Gaussian 09 GINC-KIMIK2123 CBGUSER 000065831 EM64L-G09RevD.01 31-May-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 306.2075999999998 0 1 AuxInfo=1/0/N:12,24,22,23,9,13,8,14,10,11,19,20,7,6,21,15,17,18,16,5,1,4,2,3/E:(3,4)(11,12)(17,18)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53O1OOONCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s6;s11;s13;s1s14;s15;s2s16;s3s16;s17;s18;s4s19s20;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18463.inp" -scrdir="/scratch/" chk=000065831.chk nprocshared=8 mem=31GB #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 000065831 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 19 19 20 20 22 22 22 23 23 23 24 24 24 15 17 22 18 23 21 24 7 10 11 7 8 12 25 26 27 9 28 29 10 30 31 32 33 13 34 35 36 37 38 14 39 40 15 41 42 16 17 18 19 20 21 43 21 44 45 46 47 48 49 50 51 52 53 1.2288 1.363 1.426 1.363 1.4259 1.3611 1.4266 1.4706 1.469 1.4628 1.538 1.5326 1.5276 1.0989 1.0985 1.0935 1.5251 1.0975 1.0962 1.5286 1.0975 1.0959 1.0968 1.098 1.53 1.0972 1.0975 1.0951 1.0951 1.0953 1.5313 1.0992 1.0946 1.5221 1.0963 1.0956 1.4908 1.379 1.379 1.3948 1.3947 1.3949 1.0849 1.3949 1.0852 1.0953 1.0951 1.0953 1.0938 1.0935 1.0947 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 17 18 21 7 7 10 7 7 7 8 8 12 5 5 5 6 6 26 6 6 6 9 9 28 8 8 8 10 10 30 5 5 5 9 9 32 5 5 5 13 13 34 6 6 6 36 36 37 11 11 11 14 14 39 13 13 13 15 15 41 1 1 14 15 15 17 2 2 16 3 3 16 17 17 21 18 18 21 4 4 19 2 2 2 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 2 3 4 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 10 11 11 8 12 25 12 25 25 6 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 14 16 16 17 18 18 16 19 19 16 20 20 21 43 43 21 44 44 19 20 20 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.002 117.0054 117.0681 111.1965 110.477 110.4621 110.5869 110.7812 108.5045 110.666 108.3681 107.8341 111.1959 110.7908 111.894 110.1977 105.0077 107.5497 110.5093 110.0319 110.3143 109.2488 109.6741 106.9907 111.3344 109.4666 109.6705 109.609 109.7278 106.9299 111.0765 109.7909 110.9009 108.1055 109.5772 107.2743 110.2345 109.8555 111.3995 108.8248 109.1874 107.2588 110.8111 110.7348 111.3501 107.794 108.0035 108.0106 112.2897 107.2654 113.3201 107.5721 111.8812 103.8796 113.3931 109.3352 111.125 108.5964 106.4203 107.7752 122.2813 119.0894 118.6221 118.8397 118.8377 122.3226 122.12 119.0399 118.8401 122.1216 119.0382 118.8402 119.999 123.8605 116.1406 120.0016 116.6203 123.378 119.9985 120.005 119.9965 111.6778 107.0456 111.6823 106.7622 112.5029 106.763 111.4386 108.2179 110.0873 108.5982 109.835 108.592 111.5715 111.5761 107.1586 112.2989 106.936 106.9382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 17 17 17 23 23 18 18 18 24 24 21 21 21 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 12 12 12 25 25 25 7 7 7 12 12 12 25 25 25 7 7 7 8 8 8 25 25 25 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 11 11 11 39 39 39 40 40 40 13 13 41 41 42 42 1 1 14 14 15 15 18 18 15 15 17 17 2 2 16 16 3 3 16 16 17 17 43 43 18 18 44 44 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 22 22 22 18 18 23 23 23 21 21 24 24 24 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 19 45 46 47 16 20 48 49 50 19 20 51 52 53 6 26 27 6 26 27 9 32 33 9 32 33 13 34 35 13 34 35 5 26 27 5 26 27 5 26 27 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 10 30 31 10 30 31 10 30 31 5 32 33 5 32 33 5 32 33 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 1 16 1 16 1 16 17 18 17 18 2 19 2 19 3 20 3 20 21 43 21 43 21 44 21 44 4 20 4 20 4 19 4 19 -179.998 -0.0013 63.481 179.9992 -63.4792 -89.9998 89.9731 53.7531 173.0909 -68.3704 179.9999 -0.0073 63.2947 -63.2251 -179.9678 -59.3904 63.5211 -176.4663 177.5808 -59.5078 60.5049 59.1788 178.6928 -62.9327 -177.7839 -58.2698 60.1047 -57.3423 -177.2594 64.0347 179.2026 59.2855 -59.4204 56.027 -67.2248 177.2275 179.1042 55.8524 -59.6953 -62.703 174.0452 58.4975 -52.5965 68.1361 -174.0477 -175.7406 -55.0079 62.8082 66.2163 -173.0511 -55.235 59.163 178.7308 -61.0742 -177.8054 -58.2377 61.9573 -59.4368 60.131 -179.6741 52.8651 -68.4797 174.4971 -68.3333 170.3219 53.2988 174.6944 53.3496 -63.6736 -56.087 -176.6026 66.7908 65.1748 -55.3409 -171.9475 -177.6857 61.7987 -54.8079 -59.875 -177.8501 68.1001 60.663 -57.3121 -171.3619 177.4404 59.4653 -54.5845 -176.7884 -55.4549 63.3881 -58.9953 62.3383 -178.8187 54.4794 175.813 -65.344 -31.2556 147.7587 -153.0028 26.0115 91.2148 -89.7709 -90.9501 89.0109 90.0035 -90.0355 -0.0422 179.9611 179.9983 0.0015 0.0206 -179.9524 179.9802 0.0072 179.994 -0.0018 -0.0092 179.995 -179.9821 0.1063 -0.0082 -179.9199 -179.9992 0.0081 -0.003 -179.9958 -179.992 0.0007 -0.0866 179.