,6,18,17,14,10,8,9,5,11,3,7,4,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3/rA:52ONCC3CCC3CCC3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2;s1s8;s4;s7;s2;s2;s7;s6;s10;s11s16;s11;s14;s12;s13;s18s19;s15;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4245961 0.0891073 0.0850651 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= 272 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 15474 LenP2D= 46819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.02D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 272 273 273 273 273 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.826976229813 -945.985246695454 -0.158270465642 -946.241647847039 -0.256401151585 -946.243103960945 -0.001456113906 -946.249624399556 -0.006520438611 -946.249835425566 -0.000211026010 -946.249849423085 -0.000013997519 -946.249856319901 -0.000006896816 -946.250126818832 -0.000270498931 -946.250131985982 -0.000005167150 -946.250130896186 0.000001089796 -946.250132199928 -0.000001303742 -946.250132215959 -0.000000016031 -946.250132216286 -0.000000000327 -946.250132216371 -0.000000000085 -946.250132216419 -0.000000000048 -946.250132216 16 9.420718176275e+02 -5.854666147454e+03 2.138658892390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 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. 3.98596656e-01 -1.00181894e-01 -1.94810360e-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 52 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002770827 -0.000207368 0.005655306 -0.002654471 -0.008199366 0.012800707 0.001984038 -0.005049452 -0.003155895 0.004151256 -0.011293663 0.014429685 -0.002129666 -0.008586791 0.011263970 0.011588322 0.006769813 0.002707120 0.009286276 0.002576045 0.007403394 0.007760632 0.007350834 -0.011822843 -0.004152878 -0.002367388 0.017317649 -0.005003098 0.008636079 -0.010688643 -0.013626725 -0.003653239 -0.012212443 0.004704016 0.008330340 -0.011250704 -0.004278438 0.007707602 -0.006662114 0.011898055 0.014360102 0.002920522 0.003958723 -0.003002738 -0.016783973 0.007142547 0.015749159 -0.003257252 -0.007909883 -0.014113630 0.001066313 -0.002763473 0.011708375 -0.010613715 -0.007303910 -0.014833308 0.002244326 0.000656844 -0.002434262 0.003946892 0.001923358 -0.001331011 -0.002506420 0.001127444 -0.013478789 0.010035798 -0.007252617 0.002792305 0.021676859 0.001657793 0.014876367 -0.010175137 -0.003083350 0.005765404 -0.004816210 -0.002158887 -0.001722359 -0.005441014 -0.004298767 -0.001325680 -0.000219410 -0.000468551 -0.001267998 -0.004217965 0.002073880 -0.000855045 -0.004653577 0.000407851 -0.002081259 -0.001663841 0.005365864 0.003681104 -0.001909976 0.005385154 -0.002773724 -0.004153668 0.003041467 0.003960093 0.000782669 0.001089530 -0.003664633 -0.000302800 -0.003765813 0.000719461 0.002705039 0.002215506 0.003577981 0.002499799 -0.000683604 -0.001801988 0.002106166 -0.002544000 -0.004534865 0.000694398 -0.005617350 -0.001438916 0.001167972 -0.001804347 0.002536035 -0.003569579 -0.004117103 -0.000976348 -0.003501463 -0.003910943 -0.000883171 -0.003432034 0.001759057 -0.002677028 0.003625304 -0.006508005 0.000184666 0.002364934 0.002913287 -0.005474189 -0.000044437 0.004358124 0.004242474 0.003372430 -0.003246466 0.002333855 -0.002352040 0.002659471 -0.006926890 -0.001841555 0.005181312 0.001028255 0.003569721 -0.003009706 -0.003874401 -0.000558117 0.012442218 0.006351153 0.001005381 -0.011669146 -0.004408004 0.004444466 0.021676859 0.006614284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.264495779805 -946.264506687779 -0.000010907975 -946.264506611963 0.000000075816 -946.264506756850 -0.000000144887 -946.264506765042 -0.000000008192 -946.264506769088 -0.000000004046 -946.264506769239 -0.000000000151 -946.264506769330 -0.000000000090 -946.264506769 8 9.412042394645e+02 -5.801327925384e+03 2.112456912193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756276 -13.981190 -9.939519 -9.933076 -9.917310 -9.915781 -9.915604 -9.915060 -9.914533 -9.913029 -9.907340 -9.906059 -9.905907 -9.905508 -9.905136 -9.904164 -9.903645 -9.903107 -9.895605 -9.890067 -9.882844 -9.880890 -9.880178 -0.926642 -0.828912 -0.794838 -0.751929 -0.731996 -0.697574 -0.689410 -0.680114 -0.670588 -0.669059 -0.643851 -0.626055 -0.596255 -0.568739 -0.566292 -0.554043 -0.551342 -0.539874 -0.508173 -0.493234 -0.485852 -0.465762 -0.453361 -0.441396 -0.439412 -0.430891 -0.420392 -0.415610 -0.406329 -0.394584 -0.388736 -0.385102 -0.379688 -0.376500 -0.371013 -0.364748 -0.364085 -0.355090 -0.353418 -0.348853 -0.344286 -0.332624 -0.329593 -0.324438 -0.321097 -0.311999 -0.308657 -0.304327 -0.299831 -0.294217 -0.290960 -0.287529 -0.283917 -0.281319 -0.277080 -0.261556 -0.249249 -0.221414 -0.216360 -0.200386 -0.190737 -0.153845 -0.069403 -0.041431 -0.015017 -0.009565 0.047961 0.055456 0.081562 0.084053 0.090374 0.096695 0.098278 0.107053 0.113698 0.113765 0.121846 0.123565 0.125119 0.127221 0.129358 0.130510 0.134822 0.136639 0.138492 0.145911 0.150124 0.153238 0.154790 0.157258 0.161315 0.165808 0.172218 0.175770 0.177252 0.180815 0.182948 0.186848 0.190049 0.194825 0.201033 0.202315 0.209811 0.215202 0.216632 0.223935 0.229021 0.237226 0.238582 0.239612 0.241853 0.243104 0.251976 0.255277 0.261386 0.266522 0.270976 0.277950 0.280768 0.292707 0.293872 0.295799 0.304952 0.307856 0.319204 0.320938 0.322448 0.325232 0.331957 0.335968 0.342692 0.344362 0.346356 0.351400 0.354618 0.363157 0.366377 0.371377 0.377030 0.378237 0.381420 0.387684 0.390409 0.396718 0.397774 0.402819 0.405061 0.412190 0.418474 0.421292 0.427566 0.431598 0.435986 0.442015 0.447573 0.456140 0.469692 0.472899 0.482659 0.483862 0.490571 0.498787 0.508592 0.518566 0.526549 0.532612 0.547173 0.559322 0.579227 0.581865 0.590884 0.597707 0.602366 0.612583 0.616065 0.623285 0.644779 0.655572 0.668332 0.698883 0.727173 0.742159 0.765549 0.779626 0.785963 0.818180 0.825368 0.835850 0.852056 0.869350 0.874873 0.881395 0.894349 0.918754 0.920684 0.930986 0.946064 0.950086 0.954522 0.965273 0.972509 0.975776 0.984075 0.993338 1.001796 1.009620 1.021275 1.043097 1.050879 1.067133 1.071578 1.082183 1.085406 1.093101 1.102545 1.110635 1.119262 1.128989 1.138757 1.151964 1.160111 1.174230 1.182001 1.187835 1.193817 1.220875 1.243582 1.252924 1.257294 1.277759 1.287265 1.306506 1.313355 1.368149 1.371265 1.405418 1.444204 1.453935 1.481188 1.493298 1.511613 1.788056 22.301992 22.433640 22.478654 22.491519 22.534592 22.559596 22.566381 22.574301 22.586904 22.616254 22.635728 22.642450 22.645723 22.654315 22.674998 22.698024 22.703414 22.711137 22.743825 22.770887 22.799278 31.534149 41.551679 29.117826 22.049946 15.958549 15.958543 15.953774 15.953293 15.954680 15.959248 15.959429 15.957723 15.956660 15.955331 15.955113 15.955339 15.954603 15.954259 15.954155 15.954118 15.956880 15.956787 15.956924 15.957106 15.957464 2.465923 1.726226 1.467773 1.471844 1.478324 1.562092 1.503727 1.402414 1.604404 1.589577 1.612539 1.581804 1.547871 1.396761 1.480322 1.451188 1.469982 