Gaussian 09 GINC-KIMIK2035 CBGUSER 000138236 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:15,16,11,12,8,9,6,7,19,17,18,4,5,13,14,2,3,10,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,14.3,15.3,18.3/rA:50NCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s8;s9;s10;s10;s11;s12;s13;s14;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5085.inp" -scrdir="/scratch/" chk=000138236.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 000138236 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 2 3 10 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 11 32 33 12 34 35 13 14 15 36 37 16 38 39 17 40 18 41 42 43 44 45 46 47 19 48 19 49 50 1.443 1.4642 1.4023 1.5265 1.0963 1.0986 1.5264 1.096 1.0986 1.5327 1.0959 1.098 1.5328 1.0958 1.098 1.5308 1.0965 1.0966 1.5309 1.0965 1.0966 1.5302 1.0971 1.0972 1.5302 1.0971 1.0972 1.3951 1.3949 1.5209 1.0966 1.0966 1.5209 1.0965 1.0966 1.3948 1.0844 1.3949 1.0841 1.0945 1.0945 1.0944 1.0945 1.0945 1.0944 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 20 1 1 1 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 11 11 32 7 7 7 12 12 34 1 1 13 8 8 8 15 15 36 9 9 9 16 16 38 10 10 17 10 10 18 11 11 11 42 42 43 12 12 12 45 45 46 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 10 10 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 14 14 15 36 37 36 37 37 16 38 39 38 39 39 17 40 40 18 41 41 42 43 44 43 44 44 45 46 47 46 47 47 19 48 48 19 49 49 18 50 50 118.5933 121.4548 119.949 110.7695 112.5568 109.4278 111.8322 108.1187 103.8022 110.7598 112.5879 108.8843 112.3797 108.0991 103.754 112.6925 110.8958 109.0012 108.9539 109.0507 106.014 112.694 110.941 108.9712 108.9579 109.0633 105.9781 111.127 109.6353 109.5741 109.6963 109.4596 107.2665 111.1298 109.6269 109.5677 109.6992 109.462 107.2733 113.3715 109.394 109.1191 109.0938 108.9015 106.7469 113.3672 109.3927 109.119 109.0948 108.9085 106.7447 120.0098 119.9954 119.9948 113.5625 109.2978 109.324 108.9686 108.6437 106.8238 113.5581 109.3021 109.3241 108.967 108.6421 106.8274 120.0021 123.5239 116.4739 119.9963 123.8755 116.1277 110.8955 110.8559 110.3458 108.2921 108.1714 108.1832 110.8892 110.852 110.3493 108.2979 108.1657 108.19 119.9987 120.0599 119.9413 119.9988 120.0621 119.9391 120.0092 120.0024 119.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 10 10 10 2 2 2 10 10 10 2 2 3 3 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 14 14 1 1 13 13 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 40 40 10 10 41 41 13 13 48 48 14 14 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 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 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 20 21 4 20 21 5 22 23 5 22 23 13 14 13 14 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 17 40 18 41 18 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 19 48 19 48 19 49 19 49 18 50 18 50 17 50 17 50 98.0644 -135.905 -21.0429 -82.5533 43.4774 158.3394 96.8338 -136.3892 -21.9038 -82.5581 44.2189 158.7043 -0.0058 -179.9861 179.3683 -0.612 -178.0753 59.4797 -56.8654 55.4906 -66.9544 176.7005 -58.1815 179.3735 63.0284 -178.0742 59.4411 -56.8684 55.0337 -67.451 176.2395 -58.8624 178.6529 62.3434 177.3187 -61.2489 56.2242 -59.1517 62.2806 179.7538 56.1371 177.5694 -64.9574 177.3114 -61.2565 56.2163 -59.0971 62.335 179.8078 56.158 177.5902 -64.9371 -178.7373 59.2624 -57.1831 59.8661 -62.1342 -178.5797 -57.5756 -179.5759 63.9786 -178.7401 59.2624 -57.1798 59.8701 -62.1275 -178.5697 -57.5829 -179.5805 63.9773 177.0734 -61.0269 55.5727 -60.7591 61.1405 177.7401 55.3975 177.2971 -66.1033 177.0794 -61.0229 55.5835 -60.7571 61.1406 177.747 55.4014 177.299 -66.0945 -179.9642 0.1598 0.0161 -179.8599 179.9698 0.2061 -0.0106 -179.7742 -60.2613 60.0674 179.8977 177.6562 -62.015 57.8152 61.6185 -178.0528 -58.2225 -60.2599 60.0694 179.9079 177.6563 -62.0144 57.8241 61.6161 -178.0546 -58.2161 -0.0149 -179.9729 179.8696 -0.0884 0.0038 -179.9415 179.7853 -0.1601 0.0082 179.9971 179.9662 -0.0449 -0.0026 -179.9916 179.9428 -0.0462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 76737 LenC2= 12772 LenP2D= 38889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.33D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00333 0.00339 0.00358 0.00361 0.00365 0.00368 0.00416 0.00418 0.00489 0.00491 0.00940 0.01164 0.01447 0.02021 0.02147 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02168 0.03453 0.03455 0.03460 0.03470 0.03537 0.03538 0.03550 0.03607 0.04110 0.04278 0.04716 0.04799 0.04811 0.04812 0.04838 0.04853 0.04865 0.04882 0.05478 0.05495 0.05541 0.05541 0.05606 0.05619 0.08274 0.08315 0.08430 0.08433 0.08437 0.08444 0.08451 0.08464 0.09713 0.09803 0.12170 0.12190 0.12272 0.12275 0.12277 0.12287 0.12290 0.12296 0.12984 0.13096 0.15435 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16023 0.16049 0.16086 0.16127 0.20325 0.21895 0.21903 0.21905 0.21907 0.21908 0.21919 0.21957 0.21995 0.22000 0.22162 0.23138 0.23773 0.24948 0.26729 0.29026 0.29178 0.29347 0.29386 0.29409 0.29478 0.29756 0.30055 0.30280 0.31220 0.33612 0.33838 0.33906 0.33939 0.33992 0.33997 0.34007 0.34015 0.34019 0.34047 0.34060 0.34062 0.34067 0.34068 0.34073 0.34075 0.34125 0.34130 0.34154 0.34267 0.34294 0.34296 0.34297 0.34306 0.34309 0.35162 0.35167 0.35260 0.35279 0.35463 0.36309 0.36637 0.38556 0.41226 0.41982 0.43535 0.45838 0.46506 0.47516 0.49140 0.50981 RFO step: Lambda=-2.72352293D-07. 1 2 3 0.00216952 0.00000198 0.00000000 0.00000101 0.00000009 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 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 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 2.78539 2.78486 2.65304 2.92962 2.09303 2.09338 2.92993 2.09300 2.09347 2.91954 2.09240 2.09578 2.91948 2.09244 2.09576 2.92004 2.09889 2.09917 2.92008 2.09886 2.09918 2.92156 2.09740 2.09771 2.92158 2.09741 2.09768 2.70804 2.70815 2.91737 2.09632 2.09632 2.91737 2.09629 2.09634 2.66271 2.06704 2.66264 2.06705 2.09083 2.09073 2.08921 2.09082 2.09072 2.08921 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2.11252 2.10120 2.06938 2.11251 2.10126 2.06932 1.93797 1.93718 1.94617 1.87776 1.88105 1.88090 1.93789 1.93719 1.94619 1.87777 1.88107 1.88091 2.11620 2.07425 2.09270 2.11620 2.07426 2.09269 2.06391 2.10964 2.10963 1.63743 -2.48642 -0.47815 -1.50657 0.65277 2.66103 1.63386 -2.49022 -0.48199 -1.50532 0.65378 2.66201 0.09817 -3.04323 -3.04595 0.09584 3.11854 0.98365 -1.03822 0.95918 -1.17571 3.08561 -1.05723 3.09107 1.06920 3.11854 0.98372 -1.03810 0.95932 -1.17550 3.08586 -1.05692 3.09145 1.06962 3.11952 -1.03563 0.98844 -1.03423 1.09380 3.11788 1.00083 3.12886 -1.13025 3.11940 -1.03581 0.98838 -1.03455 