Gaussian 09 GINC-KIMIK2023 CBGUSER 000148955 EM64L-G09RevD.01 22-Jul-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 308.24819999999977 0 1 AuxInfo=1/0/N:16,21,13,25,10,11,18,6,17,19,8,14,12,22,5,23,15,20,9,24,7,4,2,3,1/E:(5,6)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:57O1N2NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s6;s7s8;s4;s4;s7;s9;s12;s14;s15;s15;s17;s18;s19;s20;s20;s2s22;s1s3;s24;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s21;s21;s21;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3554.inp" -scrdir="/scratch/" chk=000148955.chk nprocshared=4 mem=7GB #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 000148955 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R55 R56 R57 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 25 25 24 3 23 24 54 5 7 10 11 6 26 27 8 28 29 9 12 9 30 31 13 32 33 34 35 36 37 14 38 39 40 41 15 42 16 17 43 44 45 18 46 19 47 20 48 21 22 49 50 51 23 52 53 25 55 56 57 1.2287 1.3529 1.2942 1.3807 1.0155 1.5534 1.547 1.5459 1.5483 1.5181 1.0992 1.0974 1.5212 1.0961 1.0961 1.3568 1.4538 1.5153 1.0976 1.0969 1.5114 1.0955 1.0956 1.0963 1.0963 1.0958 1.0965 1.3423 1.0848 1.0944 1.0928 1.0968 1.4672 1.087 1.5085 1.3507 1.0918 1.0959 1.0958 1.4511 1.0909 1.3445 1.083 1.4678 1.0903 1.5074 1.3477 1.096 1.0909 1.0959 1.4819 1.0886 1.1007 1.5049 1.0936 1.0933 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 3 2 2 24 5 5 5 7 7 10 4 4 4 6 6 26 5 5 5 8 8 28 4 4 9 6 6 6 9 9 30 7 7 8 4 4 4 32 32 33 4 4 4 35 35 36 7 7 14 9 9 9 39 39 40 12 12 15 14 14 16 15 15 15 43 43 44 15 15 18 17 17 19 18 18 20 19 19 21 20 20 20 49 49 50 20 20 23 2 2 22 1 1 3 24 24 24 55 55 56 2 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 23 24 54 54 7 10 11 10 11 11 6 26 27 26 27 27 8 28 29 28 29 29 9 12 12 9 30 31 30 31 31 8 13 13 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 39 40 41 40 41 41 15 42 42 16 17 17 43 44 45 44 45 45 18 46 46 19 47 47 20 48 48 21 22 22 49 50 51 50 51 51 23 52 52 22 53 53 3 25 25 55 56 57 56 57 57 113.9111 118.7925 118.4294 122.7756 111.5857 108.9718 105.9814 109.5296 112.1089 108.5375 112.2443 109.9676 110.4997 108.4064 109.4007 106.1151 110.0361 110.0211 110.4948 109.557 110.1246 106.5457 122.2341 115.6227 122.1326 114.6263 109.3226 107.5124 108.0954 110.1643 106.8498 122.5126 125.7311 111.7563 111.8206 111.9689 111.0408 107.3643 107.6363 106.7463 111.2069 111.9855 111.0241 107.6617 107.7647 106.9819 123.1445 116.1951 120.6345 110.7468 113.5606 110.3846 110.6465 106.8619 104.252 126.6987 119.4472 113.6291 117.1432 118.2264 124.6303 113.8731 110.4887 110.4774 106.4921 106.5486 108.7294 127.7495 118.284 113.9664 122.5267 117.6401 119.8332 126.8525 117.881 115.2665 117.1485 117.8032 125.0482 110.4545 114.0883 110.4613 106.4605 108.6923 106.4412 125.8097 120.2772 113.913 121.2825 121.5185 117.1989 125.6886 121.8568 112.4394 109.4986 109.2439 110.8767 109.41 108.4378 109.3525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 3 3 2 2 54 54 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 12 12 4 4 9 9 6 6 30 30 31 31 7 7 7 8 8 8 7 7 38 38 12 12 42 42 14 14 14 17 17 17 14 14 16 16 15 15 46 46 17 17 47 47 18 18 48 48 19 19 19 22 22 22 19 19 21 21 20 20 52 52 1 1 1 3 3 3 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 3 3 23 23 24 24 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 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 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 54 22 53 1 25 1 25 6 26 27 6 26 27 6 26 27 9 12 9 12 9 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 8 13 8 13 14 38 14 38 7 13 7 13 7 13 39 40 41 39 40 41 15 42 15 42 16 17 16 17 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 20 48 21 22 21 22 49 50 51 49 50 51 23 52 23 52 2 53 2 53 55 56 57 55 56 57 -179.9925 -0.5449 -179.9377 -0.0288 -0.0107 178.586 -179.4329 -0.8362 44.3517 -76.4163 166.7676 -76.7239 162.5081 45.6919 166.6505 45.8825 -70.9336 -12.871 168.2886 107.8793 -70.961 -131.5769 49.5827 69.4031 -170.0551 -50.8415 -52.9212 67.6206 -173.1657 -175.6139 -55.0721 64.1415 -66.6083 172.887 53.3747 55.3566 -65.1481 175.3396 176.4738 55.9691 -63.5432 -60.4033 178.792 61.4192 61.2613 -59.5435 -176.9163 176.5601 55.7554 -61.6174 44.0097 -77.5107 166.8481 165.0929 43.5725 -72.0687 -78.0326 160.447 44.8058 -2.6178 177.4879 176.1474 -3.7469 -141.1508 40.6908 40.0076 -138.1508 -13.3355 166.5721 108.8537 -71.2386 -134.7325 45.1752 -91.3545 33.8521 150.5033 88.7415 -146.052 -29.4007 -179.9918 5.8231 -1.9124 -176.0974 -0.0167 179.9963 174.4571 -5.5299 -179.4969 -59.7096 60.6511 0.4891 120.2765 -119.3628 -179.9694 -0.0841 0.0447 179.93 179.9999 0.0392 0.1105 -179.8502 -179.9744 0.0152 -0.0145 179.9752 -0.0648 179.9972 179.9454 0.0073 60.2721 -179.8587 -60.0095 -119.7948 0.0744 119.9236 -179.9245 -0.0129 0.1429 -179.9456 179.9441 0.0314 0.0276 -179.885 -24.5497 95.2533 -144.1628 156.7922 -83.4048 37.179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 342 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 15552 LenP2D= 47395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.48D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00127 0.00229 0.00248 0.00414 0.00596 0.00660 0.00669 0.00868 0.01044 0.01084 0.01199 0.01226 0.01394 0.01412 0.01433 0.01464 0.01673 0.01905 0.01920 0.01932 0.01965 0.02030 0.02084 0.02092 0.02124 0.02283 0.02622 0.02741 0.02803 0.02905 0.02952 0.03076 0.03088 0.03269 0.03749 0.04285 0.04729 0.04892 0.05197 0.05276 0.05312 0.05369 0.05481 0.05541 0.05872 0.06829 