1.464882 1.393963 1.392685 1.260424 1.099434 1.431101 1.227029 1.201547 1.045382 1.082492 1.185061 1.084189 1.263937 1.237118 1.180531 1.226955 1.136732 1.356500 1.213028 1.191946 1.206931 1.247121 1.271138 0.994428 1.206659 1.217097 1.170953 1.280510 1.276129 1.293087 1.169732 1.283684 1.251102 1.224048 1.143632 1.280806 1.332077 1.450093 1.968053 1.183272 1.172060 1.119435 2.136285 1.247509 1.740825 1.400049 1.422502 1.318113 1.439123 1.581008 1.733134 1.115454 1.284659 1.139780 1.255267 1.074887 1.189235 1.237104 1.246023 1.282509 1.169689 1.182874 1.191395 1.470262 1.138427 1.193990 1.321089 1.218428 1.239333 1.321437 1.129740 1.467348 1.174290 1.178467 1.271494 1.112553 1.140991 1.109186 1.233954 1.347754 1.131720 1.337326 1.502714 1.250034 1.447642 1.315907 1.317006 1.105646 1.287971 1.195972 1.353355 1.016832 1.245897 1.347853 1.361941 1.237720 1.322953 1.241932 1.342019 1.386141 1.556860 1.434044 1.527705 1.451635 1.670747 1.538918 1.506476 1.367735 1.598723 1.473526 1.551736 1.726740 1.606573 1.558562 1.540456 1.699497 1.617917 1.707207 1.860635 1.714883 2.015034 1.829697 1.738299 1.629007 1.671827 1.885942 2.208204 1.965324 1.715836 2.132367 1.889388 1.982811 1.956955 1.922473 2.486958 2.009207 1.842161 1.592298 2.339302 2.100285 1.976158 1.839107 2.099146 2.174755 2.196172 2.051199 1.853007 2.093785 2.145700 1.964079 1.800897 2.235906 1.769396 1.874379 2.185503 2.334727 2.166436 2.185430 2.018135 3.046610 2.772443 2.156063 2.959432 2.353166 2.401327 2.261191 2.268847 2.251639 2.480084 2.345815 2.532139 2.530090 2.891921 2.855467 2.847452 2.939360 2.870789 2.824851 2.927767 2.950610 2.886101 3.047890 2.869475 2.913492 2.946155 2.979147 2.809718 2.929189 2.944639 2.857363 2.758128 2.785058 2.595507 2.654289 2.632183 2.703414 2.629011 2.787414 2.656981 2.714592 2.640489 2.685258 2.635563 2.598760 2.675588 2.702343 2.633650 2.682348 2.704170 3.027143 2.908529 3.049772 2.690759 2.797466 2.739173 2.893650 2.732325 3.014404 2.900233 2.973942 2.879346 3.005801 3.875531 2.943411 5.119909 57.409505 57.396239 57.406232 57.405024 57.400809 57.407954 57.408995 57.399723 57.408252 57.399766 57.384087 57.402255 57.386203 57.388892 57.402551 57.402187 57.382626 57.400284 57.398932 57.390583 57.378807 80.072184 105.845598 9.412042394645D+02 PT6124S Wed Nov 8 16:41:52 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13234 0.85940 0.94024 0.91229 0.95833 1.34597 1.12749 0.15578 0.46756 0.36561 1.15948 0.83083 0.83612 0.76077 0.88514 0.98088 1.12016 0.06037 0.13347 0.32893 1.17427 0.81395 0.71804 0.64088 0.86246 0.90257 0.87655 0.03067 0.13215 0.06266 1.17435 0.81377 0.75298 0.39533 0.84535 0.89539 0.86010 0.00710 -0.18291 0.01585 1.17441 0.81407 0.74603 0.63289 0.80084 0.95337 0.83730 0.04448 0.21426 0.10758 1.17426 0.81415 0.72657 0.66221 0.90569 0.87449 0.90149 0.15124 0.14853 0.17244 1.17431 0.81370 0.75133 0.47295 0.86079 0.89941 0.86586 0.00393 0.02458 0.00918 1.17435 0.81415 0.73351 0.64312 0.79257 0.94869 0.88609 0.03947 0.21787 0.13886 1.17444 0.81407 0.75188 0.59061 0.72021 0.95735 0.90739 0.01382 0.21007 0.11192 1.17432 0.81399 0.74886 0.54905 0.85984 0.91618 0.86617 0.17741 0.20840 0.12860 1.17432 0.81376 0.75548 0.43609 0.85814 0.90035 0.86334 -0.09149 -0.03204 -0.07228 1.17435 0.81425 0.73360 0.61755 0.89511 0.88635 0.84052 0.18100 0.15650 0.08556 1.17435 0.81423 0.73393 0.61461 0.89907 0.80920 0.91322 0.10718 0.09482 0.15924 1.17434 0.81393 0.75298 0.52810 0.86920 0.89901 0.86317 0.20511 0.07896 0.18658 1.17446 