1.09342 3.11762 1.00057 3.12854 -1.13045 3.12713 0.99715 -1.02528 0.99717 -1.13281 3.12795 -1.02184 3.13137 1.10894 3.12663 0.99670 -1.02572 0.99672 -1.13321 3.12756 -1.02234 3.13091 1.10850 3.14099 -1.01135 1.00827 -1.01110 1.11975 3.13936 1.00926 3.14011 -1.12346 3.14121 -1.01112 1.00856 -1.01097 1.11990 3.13957 1.00944 3.14031 -1.12320 -3.13716 0.01877 0.00425 -3.12301 -3.13717 0.01886 0.00461 -3.12254 -1.04329 1.04457 -3.14132 3.11284 -1.08248 1.01481 1.08556 -3.10976 -1.01246 -1.04288 1.04496 -3.14089 3.11329 -1.08205 1.01528 1.08597 -3.10938 -1.01204 -0.00896 -3.14102 3.11855 -0.01351 -0.00906 -3.14103 3.11835 -0.01361 0.00456 -3.13711 3.13652 -0.00515 0.00439 -3.13713 3.13625 -0.00526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.008817 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.917310e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 2 3 10 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 11 32 33 12 34 35 13 14 15 36 37 16 38 39 17 40 18 41 42 43 44 45 46 47 19 48 19 49 50 1.474 1.4737 1.4039 1.5503 1.1076 1.1078 1.5505 1.1076 1.1078 1.545 1.1072 1.109 1.5449 1.1073 1.109 1.5452 1.1107 1.1108 1.5452 1.1107 1.1108 1.546 1.1099 1.1101 1.546 1.1099 1.11 1.433 1.4331 1.5438 1.1093 1.1093 1.5438 1.1093 1.1093 1.409 1.0938 1.409 1.0938 1.1064 1.1064 1.1056 1.1064 1.1064 1.1056 1.414 1.0967 1.414 1.0967 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 3 1 1 1 4 4 20 1 1 1 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 11 11 32 7 7 7 12 12 34 1 1 13 8 8 8 15 15 36 9 9 9 16 16 38 10 10 17 10 10 18 11 11 11 42 42 43 12 12 12 45 45 46 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 10 10 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 14 14 15 36 37 36 37 37 16 38 39 38 39 39 17 40 40 18 41 41 42 43 44 43 44 44 45 46 47 46 47 47 19 48 48 19 49 49 18 50 50 116.9097 121.5325 121.5577 114.2017 109.7683 107.9651 109.771 108.8261 105.9631 114.2096 109.7778 107.9824 109.7549 108.8244 105.9446 112.4168 109.3352 108.9338 109.8904 109.7158 106.3613 112.4201 109.3182 108.9409 109.8936 109.717 106.3633 113.1953 109.3552 109.5152 109.1619 109.1968 106.175 113.1912 109.3563 109.5177 109.1613 109.1958 106.1774 113.2772 109.3355 109.338 109.2164 109.232 106.197 113.2787 109.3319 109.3374 109.2144 109.2347 106.1992 121.4167 121.4255 117.1577 113.0065 109.1269 109.1679 109.5076 109.5694 106.236 113.0042 109.125 109.1697 109.5109 109.5668 106.238 121.0427 120.3897 118.5628 121.0441 120.3897 118.5614 111.0448 110.991 111.5042 107.5871 107.7727 107.7679 111.042 110.9918 111.5045 107.5877 107.7731 107.7686 121.2518 118.8446 119.9012 121.2495 118.8469 119.9013 118.2511 120.8739 120.8751 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 3 3 3 10 10 10 2 2 2 10 10 10 2 2 3 3 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 14 14 1 1 13 13 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 40 40 10 10 41 41 13 13 48 48 14 14 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 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 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 20 21 4 20 21 5 22 23 5 22 23 13 14 13 14 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 17 40 18 41 18 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 19 48 19 48 19 49 19 49 18 50 18 50 17 50 17 93.9243 -142.3227 -27.251 -86.2202 37.5328 152.6045 93.602 -142.6531 -27.5888 -86.2535 37.4914 152.5557 5.5005 -174.5227 -174.6507 5.3261 178.6013 56.2725 -59.5747 54.8497 -67.4791 176.6737 -60.7012 176.97 61.1228 178.6217 56.2987 -59.5456 54.8645 -67.4586 176.6972 -60.6546 177.0224 61.1782 178.7036 -59.3573 56.6034 -59.2822 62.657 178.6177 57.3253 179.2645 -64.7748 178.7072 -59.3564 56.6091 -59.2958 62.6406 178.6062 57.3167 179.2532 -64.7813 179.2054 57.1545 -58.7219 57.158 -64.8928 179.2307 -58.5168 179.4323 63.5559 179.1805 57.1339 -58.7428 57.135 -64.9116 179.2117 -58.5418 179.4116 63.5349 179.9922 -57.9183 57.7941 -57.8905 64.199 179.9114 57.8604 179.9499 -64.3377 180.0165 -57.8927 57.822 -57.8714 64.2194 179.9341 57.8824 179.9732 -64.312 -179.768 1.0372 0.2542 -178.9406 -179.7164 1.0872 0.2614 -178.935 -59.7859 59.8435 -179.9925 178.3383 -62.0323 58.1317 62.1871 -178.1836 -58.0195 -59.7573 59.8716 -179.9628 178.3685 -62.0026 58.1631 62.2145 -178.1566 -57.991 -0.5233 -179.9756 178.6859 -0.7664 -0.5256 -179.9756 178.6852 -0.7648 0.2618 -179.7345 179.7084 -0.2879 0.2589 -179.7448 179.7032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:15,16,11,12,8,9,6,7,19,17,18,4,5,13,14,2,3,10,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,14.3,15.3,18.3/rA:50NCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s8;s9;s10;s10;s11;s12;s13;s14;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442961 0.000000 1.464220 2.499683 0.000000 2.444245 1.526455 3.378472 0.000000 2.461341 3.367534 1.526395 4.594634 0.000000 3.814076 2.546437 4.693666 1.532686 5.754068 0.000000 3.833668 4.689354 2.546508 5.763937 1.532805 6.874118 0.000000 4.969557 3.896965 5.765191 2.526629 6.993912 1.530809 8.018684 0.000000 4.986732 5.755315 3.897069 6.996467 2.526804 8.008684 1.530852 9.261776 0.000000 1.402299 2.482009 2.482033 3.225245 3.222271 4.616539 4.611274 5.648255 5.642642 0.000000 6.320270 5.102682 7.103387 3.907632 8.226227 2.557962 9.220543 1.530160 10.383407 7.038384 0.000000 6.338862 7.097440 5.102721 8.234857 3.907757 9.217415 2.557931 10.392156 1.530156 7.031755 11.486081 0.000000 2.422708 2.853102 3.761479 3.347759 4.454491 4.491775 5.915563 5.458773 6.850499 1.395062 6.750044 8.293647 0.000000 2.422413 3.753178 2.831324 4.455535 3.327639 5.918553 4.462477 6.857686 5.434255 1.394924 8.301195 6.720768 2.416136 0.000000 7.518383 6.416845 8.240614 5.077915 9.468220 3.920228 10.393987 2.552476 11.634273 8.168835 1.520899 12.675347 7.871801 9.354067 0.000000 7.535392 8.231212 6.416880 9.471636 5.078033 10.383554 3.920190 11.635144 2.552413 8.162340 12.665870 1.520904 9.344391 7.846345 13.914214 0.000000 3.697679 4.247879 4.898030 4.632697 5.476199 5.723277 6.882556 6.543631 7.726938 2.416122 7.807602 9.156440 1.394806 2.789862 8.830097 10.146196 0.000000 3.697506 4.898012 4.226001 5.486856 4.606592 6.899873 5.682538 7.749027 6.504594 2.416017 9.181709 7.760638 2.789720 1.394904 10.173587 8.786141 2.415972 0.000000 4.192006 5.095906 5.083808 5.559599 5.538721 6.816870 6.783657 7.611900 7.576006 2.789707 8.962466 8.919759 2.415771 2.416017 9.936565 9.893694 1.394704 1.394890 0.000000 2.120773 1.096307 3.335114 2.185553 3.890233 2.789716 5.317206 4.229737 6.182252 2.726482 5.265259 7.606494 2.655564 4.072388 6.660898 8.605493 3.977364 5.035025 4.996778 0.000000 2.084173 1.098650 2.556519 2.140133 