0.06909 0.06951 0.06962 0.06981 0.07166 0.07209 0.07239 0.07650 0.07893 0.07933 0.08385 0.09648 0.09940 0.12178 0.13847 0.14098 0.15388 0.15847 0.15916 0.15983 0.15985 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.16025 0.16036 0.16058 0.16069 0.16107 0.16157 0.16207 0.16291 0.18902 0.19916 0.21477 0.21957 0.22004 0.22013 0.22055 0.22141 0.22313 0.22955 0.24058 0.24714 0.24977 0.25008 0.25057 0.25224 0.25302 0.26702 0.27561 0.27933 0.28115 0.29238 0.29839 0.30310 0.30562 0.31238 0.31540 0.31621 0.32457 0.32838 0.33737 0.33796 0.33943 0.33965 0.34011 0.34032 0.34089 0.34097 0.34111 0.34124 0.34135 0.34138 0.34142 0.34160 0.34181 0.34205 0.34221 0.34293 0.34366 0.34400 0.34422 0.34445 0.34564 0.34650 0.34711 0.34764 0.34908 0.34971 0.35223 0.35496 0.35622 0.36053 0.36080 0.37451 0.38349 0.40976 0.45294 0.49265 0.52830 0.55130 0.55909 0.56113 0.56780 0.59705 0.69749 0.91087 RFO step: Lambda=-5.75053442D-08. 1 2 3 0.00117882 0.00000148 0.00000000 0.00000118 0.00000015 0.00000015 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 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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0.00038 -0.00026 -0.00018 -0.00026 -0.00035 -0.00027 -0.00036 -0.00027 -0.00019 -0.00027 0.00009 0.00004 0.00005 0.00008 0.00003 0.00004 0.00013 0.00008 0.00009 -0.00031 -0.00059 -0.00014 -0.00042 -0.00117 -0.00112 -0.00132 -0.00127 0.00017 0.00042 0.00013 0.00038 0.00012 0.00036 0.00412 0.00363 0.00381 0.00386 0.00338 0.00355 0.00022 0.00018 0.00017 0.00013 0.00030 0.00027 0.00034 0.00031 0.00049 0.00046 0.00041 0.00053 0.00049 0.00044 0.00014 0.00015 0.00011 0.00012 0.00030 0.00034 0.00030 0.00034 0.00002 0.00006 -0.00002 0.00001 0.00025 0.00025 0.00021 0.00021 -0.00033 -0.00028 -0.00024 -0.00033 -0.00028 -0.00023 -0.00004 -0.00007 -0.00004 -0.00007 -0.00020 0.00028 -0.00017 0.00031 0.00043 0.00019 0.00032 0.00055 0.00031 0.00045 2.37418 2.61467 2.51560 2.66526 1.95146 2.94196 2.94509 2.94668 2.94202 2.90523 2.09683 2.09430 2.91029 2.09162 2.09209 2.61534 2.78689 2.88465 2.10352 2.09514 2.87343 2.08689 2.08877 2.09172 2.08897 2.08694 2.09213 2.60875 2.07873 2.09680 2.08316 2.09142 2.75645 2.07545 2.87012 2.63552 2.07974 2.09216 2.09113 2.72048 2.08191 2.62346 2.07352 2.74266 2.08018 2.87327 2.63298 2.09099 2.08084 2.09073 2.71977 2.07540 2.09540 2.88946 2.08554 2.08558 2.08717 2.02973 2.11741 2.10281 2.06296 1.93823 1.91293 1.87108 1.91454 1.92669 1.89956 1.96897 1.89993 1.89564 1.89825 1.93423 1.86362 1.91197 1.92957 1.92203 1.92226 1.91427 1.86327 2.13110 1.99108 2.15997 1.99226 1.91208 1.92284 1.89258 1.89975 1.83774 2.13939 2.16437 1.97930 1.94410 1.94979 1.92345 1.87641 1.89110 1.87643 1.93535 1.95975 1.91752 1.87989 1.88795 1.88104 2.23781 2.00634 2.03708 1.94938 1.96378 1.92202 1.87487 1.85689 1.89267 2.19216 2.07295 2.01727 2.07361 2.06343 2.14615 1.96504 1.93353 1.93603 1.87724 1.88053 1.86747 2.22992 2.03618 2.01708 2.14958 2.06381 2.06979 2.20074 2.05583 2.02661 2.07037 2.06144 2.15137 1.93317 1.96982 1.93188 1.87762 1.87011 1.87722 2.22279 2.06564 1.99475 2.07921 2.12102 2.08295 2.15832 2.14714 1.97773 1.89985 1.89985 1.99259 1.87213 1.89790 1.89789 -3.14126 0.00035 -3.14156 -0.00063 -0.00034 3.14096 3.14124 -0.00065 0.80388 -1.30489 2.95536 -1.31427 2.86015 0.83722 2.90989 0.80112 -1.22181 -0.29019 2.89887 1.82701 -1.26712 -2.36303 0.82603 1.02495 3.12373 -1.07462 -1.10740 0.99139 3.07622 3.06615 -1.11825 0.96658 -1.15460 3.02462 0.93150 0.95871 -1.14526 3.04481 3.06087 0.95690 -1.13622 -1.06692 3.09472 1.03987 1.04280 -1.07875 -3.13359 3.08636 0.96481 -1.09003 0.78541 -1.34049 2.92884 2.91135 0.78545 -1.22840 -1.32609 2.83120 0.81735 0.04380 -3.07990 3.13327 0.00957 -2.50314 0.56831 0.68681 -2.52493 -0.29858 2.82685 1.83802 -1.31973 -2.45453 0.67090 -1.72620 0.38410 2.49779 1.43182 -2.74106 -0.62737 3.12556 0.02912 0.05516 -3.04128 0.03334 -3.10695 3.13105 -0.00924 3.13849 -1.04177 1.02957 -0.00447 2.09845 -2.11339 3.14065 0.00191 0.00042 -3.13832 -3.13400 0.00776 0.00477 -3.13665 3.13988 0.00015 -0.00189 3.14158 -0.00031 -3.14108 3.13944 -0.00133 1.04812 -3.12862 -1.02362 -2.09434 0.01211 2.11711 -3.14057 0.00066 0.00189 -3.14007 -3.14079 0.00145 0.00115 -3.13979 -1.01669 1.01864 -3.14063 2.12520 -2.12267 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.006836 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715699e-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 R55 R56 R57 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 25 25 24 3 23 24 54 5 7 10 11 6 26 27 8 28 29 9 12 9 30 31 13 32 33 34 35 36 37 14 38 39 40 41 15 42 16 17 43 44 45 18 46 19 47 20 48 21 22 49 50 51 23 52 53 25 55 56 57 1.2563 1.3836 1.3313 1.4104 1.0327 1.5568 1.5584 1.5592 1.5569 1.5374 1.1096 1.1083 1.54 1.1068 1.1071 1.3839 1.4748 1.5265 1.1131 1.1087 1.5205 1.1044 1.1053 1.1069 1.1054 1.1044 1.1071 1.3805 1.1 1.1096 1.1023 1.1068 1.4586 1.0983 1.5188 1.3947 1.1005 1.1071 1.1066 1.4396 1.1017 1.3883 1.0973 1.4513 1.1008 1.5205 1.3933 1.1065 1.1011 1.1064 1.4392 1.0983 1.1088 1.529 1.1036 1.1036 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A100 3 2 2 24 5 5 5 7 7 10 4 4 4 6 6 26 5 5 5 8 8 28 4 4 9 6 6 6 9 9 30 7 7 8 4 4 4 32 32 33 4 4 4 35 35 36 7 7 14 9 9 9 39 39 40 12 12 15 14 14 16 15 15 15 43 43 44 15 15 18 17 17 19 18 18 20 19 19 21 20 20 20 49 49 50 20 20 23 2 2 22 1 1 3 24 24 24 55 55 56 2 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 23 24 54 54 7 10 11 10 11 11 6 26 27 26 27 27 8 28 29 28 29 29 9 12 12 9 30 31 