0.81409 0.76408 0.42271 0.87629 0.79178 0.92284 0.08148 0.16771 -0.03087 1.17436 0.81408 0.75244 0.52514 0.85114 0.91228 0.86423 0.09597 0.09984 0.17507 1.17434 0.81397 0.75188 0.55495 0.86930 0.90116 0.86299 0.21623 0.14517 0.17984 1.17435 0.81396 0.75323 0.54086 0.86163 0.89357 0.87411 0.20410 0.10840 0.21068 1.17437 0.81407 0.75284 0.52932 0.84970 0.91208 0.86367 0.09574 0.12607 0.16591 1.17421 0.81439 0.72725 0.66643 0.92475 0.91866 0.88455 0.22825 0.20804 0.14747 1.17422 0.81433 0.72757 0.67108 0.88979 0.92622 0.90596 0.15702 0.23299 0.20593 1.17438 0.81411 0.75397 0.52623 0.85224 0.91487 0.85708 0.13404 0.14640 0.07142 1.17440 0.81424 0.75241 0.58893 0.90611 0.80442 0.93103 0.26192 0.26803 0.13864 0.50815 0.26960 0.51982 0.29277 0.51807 0.27175 0.50767 0.25038 0.51159 0.28040 0.51294 0.26838 0.51299 0.27507 0.51817 0.28191 0.51996 0.28867 0.52081 0.24097 0.51437 0.26862 0.51507 0.27213 0.51531 0.27840 0.51608 0.29331 0.51829 0.25487 0.51819 0.24172 0.51979 0.25256 0.51958 0.23801 0.51959 0.23945 0.51936 0.24849 0.51593 0.25411 0.51552 0.26430 0.51266 0.26666 0.51020 0.25543 0.51422 0.27306 0.51646 0.26826 0.51951 0.24927 0.52107 0.25580 0.52115 0.26159 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264991 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13237 0.85940 0.94089 0.92198 0.94825 1.35527 1.11092 0.16977 0.47160 0.37159 1.15935 0.83101 0.82583 0.73065 0.88922 0.98164 1.15009 0.05950 0.11638 0.34899 1.17429 0.81397 0.71924 0.64049 0.85198 0.90252 0.87867 0.02410 0.15090 0.08179 1.17439 0.81381 0.75029 0.43542 0.83860 0.87920 0.85822 -0.00484 -0.15240 0.01062 1.17444 0.81409 0.74422 0.63066 0.79839 0.95483 0.82096 0.03521 0.21848 0.10170 1.17428 0.81416 0.72575 0.67552 0.90248 0.86588 0.90288 0.13256 0.14205 0.17523 1.17436 0.81374 0.74974 0.50835 0.85055 0.88457 0.86577 0.00774 0.03155 -0.02781 1.17432 0.81418 0.73261 0.63627 0.79547 0.95351 0.88569 0.02937 0.22303 0.14001 1.17445 0.81410 0.74878 0.59462 0.72276 0.95367 0.89788 0.00843 0.20152 0.11676 1.17436 0.81401 0.74935 0.55719 0.85567 0.89979 0.86565 0.19735 0.19766 0.11610 1.17436 0.81380 0.75492 0.44963 0.84974 0.88931 0.86445 -0.07544 -0.01869 -0.10414 1.17436 0.81427 0.73356 0.62073 0.89672 0.87361 0.85046 0.17632 0.14558 0.10020 1.17435 0.81426 0.73347 0.61096 0.89716 0.81338 0.91221 0.09665 0.09841 0.15959 1.17437 0.81397 0.75215 0.55123 0.86179 0.87974 0.87338 0.20586 0.09513 0.18416 1.17450 0.81411 0.76244 0.44789 0.90280 0.73465 0.92781 0.05276 0.22197 -0.03519 1.17439 0.81411 0.75192 0.53700 0.84524 0.89634 0.86968 0.09746 0.12009 0.16405 1.17437 0.81400 0.75140 0.57286 0.86225 0.88512 0.86804 0.21759 0.14707 0.17210 1.17438 0.81399 0.75230 0.55853 0.85375 0.87976 0.87865 0.19412 0.11722 0.20932 1.17441 0.81410 0.75335 0.53525 0.84250 0.89349 0.86967 0.09253 0.13892 0.14958 1.17426 0.81441 0.72581 0.67730 0.91523 0.91340 0.87601 0.22794 0.21321 0.14849 1.17425 0.81435 0.72563 0.68431 0.88367 0.92052 0.90300 0.15761 0.22821 0.20737 1.17441 0.81414 0.75379 0.53654 0.84933 0.89735 0.85972 0.15324 0.14688 0.06154 1.17446 0.81428 0.75331 0.59640 0.92507 0.75520 0.92730 0.25127 0.29788 0.11631 0.51763 0.24524 0.51549 0.30245 0.51429 0.27386 0.50988 0.24643 0.51152 0.29369 0.51525 0.26773 0.51195 0.28460 0.51426 0.28757 0.51621 0.30097 0.51774 0.25123 0.51680 0.26777 0.51782 0.26334 0.51825 0.27696 0.51321 0.30210 0.51780 0.25099 0.51490 0.25739 0.51652 0.25825 0.51590 0.24528 0.51609 0.24718 0.51616 0.25688 0.51171 0.26283 0.51176 