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 16751 LenP2D= 50690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.29D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00309 0.00381 0.00540 0.00554 0.00624 0.00676 0.00917 0.01054 0.01191 0.01339 0.01342 0.01787 0.01914 0.02025 0.02153 0.02156 0.02168 0.02185 0.02205 0.02213 0.02261 0.02277 0.02324 0.02472 0.03086 0.03376 0.03548 0.03793 0.03859 0.04081 0.04326 0.04505 0.04572 0.04676 0.04841 0.04942 0.05183 0.05249 0.05491 0.05554 0.05568 0.05632 0.05983 0.06127 0.07243 0.08023 0.08067 0.08206 0.09132 0.09154 0.09328 0.09503 0.09595 0.09687 0.09974 0.10060 0.10295 0.10710 0.10736 0.10849 0.12047 0.12222 0.12959 0.13137 0.14210 0.15089 0.15397 0.15715 0.15861 0.15980 0.15998 0.16000 0.16001 0.16003 0.16008 0.16011 0.16021 0.16039 0.16080 0.16154 0.16684 0.18535 0.20295 0.20490 0.21933 0.22568 0.23196 0.23665 0.24074 0.24715 0.24815 0.24966 0.25082 0.25089 0.25659 0.27651 0.28177 0.28336 0.29202 0.29306 0.29370 0.29752 0.29926 0.30913 0.32144 0.33055 0.33739 0.33811 0.33828 0.33892 0.33929 0.33960 0.33988 0.34035 0.34040 0.34106 0.34118 0.34145 0.34151 0.34170 0.34203 0.34206 0.34209 0.34222 0.34236 0.34245 0.34252 0.34269 0.34348 0.34411 0.34440 0.34548 0.34864 0.35277 0.35370 0.35435 0.36570 0.37510 0.38505 0.40096 0.41604 0.41910 0.43733 0.45007 0.46443 0.47443 0.49228 0.49959 0.52627 0.56452 0.56739 0.90005 RFO step: Lambda=-5.72068612D-08. 1 2 0.00168503 0.00000094 0.00000047 0.00000009 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 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-0.00002 -0.00010 -0.00005 -0.00007 -0.00008 -0.00003 -0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00046 0.00042 0.00043 0.00045 0.00041 0.00041 0.00045 0.00042 0.00042 -0.00028 -0.00051 -0.00051 -0.00032 -0.00056 -0.00055 -0.00024 -0.00047 -0.00046 0.00049 0.00064 0.00061 0.00075 0.00070 0.00085 0.00012 -0.00004 -0.00002 -0.00019 0.00000 -0.00022 0.00017 -0.00006 0.00015 0.00019 -0.00001 0.00003 -0.00020 -0.00024 0.00004 0.00000 0.00004 0.00006 0.00001 0.00003 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00005 -0.00005 2.39147 2.65342 2.76782 2.67151 2.79882 2.64817 2.77017 2.80274 2.80418 2.80847 2.92327 2.92511 2.91486 2.09962 2.12599 2.08740 2.91891 2.09982 2.09312 2.91343 2.09278 2.09256 2.09096 2.12420 2.91845 2.09480 2.11953 2.09080 2.09039 2.09260 2.90641 2.09064 2.08897 2.87300 2.10058 2.08954 2.85866 2.70333 2.68070 2.66131 2.67469 2.67656 2.06370 2.66669 2.06449 2.09179 2.07908 2.09170 2.08624 2.08021 2.09451 2.09187 2.09206 2.07818 2.06183 2.01037 2.05013 1.94233 1.97738 1.95190 1.91567 1.93696 1.86496 1.95430 1.88413 1.90485 1.94998 1.93881 1.90018 1.89698 1.90534 1.87063 1.93359 1.89853 1.92366 1.91096 1.93072 1.86481 1.93170 1.91364 1.93056 1.89758 1.90985 1.87946 1.94003 1.88898 1.93963 1.92170 1.90092 1.87138 1.98585 1.86674 1.94370 1.90073 1.89956 1.86266 1.94555 1.93818 1.93621 1.88302 1.88046 1.87768 1.95700 1.89412 1.93813 1.92578 1.90747 1.83768 1.99251 1.93434 1.92129 1.86990 1.90576 1.83256 2.12882 2.10025 2.05336 2.13871 2.09928 2.04512 2.01600 2.14359 2.12294 2.09333 2.05180 2.13402 2.08283 2.13906 2.06128 2.07330 2.06460 2.14457 2.00226 2.17285 2.10807 1.94275 1.83073 1.94021 1.91673 1.91502 1.91685 1.91116 1.83779 1.93080 1.93016 1.93298 1.91885 1.94127 1.94112 1.83460 1.91328 1.91597 1.91623 3.13764 0.03436 1.05527 3.12713 -1.08535 -1.66306 1.57279 1.14070 -3.06686 -0.99452 3.13996 -0.00435 1.07813 -1.05986 -3.13257 -1.03363 1.08793 -3.13930 3.03228 -1.12935 0.92661 1.02505 3.13748 -1.09521 -3.02703 -0.91460 1.13589 -1.15315 3.03046 1.00152 2.91780 0.81822 -1.21072 0.98212 -1.16342 3.08478 -3.13158 1.00606 -1.02892 -1.05661 3.08103 1.04605 -0.93412 1.16722 -3.07684 -3.09349 -0.99216 1.04696 1.09255 -3.08930 -1.05018 1.02138 3.12163 -1.07429 -3.11442 -1.01417 1.07309 -1.02942 1.07084 -3.12508 0.94038 -1.15290 3.06012 -1.15354 3.03637 0.96620 3.07901 0.98573 -1.08444 -0.97936 -3.07246 1.16337 1.12351 -0.96959 -3.01694 -3.11127 1.07882 -0.96854 -0.95151 -3.08322 1.18804 1.12882 -1.00289 -3.01482 -3.13000 1.02147 -0.99046 3.00460 -1.16534 0.85427 -1.16501 0.94823 2.96784 0.84777 2.96101 -1.30257 0.10807 -3.07500 -2.04053 1.05959 2.26680 -0.91627 -2.17624 0.95151 1.00612 -2.14932 0.02279 3.12656 -3.10536 -0.00159 0.10254 -3.13789 -3.05217 -0.00942 3.11216 -0.02499 0.01119 -3.12596 3.05547 -0.04658 0.01048 -3.09157 3.12885 -0.01014 -0.01700 3.12720 -3.13915 -0.00043 -0.03901 3.09971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.008546 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191297e-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 R54 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 19 19 20 20 22 22 22 23 23 23 24 24 24 15 17 22 18 23 21 24 7 10 11 7 8 12 25 26 27 9 28 29 10 30 31 32 33 13 34 35 36 37 38 14 39 40 15 41 42 16 17 18 19 20 21 43 21 44 45 46 47 48 49 50 51 52 53 1.2655 1.4042 1.4647 1.4137 1.4811 1.4014 1.4659 1.4832 1.4839 1.4862 1.5469 1.5479 1.5425 1.1111 1.125 1.1046 1.5446 1.1112 1.1076 1.5417 1.1075 1.1073 1.1065 1.1241 1.5444 1.1085 1.1216 1.1064 1.1062 1.1074 1.538 1.1063 1.1054 1.5203 1.1116 1.1058 1.5127 1.4305 1.4186 1.4083 1.4154 1.4164 1.0921 1.4112 1.0925 1.1069 1.1002 1.1069 1.104 1.1008 1.1084 1.107 1.1071 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 17 18 21 7 7 10 7 7 7 8 8 12 5 5 5 6 6 26 6 6 6 9 9 28 8 8 8 10 10 30 5 5 5 9 9 32 5 5 5 13 13 34 6 6 6 36 36 37 11 11 11 14 14 39 13 13 13 15 15 41 1 1 14 15 15 17 2 2 16 3 3 16 17 17 21 18 18 21 4 4 19 2 2 2 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 2 3 4 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 10 11 11 8 12 25 12 25 25 6 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 14 16 16 17 18 18 16 19 19 16 20 20 21 43 43 21 44 44 19 20 20 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 