30 31 31 8 13 13 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 39 40 41 40 41 41 15 42 42 16 17 17 43 44 45 44 45 45 18 46 46 19 47 47 20 48 48 21 22 22 49 50 51 50 51 51 23 52 52 22 53 53 3 25 25 55 56 57 56 57 57 116.2945 121.3193 120.4771 118.2036 111.0545 109.6006 107.2058 109.6947 110.3904 108.8375 112.8163 108.8598 108.613 108.7635 110.8188 106.7747 109.5539 110.5526 110.1244 110.1402 109.6766 106.7557 122.1041 114.0791 123.7563 114.1472 109.5591 110.1652 108.4321 108.8525 105.2956 122.5792 124.0208 113.3928 111.3896 111.7219 110.2113 107.5037 108.3445 107.5119 110.8893 112.2855 109.8636 107.7086 108.1731 107.7751 128.191 114.9688 116.7276 111.681 112.5346 110.1164 107.4393 106.3868 108.4286 125.6071 118.7614 115.5853 118.8069 118.2294 122.9637 112.5898 110.7855 110.9258 107.5576 107.7424 106.9997 127.7658 116.6638 115.5702 123.1654 118.25 118.5845 126.0902 117.7902 116.1195 118.6279 118.1141 123.258 110.7647 112.8591 110.6916 107.5782 107.1512 107.5544 127.3611 118.3521 114.2868 119.13 121.5169 119.3531 123.6609 123.0278 113.3114 108.8622 108.8547 114.1592 107.2717 108.7365 108.7388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 3 3 2 2 54 54 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 12 12 4 4 9 9 6 6 30 30 31 31 7 7 7 8 8 8 7 7 38 38 12 12 42 42 14 14 14 17 17 17 14 14 16 16 15 15 46 46 17 17 47 47 18 18 48 48 19 19 19 22 22 22 19 19 21 21 20 20 52 52 1 1 1 3 3 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 3 3 23 23 24 24 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 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 22 22 22 22 23 23 23 23 25 25 25 25 25 24 54 22 53 1 25 1 25 6 26 27 6 26 27 6 26 27 9 12 9 12 9 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 8 13 8 13 14 38 14 38 7 13 7 13 7 13 39 40 41 39 40 41 15 42 15 42 16 17 16 17 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 20 48 21 22 21 22 49 50 51 49 50 51 23 52 23 52 2 53 2 53 55 56 57 55 56 -179.9858 0.0165 -180.02 -0.0299 -0.0277 179.9627 179.9701 -0.0396 46.049 -74.7796 169.3167 -75.3106 163.8607 47.957 166.7153 45.8867 -70.017 -16.6341 166.0941 104.6704 -72.6014 -135.4008 47.3274 58.6605 178.9089 -61.6304 -63.5148 56.7336 176.1943 175.6131 -64.1385 55.3222 -66.1793 173.272 53.3475 54.9071 -65.6416 174.4339 175.351 54.8023 -65.1222 -61.1153 177.3244 59.5952 59.7683 -61.792 -179.5213 176.8508 55.2905 -62.4387 44.9956 -76.807 167.8074 166.8037 45.0011 -70.3845 -75.9863 162.2111 46.8255 2.5272 -176.4318 179.5311 0.5722 -143.3525 32.6256 39.4271 -144.5948 -17.1174 161.9425 105.3034 -75.6367 -140.6408 38.419 -99.1399 21.7993 142.8947 81.8159 -157.2448 -36.1495 179.0687 1.658 3.1509 -174.2598 1.8931 -178.0304 179.3765 -0.547 179.794 -59.7153 58.9664 -0.2863 120.2044 -121.1139 179.938 0.101 0.0178 -179.8191 -179.5822 0.4251 0.2563 -179.7364 179.9004 0.0056 -0.1068 179.9983 -0.0319 -179.985 179.8645 -0.0886 60.0717 -179.2405 -58.6356 -119.9778 0.7099 121.3149 -179.9386 0.0422 0.1107 -179.9085 -179.9425 0.0672 0.076 -179.9143 -58.2763 58.3526 -179.9632 121.7333 -121.6379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 308.24819999999977 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-0.01225 0.00594 -0.00139 -0.13397 -0.00030 -0.00337 -0.00066 0.00006 -0.00016 0.00021 0.00027 0.00022 0.00077 0.00109 -0.00158 -0.00050 0.00054 -0.02603 0.01400 -0.00017 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.4429 5.4945 -1.3921 6.1722 -142.1784 -152.1285 -156.5724 -47.1443 10.1659 0.1713 8.1147 -1.8354 -6.2793 -47.1443 10.1659 0.1713 -93.2681 13.2012 1.2689 66.6351 347.1589 -71.5454 -11.6512 -7.3459 -10.9640 -17.2453 -29208.1567 -2006.4090 -630.9069 -3012.5528 663.9567 -177.6115 5.9232 -66.6070 -7.2162 -6235.1450 -5458.2751 -430.8202 208.5693 49.4839 -1.9623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:16,21,13,25,10,11,18,6,17,19,8,14,12,22,5,23,15,20,9,24,7,4,2,3,1/E:(5,6)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:57O1N2NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s6;s7s8;s4;s4;s7;s9;s12;s14;s15;s15;s17;s18;s19;s20;s20;s2s22;s1s3;s24;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s21;s21;s21;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6328586 0.0401174 0.0386293 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= 281 281 281 281 281 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 15376 LenP2D= 46803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.07D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 282 282 282 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1040.11588101578 -1040.03257347555 0.083307540228 -1040.48037733250 -0.447803856946 -1040.51355076994 -0.033173437437 -1040.72389423748 -0.210343467539 -1040.74781827172 -0.023924034248 -1040.75316466734 -0.005346395616 -1040.75427994084 -0.001115273503 -1040.75435199813 -0.000072057292 -1040.75436464608 -0.000012647943 -1040.75467817991 -0.000313533832 -1040.75468301391 -0.000004834003 -1040.75467812281 0.000004891106 -1040.75468611764 -0.000007994828 -1040.75468628391 -0.000000166271 -1040.75468628760 -0.000000003692 -1040.75468628795 -0.000000000348 -1040.75468628795 0.000000000001 -1040.75468628800 -0.000000000051 -1040.75468629 19 1.036734999572e+03 -6.267829100039e+03 2.265978098196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. 