Gaussian 09 GINC-KIMIK2022 CBGUSER 000233666 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:15,12,8,6,7,23,22,19,21,20,4,5,18,16,11,10,9,17,3,14,13,2,1/E:(4,5)(11,12)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,20.3,21.3/rA:51NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s2s9;s10;s2;s13;s12;s13;s14;s14;s16;s17s19;s17;s18;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s2;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10562.inp" -scrdir="/scratch/" chk=000233666.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233666 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 9 10 11 13 42 4 5 24 6 25 26 7 27 28 8 29 30 8 31 32 33 34 11 35 36 12 37 38 39 40 15 41 14 16 17 18 43 44 19 45 20 21 22 46 20 47 48 23 49 23 50 51 1.5094 1.4978 1.4908 1.4817 1.4147 1.0223 1.5491 1.5447 1.1205 1.5331 1.1079 1.105 1.5348 1.1063 1.1072 1.5343 1.1068 1.1062 1.5341 1.1063 1.107 1.1071 1.1055 1.5478 1.1115 1.1101 1.5065 1.1154 1.1172 1.1134 1.1139 1.3311 1.091 1.4524 1.3895 1.4198 1.4291 1.0805 1.0801 1.4155 1.0866 1.4288 1.4334 1.3732 1.0906 1.3733 1.0904 1.0861 1.3716 1.0887 1.424 1.0876 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 11 11 13 1 1 1 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 1 1 1 11 11 35 1 1 1 12 12 37 2 2 2 9 9 39 10 10 15 2 2 14 13 13 17 12 12 43 13 13 19 14 14 20 14 14 22 16 16 20 17 17 19 17 17 23 18 18 23 21 21 22 1 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 10 13 42 42 4 5 24 5 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 9 39 40 39 40 40 15 41 41 14 16 16 17 18 18 43 44 44 19 45 45 20 21 21 22 46 46 20 47 47 19 48 48 23 49 49 23 50 50 22 51 51 112.1478 115.1218 111.116 120.1868 113.0159 115.1781 107.277 111.4611 111.1046 109.493 109.1431 108.3308 111.0081 109.176 110.6218 110.2467 109.8227 105.8379 110.8131 110.6179 109.6686 109.1613 109.9866 106.4995 111.2417 110.0025 109.7073 109.8212 109.9154 106.0193 111.577 109.5475 109.8646 109.9091 109.8112 105.9767 110.9003 109.7415 110.1072 109.7583 110.0839 106.138 106.6176 113.1112 111.808 109.8956 109.9318 105.5017 116.5136 107.3113 107.7162 110.7663 109.0786 104.7779 112.8925 109.6892 107.8964 110.2791 110.1384 105.6666 122.931 115.5615 121.5051 118.5836 121.531 119.7488 118.4812 122.9081 118.6104 123.176 124.0113 112.8124 120.4958 120.9097 118.5864 120.1579 119.2094 120.6325 121.1266 119.1109 119.7612 121.1141 118.3256 120.5602 119.9981 118.929 121.0728 120.7046 118.3932 120.9021 120.152 120.9495 118.8982 120.1968 120.9798 118.8234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 13 13 13 42 42 42 11 11 42 42 1 1 1 5 5 5 24 24 24 1 1 1 4 4 4 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 35 35 35 36 36 36 1 1 37 37 38 38 10 10 41 41 2 2 16 16 2 2 14 14 13 13 18 18 13 13 17 17 13 13 45 45 14 14 21 21 14 14 20 20 14 14 46 46 16 16 47 47 17 17 49 49 18 18 50 50 1 1 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 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 4 5 24 4 5 24 11 35 36 11 35 36 12 37 38 12 37 38 9 39 40 9 39 40 14 16 14 16 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 2 39 40 2 39 40 2 39 40 15 41 15 41 15 41 43 44 43 44 17 18 17 18 19 45 19 45 20 21 20 21 22 46 22 46 20 47 20 47 19 48 19 48 23 49 23 49 23 50 23 50 17 48 17 48 22 51 22 51 21 51 21 51 69.1052 -171.0425 -50.1145 -162.5459 -42.6936 78.2344 -128.3466 110.7564 -8.1743 101.2212 -19.6758 -138.6065 -56.4623 68.3243 -179.3392 72.3992 -162.8142 -50.4778 70.3988 -53.0157 -167.6575 -71.0319 165.5537 50.9119 -160.7299 23.5307 -20.0813 164.1793 178.5632 56.8255 -59.2529 57.462 -64.2758 179.6458 -60.9644 177.2978 61.2194 -175.6994 63.0899 -54.0859 -57.1654 -178.3761 64.4482 61.7648 -59.4459 -176.6217 -56.9317 64.983 -178.7639 64.1782 -173.9071 -57.654 -179.5791 -57.6645 58.5887 56.7461 178.6839 -65.2864 178.8122 -59.2501 56.7797 -64.6804 57.2573 173.2871 55.2479 -66.185 177.337 -66.772 171.7951 55.3171 176.9591 55.5262 -60.9518 -55.2586 66.1644 -177.3614 -176.9875 -55.5645 60.9098 66.8046 -171.7724 -55.2982 177.5265 -59.3862 56.8534 -59.542 63.5453 179.7849 56.1529 179.2401 -64.5202 164.599 -15.9563 41.5872 -138.9681 -73.2347 106.2099 179.1604 -0.6403 -0.2521 179.9473 -175.2649 4.5481 0.5525 -179.6345 174.9034 -4.0442 -0.7873 -179.7349 -0.1864 179.9284 179.9924 0.1072 -179.9504 -0.3663 -0.1376 179.4465 0.6619 -179.463 179.6336 -0.4913 0.0564 179.9272 179.94 -0.1892 -0.0455 -179.9174 -179.9302 0.198 0.1023 179.9094 -179.4792 0.328 -0.285 179.847 179.8426 -0.0253 0.0085 -179.9186 179.8771 -0.05 -0.0367 179.8919 -179.8478 0.