3.179607 2.753467 4.311405 4.153926 5.304720 3.355683 5.192128 6.568258 3.887621 4.487439 6.551839 7.670337 5.276425 5.732749 6.059257 1.727315 0.000000 2.139596 3.334711 1.095975 3.903261 2.192013 5.325074 2.794755 6.197268 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6.376538 2.827165 7.703082 3.133589 4.263201 8.938079 2.956086 4.400446 5.290942 10.253433 4.119827 5.242159 5.150173 2.568067 3.090568 4.216018 3.779346 0.000000 2.793151 2.179249 3.212243 1.109039 4.558730 2.184698 5.461302 2.809889 6.842925 3.771798 4.259023 7.914220 4.192996 4.890042 5.278631 9.285721 5.487956 6.029874 6.305481 3.096819 2.505905 3.658133 2.657698 1.774202 0.000000 2.774104 3.845287 2.183073 5.180110 1.107270 6.373745 2.185638 7.702003 2.827240 3.134369 8.935423 4.263140 4.400089 2.959772 10.252048 5.290764 5.242747 4.123571 5.152468 4.209153 3.774960 2.567586 3.090593 5.547053 5.244641 0.000000 2.793145 3.207816 2.179477 4.556089 1.109031 5.456463 2.184680 6.839439 2.809747 3.772181 7.909135 4.259057 4.888951 4.195814 9.281595 5.278634 6.029639 5.490766 6.306922 3.650387 2.651995 3.096842 2.506524 5.242590 4.597422 1.774237 0.000000 4.179180 2.809341 5.252713 2.181264 6.164770 1.110683 7.430867 2.178988 8.497774 4.784267 2.802797 9.810072 4.376489 6.212994 4.243807 10.944403 5.542551 7.071866 6.809493 2.560051 3.165664 6.009566 5.013992 2.534355 3.099563 6.602570 5.751063 0.000000 4.180792 2.790063 4.795327 2.183447 5.634083 1.110835 6.646354 2.179554 7.706640 5.216398 2.814057 8.869494 5.284734 6.561611 4.251385 10.022860 6.618419 7.668322 7.715804 3.069453 2.572876 5.626799 4.224416 3.101079 2.549396 6.332289 5.146258 1.776223 0.000000 4.179182 5.251706 2.809481 6.168473 2.181239 7.433140 1.110666 8.503147 2.178986 4.785105 9.813864 2.802656 6.213557 4.378692 10.950335 4.243588 7.073099 5.545211 6.811647 6.005613 5.010414 2.560092 3.165237 6.607573 5.757877 2.534284 3.099538 7.987493 7.288575 0.000000 4.180654 4.793840 2.790286 5.636578 2.183457 6.647543 1.110839 7.710449 2.179563 5.216883 8.871769 2.814296 6.561500 5.286626 10.026840 4.251668 7.668802 6.620550 7.717269 5.622711 4.220488 3.069716 2.572696 6.335681 5.151599 3.101130 2.549466 7.287723 6.271501 1.776241 0.000000 5.244441 4.253969 6.145426 2.802971 7.442245 2.180657 8.513733 1.109898 9.830122 5.715621 2.179818 10.979317 5.312406 6.986616 2.803245 12.298357 6.289392 7.741303 7.457217 4.461031 4.781581 6.555334 5.747294 2.595694 3.118993 7.962730 7.323403 2.539895 3.095761 8.828131 8.235335 0.000000 5.256942 4.248526 5.772086 2.815349 7.018873 2.180810 7.849261 1.110061 9.163756 6.093651 2.180141 10.157332 6.092047 7.311732 2.803318 11.494119 7.265110 8.302987 8.304710 4.775299 4.416448 6.221707 5.086004 3.164137 2.589422 7.749967 6.865548 3.095459 2.531511 8.214321 7.362008 1.775232 0.000000 5.244226 6.141369 4.253894 7.441479 2.802676 8.510081 2.180630 9.829000 1.109901 5.716320 10.975728 2.179807 6.986077 5.316282 12.296709 2.803036 7.742004 6.294087 7.460237 6.546887 5.741449 4.460771 4.781365 7.963081 7.326309 2.595519 3.118501 8.821441 8.230528 2.539971 3.095740 10.238275 9.742791 0.000000 5.256975 5.767856 4.248747 7.017157 2.815421 7.844530 2.180809 9.161102 1.110045 6.094443 10.152126 2.180177 7.311071 6.095800 11.490491 2.803499 8.303464 7.269409 8.307401 6.213411 5.080056 4.775341 4.416580 7.749189 6.867203 3.164502 2.589429 8.206814 7.356147 3.095433 2.531359 9.741136 9.042624 1.775247 0.000000 6.616376 5.269690 7.558637 4.244840 8.549671 2.807866 9.678719 2.178229 10.775235 7.219542 1.109322 11.982556 6.704019 8.624635 2.181213 13.135730 7.713058 9.416703 9.033020 5.130281 5.471885 8.240186 7.111886 4.442112 4.786180 9.092340 8.110126 2.570962 3.138538 10.232578 9.355904 2.532880 3.093597 11.212636 10.430687 0.000000 6.626237 5.264951 7.258502 4.253124 8.183643 2.807540 9.099761 2.178763 10.170795 7.522331 1.109326 11.234196 7.337056 8.890149 2.182014 12.385780 8.527244 9.883725 9.744394 5.405040 5.155359 7.977749 6.589281 4.796793 4.459771 8.906369 7.698764 3.119934 2.582783 9.708237 8.597325 3.093688 2.534756 10.761845 9.781136 1.774638 0.000000 6.616044 7.556358 5.269558 8.552179 4.244534 9.679280 2.807683 10.779395 2.178206 7.220027 11.984628 1.109308 8.624551 6.706415 13.140468 2.181248 9.417540 7.716229 9.035344 8.234177 7.107140 5.129949 5.471386 9.096234 8.116287 4.441740 4.785957 10.230233 9.354919 2.570572 3.138551 11.218241 10.437725 2.532967 3.093588 12.427590 11.727996 0.000000 6.626549 7.256630 5.265569 8.186008 4.253424 9.100176 2.807844 10.174439 2.178806 7.523315 11.235709 1.109334 8.890330 7.339942 12.389622 2.181989 9.884729 8.530656 9.746867 7.972367 6.585069 5.405547 5.155726 8.909885 7.704554 4.797037 4.460145 9.705921 8.596292 3.120060 2.583318 10.766745 9.787584 3.093708 2.534657 11.727553 10.835630 1.774657 0.000000 2.730149 2.584629 4.196527 2.928430 5.090219 3.757319 6.557565 4.780566 7.623163 2.199081 5.913737 9.048605 1.093828 3.448795 7.092857 10.175106 2.157703 3.907923 3.436816 2.089777 3.631343 4.612245 4.686107 2.401415 3.835822 4.987240 5.112891 3.396629 4.519397 6.807404 6.891975 4.490275 5.396970 7.560163 7.651029 5.680990 6.421348 9.220060 9.295292 0.000000 2.730394 4.196832 2.585283 5.091691 2.932697 6.558605 3.761137 7.625024 4.785739 2.199143 9.050053 5.918023 3.448791 1.093834 10.177207 7.097640 3.907884 2.157660 3.436805 4.611251 4.685898 2.087962 3.631141 4.988869 5.115518 2.407191 3.840246 6.807498 6.892899 3.399523 4.522133 7.562358 7.653491 4.496156 5.402569 9.221173 9.296247 5.684341 6.425303 4.373993 0.000000 7.828909 6.717296 8.381367 5.319286 9.581057 4.284620 10.370993 2.844513 11.636282 8.591203 2.198692 12.573778 8.384709 9.840529 1.106421 13.874968 9.436766 10.737404 10.575418 7.053556 6.824600 8.829874 7.655261 5.520556 5.207754 10.327935 9.337478 4.810032 4.473172 10.768231 9.798987 3.166203 2.618443 12.265785 11.430836 3.108307 2.549537 12.899820 12.108871 7.559908 10.241826 0.000000 7.820062 6.720299 8.643826 5.312319 9.896759 4.284078 10.885051 2.844111 12.170550 8.325400 2.197968 13.250033 7.832910 9.599673 1.106365 14.551535 8.703138 10.306363 9.919558 6.842968 7.067262 9.069082 8.111876 5.213451 5.491612 10.489006 9.680556 4.470214 4.816439 11.245800 10.474373 2.618019 3.166183 12.664730 11.993707 2.546759 3.108330 13.542365 12.917313 6.937571 10.173163 1.785483 0.000000 8.617619 7.350589 9.352840 6.095999 10.445955 4.779567 11.377872 3.539775 12.546257 9.305785 2.203837 13.590994 8.894818 10.649202 1.105563 14.805868 9.884572 11.474237 11.146951 7.433628 7.457963 9.923178 8.715196 6.277230 6.270534 11.120776 10.065765 4.929417 4.940340 11.875657 10.874767 3.819559 3.819651 13.117758 