Gaussian 09 GINC-KIMIK2029 CBGUSER 000239152 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2441999999998 0 1 AuxInfo=1/0/N:22,23,24,25,7,8,9,10,18,20,19,21,14,16,15,17,11,12,5,6,13,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:54ONNN2C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s2;s3;s3;;;s4s11s12;s5;s6;s5;s6;s11s14;s12s15;s11s16;s12s17;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17463.inp" -scrdir="/scratch/" chk=000239152.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 000239152 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 4 54 5 7 8 6 9 10 13 14 16 15 17 22 26 27 23 28 29 24 30 31 25 32 33 13 18 20 13 19 21 18 34 19 35 20 36 21 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.394 1.0127 1.4188 1.4912 1.4911 1.4166 1.4905 1.4905 1.3081 1.4164 1.4178 1.4168 1.4181 1.5285 1.1134 1.1156 1.5286 1.1155 1.1135 1.5288 1.1134 1.1158 1.5288 1.1157 1.1134 1.487 1.4034 1.4044 1.4782 1.405 1.4058 1.3914 1.0873 1.3906 1.0871 1.3901 1.0872 1.3895 1.0871 1.0918 1.0939 1.0915 1.0925 1.1001 1.098 1.0948 1.0979 1.1003 1.0947 1.0978 1.1001 1.0948 1.1001 1.0977 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 6 6 9 1 2 2 14 3 3 15 2 2 2 22 22 26 2 2 2 23 23 28 3 3 3 24 24 30 3 3 3 25 25 32 13 13 18 13 13 19 4 4 11 5 5 18 6 6 19 5 5 20 6 6 21 11 11 14 12 12 15 11 11 16 12 12 17 7 7 7 42 42 43 8 8 8 45 45 46 9 9 9 48 48 49 10 10 10 51 51 52 1 2 2 2 3 3 3 4 5 5 5 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 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 54 7 8 8 9 10 10 13 14 16 16 15 17 17 22 26 27 26 27 27 23 28 29 28 29 29 24 30 31 30 31 31 25 32 33 32 33 33 18 20 20 19 21 21 11 12 12 18 34 34 19 35 35 20 36 36 21 37 37 14 38 38 15 39 39 16 40 40 17 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 102.1545 118.4985 118.5099 114.2102 118.7452 118.753 114.375 114.915 120.6781 120.6063 118.4606 120.7268 120.6334 118.4023 114.8463 107.662 107.7983 110.0276 110.0502 106.0558 114.8369 107.8159 107.6624 110.0522 110.0163 106.0578 114.7031 107.7164 107.8653 110.0411 110.0612 106.0658 114.6991 107.867 107.7263 110.057 110.037 106.0671 121.0093 119.8444 119.1445 120.9771 120.3435 118.6751 114.8648 127.7798 117.355 120.4912 120.5123 118.9948 120.4596 120.5106 119.0173 120.4654 120.4509 119.0809 120.4255 120.4512 119.1157 120.7041 119.5732 119.7224 120.9958 119.4661 119.5381 120.7331 119.527 119.7398 121.0325 119.5035 119.4639 111.4951 111.7216 111.2559 106.7674 107.8074 107.5607 111.7231 111.464 111.2697 106.7477 107.5976 107.807 111.674 111.4661 111.2311 106.8401 107.5804 107.8236 111.4572 111.6734 111.2334 106.8431 107.8166 107.5921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 7 7 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 18 18 20 20 13 13 20 20 13 13 18 18 19 19 21 21 13 13 21 21 13 13 19 19 5 5 34 34 6 6 35 35 5 5 36 36 6 6 37 37 1 2 2 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 13 13 13 13 18 18 18 18 20 20 20 20 13 13 13 13 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 14 16 14 16 22 26 27 22 26 27 23 28 29 23 28 29 15 17 15 17 24 30 31 24 30 31 25 32 33 25 32 33 11 12 18 34 18 34 20 36 20 36 19 35 19 35 21 37 21 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 4 12 4 12 14 38 14 38 16 40 16 40 4 11 4 11 15 39 15 39 17 41 17 41 11 38 11 38 12 39 12 39 11 40 11 40 12 41 12 41 177.1354 -19.932 165.9567 -165.6145 20.2742 -68.1702 168.9065 54.8859 78.929 -43.9943 -158.0149 68.0788 -54.9868 -169.0187 -79.0164 157.918 43.8862 19.1737 -166.5148 166.0903 -19.5982 