Gaussian 09 GINC-KIMIK2133 CBGUSER 000037814 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.24819999999977 0 1 AuxInfo=1/0/N:21,24,25,22,23,11,19,20,18,14,9,16,8,12,13,17,5,10,7,6,15,4,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51ONNC3C3C3C3CCC3CCC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s5;s4;s8;s1s9;s7;s6;s1s10;s3s11;s13;s14s17;s10;s15;s17;s19;s20s22;s3;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-845.inp" -scrdir="/scratch/" chk=000037814.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037814 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 24 24 24 25 25 25 12 15 4 6 8 16 24 25 5 10 7 9 7 14 13 11 26 27 12 28 29 15 19 16 30 31 32 33 17 34 18 35 20 36 37 18 21 38 22 39 23 40 41 42 43 23 44 45 46 47 48 49 50 51 1.4293 1.3723 1.3814 1.3723 1.4538 1.4581 1.464 1.464 1.3934 1.4783 1.4342 1.4954 1.3898 1.3996 1.4114 1.5284 1.0986 1.0925 1.5183 1.0972 1.0963 1.4085 1.409 1.5273 1.0951 1.0961 1.0959 1.0989 1.3996 1.0868 1.3972 1.0843 1.4025 1.0971 1.0981 1.3924 1.4926 1.0878 1.3985 1.0667 1.3904 1.0873 1.0953 1.0945 1.0954 1.3887 1.0864 1.0857 1.0958 1.0961 1.0957 1.0972 1.0963 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 4 4 6 16 16 24 2 2 5 4 4 7 2 2 7 5 5 6 2 2 2 11 11 26 5 5 5 12 12 28 4 4 15 8 8 8 16 16 30 1 1 1 9 9 32 7 7 17 6 6 18 1 1 10 3 3 3 11 11 36 13 13 18 14 14 17 10 10 22 15 15 23 17 17 17 41 41 42 19 19 23 20 20 22 3 3 3 46 46 47 3 3 3 49 49 50 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 6 8 8 24 25 25 5 10 10 7 9 9 7 14 14 6 13 13 11 26 27 26 27 27 12 28 29 28 29 29 15 19 19 16 30 31 30 31 31 9 32 33 32 33 33 17 34 34 18 35 35 10 20 20 11 36 37 36 37 37 18 21 21 17 38 38 22 39 39 23 40 40 41 42 43 42 43 43 23 44 44 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51 112.8027 111.6644 128.4779 118.6426 110.6169 110.6182 110.2813 106.0907 122.704 131.1979 107.9823 127.4864 124.5276 106.9315 130.0939 122.974 107.3297 134.2228 118.4469 112.1144 107.6505 110.7025 108.8233 115.3135 101.43 113.1865 108.0789 109.2952 109.6864 108.6935 107.762 122.711 120.1382 117.1399 111.0358 113.9471 105.6247 111.4346 109.9779 104.3987 109.5158 106.5231 112.3815 108.897 112.6812 106.5619 119.4092 120.0852 120.5055 117.5609 122.7546 119.6833 124.4731 114.4099 121.0642 110.3355 109.459 111.1756 108.7409 109.7308 107.3193 120.6853 119.5711 119.7435 120.9234 118.7432 120.3333 121.624 126.156 111.9216 120.4465 120.2485 119.2986 111.1581 110.0441 111.1684 108.6944 106.9611 108.7137 120.1292 119.9663 119.8981 119.5357 120.2124 120.2494 110.5361 112.1846 110.612 108.3611 106.5416 108.406 110.2756 112.6257 111.953 107.4148 104.5401 109.6283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 6 6 8 8 4 4 8 8 4 4 4 6 6 6 24 24 24 25 25 25 16 16 16 25 25 25 16 16 16 24 24 24 2 2 10 10 2 2 5 5 4 4 9 9 4 4 4 7 7 7 2 2 14 14 2 2 7 7 5 5 6 6 2 2 2 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 19 19 4 4 15 15 8 8 8 30 30 30 31 31 31 7 7 34 34 6 6 35 35 1 1 10 10 13 13 21 21 13 13 13 18 18 18 10 10 39 39 15 15 40 40 19 19 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 12 12 12 15 15 4 4 4 4 6 6 6 6 8 8 8 8 8 8 16 16 16 16 16 16 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 14 14 14 14 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 32 33 10 20 5 10 5 10 7 14 7 14 11 26 27 11 26 27 11 36 37 11 36 37 46 47 48 46 47 48 49 50 51 49 50 51 7 9 7 9 15 19 15 19 6 13 6 13 12 28 29 12 28 29 5 13 5 13 18 35 18 35 17 34 17 34 16 30 31 16 30 31 16 30 31 1 32 33 1 32 33 1 32 33 1 20 1 20 22 39 22 39 3 36 37 3 36 37 3 36 37 18 21 18 21 17 38 17 38 23 40 23 40 14 38 14 38 41 42 43 41 42 43 23 44 23 44 22 45 22 45 20 45 20 45 -96.5995 145.784 29.4432 53.9207 -128.7038 -0.39 -179.5045 166.6604 -12.4542 0.3399 -179.9455 -168.1293 11.5852 103.7237 -136.6215 -26.5882 -90.0038 29.651 139.6843 178.5963 -61.7771 56.6122 56.1004 175.727 -65.8836 58.5504 -62.5158 176.3072 -178.7573 60.1765 -61.0005 169.7912 49.8155 -74.2661 47.0997 -72.876 163.0424 0.2811 -179.0349 179.2909 -0.0252 164.4538 -14.3069 -14.4154 166.8238 -0.0844 -179.8035 179.2568 -0.4623 -17.3967 104.2935 -138.687 163.393 -74.9168 42.1026 -0.1492 179.6218 -179.8889 -0.1179 -179.6886 0.7013 -0.0141 -179.6242 179.8651 -0.0095 0.1701 -179.7046 -179.5194 -52.706 61.2941 61.5141 -171.6725 -57.6724 -51.6172 75.1962 -170.8036 68.1322 -175.7477 -57.739 -52.6515 63.4686 -178.5227 -170.239 -54.1189 63.8898 1.3433 -175.8666 -179.8611 2.9291 177.2401 -9.5535 -1.5882 171.6182 -179.1211 60.8188 -56.2883 52.6961 -67.3639 175.529 -62.5793 177.3606 60.2535 -0.0947 179.9812 179.7794 -0.1447 0.0944 179.9946 179.717 -0.3828 -179.9309 0.9934 -2.4566 178.4676 -0.0406 -179.9392 179.8834 -0.0152 -30.4069 90.0609 -149.4403 149.6682 -89.8639 30.6348 -0.2666 178.8109 -174.3572 4.7202 0.5085 -178.9194 179.593 0.1651 0.8318 -179.7405 -178.2462 1.