118.1291 115.1859 117.458 111.286 113.2974 111.835 109.7557 110.9837 106.8517 111.9734 107.9549 109.1398 111.7231 111.0867 108.8736 108.6874 109.1702 107.1795 110.7857 108.7762 110.2198 109.4894 110.6213 106.8475 110.679 109.6431 110.6134 108.7255 109.4248 107.6843 111.153 108.2313 111.1324 110.1043 108.9173 107.2234 113.7845 106.9547 111.3626 108.9041 108.8383 106.7212 111.4706 111.0469 110.9397 107.8897 107.7427 107.5828 112.1318 108.5276 111.0471 110.3339 109.2892 105.29 114.158 110.8298 110.0786 107.15 109.1866 104.9994 121.9719 120.337 117.6479 122.5322 120.2866 117.1767 115.5056 122.8193 121.6381 119.9444 117.5553 122.2687 119.3345 122.5615 118.1036 118.7912 118.2933 122.8744 114.7218 124.4924 120.7855 111.3113 104.8904 111.1639 109.8213 109.7261 109.8272 109.5042 105.2985 110.627 110.5869 110.752 109.9412 111.226 111.2162 105.1138 109.6263 109.777 109.7921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 17 17 17 23 23 18 18 18 24 24 21 21 21 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 12 12 12 25 25 25 7 7 7 12 12 12 25 25 25 7 7 7 8 8 8 25 25 25 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 11 11 11 39 39 39 40 40 40 13 13 41 41 42 42 1 1 14 14 15 15 18 18 15 15 17 17 2 2 16 16 3 3 16 16 17 17 43 43 18 18 44 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 17 17 22 22 22 18 18 23 23 23 21 21 24 24 24 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 19 45 46 47 16 20 48 49 50 19 20 51 52 53 6 26 27 6 26 27 9 32 33 9 32 33 13 34 35 13 34 35 5 26 27 5 26 27 5 26 27 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 10 30 31 10 30 31 10 30 31 5 32 33 5 32 33 5 32 33 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 1 16 1 16 1 16 17 18 17 18 2 19 2 19 3 20 3 20 21 43 21 43 21 44 21 44 4 20 4 20 4 19 4 179.8291 2.0116 60.4216 179.1301 -62.2303 -95.2774 90.1251 65.3351 -175.7424 -57.0067 179.9158 -0.2398 61.7602 -60.7399 -179.4963 -59.2317 62.3209 -179.88 173.7284 -64.719 53.0801 58.735 179.7656 -62.7479 -173.4312 -52.4007 65.0858 -66.1242 173.5771 57.3312 167.1249 46.8262 -69.4197 56.2799 -66.6489 176.755 -179.4176 57.6536 -58.9425 -60.5299 176.5413 59.9452 -53.5261 66.8691 -176.2951 -177.2515 -56.8564 59.9794 62.5891 -177.0158 -60.18 58.5393 178.8731 -61.5354 -178.4273 -58.0935 61.498 -58.9617 61.3721 -179.0365 53.8827 -66.0558 175.3331 -66.0871 173.9745 55.3633 176.4184 56.48 -62.1311 -56.1143 -176.0384 66.6545 64.3724 -55.5517 -172.8588 -178.2632 61.8127 -55.4944 -54.5437 -176.6799 68.0452 64.6511 -57.4851 -172.76 -179.3619 58.5019 -56.773 172.1672 -66.7399 48.975 -66.7316 54.3613 170.0762 48.5873 169.6802 -74.605 6.1636 -176.221 -116.9483 60.6671 129.8379 -52.5468 -124.6963 54.5198 57.6476 -123.1364 1.3057 179.1514 -177.9333 -0.0876 5.8668 -179.7986 -174.8762 -0.5415 178.3249 -1.4178 0.6387 -179.1041 175.0631 -2.6726 0.5999 -177.1358 179.2696 -0.5811 -0.9762 179.1731 -179.8584 -0.023 -2.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 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0.23598 0.11346 0.16549 -0.14380 0.55677 0.28547 0.11387 -0.16060 0.28767 0.10986 -0.08170 -0.15314 0.02676 0.35290 0.29690 -0.01439 0.35681 -0.29855 0.23175 -0.10127 0.06296 -0.55749 0.10381 -0.27463 0.08730 0.14654 0.05481 0.21908 -0.23919 -0.22250 0.15774 -0.08935 -0.00667 0.00451 0.02247 0.14282 -0.17467 -0.14897 0.00480 0.00046 0.01542 0.01266 0.00169 -0.00220 -0.00150 0.00060 0.00070 0.00221 -0.00054 0.00022 0.00011 0.00009 -0.00020 0.00140 -0.00383 0.00347 -0.00359 -0.00002 0.00729 -0.00182 0.00908 -0.00148 0.00014 0.00044 -0.00003 -0.00001 -0.00004 0.00073 0.00085 0.00014 0.00206 0.00218 0.00011 0.00014 0.00019 0.00003 -0.00006 0.00039 -0.00013 -0.00146 0.00002 0.00039 -0.00003 0.00005 0.00003 0.00003 -0.00463 -0.00679 0.00221 0.00075 -0.00052 -0.00339 0.00075 0.00604 0.00285 -0.00200 0.00095 0.00195 0.00056 -0.00163 -0.00588 0.00282 0.01137 0.02627 0.00019 -0.00490 -0.00379 0.01499 0.01053 -0.01537 -0.00606 -0.00215 0.01026 0.00545 0.00442 -0.00387 -0.00212 0.00768 0.00136 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0.33487 -0.08702 0.30554 0.03789 -0.21581 -0.41180 -0.36502 -0.04564 0.60228 0.07200 0.03171 0.88489 -0.06866 0.38251 -0.36569 -0.59249 -0.66486 -0.37981 -0.56841 0.50011 -0.26303 -0.54012 -0.06220 0.29955 -0.25908 0.40874 0.11818 -0.23216 -0.27295 0.07265 0.33487 0.06477 0.06174 0.01388 0.25448 -0.15256 -0.06662 0.28451 0.46704 0.66337 -0.46389 -0.18036 0.17950 -1.31684 -0.26794 -0.18465 -0.05844 0.86216 0.11589 0.05010 -0.01053 0.12550 0.01764 0.00791 -0.28875 -0.04509 -0.01593 0.55725 0.94115 0.25542 -0.35483 0.88291 -0.21310 -0.33532 -0.02023 0.59876 -1.26437 -0.68484 -0.27358 0.09834 -0.04984 0.09129 0.20663 0.19208 0.03863 -0.63635 -1.01592 0.11360 -0.94559 0.56357 -0.94430 0.06867 -0.23077 1.17060 -0.38131 0.94161 -0.21244 -0.41186 -0.22650 -0.35929 0.51443 0.45032 -0.26927 -0.01278 -0.02676 0.02572 -0.00027 -0.42028 0.39425 0.30944 -0.04250 -0.00462 -0.08829 -0.07803 -0.01333 0.03244 0.01491 -0.00721 -0.00279 -0.01722 0.00517 -0.00169 0.00173 -0.00373 0.00458 -0.02177 0.07388 -0.01292 0.07625 0.00005 -0.01662 0.00509 -0.01978 -0.00046 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.6431 -0.2606 1.6960 2.3757 -120.3675 -129.8203 -151.1110 3.9692 1.6660 0.2185 13.3988 3.9459 -17.3447 3.9692 1.6660 0.2185 168.0492 -38.7531 23.7084 37.9265 54.5840 32.0807 25.3123 5.0978 -21.7017 0.1110 -11522.4015 -2107.0368 -1238.1180 226.3408 195.7748 -76.1680 -30.5865 -20.5526 7.9840 -2451.3263 -2230.0596 -584.6915 16.3366 -77.2263 -1.9930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:12,24,22,23,9,13,8,14,10,11,19,20,7,6,21,15,17,18,16,5,1,4,2,3/E:(3,4)(11,12)(17,18)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53O1OOONCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s6;s11;s13;s1s14;s15;s2s16;s3s16;s17;s18;s4s19s20;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3827303 0.1103919 0.0950206 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= 285 285 285 286 286 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 16986 LenP2D= 51255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.28D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.08075737230 -1095.24941776946 -0.168660397155 -1095.44488187877 -0.195464109314 -1094.09000020116 1.354881677611 -1095.37273842961 -1.282738228450 -1095.54656724267 -0.173828813064 -1095.54957033365 -0.003003090979 -1095.55009101066 -0.000520677004 -1095.55018934023 -0.000098329573 -1095.54991807690 0.000271263330 -1095.54991694779 0.000001129113 -1095.54991910746 -0.000002159672 -1095.54991938349 -0.000000276029 -1095.54991945986 -0.000000076377 -1095.54991946172 -0.000000001854 -1095.54991946201 -0.000000000288 -1095.54991946207 -0.000000000063 -1095.54991946 17 1.091891497420e+03 -6.808340663408e+03 2.494993386198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072616. IVT= 289240 IEndB= 289240 NGot= 4160749568 MDV= 3168042253 LenX= 3168042253 LenY= 3167953008 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46456654e-01 -1.02530797e-01 6.67241201e-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 53 8 8 8 8 7 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 -0.008396703 0.009798347 -0.050055567 -0.032879434 0.007106600 -0.012759791 -0.023641515 0.023053020 0.020989097 0.013914693 -0.031724650 0.005255219 0.002026943 -0.001648808 0.002772537 -0.009028324 0.001738667 -0.002132434 -0.001717095 -0.020445649 0.004618545 0.001974895 -0.001844683 0.002061700 -0.002455146 -0.000279778 0.003768557 0.001768064 -0.012132585 0.007172094 0.012575486 -0.008212839 -0.006541704 0.002240181 -0.001000057 -0.001913120 0.009739772 0.012865511 0.000903290 0.007207714 0.003267418 -0.004140369 -0.007518013 0.000943031 0.030315254 -0.040000965 0.008584734 -0.009805782 0.034449692 -0.017164024 0.014947917 0.023679832 -0.023246366 0.005747766 0.019600343 -0.011730467 0.007623238 0.004034553 0.017696906 0.001327878 -0.010693072 0.020147172 -0.003335406 -0.009431214 -0.019779103 -0.004436748 0.004515024 0.010342532 -0.016204133 0.018761326 0.000695739 0.008336412 0.006006101 -0.001980769 0.003949624 -0.010294326 0.009187767 -0.006666162 0.007679439 0.003748069 -0.001631767 -0.005319899 0.004728179 -0.004598054 -0.003768600 -0.006575861 -0.000122561 0.005389218 -0.003024201 0.002280627 -0.005009553 0.002350609 0.005990185 0.005563231 0.004118489 0.003520271 -0.010536213 0.010641870 -0.004628108 0.001293747 0.000353258 0.006920728 -0.008858566 0.011632567 -0.004816841 0.004522236 -0.001118871 -0.006405780 -0.003697354 -0.005968300 0.000095483 -0.005045509 0.004730784 -0.002703007 0.003977611 0.006027801 0.000065621 -0.002722605 -0.003580448 -0.003297660 0.000984585 -0.001810871 0.006584075 -0.005343374 -0.007080278 0.004012551 -0.000210505 -0.004430109 -0.000246263 0.003526167 0.002336113 0.002001579 0.006247105 -0.001373099 0.006570579 -0.006136924 0.000867375 -0.002715034 0.008865762 -0.001041967 -0.000067276 -0.002492202 -0.004509321 -0.007192955 -0.002751421 0.004443053 0.002820263 0.009558474 0.000429893 -0.003334572 -0.003841783 0.007847318 0.002565220 -0.000789414 0.008045351 -0.004369187 0.002477535 -0.006025069 0.000903971 0.050055567 0.010854080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1095.58452545842 -1095.58469451613 -0.000169057718 -1095.58469320968 0.000001306452 -1095.58485693887 -0.000163729184 -1095.58485553290 0.000001405963 -1095.58485767010 -0.000002137193 -1095.58485773060 -0.000000060507 -1095.58485775784 -0.000000027242 -1095.58485775876 -0.000000000913 -1095.58485775894 -0.000000000180 -1095.58485775891 0.000000000022 -1095.58485776 11 1.090153632939e+03 -6.802446211100e+03 2.493282042597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072616. IVT= 289240 IEndB= 289240 NGot= 4160749568 MDV= 3168042253 LenX= 3168042253 LenY= 3167953008 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798656 -18.797965 -18.766548 -18.741573 -13.977135 -9.978803 -9.975262 -9.973533 -9.965182 -9.954918 -9.954619 -9.926953 -9.908920 -9.908386 -9.908000 -9.905121 -9.904589 -9.903256 -9.893997 -9.885099 -9.884716 -9.880313 -9.879700 -9.878664 -0.975318 -0.973492 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0.199620 0.202153 0.204098 0.210640 0.214887 0.222114 0.224003 0.226004 0.228173 0.233174 0.240180 0.242639 0.248581 0.250749 0.252891 0.256581 0.261062 0.268051 0.278875 0.282641 0.284816 0.291376 0.294899 0.298003 0.302076 0.304095 0.307472 0.314392 0.320886 0.327433 0.333678 0.339384 0.343154 0.346041 0.353985 0.356317 0.363369 0.373086 0.374637 