69.0037 -168.1118 -54.0196 -79.3021 43.5825 157.6747 -68.8277 54.1887 168.2882 79.4754 -157.5082 -43.4087 179.8528 0.0822 -174.2386 5.2815 -0.0033 179.5169 173.9909 -5.3985 -0.2488 -179.6381 173.9273 -4.7753 -0.5087 -179.2113 -174.3296 4.6602 0.1117 179.1016 -60.2089 59.1737 179.4025 61.4363 -179.1811 -58.9523 177.9494 -62.668 57.5608 -59.0098 60.3276 -179.2962 62.8498 -177.8128 -57.4366 179.3598 -61.3027 59.0735 -59.5089 59.9141 -179.7135 178.8663 -61.7107 58.6618 62.3266 -178.2503 -57.8779 -59.8051 59.6153 179.8358 178.3632 -62.2164 58.004 61.8267 -178.7528 -58.5324 49.1806 -131.0235 -130.3309 49.4649 -179.8002 -0.0061 -0.2853 179.5088 179.5518 -0.3481 0.0311 -179.8688 34.7959 -144.9697 -144.442 35.7923 179.6175 -0.4285 -1.1321 178.8219 179.9857 0.0202 0.7304 -179.235 0.271 -179.5229 -179.2564 0.9497 1.0347 -178.9192 179.7565 -0.1974 0.2363 -179.864 179.6339 -0.4663 -0.2328 179.7326 -179.236 0.7294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 17173 LenP2D= 52138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00342 0.00386 0.00387 0.00389 0.00511 0.00531 0.00719 0.00777 0.00904 0.00993 0.01162 0.01323 0.01390 0.01720 0.01756 0.01848 0.01873 0.01950 0.01972 0.01998 0.02006 0.02014 0.02052 0.02059 0.02094 0.02102 0.02136 0.02139 0.02146 0.02158 0.02423 0.02597 0.02939 0.03717 0.03844 0.04101 0.04276 0.04655 0.05336 0.05353 0.05370 0.05495 0.05533 0.05539 0.05546 0.05588 0.05605 0.05609 0.05615 0.05623 0.09644 0.09678 0.09700 0.09780 0.12985 0.13044 0.13106 0.13131 0.15234 0.15648 0.15943 0.15984 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16026 0.16031 0.16069 0.16102 0.16128 0.16182 0.16415 0.20825 0.21922 0.21995 0.22011 0.22018 0.22173 0.22903 0.22947 0.23491 0.23984 0.24469 0.24904 0.24944 0.24951 0.24989 0.25086 0.25287 0.26732 0.28225 0.29112 0.29554 0.29616 0.29771 0.30749 0.31740 0.32013 0.32149 0.32211 0.32233 0.32316 0.32416 0.32504 0.32940 0.33292 0.33400 0.33504 0.33642 0.33671 0.33673 0.33743 0.33849 0.33927 0.33978 0.34033 0.34070 0.34266 0.34268 0.34274 0.34307 0.34544 0.34603 0.34613 0.34710 0.35144 0.35156 0.35241 0.35435 0.35680 0.38269 0.40331 0.40802 0.41048 0.41301 0.43144 0.43799 0.43951 0.44095 0.45189 0.45385 0.45714 0.46116 0.46889 0.47317 0.49569 0.51028 0.69052 RFO step: Lambda=-2.48265799D-08. 1 2 3 0.00153657 0.00000104 0.00000000 0.00000044 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 2.79173 1.87359 2.65385 2.79017 2.78920 2.65197 2.79053 2.79090 2.52169 2.71012 2.70718 2.70868 2.70786 2.92782 2.08974 2.09287 2.92807 2.09227 2.09007 2.92817 2.08966 2.09204 2.92771 2.09241 2.08958 2.82128 2.68721 2.68565 2.81247 2.68955 2.69018 2.65161 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1.85260 2.00070 1.90703 1.87779 1.91418 1.90576 1.85231 2.11587 2.12470 2.04165 2.14767 2.09799 2.03751 1.97254 2.21734 2.09329 2.11757 2.10252 2.06306 2.12112 2.10060 2.06141 2.11726 2.10357 2.06233 2.11407 2.10409 2.06501 2.12694 2.06723 2.08901 2.12518 2.07921 2.07878 2.12616 2.08269 2.07411 2.13162 2.07888 2.07263 1.93922 1.93809 1.92540 1.88302 1.88769 1.88864 1.93895 1.93742 1.92598 1.88300 1.88940 1.88734 1.93803 1.93813 1.92579 1.88381 1.88880 1.88755 1.93852 1.93716 1.92570 1.88385 1.88783 1.88907 3.08483 -0.07801 3.08459 -3.12545 0.03715 -1.35663 2.80327 0.80013 1.69342 -0.42986 -2.43300 1.39497 -0.76154 -2.76480 -1.65507 2.47161 0.46835 0.04706 -3.11248 3.09583 -0.06371 1.38098 -2.77912 -0.77552 -1.67032 0.45277 2.45637 -1.36827 0.78801 2.79172 1.68310 -2.44381 -0.44010 -3.08125 0.05540 -3.10158 0.03023 0.02000 -3.13137 3.10029 -0.05066 -0.02128 3.11096 3.09486 -0.03493 -0.02963 3.12377 -3.11205 0.02415 0.01244 -3.13454 -1.09224 1.00371 3.09755 1.01522 3.11117 -1.07817 3.03684 -1.15040 0.94344 -1.00098 1.09431 -3.09672 1.15050 -3.03740 -0.94524 -3.10987 -1.01459 1.07757 -1.00606 1.09011 -3.10032 -3.11392 -1.01776 1.07501 1.14612 -3.04090 -0.94814 -1.09561 1.00029 3.09427 3.03513 -1.15215 0.94182 1.01223 3.10814 -1.08107 0.51489 -2.62215 -2.57801 0.56813 -3.10244 0.03808 -0.00732 3.13321 3.10089 -0.01745 0.00602 -3.11233 0.64013 -2.50672 -2.50773 0.62861 3.11924 -0.01686 -0.01629 3.13079 -3.13671 0.01638 -0.00100 -3.13109 -0.00603 3.13664 -3.13806 0.00461 0.03255 -3.11453 -3.12059 0.01551 0.00866 3.12712 -3.12380 -0.00534 0.00244 3.13258 -3.13387 -0.00374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.006990 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.076016e-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 R54 R55 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 4 54 5 7 8 6 9 10 13 14 16 15 17 22 26 27 23 28 29 24 30 31 25 32 33 13 18 20 13 19 21 18 34 19 35 20 36 21 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4773 0.9915 1.4044 1.4765 1.476 1.4034 1.4767 1.4769 1.3344 1.4341 1.4326 1.4334 1.4329 1.5493 1.1058 1.1075 1.5495 1.1072 1.106 1.5495 1.1058 1.1071 1.5493 1.1073 1.1058 1.493 1.422 1.4212 1.4883 1.4232 1.4236 1.4032 1.0937 1.4033 1.0934 1.4057 1.0935 1.4044 1.0934 1.0946 1.0923 1.0955 1.0955 1.1043 1.1037 1.1063 1.1038 1.1042 1.1063 1.1037 1.1043 1.1063 1.1043 1.1037 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 7 6 6 9 1 2 2 14 3 3 15 2 2 2 22 22 26 2 2 2 23 23 28 3 3 3 24 24 30 3 3 3 25 25 32 13 13 18 13 13 19 4 4 11 5 5 18 6 6 19 5 5 20 6 6 21 11 11 14 12 12 15 11 11 16 12 12 17 7 7 7 42 42 43 8 8 8 45 45 46 9 9 9 48 48 49 10 10 10 51 51 52 1 2 2 2 3 3 3 4 5 5 5 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 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 54 7 8 8 9 10 10 13 14 16 16 15 17 17 22 26 27 26 27 27 23 28 29 28 29 29 24 30 31 30 31 31 25 32 33 32 33 33 18 20 20 19 21 21 11 12 12 18 34 34 19 35 35 20 36 36 21 37 37 14 38 38 15 39 39 16 40 40 17 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 100.8558 120.8682 120.8799 118.0392 120.9115 120.8355 118.0481 112.6555 121.6172 121.6853 116.6874 121.6527 121.6585 116.6814 114.727 107.5293 109.3218 109.1805 109.6117 106.1025 114.7213 109.1616 107.6179 109.7014 109.1334 106.1409 114.6756 107.5801 109.2289 109.1638 109.6853 106.1462 114.6326 109.2619 107.593 109.6775 109.1871 106.1298 121.2314 121.7372 116.9759 123.0498 120.2065 116.7428 113.0251 127.0353 119.9391 121.3278 120.4679 118.2021 121.5303 120.3584 118.108 121.3103 120.5271 118.1605 121.1274 120.5581 118.3138 121.8659 118.4431 119.691 121.763 119.1313 119.105 121.8206 119.3291 118.8371 122.1312 119.1133 118.7523 111.1082 111.0468 110.3169 107.8899 108.1553 108.211 111.0989 111.0014 110.3491 107.888 108.2541 108.1377 111.0467 111.0443 110.3368 107.9337 108.2197 108.1489 111.064 110.9979 110.3367 107.9345 108.1635 108.