9.61124222e-01 2.16171050e+00 -5.47691599e-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 54 55 56 57 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011685869 -0.039848972 0.009200582 0.007949499 -0.018931106 0.004756044 -0.002372577 -0.007689804 0.001337659 0.009269834 -0.000097100 0.003379976 -0.001457556 -0.000436306 -0.002090038 0.003466786 -0.001356207 0.001216543 0.010587565 0.011233806 0.011388682 0.002232864 0.002819506 0.000319521 0.005259160 -0.020168580 -0.008055537 0.000725190 0.001774707 -0.002821903 -0.005991663 0.000576940 -0.002931742 0.018113256 0.002852232 -0.003136259 0.005641250 0.000229590 -0.009441588 -0.037853281 0.004514373 0.005830776 0.033832762 0.010498043 -0.004096110 -0.004766901 0.000619794 -0.000695883 -0.035221091 -0.006700696 0.002335711 0.033132467 0.010282285 -0.002752842 -0.034981829 -0.012306678 0.003287597 0.035257857 0.014927154 -0.003876802 -0.003137458 0.000751140 -0.000196995 -0.054099454 -0.012594656 0.003555281 0.054206786 0.010064569 -0.002999728 -0.025222048 0.021328984 -0.004882113 -0.005225543 0.004172597 -0.004982741 -0.004193616 -0.002374759 0.005221093 0.003759143 0.006634480 0.002401086 0.005684577 -0.004722547 0.001270961 0.002054870 0.003929269 -0.005703451 -0.001477293 -0.008440808 0.004715629 -0.004001236 -0.005445951 -0.006119036 0.001367934 -0.002972079 -0.005071848 -0.004908134 0.004878513 -0.001438628 0.005289259 0.002013552 0.004083334 -0.003184145 -0.003977425 0.003258791 -0.004925330 0.004631522 -0.001276754 0.006636166 0.001068236 0.001656384 0.000067657 0.010075556 0.000157484 -0.007846828 -0.002910802 0.002929936 -0.008052367 0.006371919 0.002426742 0.004762671 -0.007073148 -0.001146458 0.000425381 -0.006387319 0.001139827 -0.007160449 0.001362768 -0.000288160 0.005910908 0.002741292 0.003200029 0.005665196 0.001438358 -0.004482709 0.001740097 -0.007040273 0.001768168 -0.000666491 0.009436899 -0.002237182 -0.000120574 -0.007119836 0.001700183 0.004787675 0.002334554 -0.004541999 -0.007649097 0.000187515 0.000072376 0.005001086 0.004021936 0.002887226 0.001536411 -0.005705928 0.001347568 -0.001401995 0.006101703 -0.001376880 -0.009661601 0.011889497 -0.002994775 -0.002601952 -0.002923340 0.001014930 -0.004759259 0.003873655 0.005804197 -0.003110409 0.007587377 -0.004026153 0.054206786 0.011193726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.77811381208 -1040.77813619934 -0.000022387258 -1040.77813601049 0.000000188846 -1040.77813621927 -0.000000208779 -1040.77813625712 -0.000000037845 -1040.77813626416 -0.000000007040 -1040.77813626505 -0.000000000897 -1040.77813626508 -0.000000000024 -1040.77813626507 0.000000000006 -1040.77813627 9 1.035288092637e+03 -6.215744852254e+03 2.240802124944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V V V -18.732372 -14.063651 -14.037839 -10.003767 -9.941860 -9.925165 -9.919431 -9.914226 -9.908487 -9.908074 -9.906692 -9.906017 -9.905010 -9.903606 -9.901715 -9.901547 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15.957157 15.955513 15.956346 15.956288 2.249809 2.411973 1.913362 1.371446 1.522780 1.523503 1.394190 1.486086 1.507879 1.517031 1.523100 1.509438 1.424495 1.464969 1.338722 1.413682 1.553951 1.527680 1.603441 1.534473 1.444894 1.472570 1.166805 1.188656 1.378903 1.191845 1.118385 1.285985 1.271852 1.177300 1.147808 1.224303 1.111387 1.187693 0.924540 1.079794 0.948618 1.004282 1.172937 1.252335 1.243114 1.102337 1.065599 1.304330 1.437730 1.851476 1.110315 1.229835 1.245671 1.217299 1.288809 1.271796 1.209880 1.398578 1.172994 1.278239 1.258752 1.139670 1.180771 1.288521 1.368089 1.421006 1.367790 1.858653 1.369306 2.386691 1.384680 1.410116 1.548740 1.585351 1.800685 1.909512 1.544551 1.414108 1.283752 1.228288 1.176226 1.149220 1.077503 1.328070 1.211401 1.052760 1.124193 1.091641 1.281969 1.081971 1.108364 1.208341 1.284555 1.415676 1.324030 1.045727 1.215752 1.105415 0.983404 1.195535 1.238572 1.125063 1.215760 1.062362 1.303687 0.967680 1.024320 1.019993 1.082234 1.159489 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3.075169 2.760949 3.012493 2.857779 2.956267 2.905597 2.867064 2.803806 2.773868 2.633952 2.530485 2.589928 2.696039 2.694689 2.629910 2.824588 2.645826 2.706840 2.727889 2.785214 2.759799 2.722364 2.664493 2.649625 2.691459 2.472630 2.724043 2.955400 2.883933 2.682284 2.755887 2.840618 2.805095 3.224655 2.723289 2.756718 2.874138 2.965977 2.954216 2.890322 2.956976 2.994106 2.798274 2.823190 3.038281 3.677481 5.091709 57.411468 57.407841 57.412131 57.410197 57.408772 57.408399 57.409185 57.403990 57.385721 57.390258 57.393441 57.394137 57.397525 57.393906 57.399855 57.381224 57.394025 57.397109 57.402532 57.392329 57.396381 57.390982 80.092350 80.048674 105.847231 1.035288092637D+03 PT11296S 2017-07-22T14:51:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13249 0.85921 0.97747 0.83284 1.33522 1.05201 1.00665 0.43907 0.21118 0.35270 1.15986 0.83012 0.90439 0.76312 0.85229 1.15465 0.88059 -0.07842 0.19863 0.25281 1.15918 0.83105 0.84259 0.67819 0.93675 1.00031 1.18002 0.08636 0.17225 0.45780 1.17436 0.81391 0.72143 0.54017 0.85837 0.86268 0.85373 0.01369 -0.01915 -0.03087 1.17428 0.81414 0.72323 0.63335 0.89574 0.88579 0.89006 0.19124 0.12036 0.13481 1.17423 0.81419 0.72235 0.61885 0.88695 0.89773 0.90172 0.13842 0.15240 0.15783 1.17434 0.81377 0.74420 0.45512 0.88391 0.90667 0.81555 -0.08658 -0.13087 0.14821 1.17423 0.81414 0.72548 0.62328 0.87221 0.89822 0.92229 0.07600 0.17624 0.22325 1.17441 0.81385 0.74750 0.43488 0.87222 0.89833 0.79322 0.00490 -0.02973 0.11795 1.17424 0.81422 0.72649 0.69763 0.90793 0.89870 0.90968 0.21860 0.20354 0.21490 1.17425 0.81421 0.72603 0.70947 0.92103 0.91247 0.87969 