0.378159 0.382367 0.391506 0.398576 0.402248 0.408733 0.415721 0.420660 0.426227 0.428720 0.437668 0.439152 0.450007 0.453432 0.457724 0.463421 0.473455 0.480833 0.493310 0.503527 0.511062 0.520044 0.527650 0.532216 0.536529 0.559620 0.571759 0.583567 0.588266 0.590288 0.600621 0.606330 0.622362 0.626654 0.654139 0.676867 0.700306 0.708166 0.734454 0.753401 0.763316 0.780895 0.793582 0.816324 0.825135 0.834958 0.841270 0.852152 0.855111 0.867890 0.892155 0.895499 0.899746 0.907470 0.919088 0.931649 0.944506 0.954946 0.963113 0.974684 0.982428 0.995818 1.002722 1.013559 1.021626 1.029302 1.033767 1.044007 1.050134 1.054079 1.068407 1.071398 1.073172 1.085230 1.092201 1.093547 1.112153 1.132379 1.137886 1.144279 1.155167 1.167638 1.169532 1.177729 1.186784 1.191041 1.214307 1.218284 1.225056 1.230344 1.239428 1.244624 1.287688 1.292908 1.317553 1.342112 1.364681 1.429498 1.438372 1.471584 1.496454 1.592148 1.677406 1.725106 1.809003 1.822327 22.300249 22.486305 22.507446 22.513205 22.532100 22.544500 22.563836 22.587064 22.598163 22.606997 22.622372 22.649566 22.666625 22.686100 22.692076 22.698635 22.715688 22.719535 22.801744 31.565115 41.528617 41.551992 41.573063 41.593789 29.116445 29.116263 29.117427 29.116870 22.049060 15.955987 15.955841 15.956436 15.955875 15.958293 15.958142 15.958391 15.951592 15.958330 15.958440 15.952689 15.957695 15.952779 15.958579 15.957727 15.957760 15.954996 15.957284 15.956940 2.521621 2.549881 2.489427 2.655368 1.683432 1.651690 1.375615 1.657415 1.489146 1.729093 1.453670 1.622503 1.652406 1.574145 1.557288 1.452208 1.529082 1.656320 1.662946 1.457760 1.479311 1.388390 1.268898 1.626938 1.358583 1.593666 1.027339 1.596582 1.432277 1.169838 1.171667 1.097523 1.086648 1.394877 1.286459 1.241690 1.196409 1.259598 1.275115 1.210455 1.313065 1.393370 1.302264 1.247390 1.222943 1.334702 1.349695 1.174564 1.299064 1.523167 1.546877 1.763230 1.817579 1.662841 1.295446 1.929348 1.376632 1.462721 1.277124 1.394648 1.394552 1.966136 2.260015 1.742803 1.854437 2.234061 1.665018 1.973650 1.677342 1.843371 2.051716 1.846875 1.816302 1.221903 1.176077 1.194170 1.065389 1.276408 1.584756 1.547051 1.391146 1.387998 1.277190 1.203123 1.180020 1.031048 1.264145 1.246287 1.082229 1.278552 1.427309 1.350407 1.201438 1.295754 1.341987 1.512572 1.443808 1.512082 1.154110 1.265117 1.374207 1.518485 1.450661 1.325817 1.228232 1.367649 1.378114 1.546336 1.996435 1.405347 1.391713 1.262190 1.520304 1.189723 1.505155 1.421564 1.531167 1.373095 1.396766 1.561770 1.681748 1.421749 1.670912 1.574927 1.644714 1.487436 1.636052 1.656029 1.761214 1.665134 1.605820 1.467420 1.856441 1.502836 1.813026 2.017273 1.517888 1.638508 1.617304 1.840248 1.730052 1.656325 1.826237 1.568542 1.711445 1.734420 1.679433 1.741737 2.016738 1.908446 2.651805 2.726348 1.963473 2.514730 2.113627 2.025225 1.690871 1.928388 2.153639 1.956655 2.216703 1.864658 2.307309 2.323968 2.225333 2.218893 1.784485 2.315478 2.140404 2.111410 1.847313 1.975085 2.336118 2.938944 2.293403 2.199960 2.246415 2.095657 2.223502 2.042451 2.599139 2.471995 2.321592 2.360598 2.402246 2.698564 2.317139 2.618030 2.752796 2.442078 2.614818 2.761758 2.866417 2.826021 2.883503 2.926230 2.803244 2.702825 2.831290 2.789214 2.624146 2.822735 2.828486 2.888152 2.883869 2.981101 2.781328 2.839812 2.868598 2.781302 2.973430 2.753486 2.537378 2.676665 2.616855 2.638650 2.651769 2.641377 2.805797 2.725364 2.780625 2.766722 2.708520 2.795196 2.952191 2.747628 2.728975 2.734418 2.725673 2.880442 2.618269 2.797719 2.737969 2.927805 2.906642 2.815945 2.825520 2.832294 2.875235 2.877501 2.956907 2.797818 2.979112 2.980377 2.924749 3.983520 5.201403 5.307573 5.465666 5.450546 57.409130 57.409579 57.391161 57.391999 57.405478 57.394164 57.411972 57.411476 57.409523 57.405577 57.396134 57.398169 57.395788 57.380585 57.379525 57.391882 57.386123 57.398580 57.386761 80.072909 105.843571 105.845201 105.840674 105.838937 1.090153632939D+03 PT9816.600S 2017-05-31T07:46:28.000+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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13249 0.85917 0.97499 0.85753 1.32859 0.97313 1.08816 0.42693 0.35273 0.19682 1.13219 0.85948 0.93817 0.87947 1.20509 0.97798 1.29350 0.38342 0.11706 0.44814 1.13214 0.85961 0.92893 0.88744 1.33439 1.03193 1.12684 0.46275 0.20160 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13254 0.85915 0.97409 0.88145 1.29846 1.02985 1.03800 0.43843 0.31991 0.25835 1.13232 0.85937 0.94272 0.90636 1.10778 1.02920 1.29609 0.32743 0.21307 0.46980 1.13232 0.85944 0.93952 0.91422 1.34732 1.00952 1.07375 0.46139 0.24914 0.31232 1.13233 0.85936 0.94547 0.90202 0.97648 1.16904 1.28363 0.16051 0.38033 0.45800 1.15940 0.83087 0.82906 0.76770 1.10689 0.96785 0.93434 0.27801 0.13524 0.07475 1.17433 0.81410 0.72467 0.54098 0.89125 0.85830 0.86270 0.09869 0.03549 0.01646 1.17434 0.81416 0.72949 0.64472 0.92476 0.87115 0.83281 0.21753 0.07710 0.10376 1.17431 0.81423 0.72382 0.61898 0.88353 0.90416 0.86539 0.15062 0.20796 0.08204 1.17429 0.81420 0.72312 0.62761 0.91863 0.85819 0.88252 0.18250 0.07716 0.14741 1.17435 0.81420 0.73194 0.62004 0.86056 0.89901 0.86405 0.16000 0.10172 0.12837 1.17436 0.81416 0.73056 0.63041 0.89818 0.79452 0.92801 0.14094 0.07436 0.16700 