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 7 7 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 18 18 20 20 13 13 20 20 13 13 18 18 19 19 21 21 13 13 21 21 13 13 19 19 5 5 34 34 6 6 35 35 5 5 36 36 6 6 37 1 2 2 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 13 13 13 13 18 18 18 18 20 20 20 20 13 13 13 13 19 19 19 19 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 14 16 14 16 22 26 27 22 26 27 23 28 29 23 28 29 15 17 15 17 24 30 31 24 30 31 25 32 33 25 32 33 11 12 18 34 18 34 20 36 20 36 19 35 19 35 21 37 21 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 4 12 4 12 14 38 14 38 16 40 16 40 4 11 4 11 15 39 15 39 17 41 17 41 11 38 11 38 12 39 12 39 11 40 11 40 12 41 12 176.7542 -4.4299 176.7671 -179.0278 2.1691 -77.7579 160.5883 45.8186 96.9897 -24.6641 -139.4338 79.8996 -43.6653 -158.4455 -94.8473 141.5877 26.8075 2.7326 -178.2863 177.4307 -3.5882 79.0722 -159.2918 -44.4911 -95.7699 25.8661 140.6668 -78.4779 45.0698 159.8749 96.3683 -140.084 -25.2789 -176.5533 3.1766 -177.7121 1.7329 1.1479 -179.4071 177.6391 -2.8954 -1.22 178.2454 177.3198 -2.0039 -1.7096 178.9667 -178.3053 1.3941 0.724 -179.5766 -62.5712 57.5193 177.489 58.178 178.2685 -61.7617 174.0071 -65.9024 54.0674 -57.3781 62.6735 -177.457 65.8983 -174.0502 -54.1806 -178.203 -58.1514 61.7181 -57.6682 62.4348 -177.6618 -178.4358 -58.3328 61.5706 65.651 -174.246 -54.3426 -62.7238 57.3608 177.3417 173.9509 -65.9645 54.0165 58.0486 178.1332 -61.8859 29.4715 -150.2797 -147.7352 32.5136 -177.7533 2.1832 -0.4189 179.5177 177.6654 -1.0023 0.3454 -178.3223 36.7176 -143.5692 -143.6419 36.0712 178.7278 -0.9588 -0.9243 179.3891 -179.7298 0.9277 -0.0672 -179.4097 -0.3473 179.7169 -179.8045 0.2597 1.8669 -178.4464 -178.7947 0.8921 0.4958 179.1699 -178.9819 -0.3079 0.1399 179.4847 -179.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:22,23,24,25,7,8,9,10,18,20,19,21,14,16,15,17,11,12,5,6,13,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:54ONNN2C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s2;s3;s3;;;s4s11s12;s5;s6;s5;s6;s11s14;s12s15;s11s16;s12s17;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3864662 0.0884513 0.0779886 -9.93041 -9.93020 -9.93008 -9.92856 -9.92824 -9.91539 -9.88765 -9.88728 -9.88628 -9.88593 -9.88447 -9.88392 -9.88351 -9.88327 -9.88315 -9.88315 -9.88260 -9.88222 -9.88129 -9.88089 -0.98783 -0.85670 -0.85401 -0.79172 -0.75960 -0.75008 -0.69791 -0.69591 -0.68631 -0.68144 -0.66368 -0.66262 -0.64777 -0.63913 -0.58201 -0.57229 -0.57031 -0.56490 -0.53289 -0.53156 -0.52323 -0.50470 -0.49176 -0.47654 -0.46502 -0.44832 -0.43136 -0.42521 -0.41001 -0.40514 -0.40261 -0.39051 -0.38803 -0.38650 -0.38206 -0.38094 -0.37727 -0.37400 -0.36517 -0.36159 -0.35519 -0.35203 -0.35124 -0.34871 -0.34407 -0.34248 -0.33721 -0.33087 -0.32035 -0.31834 -0.31634 -0.31203 -0.31030 -0.30683 -0.29888 -0.29094 -0.29007 -0.27556 -0.27439 -0.24975 -0.24357 -0.21592 -0.21069 -0.19824 -0.19450 -0.15731 -0.14773 -0.04096 -0.02461 -0.01251 -0.01076 0.03520 0.05159 0.07502 0.07654 0.08183 0.08362 0.09973 0.10218 0.10891 0.11222 0.11394 0.11475 0.12316 0.12365 0.12537 0.12713 0.12868 0.12952 0.13530 0.13629 0.13846 0.14497 0.14689 0.14933 0.15146 0.17152 0.17379 0.17663 0.17915 0.18154 0.18230 0.18279 0.18412 0.18809 0.20324 0.20635 0.20867 0.21489 0.21996 0.22186 0.22528 0.22770 0.22821 0.23081 0.23308 0.24870 0.25960 0.26338 0.26760 0.27035 0.27925 0.28199 0.28328 0.28536 0.28753 0.29935 0.30144 0.30620 0.30977 0.31190 0.31742 0.31935 0.32468 0.33377 0.33659 0.33732 0.34880 0.36146 0.36179 0.36884 0.37165 0.37499 0.37610 0.37744 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0.11728 -0.04588 0.17926 0.05637 0.01650 -0.53140 -0.54488 -0.02829 -0.17979 0.22540 0.02399 0.25885 -0.03159 0.04532 -0.00348 0.04485 -0.05557 -0.10176 0.01024 0.03207 0.07525 -0.22177 0.06834 0.08009 0.28123 0.17832 0.07589 -0.02472 0.14739 -0.12002 -0.15795 0.25643 0.05402 -0.03791 0.17508 -0.28363 0.08747 0.04367 -0.01170 0.20143 -0.13535 -0.06836 -0.10441 0.40746 -0.05332 0.06727 -0.01424 0.06620 0.03245 0.02979 0.06266 0.16213 0.01654 -0.02508 -0.03207 -0.01240 -0.01610 0.08367 0.11947 -0.10330 -0.11392 -0.65138 -0.00119 0.00154 -0.00014 0.00021 0.00079 0.00093 -0.00012 -0.00121 0.00001 0.00121 -0.00081 0.00041 -0.00127 0.00090 -0.00077 -0.00243 -0.00653 0.00355 0.00131 0.00305 0.00081 0.00190 -0.00109 0.00037 -0.03115 0.00083 -0.00036 0.00004 0.00003 0.00009 0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00007 0.00022 0.00006 0.00047 0.00033 0.00004 0.00004 0.00015 0.00000 0.00005 0.00004 0.00003 0.00001 0.00001 0.00001 0.00604 -0.00066 -0.00061 -0.01882 0.00226 -0.01818 0.00070 0.00070 -0.01537 -0.00633 0.00025 -0.00008 -0.01770 0.00459 0.02463 0.00297 0.00676 0.00691 -0.00171 -0.01001 0.04449 0.01203 0.04345 0.03610 0.04258 -0.04344 0.01376 0.01490 -0.04369 0.01843 -0.00527 0.02234 0.00428 0.06230 0.00597 0.00839 0.02340 -0.01450 -0.00958 0.05085 0.01996 -0.02824 0.01355 -0.01321 -0.00603 -0.01004 -0.03284 -0.01497 0.02854 -0.01383 0.00601 -0.00939 -0.01646 -0.00396 -0.03452 0.00853 0.02582 0.01420 -0.00508 0.01134 0.00307 0.00310 0.01331 -0.01864 -0.07704 -0.00410 -0.01515 0.00901 0.07090 0.08702 -0.04232 -0.34785 1.19634 0.25238 -0.15344 0.13682 0.03180 0.13131 -0.19002 0.39999 -0.12347 0.12002 -0.13145 0.38200 0.17841 -0.00409 0.03363 -0.01909 0.21101 0.02553 -0.00152 0.07917 -0.05599 0.17191 0.07128 0.01863 0.10671 -0.05585 0.02945 0.02864 0.23907 0.17101 -0.22531 -0.05361 0.14574 0.05283 -0.00608 0.01528 -0.14590 0.12649 -0.06122 0.00325 -0.02038 -0.07606 -0.07750 -0.08188 -0.18031 0.12084 -0.06044 -0.12279 -0.05140 0.00717 0.00692 -0.04730 -0.02039 -0.15509 -0.03292 -0.00633 -0.02173 -0.13323 -0.07047 -0.12029 0.08615 0.13761 -0.01360 -0.04394 -0.05731 0.01844 -0.06951 -0.07192 0.10523 0.00437 0.02267 -0.09418 0.02800 -0.06518 -0.04785 -0.05633 0.12244 0.10068 -0.06837 -0.05388 -0.12434 0.09994 -0.15401 -0.10639 0.02450 -0.00929 0.05985 0.04273 0.04293 0.01453 0.08081 0.15861 0.04003 -0.01224 -0.05856 0.00438 -0.10655 0.00192 -0.02016 0.04243 0.01705 0.01962 -0.00006 -0.17569 -0.06613 0.02268 0.08035 -0.00728 -0.01600 -0.02757 -0.15498 0.00993 0.08281 0.02164 0.00801 0.06082 0.07957 0.26773 -0.23557 -0.15768 0.18647 -0.07234 0.23596 -0.88275 0.00787 0.04002 -0.38366 0.08204 -0.14235 1.32071 0.90545 0.22214 0.42451 -0.31924 -0.13892 -0.37455 -0.04310 -0.04676 -0.02316 -0.03136 -0.00528 -0.01454 0.07700 -0.02827 0.12517 0.05003 -0.00574 0.04149 -0.06128 -0.02363 0.03479 0.07239 0.00706 0.00898 -0.10404 0.24226 0.15887 -0.11709 0.07302 -0.03978 0.06752 0.02465 -0.04500 0.12951 -0.06462 -0.05084 -0.04917 0.16926 -0.01088 -0.01516 -0.02044 0.03343 0.02052 0.01629 0.04121 0.08178 -0.12256 -0.09151 0.12719 0.00624 -0.11390 0.00554 -0.01812 -0.07994 -0.02783 0.06023 -0.01735 -0.00047 0.00121 0.00142 0.00020 -0.00073 -0.01203 0.00283 -0.00356 0.00474 -0.00294 0.00180 0.00122 0.00283 0.00113 -0.01136 0.01229 -0.00140 -0.00367 -0.00552 0.00778 0.01269 -0.00266 -0.00312 -0.03582 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0875 2.9537 -0.6335 3.0221 -112.4996 -141.6937 -147.3908 -4.0087 -4.9407 -3.9659 21.3618 -7.8323 -13.5294 -4.0087 -4.9407 -3.9659 0.1118 -79.7458 -17.1672 20.2152 57.8489 -32.4575 -27.3654 -33.2784 15.2646 22.2363 -13358.2592 -2250.3476 -1235.4577 -82.3021 -11.7778 75.7064 183.6095 227.3831 267.8286 -2840.8736 -2649.3011 -535.4397 79.6479 57.0175 -0.6703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:22,23,24,25,7,8,9,10,18,20,19,21,14,16,15,17,11,12,5,6,13,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:54ONNN2C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s2;s3;s3;;;s4s11s12;s5;s6;s5;s6;s11s14;s12s15;s11s16;s12s17;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3768193 0.0845607 0.0736227 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= 294 294 294 294 294 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 16935 LenP2D= 51091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.81D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 295 295 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1055.14402473939 -1055.29003168606 -0.146006946667 -1055.54218819706 -0.252156511003 -1055.06287575146 0.479312445598 -1055.55204557604 -0.489169824581 -1055.60873133076 -0.056685754713 -1055.61035369236 -0.001622361605 -1055.61065961722 -0.000305924860 -1055.61067048076 -0.000010863540 -1055.61067447496 -0.000003994194 -1055.61088043958 -0.000205964619 -1055.61088811957 -0.000007679994 -1055.61088523159 0.000002887981 -1055.61088841588 -0.000003184290 -1055.61088853192 -0.000000116043 -1055.61088853291 -0.000000000986 -1055.61088853301 -0.000000000106 -1055.61088853313 -0.000000000115 -1055.61088853 18 1.050971489868e+03 -6.677844336405e+03 2.460357462168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44318192e-02 1.16207851e+00 -2.49219126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 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 1 -0.024396508 -0.037852467 0.021913438 0.010941313 0.001217101 0.008693635 -0.002039540 0.013033005 0.003255812 0.041127276 0.003920545 -0.002163031 0.010512829 0.010214275 -0.012928941 -0.018394014 0.000000037 -0.008225838 -0.008496364 0.001880772 -0.014071992 -0.008183278 0.002045127 -0.014176237 -0.003368964 -0.015078005 -0.005929083 -0.003102935 -0.014983093 -0.006287191 -0.009638627 -0.010941932 0.003918760 0.010337756 -0.009262228 0.008583267 -0.002571355 0.016792550 -0.011074838 0.005363752 -0.002226678 -0.001169146 -0.002753949 0.000873773 0.003088859 0.002742431 0.005311283 0.000986137 -0.001813858 0.002894915 -0.003976102 0.000987793 -0.007273819 0.000324725 -0.004858023 -0.003220460 0.011025474 -0.005834712 0.003712022 0.001337765 0.006901569 0.002488184 -0.005918415 0.003841582 -0.002431774 0.007794374 0.003306953 -0.001104787 0.008270743 0.002297604 0.007164805 0.004233893 0.003049894 0.007631802 0.002681149 -0.003494965 -0.002089655 0.002454878 0.003571628 0.004872588 0.002465155 0.006231256 -0.001392172 -0.000046226 -0.003274378 -0.002719462 0.002247346 0.004627195 -0.000756474 0.001230983 -0.001713280 0.005496391 -0.003398921 -0.004675879 0.003365483 0.003379058 0.004317721 -0.001000609 0.001981903 0.002172736 -0.002310188 -0.001694469 -0.002211248 -0.000173328 0.002941719 -0.000280609 0.003440678 0.001212847 0.000449098 0.001418708 -0.003369146 -0.001403245 -0.001865232 0.000298572 -0.000447452 0.001067590 -0.001457521 -0.002061857 0.001164610 0.000968896 0.001562180 0.000296974 -0.000858422 0.002914455 -0.002182567 -0.001581683 -0.003257666 -0.002674074 0.001376939 0.005568721 -0.003641005 -0.003637405 -0.003738113 -0.001618048 0.001861710 0.000087864 0.003944462 0.000749958 0.000642424 0.007570154 0.000915116 0.003867908 -0.001696011 0.001821591 -0.002830570 -0.000013689 0.002733891 -0.005908996 -0.000407659 0.004658327 -0.000250084 0.002047643 -0.003410393 0.004317780 -0.001349867 0.000716600 -0.001105866 0.003145853 -0.006753859 -0.009635386 0.013253950 -0.007994660 0.041127276 