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 15803 LenP2D= 48565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.83D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00223 0.00354 0.00399 0.00479 0.00496 0.00588 0.00725 0.00795 0.01011 0.01331 0.01431 0.01587 0.01655 0.01676 0.01718 0.01840 0.01853 0.01904 0.01933 0.01987 0.02001 0.02021 0.02053 0.02101 0.02103 0.02147 0.02174 0.02261 0.02273 0.03003 0.03052 0.03672 0.03883 0.03968 0.04173 0.04283 0.04740 0.04811 0.04888 0.04935 0.05208 0.05334 0.05440 0.05485 0.05602 0.05675 0.06034 0.06354 0.06767 0.07969 0.08075 0.08125 0.08182 0.08253 0.08547 0.08989 0.09309 0.09447 0.10274 0.12021 0.12186 0.12699 0.12863 0.13571 0.13932 0.14686 0.15977 0.15999 0.16000 0.16000 0.16001 0.16009 0.16013 0.16022 0.16078 0.16202 0.16375 0.18030 0.20823 0.21655 0.21954 0.22003 0.22070 0.22209 0.22405 0.22486 0.22974 0.23344 0.23683 0.24588 0.24796 0.26262 0.27151 0.27675 0.27922 0.28175 0.28754 0.28963 0.29155 0.31058 0.31530 0.31788 0.31938 0.32200 0.32341 0.32408 0.32565 0.32796 0.32878 0.32899 0.32908 0.32932 0.32948 0.32991 0.33007 0.33055 0.33128 0.33250 0.33575 0.33892 0.34718 0.34744 0.34776 0.34942 0.34976 0.35113 0.35208 0.35343 0.35822 0.36177 0.36576 0.37224 0.37711 0.38705 0.39546 0.40018 0.40401 0.41600 0.43428 0.44258 0.46069 0.47117 0.48576 0.49482 0.53546 0.60957 RFO step: Lambda=-4.49752891D-08. 1 2 3 0.00094146 0.00000107 0.00000000 0.00000032 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.82991 2.80711 2.81466 2.77069 2.63755 1.92138 2.93388 2.92914 2.12067 2.92352 2.09621 2.09148 2.92611 2.08772 2.09679 2.91995 2.09767 2.09253 2.91888 2.09233 2.09734 2.09685 2.09246 2.94403 2.09365 2.09562 2.88371 2.08605 2.09587 2.09064 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0.00018 0.00020 0.00013 0.00011 0.00002 0.00018 0.00009 -0.00012 -0.00003 -0.00023 -0.00014 2.82994 2.80715 2.81459 2.77063 2.63750 1.92135 2.93396 2.92914 2.12067 2.92349 2.09621 2.09147 2.92608 2.08770 2.09679 2.91992 2.09768 2.09254 2.91889 2.09232 2.09735 2.09686 2.09245 2.94399 2.09363 2.09562 2.88382 2.08607 2.09587 2.09065 2.08651 2.56350 2.08189 2.75788 2.67005 2.74072 2.70927 2.07132 2.07570 2.68979 2.06717 2.70926 2.71210 2.64360 2.07327 2.63755 2.07141 2.07000 2.63797 2.07260 2.69937 2.07022 2.07039 2.01138 2.04178 1.97043 2.17942 2.04276 2.05970 1.92310 1.95077 1.93071 1.90363 1.87905 1.87449 1.95717 1.88194 1.93016 1.91672 1.90466 1.87115 1.95162 1.92658 1.89180 1.89621 1.91782 1.87847 1.94071 1.90992 1.91409 1.90588 1.92861 1.86290 1.95363 1.90978 1.90434 1.92735 1.90438 1.86195 1.92685 1.90618 1.92771 1.90857 1.92612 1.86730 1.94990 1.93102 1.94412 1.88485 1.90387 1.84626 2.00751 1.91820 1.86121 1.91599 1.90409 1.84951 1.98123 1.92628 1.89634 1.89926 1.90170 1.85465 2.18195 2.02120 2.08003 2.08861 2.12109 2.07342 2.07715 2.14312 2.06291 2.12854 2.12071 2.03389 2.11363 2.09778 2.07175 2.09754 2.07537 2.11028 2.12267 2.10957 2.05095 2.11766 2.07025 2.09528 2.08693 2.08307 2.11318 2.12021 2.06394 2.09904 2.09561 2.09488 2.09269 2.08960 2.10166 2.09193 1.01672 3.13632 -1.05899 -2.88781 -0.76821 1.31967 -1.92466 2.25790 0.20947 1.94910 -0.15153 -2.19996 -1.09996 1.07268 3.06988 1.29589 -2.81466 -0.81746 1.40382 -0.73365 -2.76072 -1.68161 2.46411 0.43704 -3.10011 0.05369 -0.01518 3.13862 3.12979 1.01759 -1.02311 0.98236 -1.12984 3.11265 -1.04641 3.12458 1.08388 -3.10017 1.06987 -0.98347 -0.96936 -3.08251 1.14735 1.06233 -1.05082 -3.10415 -0.99426 1.11265 -3.13255 1.09777 -3.07850 -1.04052 -3.13902 -1.03211 1.00587 0.98000 3.12240 -1.12960 3.11066 -1.03013 1.00107 -1.12159 1.02081 3.05200 0.95948 -1.13961 3.09456 -1.14981 3.03429 0.98527 3.08936 0.99028 -1.05874 -0.95723 1.14042 -3.09324 -3.08962 -0.99197 1.05755 1.15234 -3.03320 -0.98368 -3.07201 -0.91967 1.09553 -0.94458 1.20776 -3.06022 1.05413 -3.07671 -1.06151 2.24728 -0.89028 0.07348 -3.06408 -1.94611 1.19951 3.13558 0.00495 -0.01017 -3.14079 -3.12315 0.01944 0.00657 -3.13402 3.11965 -0.01456 -0.00984 3.13914 -0.00030 3.14075 3.14034 -0.00180 -3.14139 0.00137 0.00119 -3.13924 0.00680 -3.13651 3.14112 -0.00220 -0.00289 3.14069 3.13926 -0.00035 0.00117 -3.14066 -3.14097 0.00038 0.00011 -3.14103 3.14057 -0.00057 -0.00025 3.13933 -3.14009 -0.00052 0.00013 3.14138 -3.14122 0.00003 -0.00079 3.14114 3.14035 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.006097 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.070057e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 9 10 11 13 42 4 5 24 6 25 26 7 27 28 8 29 30 8 31 32 33 34 11 35 36 12 37 38 39 40 15 41 14 16 17 18 43 44 19 45 20 21 22 46 20 47 48 23 49 23 50 51 1.4975 1.4855 1.4895 1.4662 1.3957 