12.228001 2.528991 2.529241 14.005687 13.176448 7.937617 11.160617 1.786950 1.786851 0.000000 7.828738 8.377260 6.717417 9.580047 5.319075 10.366788 4.284549 11.634709 2.844211 8.591626 12.569228 2.198652 9.839520 8.387969 13.872480 1.106413 10.737485 9.440754 10.577799 8.821234 7.649552 7.053413 6.824831 10.327902 9.340343 5.520225 5.207636 10.760659 9.793561 4.809752 4.473452 12.265310 11.432545 3.165521 2.618333 12.892822 12.102930 3.108301 2.549638 10.239055 7.564873 13.736166 14.440130 14.571911 0.000000 7.819965 8.640057 6.720351 9.896553 5.312234 10.881770 4.284114 12.170202 2.844310 8.326030 13.246836 2.197978 9.599105 7.836377 14.550656 1.106361 10.306976 8.707572 9.922479 9.060657 8.106359 6.842609 7.067264 10.489937 9.684348 5.213271 5.491677 11.239059 10.469817 4.469908 4.816702 12.665603 11.996642 2.618035 3.166794 13.536674 12.912653 2.546621 3.108314 10.170956 6.942632 14.441821 15.004860 15.330059 1.785482 0.000000 8.617573 9.349728 7.350793 10.446955 6.095942 11.376175 4.779618 12.547923 3.539770 9.306494 13.589947 2.203845 10.648882 8.897995 14.807427 1.105564 11.475002 9.888621 11.149745 9.915755 8.709979 7.433614 7.457996 11.123047 10.070676 6.277113 6.270534 11.870632 10.871572 4.929292 4.940603 13.120804 12.232979 3.819522 3.819671 14.002163 13.173772 2.529241 2.529033 11.158816 7.942110 14.576061 15.332590 15.572080 1.786950 1.786856 0.000000 4.635124 4.953784 5.950022 5.268874 6.698643 6.097435 8.110153 6.886358 9.068434 3.457804 7.958346 10.475125 2.163172 3.911245 8.953293 11.520204 1.096739 3.426526 2.179078 4.440193 5.985254 6.047292 6.676989 4.495415 6.055909 6.247898 6.918243 5.635922 6.941272 8.142102 8.661611 6.328490 7.522498 8.748873 9.248841 7.598472 8.618029 10.486897 10.908006 2.461169 5.004608 9.488043 8.566407 9.776082 11.705517 11.312433 12.504846 0.000000 4.635268 5.950037 4.954379 6.698764 5.272516 8.109856 6.101316 9.068433 6.892017 3.457859 10.474897 7.963495 3.911286 2.163160 11.520405 8.959220 3.426515 1.096734 2.179114 6.046500 6.676915 4.439453 5.985045 6.247915 6.919221 4.500308 6.059782 8.141074 8.661475 5.639321 6.944143 8.748956 9.249239 6.335190 7.528504 10.486455 10.907507 7.602982 8.622647 5.004643 2.461147 11.706352 11.312618 12.504770 9.493948 8.572899 9.781899 4.341565 0.000000 5.380369 6.278182 6.278523 6.812447 6.814384 7.973197 7.975512 8.813050 8.816219 3.976439 10.066425 10.069494 3.453151 3.453140 11.044381 11.047718 2.187817 2.187869 1.094746 6.022916 7.221874 6.023063 7.221777 6.101080 7.335640 6.103673 7.337333 7.722828 8.727307 7.725289 8.729016 8.287218 9.242019 8.290879 9.245238 9.856214 10.671532 9.859083 10.674440 4.337607 4.337612 11.429755 10.667668 11.954598 11.432770 10.671334 11.958069 2.522528 2.522590 0.000000 0.3225761 0.1363646 0.0988010 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= 236 236 236 236 236 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 15576 NPrTT= 76737 LenC2= 12626 LenP2D= 38371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.93D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 235 235 235 235 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.680223645142 -757.851796201641 -0.171572556499 -758.168128737652 -0.316332536011 -758.163076344144 0.005052393507 -758.183171679974 -0.020095335829 -758.183544854469 -0.000373174495 -758.183559670677 -0.000014816208 -758.183567994104 -0.000008323427 -758.183567139642 0.000000854463 -758.183567429715 -0.000000290073 -758.183567428020 0.000000001695 -758.183567468821 -0.000000040802 -758.183567475011 -0.000000006189 -758.183567475031 -0.000000000021 -758.183567475049 -0.000000000017 -758.183567475 15 7.550935162403e+02 -4.517492290529e+03 1.624778013178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59880555e-02 9.14835676e-01 -3.80023996e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011060789 -0.009604878 -0.007060648 -0.003534168 0.008320956 -0.002282799 -0.005179576 0.005762836 0.007664250 -0.009447966 0.004943160 0.005047469 0.008357103 0.003868613 -0.004963654 -0.000360455 -0.003337880 -0.006949973 0.000145250 -0.003168541 0.006829985 -0.002161147 0.003166246 0.003865970 0.002140109 0.003010172 -0.003851298 -0.001143443 0.040271689 0.000488083 0.002179919 -0.000339934 0.001431847 -0.002184939 -0.000377616 -0.001453716 -0.017427040 -0.015271783 0.012510359 0.018106483 -0.016136304 -0.012557389 -0.002810310 0.000457449 -0.000558650 0.002803834 0.000469577 0.000613826 -0.003099622 -0.001220084 0.002851668 0.002685359 -0.001274795 -0.002569569 0.000379982 -0.020822693 -0.000071703 -0.002394471 -0.006925894 0.005206262 0.004147506 0.005711680 -0.000556776 0.002197668 -0.007354386 -0.004354473 -0.004277452 0.005819150 0.000600038 -0.000417855 -0.007383460 -0.000808235 0.002976216 0.002862057 -0.005653546 0.000540126 -0.007376128 0.000877757 -0.002982741 0.003027782 0.005558452 -0.002132067 -0.002648177 0.007848054 0.002538227 0.007770527 0.002986939 0.002221280 -0.002756999 -0.007730520 -0.002513101 0.007730172 -0.003179393 -0.002431943 -0.007272731 -0.002637304 0.002188310 0.002613361 -0.007493022 0.002421507 -0.007205210 0.002788924 -0.002274406 0.002753250 0.007424963 -0.001130872 -0.002843683 0.007699356 0.004011330 0.006492199 0.003506798 0.001233197 -0.002994236 -0.007657142 -0.004003924 0.006461404 -0.003675324 -0.002276270 0.007253806 0.001388396 0.001886483 0.007564777 -0.001266443 0.000866501 0.003143478 -0.006921231 -0.003922099 -0.005920472 -0.002965096 -0.006500744 0.003851414 0.001480165 -0.000948104 0.003247166 0.006855693 0.003904917 -0.005832528 0.003102159 0.006497709 0.003822415 -0.001476464 -0.004972192 -0.002831691 0.003504038 0.004978441 -0.002654824 -0.003457579 0.000058661 -0.006840413 0.000020499 0.040271689 0.006521901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.195982980693 -758.196365205226 -0.000382224533 -758.196361704590 0.000003500636 -758.196630679287 -0.000268974696 -758.196630790858 -0.000000111571 -758.196631082333 -0.000000291475 -758.196631174561 -0.000000092228 -758.196631203930 -0.000000029369 -758.196631204492 -0.000000000561 -758.196631204540 -0.000000000048 -758.196631204599 -0.000000000059 -758.196631205 11 7.539155603062e+02 -4.469076329241e+03 1.601232967338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 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 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 -14.006779 -9.933778 -9.926318 -9.926307 -9.891494 -9.891487 -9.889960 -9.889945 -9.889771 -9.889766 -9.888801 -9.888796 -9.887701 -9.887695 -9.884524 -9.884501 -9.879600 -9.879527 -9.879523 -0.856379 -0.751212 -0.729515 -0.723490 -0.697076 -0.687191 -0.659298 -0.658033 -0.642097 -0.614664 -0.582184 -0.568576 -0.532233 -0.529140 -0.524590 -0.513557 -0.513338 -0.498936 -0.467538 -0.431228 -0.425803 -0.420947 -0.415859 -0.399838 -0.393429 -0.388104 -0.376463 -0.373719 -0.373617 -0.359829 -0.356536 -0.356473 -0.346936 -0.346260 -0.339506 -0.336094 -0.315773 -0.312140 -0.307459 -0.306993 -0.303314 -0.298678 -0.285867 -0.284618 -0.283669 -0.282994 -0.282875 -0.275476 -0.274932 -0.274651 -0.272942 -0.236542 -0.208369 -0.150256 -0.020804 -0.004148 0.068396 0.079218 0.082841 0.085931 0.089240 0.098308 0.103290 0.109090 0.113640 0.119778 0.121983 0.126363 0.128655 0.134781 0.138282 0.145956 0.147615 0.151271 0.152610 0.154772 0.156960 0.158465 0.164932 0.170445 0.173097 0.179090 0.179140 0.184784 0.184837 0.187650 0.188284 0.189982 0.195774 0.198647 0.202233 0.214947 0.216053 0.226416 0.231101 0.231994 0.237638 0.239207 0.240280 0.246292 0.247384 0.262255 0.264373 0.270665 0.274143 0.276495 0.277708 0.278582 0.287131 0.298058 0.304141 0.307590 0.312766 0.322230 0.324935 0.335780 0.335861 0.340758 0.344499 0.346192 0.354653 0.356704 0.363153 0.373505 0.374669 0.379886 0.391540 0.395830 0.405631 0.411306 0.416714 0.422994 0.423083 0.433626 0.437452 0.440691 0.453271 0.455391 0.461605 0.467496 0.474900 0.477848 0.486731 0.491472 0.504838 0.505005 0.515129 0.533754 0.535133 0.536587 0.560598 0.582269 0.590765 0.629520 0.641978 0.647937 0.651612 0.675534 0.677206 0.713358 0.730655 0.747496 0.824351 0.844067 0.845560 0.852996 0.901381 0.903832 0.905969 0.925601 0.946901 0.960389 0.964095 0.965031 0.989269 0.992160 0.998880 0.999021 1.000564 1.003681 1.017816 1.033594 1.051267 1.053385 1.074529 1.081557 1.084037 1.084137 1.089338 1.096524 1.111073 1.113940 1.129042 1.145851 1.150574 1.164257 1.176909 1.180132 1.180667 1.186012 1.196762 1.223357 1.223951 1.252713 1.272747 1.321774 1.332189 1.342520 1.368323 1.446948 1.491263 1.514694 1.572598 1.584615 22.318318 22.488985 22.497431 22.560979 22.573994 22.576682 22.583465 22.603526 22.616268 22.644871 22.652871 22.655730 22.672532 22.677662 22.686068 22.690109 22.708588 22.794979 31.578968 22.046792 15.957483 15.957675 15.958793 15.958290 15.958298 15.957336 15.957340 15.955961 15.955959 15.958972 15.958975 15.958258 15.958269 15.954007 15.955666 15.956202 15.957717 15.957720 1.791118 1.500281 1.328848 1.348380 1.368259 1.436369 1.547829 1.551942 1.470189 1.511577 1.442247 1.519684 1.410392 1.445027 1.354786 1.166061 1.210844 1.407011 1.062344 1.122083 0.880719 1.001140 1.269578 1.021644 0.989926 1.034948 1.034131 1.306527 1.126159 1.121963 1.223364 1.191772 1.168056 1.169175 1.186736 1.148381 1.043171 1.110126 1.226535 1.134932 1.142418 1.333361 1.333526 1.076046 1.098540 1.196876 1.213419 1.426370 1.023956 1.023759 1.405182 1.306480 1.129347 1.584535 1.354732 1.540184 1.084181 1.037757 1.000786 1.174239 0.966051 1.103219 1.314090 1.105900 1.097755 1.088722 1.513749 1.392380 1.285746 1.039315 1.133142 1.222420 1.152862 0.945660 0.925050 1.153337 1.259699 1.224818 1.247201 1.046290 1.325463 0.865273 0.938124 1.135942 1.266534 1.155996 1.124832 1.147804 1.147275 1.126394 1.489507 1.386940 1.318901 1.254734 1.361615 1.459131 1.510996 1.599426 1.390678 1.440720 1.239268 1.487767 1.597966 1.465485 1.350173 1.291485 1.249582 1.215682 1.164868 1.409406 1.338726 1.096477 1.188678 1.868826 1.414407 1.862235 1.626010 1.658939 1.542814 1.521888 1.483105 1.461774 1.698193 1.517055 1.482770 1.569619 1.706757 1.979577 1.969605 1.994336 1.893208 1.698269 1.973734 1.802065 2.187323 2.186435 2.167031 1.672221 2.280071 1.783189 2.186139 1.731883 2.562827 2.482984 2.392042 1.990650 2.014201 1.692403 2.248120 2.361820 1.483677 1.802724 1.852786 1.943117 3.481476 2.045641 2.092588 1.965927 1.725111 2.205748 2.108672 2.580740 2.332253 2.868006 3.057623 2.597225 3.092284 2.665134 3.044802 2.951072 2.996824 3.069912 3.060950 2.951170 2.749454 3.039962 2.895471 3.072375 2.420652 3.040505 2.881984 2.886722 2.988002 2.982015 2.792098 2.600061 2.589204 2.571701 2.699529 2.689674 2.625451 2.777794 2.577558 2.576580 2.597241 2.549306 2.559017 2.638727 2.537853 2.573131 2.607784 2.574974 2.630478 2.781821 2.741631 2.737257 2.864281 2.720404 2.734925 2.798512 2.867523 2.920366 2.926453 4.058735 57.410471 57.415919 57.416463 57.407225 57.409368 57.410729 57.409856 57.404166 57.406145 57.391884 57.388902 57.390553 57.378168 57.374431 57.373988 57.382000 57.394964 57.381320 80.070297 7.539155603062D+02 PT2688.600S 2017-07-12T17:16:24.000+02:00 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119271 -0.508612 -0.502022 -0.385102 -0.384262 -0.377217 -0.377669 -0.360078 -0.360000 0.476893 -0.369907 -0.369913 -0.382317 -0.378787 -0.699995 -0.699883 -0.267223 -0.270098 -0.267740 0.230988 0.223422 0.232126 0.222892 0.244029 0.202716 0.245546 0.203279 0.199114 0.191335 0.199321 0.191737 0.198350 0.191988 0.198574 0.192032 0.200963 0.198174 0.201049 0.198286 0.240311 0.240523 0.211414 0.212642 0.217676 0.211432 0.212673 0.217757 0.223719 0.223663 0.225473 0.00000 -9.89149 -9.88996 -9.88995 -9.88977 -9.88977 -9.88880 -9.88880 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15907 0.83119 0.80467 0.72515 1.01697 0.93773 1.14352 0.18748 0.01617 0.31119 1.17432 0.81419 0.73034 0.66449 0.84371 0.89948 0.88932 0.08569 0.20232 0.16120 1.17432 0.81419 0.73033 0.66446 0.84443 0.89894 0.88918 0.08701 0.20180 0.16083 1.17430 0.81418 0.72462 0.61752 0.86205 0.91147 0.88276 0.05794 0.19814 0.13743 1.17430 0.81418 0.72463 0.61750 0.86243 0.91114 0.88266 0.05900 0.19714 0.13722 1.17430 0.81424 0.72307 0.61886 0.86938 0.90118 0.88282 0.06350 0.15714 0.14496 1.17430 0.81424 0.72307 0.61888 0.86968 0.90097 0.88274 0.06428 0.15645 0.14479 1.17432 0.81424 0.72497 0.61332 0.86577 0.90412 0.87974 0.06684 0.17231 0.14341 1.17432 0.81424 0.72497 0.61332 0.86608 0.90390 0.87964 0.06773 0.17162 0.14323 1.17442 0.81413 0.76785 0.30687 0.91479 0.83295 0.81935 -0.10402 -0.08618 0.12858 1.17431 0.81428 0.72463 0.60641 0.86331 0.90322 0.88248 0.06948 0.17258 0.14498 1.17431 0.81428 0.72463 0.60641 0.86363 0.90299 0.88239 0.07028 0.17198 0.14479 1.17431 0.81413 0.74595 0.52437 0.88940 0.91750 0.82938 0.17320 0.04188 0.26012 1.17431 0.81413 0.74595 0.52437 0.88919 0.91766 0.82939 0.17273 0.04242 0.26028 1.17426 0.81436 0.72494 0.68446 0.88571 0.91530 0.89824 0.17243 0.22986 0.19613 1.17426 0.81436 0.72494 0.68446 0.88593 0.91518 0.89815 0.17284 0.22963 0.19594 1.17443 0.81411 0.75444 0.53159 0.89551 0.91864 0.78619 0.12010 0.02552 0.21907 1.17443 0.81411 0.75445 0.53153 0.89559 0.91857 0.78617 0.12096 0.02476 0.21888 1.17437 0.81422 0.74897 0.52376 0.87868 0.92832 0.81231 0.03564 0.15282 0.20721 0.51524 0.26271 