0.007539738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1055.63433855346 -1055.63434507117 -0.000006517714 -1055.63434501369 0.000000057485 -1055.63434508610 -0.000000072411 -1055.63434509125 -0.000000005153 -1055.63434509217 -0.000000000916 -1055.63434509238 -0.000000000215 -1055.63434509235 0.000000000039 -1055.63434509 8 1.050154174036e+03 -6.608119587003e+03 2.426013547103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772489 -14.015005 -14.013814 -14.012394 -9.937612 -9.936485 -9.933430 -9.932954 -9.932591 -9.932246 -9.921899 -9.891228 -9.890697 -9.889854 -9.888783 -9.888316 -9.887727 -9.887211 -9.886433 -9.886363 -9.886324 -9.886046 -9.885837 -9.885491 -9.885213 -0.947025 -0.860614 -0.859436 -0.785225 -0.752668 -0.743887 -0.699826 -0.698823 -0.683713 -0.679801 -0.658913 -0.656814 -0.642834 -0.635953 -0.582702 -0.574773 -0.573821 -0.567693 -0.531584 -0.527124 -0.521695 -0.504241 -0.485013 -0.471408 -0.463668 -0.446432 -0.433840 -0.428128 -0.405739 -0.403226 -0.401592 -0.387715 -0.387046 -0.386431 -0.385405 -0.380050 -0.376059 -0.371579 -0.362459 -0.356906 -0.353347 -0.349019 -0.345187 -0.341650 -0.339028 -0.337767 -0.331613 -0.323493 -0.323314 -0.321533 -0.319717 -0.313820 -0.307062 -0.301506 -0.299642 -0.297132 -0.296611 -0.278092 -0.277645 -0.250888 -0.242808 -0.212752 -0.207308 -0.200482 -0.196717 -0.155823 -0.146711 -0.048080 -0.025131 -0.014313 -0.010309 0.038114 0.046736 0.075504 0.077368 0.083622 0.086034 0.092791 0.094909 0.095839 0.104559 0.105485 0.108754 0.113718 0.120529 0.121386 0.122049 0.129346 0.130558 0.135263 0.135739 0.138318 0.142636 0.144010 0.151061 0.154325 0.165698 0.166390 0.172863 0.175647 0.178459 0.183512 0.187367 0.188489 0.190175 0.197888 0.201974 0.204277 0.206947 0.210926 0.211968 0.219447 0.221862 0.226024 0.228687 0.229706 0.245022 0.249308 0.250571 0.260015 0.263388 0.267367 0.269236 0.270438 0.273534 0.280668 0.295068 0.296495 0.297682 0.301473 0.310422 0.310929 0.318789 0.321263 0.329617 0.332344 0.341109 0.347885 0.348448 0.352050 0.356212 0.359014 0.367736 0.370947 0.373781 0.378260 0.382182 0.386324 0.392566 0.398662 0.400850 0.407536 0.412690 0.415890 0.427839 0.432542 0.438019 0.440957 0.445286 0.446176 0.451798 0.452364 0.460471 0.464886 0.472040 0.477798 0.484021 0.492038 0.496277 0.502632 0.504710 0.510959 0.522407 0.541425 0.543910 0.555777 0.575284 0.588433 0.599404 0.604742 0.610316 0.620585 0.632004 0.635037 0.645058 0.653403 0.658638 0.669541 0.680789 0.701366 0.706217 0.716136 0.725769 0.735478 0.740937 0.779526 0.791713 0.807967 0.837603 0.840846 0.851171 0.863736 0.867009 0.873595 0.885182 0.891854 0.904039 0.930465 0.934031 0.946738 0.961973 0.981162 0.986500 0.990664 0.994872 1.012839 1.014988 1.029370 1.046169 1.058681 1.059649 1.061111 1.073748 1.077241 1.094331 1.097157 1.098264 1.106173 1.108293 1.108602 1.120831 1.128294 1.133833 1.137121 1.140634 1.146969 1.153025 1.162057 1.168244 1.178154 1.221941 1.224774 1.237454 1.252987 1.257635 1.267073 1.326799 1.329427 1.403951 1.422826 1.436414 1.461637 1.467133 1.511191 1.532035 1.582009 1.588743 1.635338 22.303960 22.436977 22.513963 22.514879 22.540872 22.542305 22.576772 22.594367 22.601116 22.607880 22.611421 22.621097 22.640400 22.654463 22.655556 22.680927 22.728353 22.768922 22.774525 22.812076 22.816023 31.524127 31.570942 31.572476 41.469049 29.118569 22.047812 22.047022 22.047042 15.957117 15.957180 15.959181 15.959201 15.959169 15.959233 15.953323 15.953884 15.953801 15.954075 15.954075 15.957061 15.957067 15.957068 15.954105 