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 306 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= 20503 NPrTT= 103888 LenC2= 17547 LenP2D= 54071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.31D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00122 0.00287 0.00429 0.00622 0.00852 0.00900 0.01223 0.01329 0.01581 0.01627 0.01669 0.01773 0.01899 0.01948 0.01988 0.02005 0.02056 0.02081 0.02101 0.02114 0.02122 0.02138 0.02155 0.02167 0.02183 0.02207 0.02224 0.02386 0.02454 0.02597 0.03709 0.03760 0.03908 0.04301 0.04828 0.04887 0.05421 0.05482 0.05547 0.05650 0.06624 0.07075 0.07099 0.07169 0.07277 0.07485 0.07537 0.08063 0.09295 0.09511 0.09746 0.09776 0.11739 0.12159 0.12974 0.13107 0.13497 0.14970 0.15718 0.15983 0.15985 0.15988 0.15998 0.16000 0.16005 0.16009 0.16014 0.16018 0.16038 0.16061 0.16079 0.16213 0.16290 0.16401 0.17964 0.18900 0.20553 0.21766 0.21967 0.22359 0.22499 0.22577 0.23462 0.23529 0.24175 0.24605 0.24666 0.24873 0.25071 0.25648 0.26448 0.28677 0.29721 0.30168 0.31368 0.32088 0.33348 0.33585 0.33816 0.33866 0.33955 0.34006 0.34016 0.34037 0.34087 0.34116 0.34137 0.34160 0.34173 0.34197 0.34208 0.34276 0.34310 0.34440 0.34608 0.34904 0.35101 0.35117 0.35214 0.35240 0.35349 0.35478 0.36300 0.36671 0.37065 0.37588 0.37796 0.37881 0.38943 0.39332 0.40067 0.41159 0.41488 0.42684 0.44179 0.44486 0.44941 0.45519 0.45886 0.46187 0.46372 0.47088 0.47903 0.48895 0.50501 0.63758 RFO step: Lambda=-7.46933256D-08. 1 2 3 0.00172310 0.00000201 0.00000000 0.00000101 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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2.10025 2.70949 2.70147 2.91519 2.08974 2.08823 2.08497 2.09275 2.66460 2.07266 2.66091 2.06914 2.66699 2.09488 2.12516 2.70735 2.87303 2.07355 2.66169 2.06453 2.66473 2.06841 2.08602 2.09132 2.09190 2.67253 2.06968 2.06960 2.08766 2.11739 2.08765 2.08705 2.11865 2.08397 1.99063 1.89239 2.24473 2.10679 1.94861 1.97754 1.94780 1.88671 2.12684 2.26961 1.87995 2.26392 2.13836 1.89072 2.27383 2.11790 1.87482 2.32002 2.08816 1.98929 1.87753 1.89943 1.90371 1.92670 1.86236 2.00621 1.89704 1.92472 1.89426 1.88457 1.85057 2.13450 2.12484 2.02365 1.93551 1.93434 1.90214 1.89335 1.93555 1.86177 1.94777 1.83059 1.90037 1.93142 1.94366 1.90629 2.09172 2.10102 2.09039 2.05520 2.12925 2.09872 2.13937 2.02114 2.12264 1.97473 1.87157 1.94806 1.89808 1.90576 1.86129 2.07937 2.11513 2.08868 2.13361 2.07853 2.07104 2.13602 2.07715 2.06940 2.10488 2.05412 2.12390 1.94463 1.94542 1.94561 1.87870 1.87758 1.86816 2.09459 2.08704 2.10153 2.07770 2.09738 2.10730 1.91498 1.98003 1.91316 1.88505 1.88503 1.88301 1.90740 1.97358 1.92869 1.88441 1.87862 1.88830 -1.62975 2.56145 0.52282 0.94840 -2.18451 -0.00868 3.12513 2.83174 -0.31763 -0.00272 3.09731 -2.87134 0.22869 2.02650 -2.14365 -0.13215 -1.44858 0.66446 2.67596 -2.93947 -0.84665 1.18586 1.12664 -3.06373 -1.03122 0.98692 -1.12300 3.05419 -3.06317 1.11010 -0.99590 -3.12916 1.05458 -1.06502 0.93652 -1.16292 3.00067 0.01649 -3.07838 -3.11647 0.07184 2.66041 -0.45867 -0.49085 2.67326 -0.01810 -3.13832 3.08088 -0.03935 -0.14569 1.98073 -2.28075 3.04869 -1.10807 0.91363 0.01281 3.13639 -3.09167 0.03192 -3.12129 0.02587 -0.02590 3.12126 3.10265 -0.02864 -0.01548 3.13642 3.03423 -1.14497 0.89875 0.93583 3.03981 -1.19965 -1.10513 0.99886 3.04258 0.97685 3.00834 -1.15093 -1.15108 0.88041 3.00432 3.13340 -1.11830 1.00561 0.15111 -2.99965 -3.01177 0.12065 3.02316 -0.15669 -0.09726 3.00607 2.95622 0.87865 -1.14603 0.82810 -1.24948 3.00903 -1.21104 2.99457 0.96989 -0.00551 3.13954 3.12583 -0.01229 0.00424 -3.13492 3.14036 0.00120 3.07785 -0.03883 -0.05517 3.11135 0.01142 -3.13260 -3.13359 0.00558 0.03591 2.13498 -2.06187 -3.10220 -1.00312 1.08321 0.00735 3.14031 -3.09615 0.03681 -0.04040 -3.13901 3.07526 -0.02335 0.06385 -3.12097 -3.06903 0.02933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.006258 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.840305e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 24 24 24 25 25 25 12 15 4 6 8 16 24 25 5 10 7 9 7 14 13 11 26 27 12 28 29 15 19 16 30 31 32 33 17 34 18 35 20 36 37 18 21 38 22 39 23 40 41 42 43 23 44 45 46 47 48 49 50 51 1.488 1.4116 1.4363 1.4019 1.4775 1.4817 1.4781 1.4774 1.412 1.476 1.4437 1.5072 1.4322 1.4139 1.421 1.5473 1.1092 1.1022 1.5275 1.1089 1.1114 1.4338 1.4295 1.5427 1.1058 1.1051 1.1033 1.1075 1.4101 1.0968 1.4081 1.0949 1.4113 1.1086 1.1246 1.4327 1.5204 1.0973 1.4085 1.0925 1.4101 1.0946 1.1039 1.1067 1.107 1.4143 1.0952 1.0952 1.1047 1.1205 1.1048 1.1044 1.1212 1.1028 