0.26874 0.50891 0.27565 0.50848 0.26355 0.50968 0.27880 0.51258 0.27261 0.51613 0.25561 0.51293 0.26916 0.51337 0.27311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282037 -0.092668 -0.237944 0.396691 -0.292990 -0.510773 0.141432 -0.384457 -0.232987 -0.427136 0.402067 -0.385791 -0.310424 -0.391779 -0.003747 -0.270276 -0.464787 -0.432025 -0.263789 -0.686045 -0.698922 -0.246942 -0.611474 0.237135 0.182059 0.211851 0.243684 0.194792 0.217017 0.203456 0.198176 0.182822 0.231034 0.215429 0.218842 0.204789 0.184690 0.231205 0.227715 0.225234 0.238813 0.236723 0.226964 0.225454 0.219509 0.215431 0.227964 0.211518 0.214807 0.228257 0.217919 0.213517 0.00000 4.23902727e-01 -1.32789728e-01 -2.99158765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0775 -0.3375 -0.7604 1.3613 -129.6007 -135.5884 -136.5515 4.2798 8.4364 -3.2671 4.3128 -1.6748 -2.6380 4.2798 8.4364 -3.2671 30.1340 -28.4322 71.2533 -13.5918 -40.4158 10.7059 -23.4772 8.9586 24.2433 14.4910 -13123.6847 -1997.6626 -2464.3210 -728.8959 -894.6903 -778.8411 -457.6798 -1169.1588 -416.8583 -2457.4596 -2515.9691 -755.5872 -26.6897 -370.7985 -306.4791 0 -946.2645068 8.686E-9 1.667E-5 3.2064613,-1.2451986,-1.9612627,3.1819324,6.2722915,-2.4289905 C01 [X(C21H29N1O1)] 0.4239027 -0.1327897 -0.2991588 @ 0.000018815 -0.000002130 -0.000012879 0.000021571 -0.000000759 0.000016672 0.000019247 -0.000011021 -0.000038754 0.000003721 0.000013392 -0.000002516 -0.000032561 0.000025424 0.000014228 -0.000063593 -0.000010800 0.000043398 0.000025615 0.000010664 0.000050806 0.000013832 0.000010537 -0.000012515 -0.000011746 -0.000011810 0.000005164 -0.000015282 0.000000643 -0.000026944 -0.000043803 -0.000015931 -0.000035358 -0.000015514 0.000003628 -0.000037495 -0.000002203 0.000036933 0.000010058 -0.000010173 0.000019324 -0.000021365 0.000025112 0.000011147 -0.000029889 0.000022761 0.000002337 0.000023837 0.000000209 -0.000021153 0.000022294 0.000010869 0.000014818 0.000006841 -0.000023037 -0.000015387 -0.000003278 0.000014010 -0.000005954 0.000029194 0.000003305 -0.000001845 -0.000008726 0.000014420 -0.000003716 0.000034087 0.000019900 0.000013042 0.000059884 0.000012470 -0.000007867 -0.000005713 0.000015426 -0.000016270 0.000007078 0.000001315 -0.000009377 -0.000001424 0.000014202 0.000005079 -0.000002454 0.000004337 0.000002041 -0.000017892 -0.000002085 0.000002235 -0.000002702 -0.000008466 -0.000009962 0.000005104 -0.000009226 -0.000003929 -0.000012485 -0.000001044 0.000006117 0.000005725 0.000001321 -0.000008059 0.000003793 0.000003748 0.000001933 -0.000001088 -0.000001116 0.000007855 0.000004923 0.000002979 -0.000010031 -0.000017531 -0.000002667 -0.000021112 0.000012093 -0.000005667 -0.000006500 0.000012445 0.000006649 0.000008113 0.000005545 -0.000011317 -0.000011698 -0.000003887 0.000004878 0.000008313 -0.000000913 -0.000002241 -0.000006669 0.000013295 0.000006940 0.000013555 0.000010409 0.000006953 0.000003663 -0.000011862 0.000000234 0.000008887 -0.000005006 -0.000005642 -0.000002060 -0.000009932 0.000009179 -0.000016205 -0.000004890 -0.000011553 -0.000001342 0.000002542 -0.000009926 -0.000015541 -0.000015771 -0.000005699 0.000007980 -0.000002519 -0.000013126 0.000003288 -0.000026600 0.000003669 0.000006181 -0.000027029 282.2307999999998 AuxInfo=1/0/N:23,20,21,15,12,13,22,19,16,6,18,17,14,10,8,9,5,11,3,7,4,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3/rA:52ONCC3CCC3CCC3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2;s1s8;s4;s7;s2;s2;s7;s6;s10;s11s16;s11;s14;s12;s13;s18s19;s15;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000201786 