1.17425 0.81430 0.72314 0.71265 0.91296 0.90690 0.88403 0.22838 0.21991 0.16863 1.17427 0.81421 0.72214 0.63689 0.84755 0.91231 0.90592 0.06633 0.20606 0.15754 1.17423 0.81412 0.72445 0.64876 0.86177 0.94314 0.88960 0.05737 0.20354 0.16438 1.17466 0.81369 0.78948 0.40262 0.90113 0.73270 0.80488 0.06629 0.12377 0.05761 1.17424 0.81381 0.74147 0.48523 0.89967 0.88997 0.84992 -0.03100 -0.09522 0.21802 1.17446 0.81379 0.77207 0.35565 0.79673 0.91413 0.81587 -0.00216 -0.09388 0.18634 1.17447 0.81377 0.76623 0.38754 0.93389 0.76804 0.81544 -0.05191 -0.02084 0.17255 1.17421 0.81406 0.73720 0.56428 0.88704 0.93471 0.84835 0.12211 0.18130 0.28105 1.17424 0.81404 0.73939 0.55032 0.92366 0.89771 0.84205 0.18156 0.13698 0.28282 1.17447 0.81391 0.77610 0.32487 0.83318 0.89613 0.79680 -0.08630 -0.08006 0.17313 1.17435 0.81429 0.74825 0.69288 0.97447 0.69771 0.96224 0.22246 0.06135 0.18596 1.17439 0.81427 0.74835 0.69603 0.94916 0.93390 0.73796 0.18186 0.18967 0.09744 1.17435 0.81432 0.74879 0.68817 0.73542 0.93749 0.96190 0.08886 0.19639 0.18852 0.51556 0.28516 0.50916 0.32549 0.51846 0.26079 0.51216 0.30116 0.51550 0.27640 0.51248 0.28449 0.51371 0.29639 0.51736 0.27394 0.51027 0.32249 0.51613 0.28575 0.51233 0.29804 0.51063 0.27398 0.51093 0.27594 0.51000 0.28048 0.51228 0.26256 0.51341 0.26232 0.50514 0.26004 0.50009 0.19348 0.51027 0.22505 0.51080 0.22514 0.51136 0.26372 0.51289 0.24293 0.51144 0.26155 0.50652 0.22327 0.51430 0.25997 0.51379 0.28322 0.51150 0.26269 0.51169 0.26463 0.51295 0.24165 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 53 O O O O N 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 -0.230236 -0.284125 -0.298951 -0.267160 -0.084106 -0.016970 -0.389821 -0.425041 -0.405634 -0.354239 -0.352503 -0.745153 -0.443217 -0.481351 0.133164 0.053905 0.267009 0.240817 -0.544322 -0.542766 0.377762 -0.533943 -0.523046 -0.534191 0.199282 0.165354 0.220756 0.186678 0.208095 0.203024 0.189898 0.208693 0.167236 0.198121 0.189631 0.215387 0.213130 0.209517 0.225159 0.224267 0.234819 0.306427 0.264675 0.264056 0.224916 0.244180 0.227014 0.270204 0.225729 0.202995 0.225802 0.223675 0.245401 0.00000 4.71204001e-01 -1.05813092e+00 5.45850687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1977 -2.6895 1.3874 3.2547 -114.3713 -141.8468 -148.7828 1.1927 -0.5650 1.0612 20.6290 -6.8464 -13.7825 1.1927 -0.5650 1.0612 240.4125 -75.8204 0.4511 12.9876 3.7146 13.6983 24.0073 -18.0010 -5.2428 -15.4906 -10012.7487 -2733.3356 -1084.7343 -373.7968 221.1222 -333.9586 175.9020 43.5757 222.5961 -2401.0857 -2045.8408 -661.3441 -15.5359 -50.4201 -114.9669 0 -1095.5848578 7.326E-9 1.225E-5 15.3371374,-5.0901665,-10.246971,0.8867627,-0.4200773,0.788993 C01 [X(C19H29N1O4)] 0.471204 -1.0581309 0.5458507 @ 0.000005693 -0.000015138 0.000013432 0.000024122 -0.000004459 0.000035921 -0.000031086 -0.000027279 -0.000005600 0.000005664 0.000023721 0.000003655 0.000011377 0.000018134 -0.000015505 -0.000000321 0.000015162 0.000014841 0.000019085 -0.000006623 0.000013318 0.000017102 0.000005204 0.000003483 -0.000016302 -0.000003379 0.000002973 0.000014298 -0.000012660 0.000005886 0.000007576 -0.000024574 -0.000008428 0.000009512 -0.000010844 -0.000001514 -0.000003745 -0.000005518 0.000000239 -0.000051820 -0.000012163 -0.000031790 0.000039833 0.000039597 -0.000000921 -0.000015414 0.000005897 -0.000018721 -0.000010285 -0.000033309 0.000008140 0.000018806 0.000025209 0.000005821 -0.000001149 0.000012055 -0.000003361 -0.000008784 -0.000001833 -0.000005358 0.000014821 -0.000001301 0.000006702 -0.000020564 0.000020143 -0.000028399 0.000001434 0.000011063 -0.000002399 -0.000008958 -0.000027650 0.000001134 -0.000002720 -0.000010960 0.000002676 -0.000007704 0.000006653 -0.000007107 -0.000000691 -0.000003852 0.000003460 -0.000005980 -0.000005863 -0.000001300 0.000001957 -0.000003564 -0.000004082 -0.000000436 0.000007852 -0.000001001 0.000003173 -0.000001260 -0.000004595 -0.000005282 0.000000425 -0.000006814 -0.000009139 -0.000002557 -0.000003628 0.000003216 0.000004590 -0.000003575 -0.000006836 0.000005363 -0.000004984 -0.000001795 -0.000005565 0.000004558 0.000004550 0.000003795 -0.000001838 -0.000002235 -0.000001603 0.000001332 -0.000003781 -0.000001582 -0.000001802 -0.000000821 -0.000007512 0.000006167 0.000011684 0.000006385 0.000004313 -0.000001305 0.000005970 0.000004365 -0.000003359 0.000009045 0.000003173 -0.000004797 -0.000001504 0.000000403 0.000001172 -0.000002208 0.000004555 0.000011310 -0.000002511 0.000003747 0.000008219 -0.000005710 0.000009911 -0.000000936 -0.000004205 0.000000206 -0.000001040 -0.000008706 -0.000001122 -0.000006382 -0.000002325 -0.000004617 0.000001845 0.000010542 0.000000774 0.000002111 0.000010284 0.000003744 -0.000004897 0.000011130 -0.000000470 306.2075999999998 AuxInfo=1/0/N:12,24,22,23,9,13,8,14,10,11,19,20,7,6,21,15,17,18,16,5,1,4,2,3/E:(3,4)(11,12)(17,18)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53O1OOONCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s6;s11;s13;s1s14;s15;s2s16;s3s16;s17;s18;s4s19s20;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000065831 