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 4 4 6 16 16 24 2 2 5 4 4 7 2 2 7 5 5 6 2 2 2 11 11 26 5 5 5 12 12 28 4 4 15 8 8 8 16 16 30 1 1 1 9 9 32 7 7 17 6 6 18 1 1 10 3 3 3 11 11 36 13 13 18 14 14 17 10 10 22 15 15 23 17 17 17 41 41 42 19 19 23 20 20 22 3 3 3 46 46 47 3 3 3 49 49 50 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 6 8 8 24 25 25 5 10 10 7 9 9 7 14 14 6 13 13 11 26 27 26 27 27 12 28 29 28 29 29 15 19 19 16 30 31 30 31 31 9 32 33 32 33 33 17 34 34 18 35 35 10 20 20 11 36 37 36 37 37 18 21 21 17 38 38 22 39 39 23 40 40 41 42 43 42 43 43 23 44 44 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51 114.0663 108.4235 128.6098 120.6982 111.6591 113.3064 111.6033 108.1019 121.856 130.04 107.7131 129.7075 122.5247 108.3286 130.2855 121.3435 107.4226 132.9226 119.6441 113.9831 107.568 108.8284 109.0709 110.3987 106.7041 114.9517 108.6938 110.2821 108.527 107.9772 106.027 122.3076 121.7314 115.9497 110.9019 110.8406 108.9867 108.4703 110.8943 106.6678 111.6031 104.8848 108.8839 110.6613 111.3606 109.2216 119.8484 120.3752 119.7737 117.7568 121.9963 120.2461 122.5821 115.8021 121.6139 113.1356 107.2344 111.618 108.7585 109.191 106.644 119.1377 121.1768 119.6851 122.2459 119.0913 118.6627 122.3858 119.0065 118.5725 120.6039 117.6925 121.6877 111.4117 111.4667 111.4838 107.6423 107.5652 107.045 120.0088 119.5804 120.4089 119.0434 120.1696 120.7401 109.7236 113.4482 109.616 108.0065 108.003 107.8839 109.2872 113.0775 110.5054 107.9669 107.6376 108.1922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 15 15 15 12 12 6 6 8 8 4 4 8 8 4 4 4 6 6 6 24 24 24 25 25 25 16 16 16 25 25 25 16 16 16 24 24 24 2 2 10 10 2 2 5 5 4 4 9 9 4 4 4 7 7 7 2 2 14 14 2 2 7 7 5 5 6 6 2 2 2 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 19 19 4 4 15 15 8 8 8 30 30 30 31 31 31 7 7 34 34 6 6 35 35 1 1 10 10 13 13 21 21 13 13 13 18 18 18 10 10 39 39 15 15 40 40 19 19 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 12 12 12 15 15 4 4 4 4 6 6 6 6 8 8 8 8 8 8 16 16 16 16 16 16 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 14 14 14 14 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 32 33 10 20 5 10 5 10 7 14 7 14 11 26 27 11 26 27 11 36 37 11 36 37 46 47 48 46 47 48 49 50 51 49 50 51 7 9 7 9 15 19 15 19 6 13 6 13 12 28 29 12 28 29 5 13 5 13 18 35 18 35 17 34 17 34 16 30 31 16 30 31 16 30 31 1 32 33 1 32 33 1 32 33 1 20 1 20 22 39 22 39 3 36 37 3 36 37 3 36 37 18 21 18 21 17 38 17 38 23 40 23 40 14 38 14 38 41 42 43 41 42 43 23 44 23 44 22 45 22 45 20 45 20 -93.3581 146.7788 29.9741 54.3217 -125.1761 -0.4909 179.0307 162.1835 -18.2948 -0.1611 177.4451 -164.4594 13.1468 116.1567 -122.7819 -7.5367 -83.026 38.0355 153.2806 -168.3554 -48.4422 68.014 64.6009 -175.4859 -59.0298 56.5398 -64.3543 174.986 -175.4992 63.6067 -57.053 -179.2422 60.4704 -60.9737 53.6848 -66.6026 171.9533 0.94 -176.3732 -178.5293 4.1575 152.4887 -26.2388 -28.1052 153.1673 -1.0353 -179.8021 176.5134 -2.2534 -8.418 113.4129 -130.7525 174.6178 -63.5513 52.2834 0.736 179.697 -177.1261 1.8349 -178.8296 1.4876 -1.4904 178.8268 177.757 -1.6431 -0.8891 179.7107 173.7183 -65.7342 51.3653 53.4969 174.0444 -68.8561 -63.4413 57.1062 174.2057 56.0053 172.4032 -65.9092 -65.9159 50.482 172.1696 179.5733 -64.0289 57.6588 8.6414 -171.8895 -172.5622 6.9068 173.2315 -8.9592 -5.5724 172.2369 169.4057 50.3686 -65.6396 47.4627 -71.5744 172.4174 -69.3578 171.6051 55.5969 -0.3171 179.8836 179.0867 -0.7125 0.2463 -179.6285 179.9349 0.0601 176.3495 -2.2235 -3.1535 178.2734 0.6543 -179.4704 -179.5433 0.332 2.1406 122.4063 -118.0385 -177.6576 -57.3919 62.1633 0.4245 179.9312 -177.3939 2.1128 -2.3171 -179.8459 176.198 -1.3307 3.6559 -178.8299 -175.8466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 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0.00014 0.00024 0.00027 0.00001 0.00000 0.00007 0.00007 0.00001 -0.00006 0.00001 -0.00004 -0.00225 -0.00530 -0.00014 0.00088 0.00353 -0.00254 -0.00147 -0.00151 -0.00022 -0.00080 -0.00118 0.00377 -0.00131 0.00102 0.00855 -0.00767 -0.01210 -0.00923 -0.02322 -0.00591 0.00601 0.00454 -0.01008 0.01945 0.00965 0.00227 0.04099 -0.00443 -0.00371 0.03234 0.01219 0.02617 0.00370 -0.01437 0.00608 0.01015 -0.01210 -0.03548 0.00050 0.00578 -0.00666 0.08147 -0.02647 0.03916 -0.03049 -0.02215 -0.08175 -0.00889 0.03367 -0.08254 -0.01888 -0.00576 -0.03046 0.06315 -0.01132 0.02387 0.00130 -0.00131 0.00571 0.00000 -0.00004 -0.00715 -0.07642 -0.03409 0.00088 0.00023 0.00698 0.00401 -0.04256 -0.22767 0.27669 -0.06808 -0.32581 0.01510 -0.35567 0.51454 0.39751 -0.24871 0.28285 -0.21389 0.10381 -0.16541 -0.16860 0.43533 -0.59888 -0.55228 0.20263 0.55091 0.27808 0.09249 0.30887 -0.05101 -0.22407 -0.05388 0.09141 -0.01399 -0.14310 -0.19323 -0.13903 0.07834 -0.08043 0.18398 0.39526 0.26083 -0.60418 -0.23354 0.38441 0.24010 0.57168 -0.04533 0.27230 0.17538 -0.29973 -0.22020 0.33698 -0.40130 0.36933 0.14562 -0.23015 -0.15863 -0.27034 0.04778 0.16006 0.13106 0.12071 -0.00201 0.23034 0.84402 -0.98725 0.56217 -0.23160 -0.35801 -0.20712 0.86534 -0.08762 -0.45233 -0.04696 0.40913 -0.41316 0.07487 0.28709 0.18149 -0.16038 -0.18282 0.34347 0.06495 -0.09802 0.06045 0.08312 0.31052 -0.01608 0.02978 -0.27356 -0.27177 0.34872 -0.00204 -0.50310 0.01584 -0.27061 0.17087 0.09579 0.12226 0.17658 0.02429 0.00440 -0.23158 -0.22633 -0.18031 0.03834 0.15283 0.16539 0.32841 0.05367 0.10240 0.08470 -0.11880 -0.03835 0.08271 -0.11853 -0.04540 -0.08256 0.00515 0.05513 0.01918 -0.02556 0.19720 0.12020 -0.26124 -0.16541 0.12285 -0.01820 0.15782 -0.15939 0.18157 -0.87054 0.44597 -0.08705 -0.98385 -0.10732 0.06832 0.73407 0.09447 -0.20437 0.47113 0.41424 0.07662 -0.19636 -0.21329 0.01535 0.00034 0.16873 -0.02289 -0.67641 0.13098 -0.26526 0.71094 -0.62890 0.72956 -0.59511 -0.62177 0.12564 -0.38243 -1.03091 0.20598 -0.41252 -1.16761 0.32144 -0.86382 -0.36601 0.16060 0.55802 -0.19140 -0.19598 0.09392 0.41485 0.78268 0.70742 0.23613 -0.01802 0.23484 0.18482 0.46605 0.70478 0.45289 -0.11364 0.01549 0.25281 -0.04664 0.26694 0.19092 0.00735 -0.00517 -0.00516 0.03051 -0.08238 -0.01640 -0.05747 -0.06323 0.07135 0.06639 -0.00921 -0.08668 0.02055 0.00736 -0.01246 0.00069 -0.00367 -0.00043 0.00157 -0.00469 -0.00171 -0.00040 0.00825 0.02832 0.00249 0.00007 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.5239 -1.8137 0.2101 2.3782 -135.8355 -140.3127 -152.6017 -4.0072 -8.0990 5.2593 7.0812 2.6039 -9.6851 -4.0072 -8.0990 5.2593 -38.0311 25.4555 -0.7815 19.2635 2.3979 -3.9140 -14.6151 12.2955 10.8868 -13.5580 -6678.7815 -6107.1335 -427.8450 2.9170 -76.8204 168.3049 25.1351 19.0835 -1.9998 -2066.1786 -1275.2985 -1182.0597 2.2654 -6.5307 -20.3923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:21,24,25,22,23,11,19,20,18,14,9,16,8,12,13,17,5,10,7,6,15,4,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51ONNC3C3C3C3CCC3CCC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s5;s4;s8;s1s9;s7;s6;s1s10;s3s11;s13;s14s17;s10;s15;s17;s19;s20s22;s3;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2083770 0.1773935 0.0987107 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= 289 290 290 290 290 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 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= 20503 NPrTT= 103888 LenC2= 17339 LenP2D= 53112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.81D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 290 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.79755649906 -1036.92035222108 -0.122795722023 -1037.13137135483 -0.211019133745 -1036.48059116933 0.650780185497 -1037.14858641373 -0.667995244401 -1037.22353168494 -0.074945271215 -1037.22420128115 -0.000669596205 -1037.22433214699 -0.000130865841 -1037.22434439464 -0.000012247649 -1037.22434875890 -0.000004364258 -1037.22468243013 -0.000333671231 -1037.22468318615 -0.000000756020 -1037.22468295307 0.000000233081 -1037.22468325230 -0.000000299236 -1037.22468325824 -0.000000005937 -1037.22468325892 -0.000000000683 -1037.22468325887 0.000000000050 -1037.22468325899 -0.000000000113 -1037.22468326 18 1.033664764925e+03 -6.740298222912e+03 2.505239239766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896785. IVT= 296492 IEndB= 296492 NGot= 4160749568 MDV= 3113761696 LenX= 3113761696 LenY= 3113670051 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99556586e-01 -7.13567691e-01 8.26609512e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006103591 0.013039699 -0.008823130 0.038819982 -0.016966495 -0.015273167 0.007231562 -0.000611304 0.006295128 -0.002512974 0.021442701 0.001944092 -0.015142981 0.010007204 0.005642405 0.013033779 -0.012627836 -0.002214377 -0.029311943 0.010174379 0.006636420 0.002146990 -0.002948337 -0.007724714 0.003332439 -0.008465959 0.004502099 -0.008902925 -0.027518830 0.001684814 -0.003729984 -0.007223217 -0.008495074 -0.030291768 -0.005622013 0.011966678 0.000668495 0.006815147 0.001886613 0.003653868 -0.005133272 -0.002682311 0.018210740 0.016155047 -0.011912394 -0.005767293 0.013245061 0.011239647 -0.019567499 0.010079973 0.007828370 0.020936536 -0.007995742 -0.005810156 0.016590381 0.018650694 0.006106167 -0.000862950 0.005928900 0.000156332 -0.005951248 -0.004505289 0.003417206 0.006128689 -0.005431064 0.000281336 0.007280181 0.013597188 -0.003518908 0.007194221 0.006741369 0.005089880 0.006288876 -0.001590106 0.016556002 -0.002280789 -0.008010764 -0.001236447 0.005333960 0.008072374 0.002511296 -0.006445535 0.005543023 -0.002764667 -0.007296737 -0.002245918 0.005044164 0.002829180 0.007082839 0.001390469 -0.002150987 -0.004994204 0.002208767 -0.004462119 0.005636267 0.000250766 0.006169757 -0.003290126 0.001728954 -0.006509544 0.001519277 0.001820325 0.006677044 -0.002362862 -0.001419165 0.005140905 0.004994910 -0.003073365 -0.003848980 -0.010069585 -0.012469179 -0.001402696 -0.005793393 -0.000107941 -0.002862246 -0.016220221 0.001731920 -0.006571730 0.002179349 0.000408052 -0.005643450 0.002413382 0.001877127 -0.006738191 -0.002952879 -0.005464848 -0.000198574 -0.006648959 -0.000207494 0.005862403 -0.002065513 0.000507789 0.003497174 0.006003959 -0.000512173 0.000909994 0.005240536 -0.003700835 0.000543423 -0.010811942 -0.010736420 0.002477462 -0.002760802 0.004578471 0.006187914 -0.001673615 0.000899601 -0.006822957 -0.010160504 -0.008531761 -0.005766264 0.002137472 0.000487637 0.038819982 0.009141140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.25525779859 -1037.25529338789 -0.000035589297 -1037.25545353961 -0.000160151727 -1037.25545265385 0.000000885761 -1037.25545451028 -0.000001856421 -1037.25545461036 -0.000000100083 -1037.25545466041 -0.000000050055 -1037.25545466138 -0.000000000967 -1037.25545466151 -0.000000000128 -1037.25545466158 -0.000000000076 -1037.25545466 10 1.031904794039e+03 -6.650250207798e+03 2.461384061183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896785. IVT= 296492 IEndB= 296492 NGot= 4160749568 MDV= 3113761696 LenX= 3113761696 LenY= 3113670051 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774846 -14.037910 -13.991550 -9.958385 -9.948608 -9.939079 -9.938714 -9.925920 -9.923938 -9.923428 -9.911391 -9.910451 -9.906205 -9.906112 -9.903180 -9.902770 -9.902141 -9.902050 -9.900175 -9.899194 -9.898039 -9.894261 -9.893864 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1.591313 1.478869 1.539472 1.459291 1.375982 1.554213 1.513372 1.374916 1.264923 1.361718 1.280825 1.137117 1.251169 1.183882 1.273632 1.235546 1.326820 1.237631 1.266711 1.295992 1.330952 1.168363 1.244441 1.290224 0.984863 1.225287 1.298525 1.132320 1.238099 1.258433 1.203504 1.240487 1.132662 1.445075 1.294515 1.239957 1.414454 1.414627 1.448647 1.204022 1.577090 1.554572 1.170984 1.752972 1.441005 1.156561 1.685374 1.449395 1.385928 1.648389 1.464612 1.494515 1.488810 1.543565 1.632012 1.940935 1.105965 1.359410 1.586411 1.158382 1.203502 1.233025 1.253160 1.324400 1.490608 1.158015 1.219582 1.480241 1.479008 1.255912 1.254338 1.193371 1.210299 1.260080 1.133293 1.300842 1.416865 1.094960 1.186118 1.110908 1.482539 1.397065 1.396404 1.140099 1.246466 1.125959 1.057869 1.361283 1.593319 1.408612 1.784273 1.468892 1.315748 1.457129 1.456462 1.655555 1.522697 1.321605 1.299238 1.263193 1.650384 1.491234 1.461692 1.360696 1.521666 1.252460 1.554781 1.560881 1.419598 1.460002 1.411548 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2.843508 2.873743 2.683529 2.986337 2.839668 2.842611 2.949157 2.896427 2.923575 3.185102 3.327640 3.201473 3.275853 3.915066 5.385776 57.410618 57.408883 57.399945 57.412212 57.403989 57.399312 57.409394 57.405793 57.397939 57.406166 57.400476 57.400072 57.399627 57.391080 57.384191 57.398933 57.399821 57.396764 57.400475 57.385329 57.388634 57.387308 80.072098 80.070918 105.842136 1.031904794039D+03 PT10739S Sat May 6 16:56:18 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13224 0.85944 0.93941 0.89572 1.02352 1.29834 1.14892 0.18107 0.42202 0.33540 1.15907 0.83100 0.81854 0.71280 1.00424 0.98637 1.13941 0.11961 0.06394 0.36961 1.15939 0.83088 0.83656 0.72522 0.91183 1.06405 1.04614 0.03768 0.20900 0.21036 1.17425 0.81377 0.74989 0.38611 0.92546 0.83511 0.85533 -0.01726 -0.05021 0.20719 1.17421 0.81380 0.73840 0.41746 0.89403 0.90188 0.84517 -0.07973 -0.08255 0.22748 1.17421 0.81375 0.76037 0.28876 0.87556 0.92397 0.84999 -0.01513 -0.06820 0.19120 1.17422 0.81370 0.74877 0.42294 0.92847 0.91861 0.82038 -0.11154 -0.08888 0.20132 1.17422 0.81414 0.72677 0.68596 0.81447 0.95716 0.90054 0.07758 0.26137 0.14510 1.17419 0.81414 0.72631 0.61766 0.90584 0.87848 0.92896 0.17555 0.07554 0.18953 1.17425 0.81377 0.74830 0.43404 0.92315 0.90414 0.81608 -0.12704 -0.10556 0.23516 1.17422 0.81408 0.72485 0.62960 0.87448 0.92616 0.89101 0.06268 0.18917 0.15185 1.17433 0.81411 0.74266 0.62833 0.90453 0.90288 0.81162 0.14983 0.13653 0.11834 1.17431 0.81392 0.74483 0.57558 0.92736 0.92092 0.79099 0.23477 0.16439 0.26075 1.17428 0.81405 0.74634 0.51000 0.93855 0.91211 0.80443 0.13607 0.05778 0.26291 1.17435 0.81376 0.76935 0.32616 0.78422 0.95765 0.82750 -0.00503 0.00652 0.19688 1.17430 0.81416 0.73287 0.60802 0.86383 0.92623 0.86307 0.07557 0.22842 0.10153 1.17433 0.81399 0.75591 0.34868 0.90841 