0.21170 0.24043 0.17075 1.17431 0.81379 0.74970 0.55438 0.94045 0.93096 0.77062 0.03014 0.17121 0.25338 1.17417 0.81422 0.72401 0.72918 0.91264 0.92255 0.91192 0.19191 0.24264 0.22559 1.17437 0.81381 0.75539 0.53200 0.93111 0.91765 0.78068 0.04056 0.10700 0.24197 1.17440 0.81386 0.75764 0.37617 0.93702 0.88799 0.75873 -0.04650 -0.22338 0.17583 1.17414 0.81425 0.72310 0.73181 0.93917 0.88610 0.92749 0.25588 0.17596 0.21606 1.17435 0.81389 0.75232 0.55238 0.92930 0.91929 0.78307 0.03508 0.15480 0.25641 1.17435 0.81390 0.75638 0.49959 0.93391 0.93345 0.76502 0.02697 0.10687 0.23787 1.17437 0.81390 0.75512 0.54246 0.92416 0.92416 0.77597 0.02685 0.13999 0.24335 1.17440 0.81394 0.76073 0.34482 0.92849 0.89649 0.75943 -0.06884 -0.23892 0.18108 1.17414 0.81426 0.72288 0.73518 0.93800 0.88562 0.92997 0.25367 0.16722 0.21779 1.17437 0.81399 0.75263 0.55713 0.89898 0.93984 0.78301 0.07070 0.15055 0.23834 1.17435 0.81409 0.76891 0.47529 0.91716 0.89443 0.79960 0.06735 0.16795 0.23225 1.17448 0.81424 0.79715 0.17349 0.90010 0.86423 0.75036 0.09520 0.05238 0.14597 1.17415 0.81429 0.72840 0.70072 0.89679 0.93470 0.93021 0.17529 0.22875 0.20808 0.51844 0.27695 0.51959 0.27385 0.51963 0.27019 0.52018 0.26264 0.51623 0.26741 0.51832 0.26213 0.51583 0.25238 0.51703 0.27357 0.51520 0.26574 0.51458 0.26001 0.51658 0.26306 0.51518 0.26949 0.52394 0.23251 0.51390 0.25850 0.51274 0.22339 0.51613 0.25929 0.52324 0.23878 0.51792 0.25109 0.51178 0.25184 0.51172 0.25305 0.52037 0.26005 0.52538 0.23522 0.52017 0.25413 0.51121 0.24951 0.51835 0.25981 0.51124 0.24939 0.51528 0.22724 0.52049 0.29571 0.50147 0.22052 0.50734 0.22739 0.50891 0.24049 0.51333 0.27462 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 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.198849 0.081964 -0.344499 0.211679 -0.462995 -0.464660 0.275670 -0.505339 0.172464 -0.765939 -0.760020 -0.388945 -0.848828 -0.294535 0.388245 -0.843970 -0.370912 -0.248322 -0.320321 0.448391 -0.838742 -0.379541 -0.311377 0.232399 -0.791379 0.204613 0.206560 0.210180 0.217178 0.216357 0.219542 0.231794 0.209406 0.219067 0.225414 0.220367 0.215327 0.243549 0.227596 0.263871 0.224583 0.237979 0.230990 0.236389 0.235234 0.219573 0.239401 0.225694 0.239284 0.221837 0.239376 0.257479 0.183799 0.278013 0.265265 0.250591 0.212053 0.00000 -9.92516 -9.91943 -9.91423 -9.90849 -9.90807 -9.90669 -9.90602 -9.90501 -9.90361 -9.90172 -9.90155 -9.90045 -9.90023 -9.89539 -9.89488 -9.89006 -9.88740 -9.88459 -9.88153 -9.87848 -0.96001 -0.91482 -0.78227 -0.77149 -0.75750 -0.74358 -0.71134 -0.70667 -0.68856 -0.67365 -0.65415 -0.63912 -0.62689 -0.61572 -0.61295 -0.60485 -0.58696 -0.55478 -0.54448 -0.52902 -0.51110 -0.49539 -0.48344 -0.48196 -0.46785 -0.44719 -0.42941 -0.42839 -0.41834 -0.41056 -0.40726 -0.40054 -0.39641 -0.38854 -0.38075 -0.37919 -0.37534 -0.37338 -0.36951 -0.36370 -0.36019 -0.35674 -0.35142 -0.34893 -0.34398 -0.34204 -0.33949 -0.33691 -0.32851 -0.32436 -0.32088 -0.31241 -0.30609 -0.30496 -0.30354 -0.29952 -0.29626 -0.29293 -0.27690 -0.27070 -0.26418 -0.25550 -0.24758 -0.23237 -0.21868 -0.19892 -0.19397 -0.16121 -0.10209 -0.05643 -0.01926 -0.00360 0.01845 0.03892 0.04037 0.04877 0.06786 0.07514 0.07858 0.09025 0.09342 0.09922 0.10113 0.11225 0.11463 0.11575 0.11983 0.12751 0.12850 0.13130 0.13222 0.13478 0.13782 0.14331 0.14552 0.14848 0.14930 0.15316 0.15510 0.16350 0.16593 0.16688 0.17023 0.17167 0.17553 0.17887 0.18227 0.18611 0.18920 0.19539 0.19897 0.20061 0.20499 0.21408 0.21572 0.22177 0.22416 0.22883 0.23534 0.23867 0.24373 0.24628 0.24765 0.24922 0.25295 0.25722 0.26359 0.26839 0.27199 0.27657 0.28010 0.29108 0.29761 0.30036 0.30451 0.30849 0.31259 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246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13254 0.85916 0.97946 0.84632 1.32321 1.03749 1.01072 0.44340 0.22152 0.35890 1.15996 0.83007 0.90622 0.79553 0.82697 1.13929 0.87863 -0.06241 0.22201 0.26576 1.15927 0.83103 0.84202 0.70225 0.92150 0.98907 1.16250 0.11232 0.18784 0.46376 1.17439 0.81391 0.72136 0.54775 0.85339 0.85643 0.84998 0.03029 -0.01252 -0.01786 1.17431 0.81416 0.72196 0.64905 0.88742 0.88387 0.88338 0.17080 0.11646 0.13812 1.17427 0.81422 0.72132 0.63596 0.88126 0.88556 0.89570 0.14398 0.14262 0.15407 1.17440 0.81382 0.74374 0.47151 0.87465 0.89161 0.81003 -0.07361 -0.13594 0.15769 1.17427 0.81416 0.72319 0.64628 0.86387 0.89049 0.91661 0.07735 0.17267 0.21554 1.17446 0.81389 0.74798 0.46240 0.86618 0.88531 0.78695 -0.01102 -0.02761 0.11405 1.17427 0.81424 0.72493 0.70629 0.90533 0.89055 0.90197 0.21719 0.20405 0.20382 1.17428 0.81423 0.72508 0.71304 0.91380 0.90698 0.87614 0.20291 0.23605 0.17156 1.17438 0.81383 0.74830 0.58469 0.92380 0.92567 0.75184 0.01501 0.14726 0.26741 1.17420 0.81425 0.72160 0.74714 0.91089 0.91745 0.90070 0.19823 0.24094 0.21157 1.17440 0.81388 0.75233 0.56409 0.92023 0.91610 0.77194 0.03953 0.13104 0.25093 1.17444 0.81392 0.75784 0.39610 0.92503 0.88301 0.75054 -0.05735 -0.22762 0.18721 1.17418 0.81427 0.72118 0.74425 0.93445 0.87903 0.92145 0.25673 0.17346 0.21647 1.17440 0.81394 0.75201 0.56403 0.91998 0.91413 0.77352 0.03436 0.14735 0.26096 1.17439 0.81395 0.75518 0.52245 0.92480 0.92380 0.75850 0.02374 0.09353 0.24528 1.17440 0.81395 0.75382 0.56335 0.91724 0.91669 0.76983 0.02497 0.13865 0.24845 1.17444 0.81397 0.75985 0.37672 0.92263 0.88639 0.75187 -0.06104 -0.23582 0.19070 1.17418 0.81428 0.72116 0.74623 0.93265 0.87777 0.92359 0.25471 0.16662 0.21828 1.17439 0.81402 0.75460 0.54233 0.90340 