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:23,20,21,15,12,13,22,19,16,6,18,17,14,10,8,9,5,11,3,7,4,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3/rA:52ONCC3CCC3CCC3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2;s1s8;s4;s7;s2;s2;s7;s6;s10;s11s16;s11;s14;s12;s13;s18s19;s15;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12127.inp" -scrdir="/scratch/" chk=000201786-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 000201786 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000060 0.079860 0.023959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.013971e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.4022991128 288 668 288 85 85 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 52 52 52 1.00e+00 60 F C21H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,20,21,15,12,13,22,19,16,6,18,17,14,10,8,9,5,11,3,7,4,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,20.3,21.3/rA:52ONCC3CCC3CCC3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2;s1s8;s4;s7;s2;s2;s7;s6;s10;s11s16;s11;s14;s12;s13;s18s19;s15;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4245961 0.0891073 0.0850651 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 15474 LenP2D= 46819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.02D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 272 273 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.867241553402 -946.015900524611 -0.148658971210 -946.255606315448 -0.239705790836 -946.256248223582 -0.000641908134 -946.263918137582 -0.007669914000 -946.264328109991 -0.000409972410 -946.264383775935 -0.000055665944 -946.264391363492 -0.000007587556 -946.264369916578 0.000021446913 -946.264374665344 -0.000004748766 -946.264373759019 0.000000906325 -946.264374839342 -0.000001080323 -946.264374862094 -0.000000022753 -946.264374862374 -0.000000000279 -946.264374862453 -0.000000000079 -946.264374862460 -0.000000000007 -946.264374862 16 9.412049576640e+02 -5.801329023974e+03 2.112457392335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271426 IEndB= 271426 NGot= 402653184 MDV= 402481631 LenX= 402481631 LenY= 402398246 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652372 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= 660000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.43D+02 1.31D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.22D+02 2.73D+00. 156 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 4.43D-01 6.28D-02. 156 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 8.14D-05 8.97D-04. 77 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.51D-08 1.75D-05. 4 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.95D-12 8.20D-08. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.66D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 707 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.257 35.774 199.744 -10.869 6.885 243.777 442.009 87.586 318.300 -23.480 14.658 518.