0.51640 0.26631 0.51526 0.26272 0.51638 0.26629 0.51369 0.25648 0.51332 0.28996 0.51367 0.25658 0.51334 0.29004 0.51328 0.29782 0.51346 0.30044 0.51329 0.29782 0.51345 0.30045 0.51333 0.29355 0.51352 0.29554 0.51333 0.29356 0.51352 0.29553 0.51410 0.28987 0.51421 0.29095 0.51411 0.28986 0.51420 0.29095 0.51902 0.25563 0.51901 0.25574 0.51093 0.27900 0.51087 0.27798 0.51133 0.27285 0.51094 0.27900 0.51087 0.27798 0.51133 0.27285 0.51735 0.26773 0.51735 0.26773 0.51642 0.26084 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.133134 -0.465051 -0.465496 -0.380435 -0.380199 -0.349446 -0.349401 -0.359040 -0.359042 0.431274 -0.355691 -0.355693 -0.370241 -0.370424 -0.695700 -0.695693 -0.239600 -0.239440 -0.276295 0.222048 0.217289 0.222025 0.217330 0.229835 0.196720 0.229754 0.196625 0.188901 0.186105 0.188892 0.186094 0.193121 0.190939 0.193111 0.190949 0.196030 0.194847 0.196031 0.194847 0.225356 0.225254 0.210067 0.211144 0.215818 0.210063 0.211148 0.215818 0.214919 0.214922 0.222743 0.00000 -2.39829540e-03 1.01984096e+00 -5.56156988e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0061 2.5922 -0.0014 2.5922 -115.2291 -121.6995 -123.1475 0.0113 -4.9483 -0.0238 4.7963 -1.6741 -3.1222 0.0113 -4.9483 -0.0238 0.4826 -46.3569 -0.1642 0.0709 -26.9373 -0.1013 0.0581 -3.6463 0.0478 10.3623 -10620.4069 -4147.0218 -405.0963 -11.3854 -92.4531 -11.3818 -0.2067 -6.2449 0.5848 -2454.2117 -1832.8280 -822.6227 0.0686 -45.9628 -3.5675 0 -758.1966312 4.759E-9 3.14E-5 3.5659241,-1.2446775,-2.3212466,0.0083712,-3.678954,-0.017725 C01 [X(C18H31N1)] -0.0023983 1.019841 -0.0005562 @ -0.000075134 0.000112484 0.000078237 0.000085796 -0.000049036 -0.000122107 0.000050519 0.000050151 0.000042005 0.000018263 0.000029383 0.000027203 -0.000071190 -0.000025360 -0.000049740 0.000025546 -0.000009556 0.000045720 -0.000013319 -0.000000957 -0.000049053 -0.000031973 0.000030857 -0.000059999 0.000032213 0.000027881 0.000059972 0.000024611 -0.000105079 -0.000045167 0.000024973 -0.000022855 0.000040261 -0.000031131 -0.000021868 -0.000043757 -0.000012427 -0.000038690 0.000020204 -0.000000545 0.000010155 0.000009432 -0.000028925 0.000013978 -0.000019146 0.000034320 0.000015475 0.000020963 0.000002550 0.000041118 -0.000003187 -0.000025558 0.000010291 0.000024277 0.000014463 -0.000025692 -0.000013940 -0.000033656 -0.000036893 0.000010166 -0.000001784 0.000041548 0.000067875 0.000010106 -0.000042554 0.000000891 -0.000008678 0.000029144 -0.000039534 -0.000032963 -0.000051296 0.000000979 0.000012583 -0.000002166 -0.000019970 0.000036654 -0.000047027 -0.000002076 -0.000015880 0.000003826 0.000017413 -0.000006592 0.000003060 0.000005967 0.000002414 0.000023523 0.000010744 0.000006002 0.000001955 -0.000006272 0.000000453 0.000022315 -0.000010505 -0.000003481 -0.000031486 0.000001541 0.000009457 -0.000002364 -0.000011841 0.000001390 -0.000033390 -0.000000967 -0.000008301 -0.000001217 0.000013425 0.000004003 -0.000011794 0.000001477 0.000006851 0.000028405 0.000012900 -0.000003824 -0.000011157 -0.000000446 -0.000004608 0.000028573 -0.000013617 -0.000012243 0.000034033 -0.000001069 0.000018109 0.000032402 -0.000001049 0.000021611 0.000004694 -0.000014063 -0.000009065 -0.000021296 -0.000008512 -0.000022253 0.000009726 0.000011940 -0.000024189 0.000004900 0.000014478 0.000007853 -0.000021242 0.000009001 0.000022278 0.000008297 -0.000011175 -0.000019314 0.000002087 0.000008144 0.000020547 0.000002214 -0.000009820 0.000003467 -0.000009502 0.000001797 230.19929999999988 AuxInfo=1/0/N:15,16,11,12,8,9,6,7,19,17,18,4,5,13,14,2,3,10,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,14.3,15.3,18.3/rA:50NCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s8;s9;s10;s10;s11;s12;s13;s14;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000138236 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:15,16,11,12,8,9,6,7,19,17,18,4,5,13,14,2,3,10,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,14.3,15.3,18.3/rA:50NCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s8;s9;s10;s10;s11;s12;s13;s14;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5747.inp" -scrdir="/scratch/" chk=000138236-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 000138236 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000031 0.014057 0.005186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.106299e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.7311729971 252 580 252 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:15,16,11,12,8,9,6,7,19,17,18,4,5,13,14,2,3,10,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,14.3,15.3,18.3/rA:50NCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s8;s9;s10;s10;s11;s12;s13;s14;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473966 0.000000 1.473682 2.512068 0.000000 2.539588 1.550291 3.418996 0.000000 2.539602 3.416159 1.550451 4.647525 0.000000 3.900536 2.572354 4.753560 1.544954 5.790579 0.000000 3.900463 4.751428 2.572511 5.792339 1.544922 6.914968 0.000000 5.118373 3.959145 5.883895 2.579752 7.074624 1.545217 8.082105 0.000000 5.118316 5.880448 3.959288 7.074618 2.579684 8.079527 1.545238 9.339204 0.000000 1.403930 2.511584 2.511643 3.360829 3.361463 4.717116 4.717795 5.835120 5.835882 0.000000 6.452993 5.154165 7.229005 3.963597 8.290879 2.581860 9.295035 1.546022 10.454073 7.185881 0.000000 6.452963 7.226311 5.154375 8.292327 3.963567 9.294180 2.581911 10.456379 1.546036 7.186607 11.569253 0.000000 2.474270 2.924379 3.830094 3.485490 4.668947 4.586768 6.095605 5.613198 7.151348 1.433031 6.854089 8.551782 0.000000 2.474432 3.830206 2.924845 4.669311 3.488260 6.095648 4.589346 7.151717 5.616658 1.433094 8.551947 6.857075 2.445831 0.000000 7.694745 6.498377 8.417612 5.156369 9.582868 3.960550 10.510129 2.576658 11.738429 8.367144 1.543803 12.780878 8.002047 9.678871 0.000000 7.694664 8.414126 6.498530 9.583105 5.156276 10.507505 3.960574 11.738832 2.576638 8.367770 12.778539 1.543806 9.678335 8.005316 14.043946 0.000000 3.761147 4.332472 4.984518 4.806888 5.715267 5.849598 7.085271 6.747627 8.060989 2.474167 7.948359 9.439382 1.409044 2.814589 9.003554 10.508140 0.000000 3.761240 4.984456 4.332925 5.714881 4.809665 7.084551 5.852496 8.060294 6.751680 2.474207 9.438579 7.952023 2.814633 1.409008 10.507582 9.007641 2.427290 0.000000 4.285623 5.210193 5.210492 5.795491 5.797200 7.002964 7.004961 7.906095 7.908748 2.881694 9.192224 9.194760 2.460101 2.460081 10.223345 10.226029 1.413998 1.414043 0.000000 2.122176 1.107586 3.362946 2.189017 4.001861 2.780792 5.456833 4.239991 6.416852 2.685336 5.250179 7.852986 2.648438 4.061395 6.665065 8.923402 3.975557 5.023104 5.011893 0.000000 2.099280 1.107772 2.557054 2.176910 