1.0167 1.5525 1.55 1.1222 1.5471 1.1093 1.1068 1.5484 1.1048 1.1096 1.5452 1.11 1.1073 1.5446 1.1072 1.1099 1.1096 1.1073 1.5579 1.1079 1.109 1.526 1.1039 1.1091 1.1063 1.1041 1.3566 1.1017 1.4594 1.4129 1.4504 1.4337 1.0961 1.0984 1.4234 1.0939 1.4337 1.4352 1.399 1.0971 1.3957 1.0961 1.0954 1.396 1.0968 1.4284 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 11 11 13 1 1 1 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 1 1 1 11 11 35 1 1 1 12 12 37 2 2 2 9 9 39 10 10 15 2 2 14 13 13 17 12 12 43 13 13 19 14 14 20 14 14 22 16 16 20 17 17 19 17 17 23 18 18 23 21 21 22 1 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 10 13 42 42 4 5 24 5 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 9 39 40 39 40 40 15 41 41 14 16 16 17 18 18 43 44 44 19 45 45 20 21 21 22 46 46 20 47 47 19 48 48 23 49 49 23 50 50 22 51 51 115.2456 116.9809 112.9032 124.8725 117.0358 118.0102 110.1845 111.7699 110.6222 109.0706 107.6628 107.4002 112.1388 107.8278 110.5924 109.8185 109.1278 107.2073 111.8175 110.3855 108.3944 108.6441 109.8837 107.628 111.1938 109.4305 109.6669 109.1986 110.5043 106.7376 111.9376 109.4217 109.1074 110.4313 109.1118 106.6816 110.4004 109.2158 110.4514 109.3544 110.3564 106.9878 111.7216 110.6422 111.3874 107.9901 109.0857 105.7834 115.0206 109.8997 106.6389 109.7802 109.1005 105.9695 113.5223 110.3666 108.6459 108.8168 108.9663 106.2605 125.0161 115.8062 119.1773 119.6703 121.5275 118.7983 119.0123 122.7923 118.1954 121.9483 121.5055 116.5435 121.1017 120.1909 118.7061 120.1781 118.9079 120.9141 121.6225 120.873 117.5045 121.3345 118.6181 120.0473 119.5732 119.3541 121.0726 121.4812 118.2569 120.2619 120.0676 120.0228 119.9096 119.7254 120.4097 119.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 13 13 13 42 42 42 11 11 42 42 1 1 1 5 5 5 24 24 24 1 1 1 4 4 4 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 35 35 35 36 36 36 1 1 37 37 38 38 10 10 41 41 2 2 16 16 2 2 14 14 13 13 18 18 13 13 17 17 13 13 45 45 14 14 21 21 14 14 20 20 14 14 46 46 16 16 47 47 17 17 49 49 18 18 50 1 1 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 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 4 5 24 4 5 24 11 35 36 11 35 36 12 37 38 12 37 38 9 39 40 9 39 40 14 16 14 16 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 2 39 40 2 39 40 2 39 40 15 41 15 41 15 41 43 44 43 44 17 18 17 18 19 45 19 45 20 21 20 21 22 46 22 46 20 47 20 47 19 48 19 48 23 49 23 49 23 50 23 50 17 48 17 48 22 51 22 51 21 51 21 58.247 179.6907 -60.683 -165.4598 -44.0161 75.6102 -110.2575 129.3882 12.0206 111.6909 -8.6634 -126.031 -63.0094 61.4715 175.9005 74.2672 -161.2518 -46.8229 80.4193 -42.048 -158.1829 -96.2236 141.3091 25.1742 -177.5646 3.1573 -0.9516 179.7703 179.3257 58.306 -58.6171 56.2886 -64.7311 178.3458 -59.9523 179.028 62.1049 -177.6258 61.3015 -56.3467 -55.5406 -176.6133 65.7385 60.8679 -60.2048 -177.853 -56.9672 63.7486 -179.4838 62.8978 -176.3865 -59.6188 -179.8557 -59.1399 57.6278 56.1483 178.9031 -64.7207 178.2252 -59.02 57.3562 -64.2653 58.4895 174.8657 54.9703 -65.2997 177.3003 -65.8818 173.8481 56.4481 177.0021 56.732 -60.668 -54.8428 65.344 -177.2285 -177.0224 -56.8356 60.592 66.0236 -173.7895 -56.362 -175.9976 -52.6774 62.7841 -54.1035 69.2167 -175.3219 60.4142 -176.2656 -60.8042 128.744 -51.0259 4.2004 -175.5695 -111.518 68.7121 179.6535 0.2808 -0.5837 -179.9565 -178.9526 1.1013 0.3452 -179.6009 178.7447 -0.829 -0.5395 179.8867 -0.0008 179.9632 179.9478 -0.0882 -180.0 0.0485 0.0535 -179.898 0.3885 -179.7132 179.9684 -0.1333 -0.1591 179.9508 179.8776 -0.0125 0.0625 -179.9474 -179.9737 0.0163 0.01 -179.9704 179.9631 -0.0173 -0.0284 179.8598 -179.9253 -0.0371 0.0013 179.9868 -179.9886 -0.0031 -0.0383 179.9761 179.9421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 AuxInfo=1/0/N:15,12,8,6,7,23,22,19,21,20,4,5,18,16,11,10,9,17,3,14,13,2,1/E:(4,5)(11,12)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,20.3,21.3/rA:51NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s2s9;s10;s2;s13;s12;s13;s14;s14;s16;s17s19;s17;s18;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s2;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4693376 0.1095932 0.0946096 -9.92125 -9.91765 -9.90494 -9.90319 -9.90215 -9.90118 -9.89794 -9.89645 -9.89511 -9.89168 -9.88799 -9.88724 -9.88677 -9.88559 -9.88526 -9.88507 -9.88500 -9.88109 -0.85292 -0.83368 -0.78549 -0.74762 -0.73959 -0.71301 -0.69481 -0.67200 -0.66827 -0.66585 -0.65130 -0.63592 -0.59820 -0.56334 -0.55816 -0.54810 -0.54191 -0.52719 -0.52035 -0.50250 -0.48720 -0.48372 -0.45281 -0.44955 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-0.00397 