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:12,24,22,23,9,13,8,14,10,11,19,20,7,6,21,15,17,18,16,5,1,4,2,3/E:(3,4)(11,12)(17,18)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53O1OOONCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s6;s11;s13;s1s14;s15;s2s16;s3s16;s17;s18;s4s19s20;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15693.inp" -scrdir="/scratch/" chk=000065831-Freq.chk nprocshared=8 mem=31GB #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 000065831 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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| 0.000261 0.000063 0.081664 0.023801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.720568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2123.4257139050 298 692 298 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H29NO4 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 0 306.2075999999998 AuxInfo=1/0/N:12,24,22,23,9,13,8,14,10,11,19,20,7,6,21,15,17,18,16,5,1,4,2,3/E:(3,4)(11,12)(17,18)(23,24)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:53O1OOONCCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s6;s11;s13;s1s14;s15;s2s16;s3s16;s17;s18;s4s19s20;s2;s3;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3827303 0.1103919 0.0950206 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= 20503 NPrTT= 102969 LenC2= 16986 LenP2D= 51255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.28D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 287 287 287 287 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.14099556365 -1095.29439511609 -0.153399552442 -1095.43537453563 -0.140979419539 -1093.19692079397 2.238453741664 -1095.28881148295 -2.091890688979 -1095.56976639891 -0.280954915968 -1095.58209843083 -0.012332031917 -1095.58434957052 -0.002251139687 -1095.58480188912 -0.000452318602 -1095.58481790205 -0.000016012925 -1095.58480186677 0.000016035281 -1095.58480089225 0.000000974519 -1095.58480239533 -0.000001503089 -1095.58480241582 -0.000000020483 -1095.58480247966 -0.000000063837 -1095.58480248359 -0.000000003935 -1095.58480248372 -0.000000000133 -1095.58480248378 -0.000000000054 -1095.58480248 18 1.090153959164e+03 -6.802446836880e+03 2.493282361328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073116. IVT= 289740 IEndB= 289740 NGot= 4160749568 MDV= 3168041753 LenX= 3168041753 LenY= 3167952508 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 4160748736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005798851. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 3.96D+02 7.36D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.42D+02 2.52D+00. 159 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 6.20D-01 6.27D-02. 159 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.77D-04 1.13D-03. 81 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.83D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.96D-12 9.26D-08. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 9.98D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 725 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.172 1.067 241.753 9.472 4.022 169.002 439.394 13.201 438.477 28.982 22.885 288.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4660.400S 2017-05-31T07:57:45.000+02:00 -18.79865 -18.79798 -18.76654 -18.74158 -13.97711 -9.97881 -9.97526 -9.97352 -9.96518 -9.95492 -9.95463 -9.92696 -9.90892 -9.90838 -9.90799 -9.90512 -9.90458 -9.90324 -9.89399 -9.88509 -9.88471 -9.88031 -9.87970 -9.87866 -0.97532 -0.97349 -0.94522 -0.93248 -0.83105 -0.77895 -0.72658 -0.70833 -0.69343 -0.68789 -0.67895 -0.64795 -0.64177 -0.62635 -0.61476 -0.60845 -0.57009 -0.54715 -0.53599 -0.52960 -0.51187 -0.49282 -0.48404 -0.47560 -0.46001 -0.44473 -0.43101 -0.42850 -0.42381 -0.41979 -0.41515 -0.40696 -0.39722 -0.39432 -0.39048 -0.38627 -0.38458 -0.37883 -0.37860 -0.36894 -0.36470 -0.36092 -0.35267 -0.34635 -0.34253 -0.33807 -0.33580 -0.32151 -0.31659 -0.31062 -0.30454 -0.29914 -0.29799 -0.29212 -0.28691 -0.28626 -0.27957 -0.27323 -0.27186 -0.26209 -0.25674 -0.24576 -0.21162 -0.20346 -0.19505 -0.18609 -0.15453 -0.06464 -0.03164 -0.01333 0.03288 0.04005 0.05938 0.06779 0.08540 0.08825 0.09310 0.09663 0.10106 0.10457 0.10876 0.11447 0.11888 0.12365 0.12796 0.13333 0.13670 0.14079 0.14583 0.14882 0.16014 0.16214 0.16310 0.16517 0.16642 0.16902 0.17375 0.17558 0.17892 0.18079 0.18628 0.18881 0.19001 0.19458 0.19625 0.19963 0.20215 0.20411 0.21063 0.21488 0.22209 0.22400 0.22600 0.22818 0.23317 0.24018 0.24263 0.24858 0.25076 0.25289 0.25657 0.26106 0.26804 0.27887 0.28263 0.28482 0.29138 0.29494 0.29799 0.30207 0.30409 0.30745 0.31437 0.32087 0.32745 0.33368 0.33940 0.34317 0.34604 0.35400 0.35634 0.36337 0.37310 0.37464 0.37816 0.38238 0.39156 0.39857 0.40226 0.40876 0.41573 0.42068 0.42623 0.42873 0.43767 0.43917 0.45002 0.45343 0.45773 0.46342 0.47344 0.48083 0.49332 0.50352 0.51107 0.52002 0.52768 0.53223 0.53653 0.55963 0.57179 0.58358 0.58828 0.59028 0.60064 0.60635 0.62239 0.62666 0.65415 0.67690 0.70031 0.70816 0.73446 0.75341 0.76332 0.78090 0.79359 0.81634 0.82515 0.83495 0.84131 0.85214 0.85512 0.86790 0.89215 0.89550 0.89976 0.90749 0.91908 0.93165 0.94450 0.95494 0.96312 0.97470 0.98244 0.99583 1.00273 1.01356 1.02163 1.02930 1.03377 1.04401 1.05013 1.05407 1.06841 1.07140 1.07317 1.08523 1.09220 1.09355 1.11217 1.13241 1.13788 1.14430 1.15516 1.16763 1.16953 1.17773 1.18679 1.19103 1.21431 1.21827 1.22506 1.23034 