0.91795 0.78724 -0.14750 -0.23591 0.18374 1.17433 0.81400 0.74818 0.55865 0.91474 0.93481 0.78961 0.06916 0.19600 0.24806 1.17429 0.81386 0.75323 0.51454 0.92023 0.96191 0.76968 0.01196 0.12706 0.25469 1.17433 0.81399 0.75108 0.54622 0.92929 0.93572 0.77559 0.04153 0.17603 0.24257 1.17415 0.81428 0.72489 0.71859 0.90340 0.92213 0.92910 0.19088 0.22123 0.23501 1.17434 0.81406 0.74904 0.54518 0.94342 0.92392 0.76921 0.18179 -0.01169 0.24939 1.17437 0.81409 0.75532 0.51289 0.93130 0.94085 0.75848 0.01876 0.07423 0.24220 1.17425 0.81428 0.73630 0.67382 0.83764 0.93785 0.92312 0.11775 0.21561 0.20897 1.17424 0.81430 0.73431 0.69109 0.93290 0.85192 0.91790 0.21182 0.14423 0.19673 0.51979 0.23361 0.51930 0.19028 0.51326 0.24398 0.51564 0.27891 0.51644 0.22400 0.52083 0.22634 0.52070 0.25508 0.51650 0.26660 0.52165 0.23553 0.52196 0.24097 0.52103 0.24894 0.52031 0.29849 0.52063 0.24377 0.53033 0.20428 0.51548 0.22756 0.51491 0.26189 0.51328 0.25251 0.51491 0.26530 0.52152 0.24417 0.52083 0.24488 0.51734 0.25287 0.51831 0.29010 0.51686 0.25232 0.51637 0.25928 0.51773 0.28785 0.51877 0.23100 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236081 -0.204580 -0.031101 0.120395 0.149861 0.205514 0.172013 -0.557298 -0.486187 0.183702 -0.438095 -0.383155 -0.607825 -0.356515 0.148643 -0.387996 0.493155 -0.447545 -0.301454 -0.386352 -0.833674 -0.338661 -0.222500 -0.639594 -0.669441 0.246607 0.290417 0.242760 0.205456 0.259562 0.252824 0.224225 0.216904 0.242814 0.237065 0.230024 0.181200 0.235597 0.265391 0.256957 0.223191 0.234202 0.219790 0.234305 0.234288 0.229792 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85939 0.94296 0.91089 0.97852 1.31651 1.13097 0.18779 0.45863 0.35278 1.15917 0.83101 0.81639 0.75458 0.98441 0.96159 1.13307 0.11960 0.10886 0.38089 1.15941 0.83092 0.83350 0.73294 0.89768 1.06162 1.04642 0.06043 0.22319 0.23082 1.17433 0.81380 0.74839 0.42134 0.90936 0.81610 0.85188 -0.03095 -0.07543 0.21931 1.17426 0.81385 0.73850 0.44066 0.88888 0.89762 0.83132 -0.07578 -0.08603 0.23449 1.17429 0.81383 0.75750 0.34238 0.85614 0.91420 0.83662 -0.00844 -0.07702 0.19472 1.17427 0.81376 0.74657 0.46112 0.91496 0.90928 0.81332 -0.12126 -0.09460 0.21388 1.17429 0.81420 0.72844 0.68457 0.79955 0.95101 0.89133 0.08492 0.20438 0.14015 1.17422 0.81416 0.72452 0.63342 0.89972 0.86510 0.92931 0.18651 0.05998 0.18591 1.17430 0.81380 0.74649 0.46469 0.91041 0.89392 0.81445 -0.09307 -0.11105 0.19424 1.17428 0.81416 0.72503 0.62742 0.87442 0.90692 0.88546 0.07688 0.18052 0.13702 1.17443 0.81409 0.74293 0.64490 0.86723 0.91152 0.79781 0.13237 0.12931 0.13540 1.17434 0.81393 0.74520 0.58409 0.92227 0.91600 0.78546 0.23213 0.17589 0.26497 1.17432 0.81407 0.74578 0.52727 0.93319 0.90415 0.79878 0.11977 0.06425 0.26499 1.17445 0.81380 0.76711 0.37670 0.77221 0.94158 0.81286 0.01676 0.01209 0.18990 1.17436 0.81421 0.73087 0.62256 0.84773 0.91558 0.85717 0.06129 0.19932 0.11849 1.17440 0.81403 0.75395 0.39080 0.89191 0.90734 0.77766 -0.15936 -0.20427 0.19179 1.17438 0.81404 0.74755 0.57658 0.90292 0.92565 0.78178 0.02311 0.18114 0.25081 1.17436 0.81394 0.75046 0.55186 0.89850 0.93499 0.78388 0.05255 0.14857 0.23889 1.17437 0.81403 0.75095 0.55621 0.91751 0.91957 0.78522 0.03075 0.17112 0.24514 1.17420 0.81431 0.72259 0.73542 0.88756 0.91889 0.92219 0.19220 0.23028 0.23125 1.17438 0.81414 0.75000 0.54321 0.92915 0.90183 0.78365 0.17169 -0.01647 0.22958 1.17441 0.81414 0.75422 0.53481 0.91289 0.92043 0.77124 0.04489 0.08108 0.22227 1.17431 0.81432 0.73464 0.68236 0.82509 0.93880 0.90755 0.11671 0.22306 0.19831 1.17429 0.81435 0.73330 0.69382 0.94097 0.83245 0.90277 0.21947 0.13187 0.18461 0.51368 0.25577 0.51378 0.21781 0.50941 0.25395 0.50831 0.28351 0.51289 0.26552 0.51635 0.24434 0.51602 0.26194 0.51341 0.27606 0.51730 0.24433 0.51693 0.25108 0.51603 0.27082 0.50988 0.31548 0.51628 0.25968 0.51990 0.23048 0.51146 0.23587 0.51192 0.26586 0.50885 0.26578 0.50863 0.26502 0.51617 0.25384 0.51571 0.25423 0.51376 0.26061 0.50873 0.30394 0.51316 0.26345 0.51312 0.26542 0.50811 0.30696 0.51544 0.24588 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270781 -0.249579 -0.076922 0.151880 0.142220 0.195781 0.168689 -0.472842 -0.472851 0.191807 -0.402126 -0.350009 -0.614291 -0.346575 0.122556 -0.341566 0.461757 -0.377960 -0.348013 -0.364869 -0.828881 -0.281164 -0.230377 -0.615148 -0.627899 0.230545 0.268413 0.236634 0.208182 0.221595 0.239312 0.222043 0.210530 0.238373 0.231993 0.213145 0.174644 0.224037 0.249622 0.252670 0.222225 0.225378 0.226349 0.229998 0.230064 0.225628 0.187332 0.223393 0.221455 0.184927 0.238675 0.00000 4.92857148e-01 -5.92161683e-01 1.57630751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2527 -1.5051 0.4007 1.9988 -132.7589 -138.9079 -154.5180 -4.0175 -7.0782 5.5311 9.3027 3.1537 -12.4564 -4.0175 -7.0782 5.5311 -42.7859 28.2257 -10.3030 11.7410 5.8860 0.3593 -7.4229 8.5285 5.2842 -12.6987 -7037.9093 -6396.4765 -410.2570 118.3219 -54.3040 305.8509 1.4065 14.9586 -10.5358 -2140.7517 -1351.8812 -1241.8656 17.5005 -12.5603 36.8999 0 -1037.2554547 9.946E-9 1.887E-5 6.9163436,2.3446804,-9.261024,-2.986899,-5.2624764,4.1122276 C01 [X(C22H26N2O1)] 0.4928571 -0.5921617 0.1576308 @ 0.000000903 0.000024137 -0.000049703 -0.000022761 -0.000042151 -0.000057478 0.000003470 0.000023529 -0.000001583 -0.000009092 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-0.000004169 -0.000000595 0.000010497 -0.000014141 0.000004785 -0.000001204 -0.000006740 -0.000003527 0.000003403 -0.000011817 0.000004019 -0.000009791 -0.000000763 -0.000000801 0.000005673 0.000000176 -0.000009991 0.000003921 0.000004399 0.000007383 -0.000000406 0.000004389 -0.000001718 -0.000001766 0.000008226 0.000005731 0.000003024 0.000003322 0.000000598 -0.000004086 -0.000000707 0.000018392 -0.000015337 -0.000015439 0.000004453 -0.000009616 -0.000000146 0.000024539 -0.000015834 -0.000003449 -0.000004789 0.000002407 0.000003663 0.000002343 -0.000007296 -0.000007167 -0.000003365 -0.000001536 0.000003109 0.000002861 0.000013851 0.000003601 -0.000006843 0.000004445 -0.000002398 -0.000006844 0.000002424 -0.000004652 -0.000008551 0.000015654 0.000012054 0.000005978 -0.000001417 0.000004269 308.24819999999977 AuxInfo=1/0/N:21,24,25,22,23,11,19,20,18,14,9,16,8,12,13,17,5,10,7,6,15,4,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51ONNC3C3C3C3CCC3CCC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s5;s4;s8;s1s9;s7;s6;s1s10;s3s11;s13;s14s17;s10;s15;s17;s19;s20s22;s3;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037814 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:21,24,25,22,23,11,19,20,18,14,9,16,8,12,13,17,5,10,7,6,15,4,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51ONNC3C3C3C3CCC3CCC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s5;s4;s8;s1s9;s7;s6;s1s10;s3s11;s13;s14s17;s10;s15;s17;s19;s20s22;s3;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2750.inp" -scrdir="/scratch/" chk=000037814-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037814 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000050 0.100165 0.024201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.7058774877 302 704 302 90 90 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 C22H26N2O 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 0 308.24819999999977 AuxInfo=1/0/N:21,24,25,22,23,11,19,20,18,14,9,16,8,12,13,17,5,10,7,6,15,4,3,2,1/E:(2,3)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51ONNC3C3C3C3CCC3CCC3C3C3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s5;s4;s8;s1s9;s7;s6;s1s10;s3s11;s13;s14s17;s10;s15;s17;s19;s20s22;s3;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2083770 0.1773935 0.0987107 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 17339 LenP2D= 53112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.81D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 290 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.86145955336 -1036.96003432359 -0.098574770231 -1037.14632170571 -0.186287382127 -1036.47553050214 0.670791203572 -1037.18119273873 -0.705662236587 -1037.25404856296 -0.072855824235 -1037.25531067897 -0.001262116010 -1037.25537058913 -0.000059910153 -1037.25540323823 -0.000032649101 -1037.25537971885 0.000023519374 -1037.25537903478 0.000000684077 -1037.25538031496 -0.000001280184 -1037.25538042305 -0.000000108088 -1037.25538046464 -0.000000041588 -1037.25538046627 -0.000000001631 -1037.25538046657 -0.000000000305 -1037.25538046658 -0.000000000005 -1037.25538047 17 1.031905181094e+03 -6.650250912663e+03 2.461384473614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897289. IVT= 296996 IEndB= 296996 NGot= 4160749568 MDV= 3113761192 LenX= 3113761192 LenY= 3113669547 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= 45753 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= 4160748752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060615250. 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= 45753 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= 1.91D-14 1.00D-09 XBig12= 9.94D+02 1.77D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.99D+02 1.92D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 7.73D-01 5.80D-02. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.36D-04 1.12D-03. 89 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 3.39D-08 1.26D-05. 8 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.96D-12 9.27D-08. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.90D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 711 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.855 25.746 390.236 4.311 1.672 144.210 533.523 59.375 727.084 3.459 5.188 250.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4937.600S Sat May 6 17:06:50 2017 -18.77484 -14.03789 -13.99155 -9.95839 -9.94860 -9.93906 -9.93871 -9.92591 -9.92393 -9.92343 -9.91139 -9.91045 -9.90620 -9.90611 -9.90317 -9.90277 -9.90213 -9.90205 -9.90017 -9.89919 -9.89803 -9.89427 -9.89386 -9.89265 -9.88401 -0.95221 -0.89436 -0.83723 -0.77655 -0.76580 -0.74351 -0.71400 -0.70000 -0.68646 -0.67782 -0.66273 -0.64347 -0.63706 -0.61837 -0.60886 -0.58443 -0.56556 -0.55378 -0.54091 -0.51928 -0.51873 -0.50639 -0.50078 -0.46646 -0.45651 -0.44503 -0.43367 -0.42712 -0.42342 -0.41313 -0.40941 -0.40148 -0.39866 -0.39654 -0.38794 -0.38370 -0.38069 -0.37454 -0.37166 -0.36248 -0.35999 -0.35471 -0.34643 -0.34468 -0.33941 -0.33301 -0.32605 -0.32506 -0.32180 -0.31929 -0.31120 -0.30837 -0.30721 -0.30225 -0.29526 -0.28686 -0.28075 -0.27589 -0.23786 -0.23597 -0.22964 -0.20312 -0.18100 -0.16795 -0.16216 -0.06203 -0.03307 -0.01948 -0.00551 0.03402 0.05528 0.06539 0.07141 0.08601 0.09221 0.09793 0.09919 0.10086 0.10642 0.10965 0.11199 0.11624 0.11771 0.12113 0.12431 0.13247 0.13799 0.13937 0.14793 0.15043 0.15198 0.15788 0.16060 0.16187 0.16451 0.16836 0.17479 0.17891 0.18071 0.18172 0.18561 0.19136 0.19295 0.19439 0.20072 0.20248 0.20762 0.21236 0.22033 0.22456 0.22794 0.23282 0.24054 0.24455 0.24607 0.25480 0.25568 0.25905 0.26213 0.26688 0.27467 0.27513 0.28249 0.28631 0.28890 0.30082 0.30647 0.30935 0.31229 0.31759 0.31989 0.32668 0.33168 0.33998 0.34615 0.34969 0.35276 0.35646 0.35755 0.36435 0.36441 0.36953 0.37246 0.37405 0.37998 0.38835 0.39170 0.39448 0.40227 0.40803 0.41289 0.42036 0.42113 0.42708 0.42824 0.43403 0.43584 0.43796 0.44070 0.45052 0.45788 0.46640 0.47729 0.48462 0.49402 0.49636 0.49994 0.50931 0.51407 0.52507 0.53281 0.54278 0.55011 0.56584 0.57523 0.58738 0.59131 0.60601 0.61335 0.63500 0.63881 0.64440 0.64751 0.66002 0.66573 0.68392 0.68920 0.70831 0.72081 0.73727 0.77019 0.77728 0.78913 0.79698 0.82944 0.83285 0.85600 0.86948 0.88703 0.89596 0.90607 0.90904 0.91785 0.93245 0.93906 0.94899 0.95525 0.95845 0.97692 0.98887 0.99470 0.99747 1.00797 1.02169 1.02967 1.04016 1.04722 1.04992 1.06600 1.07630 1.08057 1.08433 1.09393 1.11896 1.12843 1.12914 1.13019 1.13630 1.14454 1.14819 1.17044 1.17591 1.19231 1.21176 1.21412 1.23349 1.25363 1.25585 1.26584 1.28562 1.29622 1.30691 1.34990 1.35847 1.38787 1.42723 1.43826 1.46079 1.47763 1.56667 1.61005 1.75721 22.29321 22.43835 22.49930 22.51579 22.54861 22.55297 22.57005 22.58646 22.59297 22.59431 22.61153 22.63443 22.65294 22.66680 22.67318 22.68052 22.69994 22.72524 22.74738 22.78765 22.79373 22.84046 31.52850 31.56943 41.56601 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270839 -0.249590 -0.076880 0.152004 0.142329 0.195818 0.168633 -0.473046 -0.472946 0.191441 -0.402109 -0.349888 -0.614250 -0.346667 0.122853 -0.341491 0.461744 -0.377940 -0.347864 -0.364875 -0.828906 -0.281256 -0.230384 -0.615108 -0.627957 0.230596 0.268430 0.236670 0.208185 0.221594 0.239297 0.222030 0.210504 0.238377 0.232030 0.213109 0.174610 0.224033 0.249564 0.252677 0.222224 0.225390 0.226359 0.230035 0.230065 0.225626 0.187300 0.223376 0.221480 0.184940 0.238673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.270839 -0.249590 -0.076880 0.152004 0.142329 0.195818 0.168633 0.025980 -0.028091 0.191441 0.058782 0.082646 -0.375873 -0.114637 0.122853 0.046228 0.461744 -0.153907 -0.098301 -0.112198 -0.154933 -0.051220 -0.000319 0.021194 0.017135 0.00000 -7.08189189e-01 3.02500282e-01 1.59795171e-01 2.94855389e+02 2.57464454e+01 3.90235641e+02 4.31072703e+00 1.67184116e+00 1.44209641e+02 -8.5853 -5.9146 0.0006 0.0007 0.0007 1.5727 10.1049 24.0530 29.9236 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 7.6524 23.8129 29.9197 49.9289 69.8433 75.0208 92.1682 102.1208 117.5557 146.5888 150.9552 169.7160 189.5286 198.9020 214.7788 236.5018 247.8093 255.9933 276.0040 298.1212 315.2190 333.6307 339.4499 343.9142 358.2572 378.6760 390.3811 426.5104 440.3505 474.8556 481.2899 498.4909 516.3100 531.4419 560.6372 576.0618 595.3190 613.1214 650.6853 671.2472 682.9510 725.4838 746.2674 751.9010 757.4807 771.4228 775.2203 794.2421 812.7850 815.0571 855.2900 870.4129 879.4745 885.1932 891.7828 931.6432 950.9718 959.7217 979.0402 980.7989 1003.4132 1014.6984 1027.7292 1032.6597 1034.3326 1046.2317 1046.7490 1054.4023 1071.5419 1081.3841 1093.1610 1098.9991 1109.7035 1133.2780 1147.2540 1167.6810 1170.1972 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