0.11384 0.23090 0.29806 -1.02184 -0.88778 1.21744 -0.66379 0.10136 -0.01906 0.03995 -0.15789 -0.00721 -0.14468 -0.23027 -0.53047 0.36776 0.01993 -0.06840 0.32521 1.06540 0.07192 -0.56634 0.14965 0.60020 0.56758 0.40152 0.10568 -0.30126 0.06044 -0.16911 -0.20400 -0.17155 -0.11697 1.15640 -1.28353 -1.49516 -0.02605 -0.69386 0.49184 0.38012 1.27139 -1.48129 -0.90589 -0.85607 -0.89356 -0.42770 0.07118 -0.66370 -0.40265 -0.21634 -0.53808 1.70978 0.05425 0.16284 -0.22113 1.21703 -1.98953 0.45758 1.19924 -0.07230 0.01422 -0.05244 0.00271 -0.00369 -0.08662 0.02395 0.06485 -0.03295 -0.05569 -0.00204 0.00645 0.01956 0.00335 -0.00252 0.02090 0.00882 -0.00026 -0.01119 0.00702 0.08815 -0.03311 -0.01252 0.00535 0.00249 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.2653 0.8817 -0.8754 2.5837 -137.1551 -128.7687 -144.3925 -2.5018 4.8033 0.8037 -0.3830 8.0034 -7.6204 -2.5018 4.8033 0.8037 -117.5290 -7.5075 -5.1557 -45.0266 6.1684 -36.0403 -12.6857 -3.3298 5.3541 -2.5120 -11944.3377 -2472.6645 -737.2020 -19.3212 262.1815 -73.9878 -183.0210 -49.3473 -178.0888 -2351.6928 -2234.9328 -559.8939 -73.7072 0.3961 16.1313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:15,12,8,6,7,23,22,19,21,20,4,5,18,16,11,10,9,17,3,14,13,2,1/E:(4,5)(11,12)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,20.3,21.3/rA:51NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s2s9;s10;s2;s13;s12;s13;s14;s14;s16;s17s19;s17;s18;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s2;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5015866 0.1012494 0.0882902 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= 273 273 273 273 273 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 18915 NPrTT= 94962 LenC2= 15568 LenP2D= 47809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -924.783492680465 -924.921962798613 -0.138470118148 -925.179809412640 -0.257846614027 -925.176810353572 0.002999059068 -925.214725293075 -0.037914939503 -925.215828596854 -0.001103303779 -925.215872883472 -0.000044286618 -925.215905028972 -0.000032145500 -925.215751010064 0.000154018907 -925.215750939781 0.000000070283 -925.215751637835 -0.000000698054 -925.215751759011 -0.000000121175 -925.215751791180 -0.000000032170 -925.215751792906 -0.000000001725 -925.215751793034 -0.000000000129 -925.215751793082 -0.000000000047 -925.215751793 16 9.208771607607e+02 -5.822746729714e+03 2.139232775874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.91246016e-01 3.46871415e-01 -3.44391961e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001113287 0.000240830 -0.017183772 0.002684828 -0.007197091 -0.007995979 -0.003915150 -0.005474295 0.013582185 -0.001197048 0.001037386 -0.002534796 -0.001600927 -0.004393281 -0.003309472 0.000020038 0.008635421 0.002548173 0.007353245 -0.002155874 -0.000592998 0.005234602 0.004414497 -0.000998765 0.003536213 -0.002323132 0.008611295 0.002199403 -0.000642495 0.021155429 -0.007723239 0.005107792 0.007288698 -0.004623147 0.013725873 0.007403314 0.004607402 0.021322770 0.010287976 0.010075743 0.002930230 0.005501624 0.005630893 -0.016487034 -0.015454220 0.001297835 -0.009743214 -0.000358969 -0.012410437 -0.008128813 -0.007632710 0.015996265 -0.008157316 0.006521660 0.010344408 -0.010522026 0.003102919 -0.013025531 0.005329207 -0.005076597 0.003529273 -0.015503455 0.000388605 -0.012115689 0.009536785 -0.004888166 -0.004885811 0.016576696 -0.000722374 0.000687017 0.000739431 0.000408054 0.001503596 -0.002900533 -0.000926757 -0.000915773 0.000918367 -0.000971031 -0.000421369 0.000613932 -0.000705685 -0.001156630 0.001703470 0.001901195 0.000016763 -0.000668768 -0.002253457 -0.000114441 0.001196457 0.000569760 0.000802015 -0.000804239 -0.000008375 -0.001390831 0.000902112 -0.001393457 -0.000904788 -0.001115722 0.001612260 0.001066555 0.001026514 -0.000717604 0.001380212 -0.001190165 0.001328716 0.001518969 -0.001790781 0.002730598 -0.005154206 -0.000123775 -0.004339209 0.002584964 0.004354428 -0.000880139 0.000839518 0.005753635 -0.002658476 -0.000971198 -0.003099947 -0.006084162 -0.001928487 0.002419123 -0.006220732 -0.000710205 -0.000250033 0.002582268 -0.001260525 0.000822485 -0.012206507 0.003397622 -0.006375425 0.011966522 0.003409242 -0.001957025 0.001621992 0.000333544 0.004935243 0.001381797 -0.000147419 -0.003804058 -0.000581641 -0.004914471 -0.003404097 -0.002562741 -0.003788313 -0.002865939 -0.002128211 0.000495001 0.005408909 0.000696256 -0.004156244 0.001426939 -0.001804294 0.021322770 0.006211668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.228601321033 -925.228608563602 -0.000007242568 -925.228608567176 -0.000000003575 -925.228608585978 -0.000000018802 -925.228608589185 -0.000000003206 -925.228608589420 -0.000000000236 -925.228608589434 -0.000000000014 -925.228608589420 0.000000000015 -925.228608589 8 9.202205687314e+02 -5.777168661690e+03 2.116824646299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.010474 -13.986387 -9.943610 -9.927481 -9.923067 -9.923023 -9.918225 -9.909367 -9.906829 -9.904655 -9.904531 -9.900736 -9.899582 -9.897643 -9.895096 -9.894999 -9.889966 -9.888751 -9.888151 -9.887895 -9.887371 -9.885869 -9.883581 -0.855488 -0.832763 -0.778450 -0.743839 -0.732607 -0.707291 -0.693386 -0.670427 -0.664841 -0.662549 -0.651258 -0.633862 -0.599699 -0.565467 -0.556359 -0.547651 -0.542165 -0.523003 -0.518916 -0.499362 -0.485842 -0.483665 -0.454506 -0.449874 -0.440374 -0.428124 -0.416323 -0.410758 -0.403289 -0.398897 -0.387946 -0.383808 -0.380413 -0.379387 -0.377852 -0.372841 -0.362106 -0.357945 -0.348618 -0.340880 -0.338452 -0.329029 -0.323359 -0.319059 -0.317645 -0.310776 -0.301595 -0.300785 -0.294400 -0.289145 -0.288668 -0.285903 -0.274154 -0.266699 -0.261989 -0.254867 -0.229461 -0.214853 -0.212692 -0.163521 -0.151136 -0.055337 -0.032219 -0.028711 0.010525 0.047122 0.057380 0.072648 0.083881 0.088353 0.097925 0.100247 0.106636 0.110452 0.114174 0.118445 0.119914 0.124875 0.127406 0.127938 0.134302 0.137612 0.138138 0.141327 0.145120 0.148975 0.156184 0.158408 0.163799 0.166758 0.173939 0.175788 0.177975 0.185211 0.192384 0.195427 0.198711 0.202545 0.205089 0.207652 0.207986 0.211633 0.219392 0.222751 0.230569 0.233627 0.234891 0.246304 0.247686 0.256887 0.260737 0.262645 0.273351 0.274527 0.281647 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PT8192.299S 2017-12-19T09:24:00.000+01:00 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15946 0.83076 0.82878 0.80916 0.88842 0.88743 1.21393 0.07387 0.02429 0.41332 1.15919 0.83109 0.81952 0.77291 0.95904 0.96010 1.17186 0.13451 0.11459 0.43572 1.17442 0.81408 0.73245 0.55055 0.83192 0.84603 0.89006 0.01947 0.00814 0.12470 1.17429 0.81414 0.72413 0.62628 0.89653 0.86954 0.89729 0.14455 0.09804 0.18318 1.17426 0.81417 0.72106 0.64040 0.85684 0.89808 0.91721 0.07673 0.15601 0.19960 1.17427 0.81424 0.72201 0.62317 0.86073 0.89362 0.91104 0.06075 0.15547 0.19194 1.17428 0.81422 0.72186 0.62932 0.89596 0.86971 0.89857 0.15906 0.07665 0.17978 1.17428 0.81427 0.72406 0.61434 0.88142 0.87867 0.90335 0.11644 0.10073 0.18428 1.17434 0.81412 0.73212 0.64489 0.80938 0.92692 0.89293 0.06014 0.19584 0.13110 1.17432 0.81415 0.73371 0.67374 0.94979 0.80401 0.88894 0.23693 0.11058 0.13887 1.17438 0.81414 0.73413 0.65399 0.78265 0.93257 0.89909 0.09335 0.26981 0.12973 1.17446 0.81412 0.76560 0.40680 0.76277 0.92724 0.90336 0.21026 0.02121 0.00295 1.17438 0.81389 0.76532 0.33042 0.85690 0.92734 0.79318 -0.05031 -0.04292 0.11811 1.17426 0.81379 0.74725 0.47700 0.89136 0.91705 0.82914 -0.06203 -0.10084 0.15635 1.17438 0.81426 0.74973 0.59762 0.78286 0.91922 0.94254 0.26615 0.13770 0.23879 1.17425 0.81412 0.74434 0.51043 0.91507 0.90792 0.83975 0.16182 0.06154 0.26405 1.17433 0.81379 0.75758 0.42653 0.89277 0.93089 0.79562 -0.18146 -0.14609 0.10757 1.17433 0.81400 0.75099 0.51435 0.90960 0.92018 0.80565 0.15978 0.06737 0.23572 1.17438 0.81408 0.75306 0.52432 0.89622 0.94205 0.78506 0.01057 0.14988 0.19962 1.17429 0.81405 0.74763 0.53053 0.91476 0.90995 0.82386 0.22095 0.09873 0.25106 1.17436 0.81398 0.75424 0.53433 0.89691 0.93971 0.79144 0.15190 0.13960 0.23266 1.17436 0.81411 0.75235 0.52450 0.89231 0.94126 0.79320 0.02794 0.16051 0.19949 1.17437 0.81413 0.75403 0.51603 0.90162 0.93249 0.79164 0.14548 -0.00065 0.21541 0.51535 0.29699 0.51128 0.27721 0.51912 0.29205 0.51568 0.26110 0.51220 0.28109 0.51470 0.29158 0.51579 0.28531 0.51560 0.28371 0.51445 0.28924 0.51427 0.29150 0.51631 0.28433 0.51487 0.23435 0.51560 0.27613 0.51143 0.23740 0.50970 0.26961 0.51280 0.27128 0.51063 0.23621 0.51824 0.25472 0.50581 0.23267 0.51972 0.25912 0.52027 0.25923 0.52083 0.25003 0.52411 0.27885 0.51982 0.25727 0.52056 0.24076 0.51980 0.23928 0.52010 0.25072 0.51962 0.25115 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.129435 -0.358511 0.008186 -0.427957 -0.454369 -0.407224 -0.419411 -0.391849 -0.381784 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-0.28915 -0.28867 -0.28590 -0.27415 -0.26670 -0.26199 -0.25487 -0.22946 -0.21485 -0.21269 -0.16352 -0.15114 -0.05534 -0.03222 -0.02871 0.01053 0.04712 0.05738 0.07265 0.08388 0.08835 0.09793 0.10025 0.10664 0.11045 0.11417 0.11844 0.11991 0.12487 0.12741 0.12794 0.13430 0.13761 0.13814 0.14133 0.14512 0.14897 