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7586.900S Wed Nov 8 17:13:36 2017 -18.75628 -13.98118 -9.93951 -9.93308 -9.91729 -9.91578 -9.91559 -9.91506 -9.91453 -9.91303 -9.90733 -9.90605 -9.90589 -9.90550 -9.90513 -9.90416 -9.90364 -9.90308 -9.89560 -9.89006 -9.88284 -9.88089 -9.88018 -0.92664 -0.82891 -0.79482 -0.75191 -0.73198 -0.69757 -0.68941 -0.68011 -0.67059 -0.66906 -0.64385 -0.62605 -0.59625 -0.56874 -0.56629 -0.55404 -0.55134 -0.53987 -0.50817 -0.49323 -0.48585 -0.46574 -0.45336 -0.44139 -0.43940 -0.43089 -0.42039 -0.41561 -0.40633 -0.39458 -0.38874 -0.38510 -0.37969 -0.37650 -0.37102 -0.36475 -0.36409 -0.35509 -0.35342 -0.34885 -0.34428 -0.33262 -0.32959 -0.32444 -0.32110 -0.31199 -0.30866 -0.30433 -0.29983 -0.29421 -0.29096 -0.28752 -0.28391 -0.28132 -0.27708 -0.26156 -0.24926 -0.22142 -0.21636 -0.20039 -0.19074 -0.15384 -0.06940 -0.04143 -0.01502 -0.00956 0.04796 0.05546 0.08156 0.08407 0.09039 0.09672 0.09829 0.10706 0.11371 0.11378 0.12186 0.12357 0.12513 0.12723 0.12936 0.13052 0.13482 0.13664 0.13850 0.14592 0.15014 0.15325 0.15480 0.15726 0.16132 0.16581 0.17222 0.17578 0.17725 0.18083 0.18295 0.18686 0.19004 0.19483 0.20104 0.20231 0.20982 0.21521 0.21664 0.22394 0.22903 0.23721 0.23859 0.23962 0.24185 0.24310 0.25199 0.25529 0.26141 0.26653 0.27100 0.27799 0.28078 0.29271 0.29388 0.29582 0.30495 0.30789 0.31922 0.32094 0.32245 0.32526 0.33201 0.33600 0.34268 0.34435 0.34635 0.35143 0.35464 0.36316 0.36634 0.37140 0.37703 0.37825 0.38149 0.38769 0.39041 0.39673 0.39784 0.40301 0.40508 0.41222 0.41849 0.42131 0.42760 0.43161 0.43599 0.44204 0.44759 0.45615 0.46971 0.47291 0.48266 0.48386 0.49059 0.49879 0.50860 0.51858 0.52657 0.53262 0.54718 0.55934 0.57930 0.58190 0.59087 0.59774 0.60239 0.61260 0.61608 0.62329 0.64477 0.65559 0.66835 0.69889 0.72716 0.74217 0.76555 0.77960 0.78595 0.81817 0.82534 0.83585 0.85205 0.86935 0.87488 0.88140 0.89436 0.91876 0.92068 0.93098 0.94607 0.95009 0.95453 0.96528 0.97251 0.97580 0.98409 0.99336 1.00179 1.00962 1.02127 1.04310 1.05088 1.06713 1.07158 1.08219 1.08541 1.09311 1.10256 1.11064 1.11926 1.12901 1.13875 1.15195 1.16011 1.17419 1.18200 1.18783 1.19383 1.22087 1.24358 1.25291 1.25725 1.27777 1.28728 1.30651 1.31337 1.36815 1.37129 1.40544 1.44422 1.45395 1.48119 1.49329 1.51161 1.78806 22.30200 22.43365 22.47867 22.49152 22.53459 22.55959 22.56639 22.57431 22.58691 22.61626 22.63573 22.64246 22.64572 22.65431 22.67501 22.69803 22.70342 22.71114 22.74384 22.77090 22.79929 31.53415 41.55167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282039 -0.092707 -0.237688 0.396519 -0.292899 -0.510835 0.141375 -0.384462 -0.232983 -0.426822 0.402024 -0.385822 -0.310197 -0.391877 -0.003728 -0.270372 -0.464699 -0.431857 -0.263750 -0.686051 -0.698972 -0.246957 -0.611473 0.237081 0.181994 0.211798 0.243681 0.194768 0.216984 0.203464 0.198173 0.182784 0.230961 0.215428 0.218861 0.204754 0.184653 0.231223 0.227680 0.225212 0.238778 0.236673 0.226949 0.225466 0.219498 0.215423 0.227953 0.211521 0.214814 0.228257 0.217934 0.213506 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 O N C C C C C C C C C C C C C C C C C C C C C -0.282039 -0.092707 -0.000607 0.396519 0.100893 -0.072386 0.141375 0.035987 0.147974 -0.195860 0.402024 0.048467 0.079210 -0.160654 0.223951 -0.045160 -0.225921 -0.195184 -0.036801 -0.025664 -0.044683 -0.018700 -0.180033 0.00000 3.25241298e-01 -4.17618377e-01 -8.21080736e-02 2.86256654e+02 3.57735066e+01 1.99743804e+02 -1.08691558e+01 6.88524096e+00 2.43776870e+02 -9.3429 -6.1077 -5.5037 0.0003 0.0005 0.0007 7.9435 15.4065 27.7097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4216 14.3437 26.9587 29.2719 43.3786 54.8608 62.9704 67.8359 78.3679 103.6223 113.2827 120.4791 146.0112 162.4351 174.5988 178.6931 200.9811 205.0645 222.2199 256.0061 270.2835 287.9532 305.8570 340.3686 363.7522 399.4608 403.8454 415.6367 452.0815 473.1638 480.8344 498.3695 502.7400 523.2920 539.1461 574.1326 