0.93216 0.77627 0.06018 0.14500 0.24259 1.17438 0.81410 0.76867 0.47376 0.91425 0.89119 0.79512 0.05022 0.16200 0.23770 1.17458 0.81427 0.79819 0.20805 0.87984 0.84944 0.73970 0.08921 0.03751 0.15277 1.17420 0.81435 0.72718 0.71038 0.88395 0.91327 0.93922 0.17088 0.19125 0.24550 0.51369 0.28640 0.51476 0.28560 0.51466 0.27837 0.51514 0.27726 0.50927 0.27722 0.51340 0.27572 0.51257 0.26001 0.51339 0.27589 0.51096 0.27624 0.51063 0.26572 0.51282 0.27405 0.51127 0.27967 0.51914 0.26465 0.50717 0.26963 0.50957 0.22776 0.51065 0.27300 0.51751 0.24217 0.51426 0.25942 0.50733 0.26191 0.50724 0.25766 0.51522 0.26916 0.51926 0.25319 0.51487 0.26152 0.50718 0.25680 0.51411 0.26810 0.50733 0.25695 0.51076 0.23787 0.51504 0.29153 0.49449 0.22982 0.50366 0.23740 0.50365 0.23739 0.51071 0.28356 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 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212738 0.037963 -0.371559 0.182866 -0.439532 -0.448973 0.272110 -0.494440 0.187416 -0.742639 -0.734063 -0.352187 -0.836954 -0.334470 0.396868 -0.835472 -0.354666 -0.235617 -0.321357 0.420266 -0.829459 -0.344921 -0.281405 0.256447 -0.770173 0.199917 0.199640 0.206971 0.207598 0.213511 0.210887 0.227421 0.210726 0.212807 0.223658 0.213131 0.209060 0.216217 0.223200 0.262674 0.216346 0.240325 0.226312 0.230758 0.235104 0.215615 0.227551 0.223608 0.236021 0.217793 0.235724 0.251373 0.193429 0.275692 0.258936 0.258954 0.205731 0.00000 1.16071230e+00 2.14269487e+00 -5.28166224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9502 5.4462 -1.3425 6.3377 -138.1415 -151.0742 -158.0846 -48.2505 10.6563 0.5068 10.9586 -1.9741 -8.9844 -48.2505 10.6563 0.5068 -126.9898 10.8620 1.6856 66.4352 354.9726 -72.6651 -9.0310 -8.1613 -11.5213 -15.1676 -29339.5895 -2009.5919 -646.6391 -3071.9335 736.4982 -57.3845 -4.6247 -12.1986 -20.1371 -6393.2869 -5678.0568 -435.0438 217.6059 68.7804 57.3476 0 -1040.7781363 4.496E-9 1.742E-5 8.1474237,-1.4677112,-6.6797125,-35.8730832,7.9226979,0.3768222 C01 [X(C22H32N2O1)] 1.1607123 2.1426949 -0.5281662 @ -0.000007303 -0.000061985 0.000015147 0.000050982 0.000000157 -0.000002213 -0.000009530 -0.000001430 -0.000011128 -0.000020264 -0.000019190 0.000042480 0.000003263 0.000004427 0.000007616 0.000017319 0.000003290 0.000001794 0.000042361 0.000018326 0.000020848 0.000005986 0.000007419 0.000010208 -0.000002335 -0.000025500 -0.000048404 0.000035781 0.000029882 -0.000063176 0.000000143 0.000017887 -0.000021023 -0.000047898 -0.000016132 -0.000004014 0.000034903 -0.000020945 -0.000019579 -0.000001833 0.000005879 0.000008306 -0.000000145 0.000014607 -0.000006065 -0.000011208 -0.000000161 -0.000018878 0.000001510 -0.000016441 0.000008016 -0.000021263 0.000005072 0.000002385 0.000018305 0.000007916 0.000001056 -0.000017391 0.000007916 -0.000001695 -0.000006603 -0.000005280 -0.000014655 0.000010699 -0.000023066 -0.000006150 -0.000055093 -0.000000561 0.000040645 -0.000004406 0.000086308 -0.000014390 0.000035239 0.000029407 -0.000013110 -0.000007140 0.000000425 0.000000563 -0.000004877 0.000006028 0.000005019 0.000000356 0.000000094 -0.000000194 -0.000009833 0.000001839 0.000005681 0.000012936 0.000001977 0.000019479 -0.000010310 -0.000007546 0.000012847 -0.000008516 -0.000005869 0.000009469 -0.000001271 0.000001604 0.000010246 -0.000004430 -0.000001262 0.000005738 0.000000216 0.000000488 0.000003968 -0.000002132 -0.000004828 -0.000010521 0.000000562 0.000005533 0.000002617 0.000006902 0.000000436 0.000001478 -0.000028742 0.000007101 0.000006463 -0.000012534 0.000012590 0.000017747 -0.000000936 -0.000008212 0.000034864 -0.000000849 -0.000000397 -0.000001486 0.000000238 -0.000005457 -0.000005925 0.000005750 0.000000683 -0.000001831 0.000005540 -0.000003197 -0.000001104 0.000003381 0.000001692 0.000000673 0.000006660 -0.000001939 -0.000009129 0.000000106 -0.000003300 -0.000000701 0.000002449 -0.000003932 -0.000002779 -0.000000618 -0.000001479 -0.000010257 0.000008299 0.000001081 -0.000003742 0.000007195 0.000002591 -0.000003304 0.000012919 -0.000004468 -0.000014746 -0.000013069 -0.000000011 -0.000001730 -0.000003180 -0.000021159 0.000005655 -0.000010285 -0.000010003 0.000006910 -0.000006008 -0.000008903 0.000004010 308.24819999999977 AuxInfo=1/0/N:16,21,13,25,10,11,18,6,17,19,8,14,12,22,5,23,15,20,9,24,7,4,2,3,1/E:(5,6)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:57O1N2NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s6;s7s8;s4;s4;s7;s9;s12;s14;s15;s15;s17;s18;s19;s20;s20;s2s22;s1s3;s24;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s21;s21;s21;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000148955 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:16,21,13,25,10,11,18,6,17,19,8,14,12,22,5,23,15,20,9,24,7,4,2,3,1/E:(5,6)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:57O1N2NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s6;s7s8;s4;s4;s7;s9;s12;s14;s15;s15;s17;s18;s19;s20;s20;s2s22;s1s3;s24;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s21;s21;s21;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4632.inp" -scrdir="/scratch/" chk=000148955-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148955 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000136 0.000030 0.044172 0.015342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.636427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1898.8764331389 314 728 314 93 93 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 57 57 57 1.00e+00 60 F C22H32N2O 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 