0.15618 0.15841 0.16380 0.16676 0.17394 0.17579 0.17797 0.18521 0.19238 0.19543 0.19871 0.20255 0.20509 0.20765 0.20799 0.21163 0.21939 0.22275 0.23057 0.23363 0.23489 0.24630 0.24769 0.25689 0.26074 0.26264 0.27335 0.27453 0.28165 0.28521 0.29023 0.29553 0.30080 0.30948 0.31178 0.31509 0.31599 0.32638 0.32720 0.33777 0.34287 0.34413 0.34926 0.35409 0.35809 0.36122 0.36576 0.36750 0.37282 0.37778 0.38007 0.38236 0.39152 0.39746 0.39989 0.40136 0.40572 0.41331 0.41616 0.41728 0.42151 0.42612 0.42845 0.43237 0.43757 0.44652 0.44714 0.45289 0.46380 0.47139 0.48117 0.49169 0.49744 0.50290 0.50528 0.51223 0.51852 0.52587 0.53854 0.55655 0.56895 0.57585 0.58028 0.58988 0.59188 0.62161 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264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15933 0.83095 0.81846 0.77899 0.89423 0.88880 1.23807 0.04689 0.02516 0.44168 1.15904 0.83127 0.80817 0.73592 0.95591 0.97073 1.20431 0.11820 0.14060 0.47295 1.17441 0.81411 0.73202 0.54372 0.81732 0.84691 0.90535 -0.00213 -0.00311 0.14194 1.17430 0.81416 0.72369 0.63183 0.88886 0.86740 0.90127 0.12875 0.09621 0.18947 1.17428 0.81417 0.72148 0.64129 0.85450 0.89573 0.91293 0.07739 0.15915 0.19814 1.17430 0.81424 0.72117 0.63658 0.85398 0.89073 0.90922 0.06084 0.15491 0.19030 1.17430 0.81424 0.72166 0.63526 0.88574 0.86541 0.90237 0.15049 0.07788 0.18533 1.17430 0.81428 0.72371 0.62092 0.88198 0.87252 0.89919 0.11772 0.09511 0.18566 1.17434 0.81417 0.73401 0.63721 0.81533 0.92704 0.88709 0.06228 0.18943 0.13370 1.17433 0.81417 0.73354 0.68517 0.95712 0.79929 0.88287 0.25231 0.10359 0.12914 1.17435 0.81416 0.73381 0.64659 0.78491 0.94137 0.90044 0.07200 0.26558 0.13284 1.17451 0.81414 0.76488 0.43067 0.86009 0.80650 0.89758 0.09845 0.14647 -0.00348 1.17439 0.81394 0.76454 0.32445 0.86087 0.91758 0.79044 -0.08279 -0.06580 0.17383 1.17429 0.81382 0.74517 0.49617 0.89504 0.91112 0.81305 -0.10240 -0.12468 0.20660 1.17445 0.81428 0.75300 0.59530 0.86365 0.81354 0.93104 0.19194 0.22533 0.23345 1.17428 0.81415 0.74277 0.52790 0.92317 0.89643 0.82608 0.14083 0.07650 0.28357 1.17437 0.81383 0.75691 0.44362 0.90311 0.92536 0.77283 -0.23977 -0.16728 0.17942 1.17436 0.81403 0.74976 0.53321 0.91986 0.91662 0.78064 0.14583 0.05722 0.25919 1.17441 0.81410 0.75296 0.53745 0.90945 0.93643 0.75870 -0.01893 0.14534 0.23526 1.17432 0.81409 0.74589 0.54736 0.92235 0.90455 0.80475 0.21081 0.09799 0.26647 1.17438 0.81401 0.75304 0.55275 0.91247 0.93249 0.76629 0.13061 0.14756 0.24552 1.17440 0.81414 0.75193 0.53519 0.90184 0.93464 0.77132 0.00780 0.15198 0.23495 1.17441 0.81416 0.75394 0.52581 0.91891 0.92132 0.76723 0.12955 -0.00336 0.24341 0.51407 0.29890 0.51126 0.28862 0.51856 0.29010 0.51730 0.26680 0.51132 0.28488 0.51313 0.29541 0.51490 0.28843 0.51500 0.28720 0.51314 0.29217 0.51335 0.29599 0.51525 0.28715 0.51719 0.24293 0.51594 0.27370 0.51670 0.24449 0.51344 0.27236 0.51337 0.26155 0.51661 0.23453 0.51501 0.27051 0.50295 0.21095 0.51268 0.27092 0.51254 0.27750 0.51794 0.25817 0.52135 0.28888 0.51718 0.26481 0.51612 0.24952 0.51638 0.24802 0.51668 0.25947 0.51638 0.25797 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.122565 -0.397101 0.029462 -0.415943 -0.449037 -0.406272 -0.412676 -0.385397 -0.374592 -0.531523 -0.466062 0.010214 0.328544 0.171809 -0.595990 -0.405671 0.437614 -0.350722 -0.245175 -0.488580 -0.429113 -0.278200 -0.245358 0.187040 0.200123 0.191346 0.215902 0.203798 0.191461 0.196671 0.197798 0.194694 0.190661 0.197595 0.239877 0.210358 0.238807 0.214200 0.225079 0.248859 0.214476 0.286103 0.216398 0.209959 0.223894 0.189771 0.218004 0.234363 0.235598 0.223847 0.225654 0.00000 9.05066329e-01 4.97430994e-01 -1.42443521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3004 1.2643 -0.3621 2.6499 -135.9433 -130.3924 -144.7377 -2.0487 2.8890 0.5293 1.0812 6.6321 -7.7132 -2.0487 2.8890 0.5293 -109.3221 10.9585 -1.9263 -46.9378 -4.7065 -23.0197 -0.6849 -4.7991 7.1223 2.6049 -12833.7912 -2446.7786 -659.5382 93.6210 260.8444 114.2097 -258.1539 32.0110 -208.9148 -2491.7582 -2475.3567 -543.1331 -89.2879 24.4979 55.2535 0 -925.2286086 3.866E-9 1.694E-5 0.8038136,4.9307744,-5.734588,-1.5231738,2.1479309,0.3934958 C01 [X(C21H28N2)] 0.9050663 0.497431 -0.1424435 @ 0.000018163 -0.000041767 0.000015282 -0.000001465 -0.000016141 -0.000055237 0.000006056 0.000002298 -0.000005247 -0.000009465 0.000017948 0.000017377 0.000010975 0.000004045 -0.000000174 -0.000001180 -0.000010119 0.000005735 0.000000140 -0.000020663 -0.000008233 0.000011012 0.000015368 0.000008331 -0.000048627 0.000017517 -0.000009690 -0.000026664 0.000014214 0.000045374 -0.000029696 -0.000007688 0.000030716 0.000021348 -0.000021561 -0.000029637 0.000022649 0.000039672 0.000040221 -0.000005661 -0.000039323 -0.000000950 -0.000042381 0.000034830 -0.000012726 -0.000001937 0.000001815 -0.000011542 0.000046562 0.000018131 0.000006816 -0.000027075 0.000039964 -0.000003703 -0.000007519 -0.000010064 -0.000005929 -0.000001756 -0.000011448 -0.000011820 -0.000024935 0.000028151 -0.000008748 0.000057982 -0.000016233 0.000017662 -0.000023784 -0.000046924 -0.000008276 -0.000002033 -0.000001305 0.000002083 0.000002341 -0.000002738 0.000000342 0.000003343 -0.000005757 0.000000526 0.000002889 0.000005954 0.000001454 -0.000005523 0.000002681 -0.000000093 -0.000000823 0.000001875 0.000005377 0.000006262 0.000002389 0.000008602 -0.000006252 0.000005793 0.000005154 0.000001587 0.000004652 0.000003827 -0.000003382 -0.000007190 0.000011961 -0.000014987 -0.000000365 0.000007392 0.000015556 0.000000633 0.000005895 0.000004303 0.000013919 -0.000005469 0.000012542 -0.000001372 -0.000009583 0.000006718 0.000005222 -0.000012498 -0.000007701 0.000004737 -0.000003613 0.000011730 -0.000002191 -0.000002500 0.000001903 0.000004837 -0.000011407 -0.000005788 -0.000014303 0.000008089 0.000014707 -0.000001488 0.000006923 0.000011121 -0.000006249 -0.000008247 -0.000004511 -0.000012250 -0.000017232 0.000004402 -0.000011778 -0.000001627 0.000007159 0.000004798 -0.000008033 -0.000002556 0.000009384 -0.000001925 0.000008814 -0.000005190 -0.000004708 -0.000014877 -0.000001177 -0.000000414 0.000010314 0.000014457 0.000004117 280.23809999999986 AuxInfo=1/0/N:15,12,8,6,7,23,22,19,21,20,4,5,18,16,11,10,9,17,3,14,13,2,1/E:(4,5)(11,12)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,20.3,21.3/rA:51NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s2s9;s10;s2;s13;s12;s13;s14;s14;s16;s17s19;s17;s18;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s2;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000233666 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:15,12,8,6,7,23,22,19,21,20,4,5,18,16,11,10,9,17,3,14,13,2,1/E:(4,5)(11,12)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,20.3,21.3/rA:51NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s2s9;s10;s2;s13;s12;s13;s14;s14;s16;s17s19;s17;s18;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s2;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11511.inp" -scrdir="/scratch/" chk=000233666-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 000233666 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000380 0.000071 0.060330 0.024247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.074544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.8948590104 286 664 286 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H28N2 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 0 280.23809999999986 AuxInfo=1/0/N:15,12,8,6,7,23,22,19,21,20,4,5,18,16,11,10,9,17,3,14,13,2,1/E:(4,5)(11,12)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,18.3,20.3,21.3/rA:51NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s1;s2s9;s10;s2;s13;s12;s13;s14;s14;s16;s17s19;s17;s18;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s2;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5015865 0.1012494 0.0882902 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= 18915 NPrTT= 94962 LenC2= 15568 LenP2D= 47809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 269 270 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -924.813899038682 -924.941711890647 -0.127812851965 -925.180872654971 -0.239160764324 -925.174829610501 0.006043044469 -925.225931220902 -0.051101610401 -925.228025100418 -0.002093879516 -925.228092809325 -0.000067708907 -925.228163095053 -0.000070285728 -925.228453237782 -0.000290142729 -925.228452764706 0.000000473076 -925.228454093718 -0.000001329012 -925.228454224357 -0.000000130639 -925.228454265616 -0.000000041259 -925.228454268003 -0.000000002387 -925.228454268160 -0.000000000158 -925.228454268248 -0.000000000087 -925.228454268278 -0.000000000030 -925.228454268 17 9.202212962187e+02 -5.777169312861e+03 2.116824703363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037094. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 6.16D+02 1.23D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.72D+02 2.69D+00. 153 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.81D-01 7.83D-02. 153 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.63D-04 1.09D-03. 77 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.77D-08 1.56D-05. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 3.02D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.80D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 694 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.924 13.659 260.555 -21.866 -15.449 155.710 539.351 24.816 515.510 -59.368 -52.694 280.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5824.900S 2017-12-19T09:48:31.000+01:00 -14.01048 -13.98638 -9.94362 -9.92747 -9.92307 -9.92301 -9.91822 -9.90938 -9.90683 -9.90466 -9.90451 -9.90074 -9.89958 -9.89764 -9.89508 -9.89500 -9.88995 -9.88874 -9.88815 -9.88789 -9.88736 -9.88586 -9.88358 -0.85549 -0.83276 -0.77845 -0.74382 -0.73261 -0.70729 -0.69339 -0.67043 -0.66485 -0.66255 -0.65126 -0.63386 -0.59970 -0.56547 -0.55636 -0.54765 -0.54217 -0.52300 -0.51892 -0.49936 -0.48584 -0.48367 -0.45451 -0.44985 -0.44037 -0.42812 -0.41632 -0.41074 -0.40329 -0.39890 -0.38795 -0.38380 -0.38042 -0.37939 -0.37785 -0.37284 -0.36211 -0.35795 -0.34862 -0.34088 -0.33845 -0.32904 -0.32336 -0.31906 -0.31765 -0.31077 -0.30160 -0.30079 -0.29441 -0.28915 -0.28867 -0.28590 -0.27416 -0.26670 -0.26199 -0.25487 -0.22945 -0.21486 -0.21270 -0.16352 -0.15113 -0.05534 -0.03222 -0.02870 0.01052 0.04713 0.05738 0.07265 0.08390 0.08837 0.09792 0.10025 0.10663 0.11046 0.11418 0.11844 0.11992 0.12487 0.12741 0.12794 0.13430 0.13761 0.13814 0.14133 0.14512 0.14897 0.15618 0.15842 0.16380 0.16676 0.17394 0.17579 0.17799 0.18521 0.19239 0.19543 0.19870 0.20256 0.20508 0.20765 0.20799 0.21163 0.21939 0.22275 0.23056 0.23362 0.23489 0.24631 0.24768 0.25690 0.26074 0.26265 0.27332 0.27453 0.28164 0.28523 0.29025 0.29553 0.30080 0.30947 0.31179 0.31508 0.31598 0.32638 0.32723 0.33777 0.34289 0.34415 0.34924 0.35409 0.35810 0.36123 0.36578 0.36753 0.37282 0.37780 0.38008 0.38236 0.39150 0.39746 0.39992 0.40137 0.40572 0.41337 0.41619 0.41730 0.42154 0.42613 0.42850 0.43238 0.43759 0.44651 0.44715 0.45289 0.46381 0.47139 0.48117 0.49169 0.49745 0.50291 0.50530 0.51223 0.51851 0.52588 0.53855 0.55657 0.56895 0.57586 0.58030 0.58990 0.59193 0.62162 0.62458 0.63260 0.64656 0.65448 0.66424 0.68764 0.70347 0.71234 0.72327 0.72709 0.75371 0.78355 0.80791 0.80928 0.82269 0.85083 0.85590 0.87466 0.89172 0.90542 0.91138 0.92347 0.93556 0.95006 0.95171 0.95885 0.96747 0.97337 0.98006 0.99563 1.00304 1.00537 1.02293 1.03468 1.05128 1.06062 1.07041 1.09423 1.10496 1.11846 1.12779 1.13188 1.14622 1.15295 1.15920 1.16884 1.17353 1.18856 1.19674 1.20842 1.22315 1.23535 1.24194 1.24705 1.26366 1.27231 1.29630 1.32712 1.33426 1.37428 1.37842 1.41770 1.43223 1.45519 1.47926 1.48568 1.59352 1.64258 22.27439 22.40156 22.47851 22.48909 22.53563 22.57912 22.58215 22.58668 22.61129 22.62322 22.63366 22.66041 22.66925 22.67276 22.68033 22.69051 22.70108 22.71084 22.73259 22.77771 22.80299 31.54743 31.57450 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.122464 -0.397072 0.028961 -0.415845 -0.448588 -0.405853 -0.412656 -0.385729 -0.374495 -0.531525 -0.465723 0.010383 0.328479 0.171769 -0.596035 -0.405710 0.437637 -0.350718 -0.245097 -0.488654 -0.429098 -0.278144 -0.245363 0.187082 0.200106 0.191322 0.215839 0.203672 0.191322 0.196607 0.197828 0.194662 0.190680 0.197631 0.239837 0.210312 0.238793 0.214149 0.224999 0.248769 0.214428 0.286090 0.216386 0.209968 0.223915 0.189765 0.217950 0.234373 0.235596 0.223809 0.225655 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 N N C C C C C C C C C C C C C C C C C C C C C -0.122464 -0.110983 0.216043 -0.024418 -0.029076 -0.017924 -0.020167 0.002582 0.075654 -0.078583 0.008045 0.224810 0.328479 0.171769 -0.169682 -0.181795 0.437637 -0.160953 -0.027148 -0.254281 -0.193502 -0.054335 -0.019709 0.00000 8.90513656e-01 -4.78605558e-01 2.55137754e-01 3.30923896e+02 1.36585656e+01 2.60555496e+02 -2.18662855e+01 -1.54487335e+01 1.55709764e+02 -5.3264 -2.5386 -0.0005 -0.0004 0.0009 7.1834 14.7557 17.7915 23.6870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6610 17.7239 23.4010 44.4709 64.3896 70.8804 77.7957 97.1998 102.4019 153.4888 174.0593 184.7680 220.9160 232.3241 240.2508 252.8392 283.6683 309.8702 329.2593 337.5887 359.7590 378.7778 388.6471 423.8580 428.6914 436.8554 451.6943 475.0029 481.1248 486.9483 508.9731 530.4460 567.5832 574.3832 612.6371 647.4332 652.9764 705.8779 728.6559 767.0266 772.5508 778.8768 784.5325 787.1212 793.0253 836.4066 846.8950 854.0256 859.2658 873.6233 885.5583 892.4509 901.1831 922.3286 930.0124 941.4177 944.4565 963.1602 983.9598 985.5023 994.5851 1002.8249 1019.5595 1037.1072 1041.3756 1050.6707 1059.2299 1076.8137 1079.9815 1089.7911 1113.5719 1118.6280 1142.7934 1146.4333 1151.8409 1166.8589 1179.0368 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