615.5314 636.2274 668.8966 710.0057 743.7642 745.2971 770.9555 785.1616 791.6677 798.8833 808.6057 813.7043 828.0574 878.3362 879.4552 894.5239 905.2921 915.5548 939.7529 944.8353 952.2457 961.1216 976.0053 982.1731 992.5368 998.9604 1009.1342 1029.2221 1032.5599 1050.1244 1060.4574 1065.8853 1069.0571 1082.8444 1085.8316 1090.6472 1099.0604 1117.1162 1128.8085 1152.2614 1157.9415 1174.0701 1185.3805 1191.5246 1203.9635 1220.5048 1231.7358 1236.8634 1242.1490 1259.9507 1271.7942 1286.1956 1286.7185 1296.5082 1303.8409 1319.8976 1321.4867 1331.3935 1340.0921 1359.3629 1368.0605 1377.1737 1382.2670 1385.8672 1400.3132 1404.7337 1413.8279 1424.7017 1441.4667 1455.1926 1456.3460 1464.6156 1466.3079 1466.8625 1472.7244 1477.0041 1480.8124 1484.3076 1489.3658 1497.4993 1518.8589 1587.2984 1597.4323 1631.2015 1657.2887 2859.2000 2910.2335 2914.7170 2932.5953 2960.2594 2971.0692 2977.8747 2983.3081 2986.9185 2990.9453 3015.2106 3039.7746 3045.7172 3047.4624 3059.2730 3072.5627 3076.2919 3079.1100 3081.2636 3089.0773 3092.5942 3117.2027 3120.0972 3127.2525 3133.3820 3151.7742 3153.2942 3166.3697 3191.4527 4.8849 3.8466 3.3112 3.8596 3.8442 2.7921 3.0027 2.8274 2.4209 2.7678 2.4961 4.1286 2.4823 2.7961 2.2956 2.8939 2.7983 2.4252 1.1386 3.2708 1.9617 1.8676 3.0982 3.1069 4.1123 2.7805 2.7745 2.7979 2.3735 3.2072 3.2713 4.3129 3.0989 4.4247 3.2724 2.7332 3.9991 2.1195 2.6340 3.9620 1.8638 1.7825 1.1365 5.4242 1.7716 1.1564 1.1758 1.5750 3.4190 1.7581 1.9051 1.9866 1.9894 1.4661 2.5064 1.5406 2.3176 1.3786 2.5091 1.3664 1.3548 2.5158 1.2420 3.2804 2.3241 4.0545 2.3133 1.9848 1.8848 2.3032 2.4494 2.3402 2.5234 1.6966 1.8645 1.4123 1.3520 1.1097 1.2653 1.2958 2.0723 1.3961 1.7480 1.9041 1.6778 1.7073 1.1194 1.2142 1.2420 1.2673 1.3013 1.3427 1.3959 1.3437 1.2389 1.4091 1.3514 1.2453 1.9178 1.2492 1.5064 2.6920 4.1413 1.1858 2.4879 2.3767 1.0658 1.0962 1.0741 1.0647 1.0617 1.0580 1.0544 1.0682 1.0801 1.0759 3.6866 7.3951 5.2622 6.4043 4.6867 1.0715 1.0687 1.0556 1.0566 1.0656 1.1046 1.0351 1.0367 1.1026 1.0613 1.0867 1.0995 1.0846 1.0947 1.0922 1.0988 1.0989 1.0656 1.1008 1.1004 1.0883 1.0858 1.0864 1.0908 1.0888 1.0946 1.0988 1.0987 1.1144 0.0001 0.0005 0.0014 0.0019 0.0043 0.0050 0.0070 0.0077 0.0088 0.0175 0.0189 0.0353 0.0312 0.0435 0.0412 0.0544 0.0666 0.0601 0.0331 0.1263 0.0844 0.0912 0.1708 0.2121 0.3206 0.2614 0.2666 0.2848 0.2858 0.4231 0.4456 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3.1840 3.7427 0.8390 2.7271 3.4993 7.2000 0.8675 8.2148 5.7380 5.6149 0.5332 3.8307 7.1117 7.0925 6.2423 2.1379 2.3906 5.7177 5.7666 6.2518 0.0682 90.1926 5.5736 1.0614 47.6351 1.0253 2.7450 5.7895 1.4619 29.2925 0.2672 25.9642 48.8528 6.1338 0.8293 8.9851 2.7148 0.6950 11.8674 9.6875 11.6188 8.2932 201.6828 91.5399 2.1065 32.8278 1.8008 30.9517 24.7635 12.9583 4.0258 3.9089 0.7798 9.2158 3.1429 0.5788 1.3445 28.1420 4.8952 19.9071 5.3585 0.5479 2.8925 0.7629 9.4161 12.5452 2.7523 25.6916 1.6637 6.7528 1.2656 7.8822 3.1193 10.0217 27.0219 13.3608 24.9442 3.4642 1.7564 3.2306 5.2371 5.3068 0.8583 9.6744 23.8530 20.2217 1.2148 3.2164 0.8381 8.1380 2.3833 19.0495 1.2037 9.2919 5.1927 5.2214 0.1657 16.9740 88.6162 51.5543 36.0188 88.5280 17.6099 47.8167 28.3070 28.5223 37.4879 45.0892 21.2032 11.6043 8.3817 42.0630 14.9931 44.8437 70.6664 29.0830 53.2324 42.5690 10.4856 6.9651 1.1849 21.8774 9.7164 36.3912 38.0084 22.3585 28.8253 8 7 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 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