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:16,21,13,25,10,11,18,6,17,19,8,14,12,22,5,23,15,20,9,24,7,4,2,3,1/E:(5,6)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:57O1N2NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s6;s7s8;s4;s4;s7;s9;s12;s14;s15;s15;s17;s18;s19;s20;s20;s2s22;s1s3;s24;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s21;s21;s21;s22;s23;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6328585 0.0401174 0.0386293 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 15376 LenP2D= 46803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.07D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 282 282 282 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1040.16388656561 -1040.33128919480 -0.167402629188 -1040.31069262782 0.020596566973 -1039.85168931207 0.459003315750 -1040.73218242179 -0.880493109713 -1040.69043730315 0.041745118639 -1040.70796251916 -0.017525216014 -1040.77413333414 -0.066170814978 -1040.77808237014 -0.003949035999 -1040.77827016296 -0.000187792817 -1040.77832072345 -0.000050560497 -1040.77833672719 -0.000016003734 -1040.77815007513 0.000186652059 -1040.77815288652 -0.000002811395 -1040.77815055522 0.000002331299 -1040.77815767677 -0.000007121550 -1040.77815846947 -0.000000792692 -1040.77815849106 -0.000000021598 -1040.77815849595 -0.000000004884 -1040.77815849614 -0.000000000196 -1040.77815849621 -0.000000000063 -1040.77815849620 0.000000000006 -1040.77815850 22 1.035287987524e+03 -6.215744584154e+03 2.240802004995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 550000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 8.68D+03 9.15D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.74D+03 1.11D+01. 171 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 8.97D+00 3.86D-01. 171 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.19D-03 5.08D-03. 82 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.67D-07 4.91D-05. 4 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.08D-11 3.06D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.57D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 772 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 484.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1028.405 25.843 261.085 25.020 5.534 163.958 2355.311 212.747 526.075 124.197 31.999 274.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7204.600S 2017-07-22T15:22:47.000+02:00 -18.73237 -14.06365 -14.03784 -10.00377 -9.94186 -9.92517 -9.91943 -9.91423 -9.90849 -9.90807 -9.90669 -9.90602 -9.90501 -9.90361 -9.90172 -9.90155 -9.90045 -9.90023 -9.89539 -9.89488 -9.89006 -9.88740 -9.88459 -9.88153 -9.87848 -0.96002 -0.91482 -0.78227 -0.77149 -0.75750 -0.74358 -0.71134 -0.70667 -0.68856 -0.67365 -0.65415 -0.63912 -0.62689 -0.61572 -0.61295 -0.60485 -0.58696 -0.55478 -0.54448 -0.52902 -0.51111 -0.49539 -0.48344 -0.48196 -0.46785 -0.44719 -0.42941 -0.42839 -0.41834 -0.41056 -0.40726 -0.40054 -0.39641 -0.38854 -0.38075 -0.37919 -0.37534 -0.37338 -0.36951 -0.36370 -0.36019 -0.35674 -0.35142 -0.34893 -0.34398 -0.34204 -0.33949 -0.33691 -0.32851 -0.32436 -0.32088 -0.31241 -0.30609 -0.30496 -0.30354 -0.29951 -0.29626 -0.29293 -0.27690 -0.27070 -0.26418 -0.25550 -0.24758 -0.23237 -0.21868 -0.19893 -0.19397 -0.16121 -0.10209 -0.05643 -0.01926 -0.00360 0.01845 0.03892 0.04037 0.04876 0.06786 0.07514 0.07858 0.09025 0.09341 0.09922 0.10113 0.11225 0.11463 0.11575 0.11983 0.12751 0.12850 0.13130 0.13222 0.13478 0.13782 0.14331 0.14552 0.14848 0.14930 0.15315 0.15510 0.16350 0.16593 0.16688 0.17023 0.17167 0.17553 0.17887 0.18227 0.18611 0.18921 0.19539 0.19897 0.20061 0.20499 0.21409 0.21572 0.22177 0.22416 0.22883 0.23533 0.23867 0.24373 0.24628 0.24765 0.24922 0.25295 0.25721 0.26358 0.26839 0.27199 0.27656 0.28009 0.29108 0.29761 0.30035 0.30450 0.30849 0.31260 0.31580 0.32209 0.32577 0.32787 0.33641 0.33949 0.34135 0.34302 0.34678 0.35250 0.35607 0.36146 0.36241 0.36777 0.37329 0.37516 0.37929 0.38340 0.39114 0.39666 0.40062 0.40499 0.40704 0.40987 0.41928 0.42646 0.42769 0.44037 0.44585 0.44745 0.45707 0.47231 0.47319 0.47876 0.48408 0.48946 0.49520 0.49806 0.50021 0.50663 0.51840 0.53040 0.53647 0.53894 0.55352 0.55488 0.56030 0.56708 0.57910 0.58450 0.60371 0.60429 0.60797 0.61487 0.61776 0.62879 0.64266 0.64743 0.65828 0.66632 0.69729 0.71299 0.71996 0.74569 0.76773 0.77684 0.77914 0.80190 0.81082 0.84724 0.86608 0.87793 0.88812 0.89896 0.90486 0.92025 0.93012 0.93584 0.95147 0.95399 0.96566 0.97520 0.98556 0.99265 1.00887 1.01673 1.02597 1.03440 1.04968 1.05246 1.05406 1.06324 1.06829 1.07819 1.08778 1.09222 1.09578 1.10544 1.10937 1.11669 1.13731 1.14286 1.14581 1.16784 1.18058 1.18763 1.18994 1.20946 1.21712 1.24342 1.25079 1.26818 1.28418 1.29561 1.30388 1.31827 1.34526 1.35111 1.36642 1.39104 1.40724 1.42975 1.44164 1.45645 1.48250 1.48963 1.65365 22.34122 22.38810 22.43217 22.47717 22.52205 22.56641 22.58201 22.59088 22.59977 22.62471 22.62960 22.63377 22.64392 22.65368 22.66753 22.69144 22.71173 22.71947 22.76581 22.78303 22.79310 22.80165 31.41479 31.51298 41.54219 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 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212739 0.037960 -0.371557 0.182873 -0.439436 -0.449061 0.272012 -0.494383 0.187363 -0.742598 -0.734058 -0.352179 -0.836923 -0.334473 0.396890 -0.835492 -0.354672 -0.235629 -0.321351 0.420285 -0.829458 -0.344934 -0.281400 0.256445 -0.770173 0.199909 0.199622 0.206980 0.207620 0.213508 0.210885 0.227418 