1.23942 1.24464 1.28768 1.29292 1.31754 1.34210 1.36467 1.42951 1.43838 1.47161 1.49646 1.59217 1.67740 1.72511 1.80901 1.82234 22.30025 22.48631 22.50744 22.51320 22.53210 22.54450 22.56384 22.58707 22.59817 22.60700 22.62238 22.64958 22.66663 22.68611 22.69208 22.69864 22.71569 22.71954 22.80175 31.56514 41.52862 41.55198 41.57306 41.59379 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 53 O O O O N 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 -0.230175 -0.284104 -0.298902 -0.267222 -0.084088 -0.016784 -0.389677 -0.425105 -0.405603 -0.354178 -0.352757 -0.745242 -0.442928 -0.481408 0.133037 0.054145 0.267071 0.240527 -0.544297 -0.542898 0.377966 -0.534169 -0.523028 -0.534201 0.199237 0.165326 0.220702 0.186672 0.208109 0.202991 0.189878 0.208701 0.167184 0.198158 0.189654 0.215393 0.213131 0.209523 0.225105 0.224200 0.234815 0.306403 0.264721 0.264045 0.224975 0.244247 0.227044 0.270227 0.225715 0.203001 0.225786 0.223663 0.245415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.230175 -0.284104 -0.298902 -0.267222 -0.084088 0.182453 -0.003649 -0.030324 -0.012734 0.021708 0.035055 -0.107195 0.006377 0.059810 0.133037 0.054145 0.267071 0.240527 -0.279576 -0.278853 0.377966 0.162097 0.175915 0.160663 0.00000 -3.70218960e-01 -1.19144746e+00 -2.88586198e-01 2.89172388e+02 1.06676712e+00 2.41753275e+02 9.47231425e+00 4.02218355e+00 1.69002126e+02 -0.9862 -0.0006 -0.0004 0.0006 2.2678 8.7295 12.4851 23.1478 28.6315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0828 22.7708 28.1433 34.6217 46.6598 76.3133 82.6090 97.3168 101.1688 124.7919 139.5255 150.1785 161.3127 164.6517 174.0956 187.0017 195.8051 202.3886 207.2402 222.1379 229.9430 245.0514 268.2213 269.3387 279.2539 286.3311 301.5020 332.5605 357.9509 378.0835 407.4534 422.1571 423.2406 429.9055 438.1402 492.3779 502.8473 511.8143 545.5547 549.3127 582.4744 620.7910 637.0181 654.2714 738.2026 755.5483 775.7808 787.4920 826.1685 827.9853 850.3351 853.2286 866.2808 880.4014 889.2093 894.2060 900.7141 934.8020 969.6598 972.2414 983.9222 991.3593 1002.2999 1027.8968 1036.6718 1064.0316 1077.6347 1087.7771 1097.1747 1112.8831 1113.5347 1113.6247 1117.1998 1123.1990 1132.9664 1143.1971 1152.8856 1156.0344 1159.0121 1162.9005 1168.3029 1185.1600 1205.8713 1206.8048 1233.4070 1247.3533 1267.6008 1268.9087 1287.6833 1288.9839 1290.9191 1309.1761 1318.0878 1337.0066 1343.9106 1346.5698 1359.8645 1369.5454 1374.1156 1387.0726 1391.0424 1402.4682 1425.4104 1439.7078 1441.0317 1445.0324 1451.5591 1456.7014 1460.4644 1461.4024 1464.3016 1466.1531 1466.6080 1470.8983 1474.2809 1474.9555 1476.1548 1478.3607 1478.8069 1482.6653 1483.4318 1570.8700 1588.9683 1608.4018 2806.9943 2817.5232 2842.1221 2954.4756 2960.4459 2963.5381 2964.1571 2964.2222 2965.4630 2966.8821 2983.5700 2996.4203 3007.9011 3018.6216 3024.1811 3034.6202 3038.5186 3047.5695 3053.9724 3055.3414 3061.0068 3061.7545 3065.0700 3067.8334 3120.2819 3121.8976 3127.1378 3178.7301 3183.6302 4.2265 4.4568 3.9061 3.8686 4.9422 3.2265 3.7217 3.4311 2.9327 3.6922 3.3354 3.0136 2.4361 1.1403 2.8214 2.4619 2.1019 1.5891 1.1741 2.4159 2.1127 3.4890 1.9261 1.8540 2.9965 3.5692 3.1411 2.6053 5.0477 2.1412 3.4374 4.1868 3.9403 4.5335 1.9222 5.7164 3.1315 5.2656 2.0744 3.7048 5.6537 3.6946 3.2225 3.2760 1.9130 2.6193 3.4167 2.3816 1.9906 1.8233 2.0073 1.6432 5.1516 2.1253 2.1460 2.9332 2.1341 1.9367 1.6360 7.0025 2.3034 1.6206 2.9314 3.0446 2.1521 3.4833 2.4225 2.1515 2.4447 1.2601 1.2575 1.2686 1.9584 2.5096 1.9858 1.5934 1.3513 1.3733 1.4054 1.6191 2.1417 1.9153 1.6794 1.8251 1.4392 1.4394 1.2155 1.2192 3.4776 1.6896 1.3772 1.5504 1.2876 1.4109 1.5209 1.4555 1.6505 6.0715 1.4592 1.3242 1.3298 2.5179 1.2834 1.1082 1.2890 1.3755 1.0886 1.0889 1.1554 1.5954 1.0962 1.0502 1.0533 1.0821 1.0679 1.0811 1.0541 1.2459 1.1182 1.0950 1.0619 8.5441 7.9032 7.3082 1.0709 1.0702 1.0701 1.0667 1.0333 1.0653 1.0357 1.0365 1.0697 1.0371 1.0621 1.0853 1.0646 1.0904 1.0937 1.0892 1.0879 1.1034 1.1041 1.1043 1.0993 1.0996 1.0991 1.1002 1.1031 1.1003 1.1000 1.0912 1.0911 0.0004 0.0014 0.0018 0.0027 0.0063 0.0111 0.0150 0.0191 0.0177 0.0339 0.0383 0.0400 0.0373 0.0182 0.0504 0.0507 0.0475 0.0384 0.0297 0.0702 0.0658 0.1234 0.0816 0.0792 0.1377 0.1724 0.1682 0.1698 0.3811 0.1803 0.3362 0.4396 0.4159 0.4937 0.2174 0.8165 0.4665 0.8127 0.3638 0.6587 1.1302 0.8389 0.7705 0.8263 0.6142 0.8810 1.2115 0.8702 0.8005 0.7365 0.8551 0.7048 2.2778 0.9706 0.9998 1.3819 1.0201 0.9972 0.9063 3.8999 1.3138 0.9384 1.7351 1.8953 1.3627 2.3235 1.6575 1.4999 1.7339 0.9195 0.9187 0.9269 1.4402 1.8654 1.5019 1.2269 1.0582 1.0814 1.1123 1.2901 1.7224 1.5850 1.4388 1.5661 1.2900 1.3195 1.1507 1.1566 3.3974 1.6540 1.3522 1.5656 1.3180 1.4860 1.6185 1.5549 1.7983 6.7096 1.6233 1.5011 1.5160 2.9179 1.5363 1.3533 1.5771 1.6923 1.3514 1.3613 1.4519 2.0075 1.3849 1.3300 1.3348 1.3793 1.3676 1.3857 1.3533 1.6043 1.4407 1.4183 1.3767 12.4221 11.7566 11.1391 4.9713 5.0056 5.0927 5.4858 5.3354 5.5126 5.3615 5.3657 5.5423 5.3784 5.5704 5.7410 5.6749 5.8542 5.8934 5.9095 5.9176 6.0377 6.0674 6.0735 6.0686 6.0732 6.0839 6.1009 6.3279 6.3184 6.3376 6.4965 6.5158 0.0160 0.2077 0.9637 0.4019 1.3854 8.1123 1.9745 2.8500 4.1250 1.2821 3.6735 4.3342 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