3.130512 2.812139 4.324138 4.241451 5.342698 3.359061 5.279603 6.648581 3.947332 4.528690 6.675896 7.786703 5.342423 5.783090 6.143962 1.768834 0.000000 2.122035 3.364497 1.107567 4.007722 2.188935 5.462101 2.780828 6.424266 4.239959 2.685478 7.859574 5.250190 4.062062 2.647757 8.931294 6.664934 5.023675 3.975137 5.012048 4.211611 3.585422 0.000000 2.099292 2.558737 1.107818 3.135028 2.177063 4.328591 2.811937 5.348184 4.241393 3.359108 6.653522 5.279574 4.528783 3.947226 7.792109 6.675975 5.783127 5.342266 6.143892 3.586144 2.327977 1.768641 0.000000 2.774057 2.183135 3.848561 1.107248 5.180860 2.185608 6.376537 2.827166 7.703082 3.133589 4.263201 8.938078 2.956086 4.400446 5.290943 10.253433 4.119826 5.242158 5.150173 2.568066 3.090569 4.216018 3.779346 0.000000 2.793151 2.179249 3.212243 1.109039 4.558730 2.184698 5.461302 2.809889 6.842924 3.771798 4.259023 7.914219 4.192996 4.890042 5.278631 9.285721 5.487955 6.029873 6.305480 3.096819 2.505906 3.658133 2.657698 1.774202 0.000000 2.774104 3.845288 2.183073 5.180110 1.107270 6.373746 2.185637 7.702003 2.827239 3.134369 8.935424 4.263139 4.400089 2.959773 10.252048 5.290764 5.242748 4.123572 5.152469 4.209153 3.774960 2.567586 3.090594 5.547053 5.244640 0.000000 2.793146 3.207816 2.179478 4.556089 1.109031 5.456463 2.184681 6.839439 2.809747 3.772181 7.909135 4.259057 4.888951 4.195815 9.281594 5.278634 6.029640 5.490766 6.306922 3.650387 2.651994 3.096843 2.506525 5.242590 4.597422 1.774237 0.000000 4.179180 2.809341 5.252713 2.181265 6.164771 1.110684 7.430867 2.178988 8.497774 4.784268 2.802797 9.810073 4.376490 6.212995 4.243807 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8.307400 6.213411 5.080056 4.775341 4.416580 7.749189 6.867202 3.164501 2.589429 8.206815 7.356147 3.095433 2.531359 9.741136 9.042624 1.775247 0.000000 6.616377 5.269691 7.558637 4.244840 8.549671 2.807866 9.678719 2.178230 10.775235 7.219543 1.109322 11.982556 6.704020 8.624636 2.181213 13.135730 7.713059 9.416703 9.033020 5.130282 5.471885 8.240187 7.111887 4.442113 4.786181 9.092341 8.110127 2.570962 3.138539 10.232578 9.355905 2.532881 3.093597 11.212636 10.430688 0.000000 6.626237 5.264950 7.258502 4.253124 8.183643 2.807540 9.099761 2.178764 10.170795 7.522331 1.109325 11.234196 7.337057 8.890149 2.182013 12.385780 8.527244 9.883724 9.744394 5.405040 5.155359 7.977749 6.589281 4.796793 4.459771 8.906369 7.698764 3.119934 2.582784 9.708237 8.597325 3.093689 2.534756 10.761845 9.781136 1.774637 0.000000 6.616044 7.556358 5.269558 8.552179 4.244533 9.679280 2.807682 10.779394 2.178206 7.220026 11.984627 1.109309 8.624551 6.706415 13.140467 2.181249 9.417540 7.716228 9.035344 8.234177 7.107139 5.129949 5.471385 9.096233 8.116286 4.441739 4.785957 10.230233 9.354919 2.570572 3.138550 11.218241 10.437725 2.532968 3.093587 12.427590 11.727996 0.000000 6.626549 7.256630 5.265570 8.186008 4.253424 9.100177 2.807844 10.174439 2.178806 7.523314 11.235709 1.109334 8.890331 7.339942 12.389621 2.181989 9.884730 8.530656 9.746867 7.972367 6.585068 5.405547 5.155727 8.909885 7.704554 4.797036 4.460145 9.705922 8.596292 3.120061 2.583318 10.766745 9.787584 3.093708 2.534657 11.727553 10.835630 1.774657 0.000000 2.730149 2.584628 4.196527 2.928430 5.090219 3.757319 6.557565 4.780565 7.623162 2.199081 5.913736 9.048605 1.093829 3.448796 7.092857 10.175106 2.157704 3.907924 3.436816 2.089776 3.631343 4.612245 4.686107 2.401414 3.835822 4.987240 5.112891 3.396628 4.519397 6.807403 6.891975 4.490275 5.396970 7.560162 7.651029 5.680990 6.421347 9.220060 9.295292 0.000000 2.730394 4.196832 2.585283 5.091690 2.932697 6.558605 3.761137 7.625023 4.785739 2.199142 9.050053 5.918023 3.448790 1.093834 10.177206 7.097640 3.907884 2.157660 3.436805 4.611251 4.685898 2.087962 3.631141 4.988868 5.115518 2.407191 3.840246 6.807498 6.892898 3.399523 4.522133 7.562357 7.653490 4.496156 5.402569 9.221173 9.296247 5.684341 6.425304 4.373992 0.000000 7.828908 6.717295 8.381366 5.319285 9.581057 4.284619 10.370993 2.844513 11.636281 8.591203 2.198692 12.573778 8.384709 9.840529 1.106422 13.874968 9.436766 10.737403 10.575418 7.053556 6.824600 8.829873 7.655260 5.520556 5.207754 10.327935 9.337478 4.810032 4.473173 10.768231 9.798987 3.166203 2.618442 12.265784 11.430835 3.108307 2.549538 12.899819 12.108871 7.559907 10.241826 0.000000 7.820062 6.720299 8.643826 5.312319 9.896760 4.284078 10.885050 2.844112 12.170550 8.325400 2.197968 13.250033 7.832911 9.599674 1.106366 14.551535 8.703138 10.306363 9.919558 6.842968 7.067263 9.069082 8.111875 5.213451 5.491613 10.489006 9.680557 4.470213 4.816439 11.245800 10.474373 2.618019 3.166183 12.664730 11.993707 2.546760 3.108330 13.542365 12.917313 6.937571 10.173163 1.785483 0.000000 8.617618 7.350588 9.352839 6.095999 10.445955 4.779566 11.377871 3.539775 12.546256 9.305785 2.203837 13.590993 8.894818 10.649202 1.105562 14.805868 9.884572 11.474236 11.146950 7.433628 7.457963 9.923177 8.715196 6.277230 6.270534 11.120776 10.065764 4.929416 4.940340 11.875657 10.874767 3.819559 3.819650 13.117758 12.228001 2.528991 2.529241 14.005686 13.176448 7.937617 11.160616 1.786950 1.786851 0.000000 7.828738 8.377260 6.717417 9.580047 5.319074 10.366789 4.284549 11.634709 2.844212 8.591625 12.569228 2.198652 9.839519 8.387969 13.872480 1.106413 10.737486 9.440753 10.577799 8.821233 7.649551 7.053413 6.824831 10.327902 9.340342 5.520224 5.207636 10.760660 9.793560 4.809752 4.473452 12.265310 11.432545 3.165522 2.618333 12.892822 12.102930 3.108301 2.549638 10.239054 7.564873 13.736166 14.440130 14.571911 0.000000 7.819966 8.640058 6.720351 9.896553 5.312234 10.881771 4.284114 12.170201 2.844310 8.326030 13.246836 2.197978 9.599105 7.836376 14.550656 1.106361 10.306977 8.707572 9.922480 9.060657 8.106358 6.842609 7.067264 10.489937 9.684347 5.213271 5.491677 11.239060 10.469816 4.469908 4.816701 12.665602 11.996642 2.618036 3.166794 13.536674 12.912654 2.546621 3.108313 10.170956 6.942632 14.441821 15.004860 15.330059 1.785481 0.000000 8.617573 9.349728 7.350793 10.446956 6.095941 11.376175 4.779618 12.547923 3.539770 9.306493 13.589948 2.203845 10.648882 8.897994 14.807427 1.105565 11.475002 9.888621 11.149745 9.915755 8.709979 7.433614 7.457996 11.123047 10.070675 6.277112 6.270534 11.870633 10.871572 4.929292 4.940603 13.120804 12.232980 3.819523 3.819671 14.002164 13.173773 2.529242 2.529033 11.158815 7.942110 14.576061 15.332591 15.572080 1.786951 1.786856 0.000000 4.635125 4.953784 5.950022 5.268874 6.698643 6.097436 8.110153 6.886358 9.068434 3.457805 7.958345 10.475125 2.163172 3.911245 8.953293 11.520204 1.096738 3.426526 2.179078 4.440193 5.985254 6.047292 6.676990 