0.210721 0.212800 0.223661 0.213135 0.209057 0.216222 0.223193 0.262672 0.216338 0.240344 0.226310 0.230760 0.235103 0.215615 0.227554 0.223604 0.236020 0.217790 0.235724 0.251382 0.193425 0.275692 0.258937 0.258956 0.205731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.212739 0.037960 -0.095865 0.182873 -0.039905 -0.034462 0.272012 -0.069990 0.187363 -0.091659 -0.088206 -0.135957 -0.134720 -0.094129 0.396890 -0.143317 -0.139057 -0.008075 -0.097747 0.420285 -0.139924 -0.093552 -0.087975 0.256445 -0.046549 0.00000 -1.13650726e+00 -2.14684326e+00 -5.62576189e-01 1.02840512e+03 2.58425167e+01 2.61084632e+02 2.50195329e+01 5.53418081e+00 1.63958306e+02 -7.8384 -0.0011 0.0006 0.0014 0.9938 3.9414 16.2261 21.6016 28.7553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6712 21.5732 28.3923 35.2836 50.0113 54.8917 63.4967 68.5251 81.2000 91.5850 99.4881 112.5066 129.2247 138.3045 140.7238 154.0885 173.1556 181.7303 202.5930 214.0566 222.9868 226.0048 237.6904 247.1860 261.4605 264.7623 301.0070 309.2349 326.6919 330.1728 345.2178 353.5543 375.3667 388.5491 402.0105 409.5999 422.5905 432.6791 465.2889 484.5232 496.1820 521.7194 534.9802 538.2232 567.6604 583.7293 586.6330 609.0918 631.6799 632.3812 660.8568 726.7805 787.2597 830.8168 841.3985 850.6418 862.5317 869.4691 883.6146 897.7517 903.3112 911.4571 922.8434 931.9660 937.0537 939.3237 962.3746 966.0748 975.9287 976.9265 991.5250 1001.7823 1007.1668 1022.9608 1032.6692 1034.8697 1035.6479 1037.6646 1047.2041 1074.1804 1084.0596 1124.4366 1138.3345 1168.3752 1177.6395 1196.0811 1202.1769 1204.4773 1213.2405 1215.4035 1222.9703 1246.5576 1264.0231 1271.7944 1282.5886 1300.8819 1312.0285 1315.2029 1330.9724 1337.5385 1342.6316 1357.7054 1374.6887 1375.6431 1383.9413 1388.2267 1392.6108 1394.8180 1399.4794 1402.5123 1449.6173 1450.1316 1457.6056 1464.4040 1467.5673 1470.1535 1470.3348 1471.3747 1472.3448 1472.9793 1473.7049 1474.8293 1475.8428 1479.6904 1488.8869 1492.8718 1513.4341 1562.6071 1576.1276 1604.7693 1621.8306 1627.7712 1644.9800 2934.3740 2956.0922 2963.8154 2970.9383 2973.4263 2975.3821 2976.6236 2980.6997 2984.9054 2994.0929 3000.9221 3022.1114 3027.5400 3044.5476 3046.9804 3053.3152 3062.2719 3067.4811 3074.8546 3076.7576 3078.7175 3084.0906 3085.9851 3086.5591 3094.7148 3098.8011 3101.9371 3104.6999 3111.1696 3121.1161 3123.1000 3364.1102 4.1640 5.0592 4.0943 3.5044 3.8431 3.3209 1.3837 3.1678 2.3688 3.5120 2.7761 2.6507 1.6702 1.5148 1.9118 1.2901 2.3093 2.9263 1.5521 1.9600 2.5103 3.2434 1.9638 1.1776 2.1866 2.2841 2.6903 2.4962 2.5783 3.2477 2.4005 2.8400 2.1487 4.7687 2.4995 3.3206 2.9213 3.5664 3.5204 3.3492 2.6784 3.2105 2.4745 3.5989 2.4905 3.4859 3.7125 3.3799 3.9660 1.2005 3.9772 3.0256 2.6097 3.0993 1.5363 1.6260 2.2665 2.4252 2.2377 2.0262 1.6868 1.6365 1.5696 1.2599 1.9266 3.5368 1.1519 2.1738 1.4361 1.2298 1.4057 1.4657 1.5325 1.6960 1.8511 1.5166 1.6104 1.4932 1.5736 5.0939 1.6329 1.6335 3.0540 2.1327 2.7252 2.3706 2.0401 2.4736 1.8948 1.5514 2.1228 1.7161 1.6210 1.3281 1.5876 1.5255 1.5681 1.4867 1.7569 1.6286 1.8277 1.8456 1.1918 1.8395 1.3682 1.2159 1.2009 1.2097 1.3690 1.5384 1.0449 1.0893 1.0677 1.0540 1.0966 1.0540 1.0866 1.0559 1.1484 1.0721 1.0793 1.1134 1.0769 1.0696 1.0656 1.8160 3.8018 3.7247 5.1300 5.2561 5.5306 5.0165 7.1421 1.0657 1.0409 1.0589 1.0357 1.0827 1.0371 1.0397 1.0423 1.0691 1.0362 1.0856 1.0985 1.0935 1.1027 1.0969 1.0973 1.0992 1.0983 1.0888 1.0996 1.0958 1.0961 1.0902 1.0904 1.1001 1.0982 1.0957 1.0949 1.0889 1.0895 1.0872 1.0752 0.0006 0.0014 0.0019 0.0026 0.0057 0.0059 0.0033 0.0088 0.0092 0.0174 0.0162 0.0198 0.0164 0.0171 0.0223 0.0180 0.0408 0.0569 0.0375 0.0529 0.0735 0.0976 0.0654 0.0424 0.0881 0.0943 0.1436 0.1406 0.1621 0.2086 0.1686 0.2092 0.1784 0.4242 0.2380 0.3282 0.3074 0.3934 0.4490 0.4633 0.3885 0.5149 0.4173 0.6142 0.4728 0.6998 0.7527 0.7388 0.9324 0.2829 1.0234 0.9416 0.9530 1.2604 0.6408 0.6932 0.9935 1.0802 1.0294 0.9622 0.8109 0.8010 0.7876 0.6447 0.9967 1.8386 0.6285 1.1953 0.8059 0.6916 0.8142 0.8667 0.9159 1.0457 1.1630 0.9569 1.0177 0.9473 1.0168 3.4630 1.1306 1.2168 2.3317 1.7153 2.2268 1.9982 1.7371 2.1143 1.6433 1.3503 1.8707 1.5711 1.5260 1.2656 1.5387 1.5211 1.5904 1.5152 1.8337 1.7166 1.9412 2.0044 1.3270 2.0510 1.5439 1.3806 1.3722 1.3866 1.5797 1.7830 1.2937 1.3496 1.3365 1.3317 1.3916 1.3422 1.3840 1.3468 1.4667 1.3704 1.3811 1.4269 1.3820 1.3798 1.3918 2.3845 5.1306 5.3585 7.5084 7.9751 8.5710 7.8313 11.3867 5.4064 5.3590 5.4805 5.3859 5.6400 5.4094 5.4276 5.4558 5.6121 5.4729 5.7599 5.9110 5.9052 6.0221 5.9999 6.0274 6.0729 6.0886 6.0653 6.1327 6.1196 6.1426 6.1173 6.1207 6.2073 6.2130 6.2119 6.2184 6.2096 6.2532 6.2480 7.1696 0.0031 1.9082 8.2388 5.3886 1.5384 2.0483 0.5618 1.4571 0.9409 1.1887 2.2935 1.4838 0.1742 1.0806 1.5687 1.5199 0.7136 1.3059 0.7612 2.8818 5.7610 1.8720 3.6232 0.5196 2.1434 2.8108 0.4153 0.4518 3.7146 4.7241 2.9737 0.4421 1.2828 1.7674 5.2203 5.5786 2.8914 0.8413 0.8500 0.4984 3.4107 3.9012 2.3676 7.3234 5.2914 4.4733 15.5140 7.9420 0.7143 69.0487 17.1705 16.4754 6.5841 8.4288 2.3792 9.0666 2.0415 0.7437 8.2773 8.1676 7.2508 1.6746 0.7334 26.5341 0.8995 6.7169 7.1349 50.1320 25.2911 105.5450 20.7936 4.9047 3.6039 5.9008 8.1124 0.5647 14.0453 0.0443 7.0543 312.8323 5.2258 11.7071 4.1740 15.3661 7.2799 13.9930 21.8930 166.7315 163.7051 11.2989 608.9691 31.5233 12.8947 3.4921 38.2513 10.5296 45.7620 0.2779 9.3117 3.1403 2.2922 10.5190 18.4333 12.9450 12.9760 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