4.495415 6.055909 6.247899 6.918243 5.635922 6.941272 8.142102 8.661612 6.328490 7.522498 8.748873 9.248841 7.598473 8.618029 10.486897 10.908007 2.461169 5.004608 9.488043 8.566407 9.776081 11.705517 11.312433 12.504847 0.000000 4.635268 5.950037 4.954379 6.698764 5.272516 8.109857 6.101316 9.068432 6.892016 3.457859 10.474897 7.963494 3.911285 2.163160 11.520405 8.959219 3.426515 1.096735 2.179115 6.046500 6.676915 4.439453 5.985046 6.247915 6.919220 4.500308 6.059782 8.141075 8.661475 5.639321 6.944142 8.748955 9.249239 6.335189 7.528504 10.486456 10.907507 7.602981 8.622647 5.004644 2.461147 11.706352 11.312618 12.504770 9.493948 8.572898 9.781898 4.341566 0.000000 5.380370 6.278182 6.278523 6.812447 6.814384 7.973198 7.975512 8.813050 8.816219 3.976440 10.066425 10.069494 3.453151 3.453140 11.044381 11.047718 2.187817 2.187869 1.094746 6.022916 7.221875 6.023063 7.221777 6.101080 7.335640 6.103674 7.337333 7.722828 8.727307 7.725289 8.729016 8.287218 9.242019 8.290879 9.245237 9.856215 10.671532 9.859082 10.674440 4.337608 4.337612 11.429755 10.667668 11.954598 11.432770 10.671334 11.958069 2.522528 2.522590 0.000000 C18H31N 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 0 230.19929999999988 AuxInfo=1/0/N:15,16,11,12,8,9,6,7,19,17,18,4,5,13,14,2,3,10,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,14.3,15.3,18.3/rA:50NCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s1;s8;s9;s10;s10;s11;s12;s13;s14;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3225761 0.1363646 0.0988010 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= 15576 NPrTT= 76737 LenC2= 12626 LenP2D= 38371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.93D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 235 235 235 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.728805393383 -757.878356046503 -0.149550653120 -758.166977138458 -0.288621091955 -758.161185166643 0.005791971815 -758.195812493047 -0.034627326404 -758.196305690927 -0.000493197879 -758.196346230805 -0.000040539879 -758.196365586499 -0.000019355693 -758.196630755511 -0.000265169012 -758.196631113505 -0.000000357994 -758.196631150469 -0.000000036964 -758.196631215400 -0.000000064931 -758.196631228280 -0.000000012880 -758.196631228421 -0.000000000141 -758.196631228462 -0.000000000041 -758.196631228 15 7.539155589260e+02 -4.469076316389e+03 1.601232953237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429007. IVT= 212614 IEndB= 212614 NGot= 939524096 MDV= 431192102 LenX= 431192102 LenY= 431128157 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= 31878 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516230931. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.82D+02 1.38D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 9.46D+01 2.72D+00. 150 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.70D-01 1.11D-01. 147 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 8.92D-05 1.03D-03. 61 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.01D-08 9.60D-06. 4 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.58D-13 5.18D-08. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.60D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 663 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.810 -0.009 240.760 14.464 -0.052 146.569 330.664 0.001 415.271 46.772 -0.163 253.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3947.900S 2017-07-12T17:33:30.000+02:00 -14.00678 -9.93378 -9.92632 -9.92631 -9.89149 -9.89149 -9.88996 -9.88995 -9.88977 -9.88977 -9.88880 -9.88880 -9.88770 -9.88770 -9.88452 -9.88450 -9.87960 -9.87953 -9.87952 -0.85638 -0.75121 -0.72952 -0.72349 -0.69708 -0.68719 -0.65930 -0.65803 -0.64210 -0.61466 -0.58218 -0.56858 -0.53223 -0.52914 -0.52459 -0.51356 -0.51334 -0.49894 -0.46754 -0.43123 -0.42580 -0.42095 -0.41586 -0.39984 -0.39343 -0.38810 -0.37646 -0.37372 -0.37362 -0.35983 -0.35654 -0.35647 -0.34694 -0.34626 -0.33951 -0.33609 -0.31577 -0.31214 -0.30746 -0.30699 -0.30331 -0.29868 -0.28587 -0.28462 -0.28367 -0.28299 -0.28287 -0.27548 -0.27493 -0.27465 -0.27294 -0.23654 -0.20837 -0.15026 -0.02080 -0.00415 0.06840 0.07922 0.08284 0.08593 0.08924 0.09831 0.10329 0.10909 0.11364 0.11978 0.12198 0.12636 0.12865 0.13478 0.13828 0.14596 0.14762 0.15127 0.15261 0.15477 0.15696 0.15846 0.16493 0.17045 0.17310 0.17909 0.17914 0.18478 0.18484 0.18765 0.18828 0.18998 0.19577 0.19865 0.20223 0.21495 0.21605 0.22642 0.23110 0.23199 0.23764 0.23921 0.24028 0.24629 0.24738 0.26225 0.26437 0.27066 0.27414 0.27649 0.27771 0.27858 0.28713 0.29806 0.30414 0.30759 0.31277 0.32223 0.32493 0.33578 0.33586 0.34076 0.34450 0.34619 0.35465 0.35670 0.36315 0.37351 0.37467 0.37989 0.39154 0.39583 0.40563 0.41131 0.41671 0.42299 0.42308 0.43363 0.43745 0.44069 0.45327 0.45539 0.46161 0.46750 0.47490 0.47785 0.48673 0.49147 0.50484 0.50500 0.51513 0.53375 0.53513 0.53659 0.56060 0.58227 0.59077 0.62952 0.64198 0.64794 0.65161 0.67553 0.67721 0.71336 0.73065 0.74750 0.82435 0.84407 0.84556 0.85300 0.90138 0.90383 0.90597 0.92560 0.94690 0.96039 0.96409 0.96503 0.98927 0.99216 0.99888 0.99902 1.00056 1.00368 1.01782 1.03359 1.05127 1.05338 1.07453 1.08156 1.08404 1.08414 1.08934 1.09652 1.11107 1.11394 1.12904 1.14585 1.15057 1.16426 1.17691 1.18013 1.18067 1.18601 1.19676 1.22336 1.22395 1.25271 1.27275 1.32177 1.33219 1.34252 1.36832 1.44695 1.49126 1.51469 1.57260 1.58461 22.31832 22.48898 22.49743 22.56098 22.57399 22.57668 22.58346 22.60353 22.61627 22.64487 22.65287 22.65573 22.67253 22.67766 22.68607 22.69011 22.70859 22.79498 31.57897 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.133134 -0.465069 -0.465477 -0.380428 -0.380207 -0.349444 -0.349402 -0.359039 -0.359043 0.431273 -0.355691 -0.355694 -0.370246 -0.370418 -0.695699 -0.695694 -0.239600 -0.239440 -0.276295 0.222053 0.217292 0.222021 0.217328 0.229835 0.196719 0.229754 0.196626 0.188901 0.186105 0.188893 0.186095 0.193121 0.190939 0.193111 0.190950 0.196030 0.194847 0.196032 0.194847 0.225357 0.225253 0.210066 0.211144 0.215818 0.210063 0.211148 0.215818 0.214919 0.214922 0.222743 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 N C C C C C C C C C C C C C C C C C C -0.133134 -0.025725 -0.026128 0.046126 0.046173 0.025561 0.025585 0.025020 0.025018 0.431273 0.035185 0.035185 -0.144889 -0.145166 -0.058671 -0.058664 -0.024680 -0.024517 -0.053552 0.00000 1.16868057e-03 -1.01984404e+00 2.56069894e-04 2.31809925e+02 -8.77789186e-03 2.40759873e+02 1.44643497e+01 -5.20026561e-02 1.46568757e+02 -6.7737 -0.0008 0.0007 0.0008 4.7643 5.3717 15.3710 21.9387 30.7741 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 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