15.957057 15.954197 15.954227 15.954245 15.954200 15.954093 2.494375 1.796893 1.795882 1.857659 1.517393 1.727870 1.396394 1.396639 1.615990 1.568176 1.585547 1.606362 1.614632 1.579999 1.534680 1.415209 1.418199 1.492826 1.457247 1.461338 1.621898 1.460653 1.329640 1.083910 1.293478 1.464737 1.263508 1.320492 1.506813 1.161708 1.116343 1.149432 1.105507 1.142961 1.099863 1.426786 1.388417 1.401106 1.301047 1.331260 1.203246 1.460913 1.201283 1.071388 1.263393 1.275856 1.353783 1.315098 1.152035 1.160882 1.199373 1.269143 1.098040 1.311389 1.417427 1.218192 1.202350 1.426501 1.430697 1.493738 1.315409 1.211569 1.154828 2.033473 1.845651 1.585257 1.769297 1.794082 1.347179 1.442513 1.578080 1.865964 2.327076 1.182476 1.234896 1.042015 1.066475 1.592183 1.445505 1.833287 1.242394 1.245721 0.999972 0.994176 1.140745 1.294078 1.404787 1.446544 1.506419 1.324861 1.298995 1.529449 1.115992 1.059805 0.966444 1.058715 1.157091 1.197262 1.131816 1.110889 1.169903 1.252811 1.234979 1.246995 1.353071 1.315875 1.159321 1.047629 1.367964 1.180576 1.185734 1.295231 1.475600 1.329644 1.185346 1.380631 1.391112 1.095009 1.232572 1.768795 1.309737 1.348562 1.703003 1.492249 1.573233 1.537605 1.463260 1.536692 1.508502 1.447065 1.754068 1.646593 1.733974 1.464419 1.853555 1.667979 1.680190 1.613233 1.590034 1.598455 1.814928 1.839335 1.718412 2.279392 1.976887 1.875459 1.781552 1.983778 2.010964 1.856977 2.027371 2.091601 1.895300 1.969060 1.897507 2.103560 2.257152 1.876239 1.856748 2.011946 2.090420 2.048472 1.887436 2.017931 2.137974 1.778313 1.932290 1.931846 2.185892 2.141786 2.001869 2.053013 1.815747 2.170112 2.250185 2.015692 1.909388 2.456715 2.523916 2.196582 2.102527 2.120206 2.474249 2.327070 2.463684 2.389467 2.909304 2.646182 1.903643 2.460189 2.481863 2.210525 2.368090 2.349021 2.108561 2.337409 2.307358 2.290258 2.504318 2.478501 2.517597 2.840800 2.921871 2.688924 2.729849 2.718918 2.893679 2.761545 2.900791 2.999272 2.940138 2.829981 2.901418 2.851915 2.850843 2.639836 2.679394 2.998779 3.037580 3.035646 2.653720 2.625411 3.034127 2.966530 2.885504 2.648068 2.613066 2.854196 2.682069 2.562163 2.808800 2.644218 2.600419 2.679526 2.949541 2.802164 2.722878 2.855457 3.009301 2.815430 2.723014 2.725497 2.706206 2.714562 2.631008 2.655395 2.835447 2.811231 3.172192 2.962391 3.393023 2.969013 2.921158 3.017660 3.016071 4.125879 4.145297 4.532406 57.412470 57.407788 57.407506 57.407479 57.408657 57.408596 57.417813 57.408722 57.407078 57.385390 57.380367 57.401332 57.399111 57.383084 57.383114 57.398050 57.388868 57.401158 57.401969 57.379874 57.384561 80.064623 80.070147 80.070061 105.852651 1.050154174036D+03 PT10059.200S 2018-01-10T17:40:55.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13245 0.85928 0.95877 0.93565 1.08847 1.07853 1.23422 0.35763 0.32293 0.45558 1.15923 0.83101 0.81633 0.76101 0.96089 0.93291 1.15847 0.12359 0.06814 0.36109 1.15923 0.83101 0.81616 0.75952 0.95989 1.12358 0.97026 0.08854 0.34621 0.11809 1.16007 0.82989 0.91770 0.78406 0.96248 0.93130 0.91958 0.14279 0.17267 0.24573 1.17440 0.81404 0.76629 0.32600 0.84719 0.91955 0.80874 -0.05054 -0.18541 0.08812 1.17440 0.81402 0.76715 0.32358 0.84267 0.81075 0.92056 -0.13082 0.13566 -0.15362 1.17434 0.81425 0.73331 0.63091 0.82103 0.90710 0.89697 0.11043 0.16714 0.13342 1.17434 0.81425 0.73331 0.63096 0.94168 0.79339 0.89004 0.19193 0.10676 0.11272 1.17434 0.81425 0.73331 0.63133 0.84935 0.91748 0.85881 0.15052 0.13549 0.12170 1.17434 0.81425 0.73329 0.63133 0.94240 0.84941 0.83383 0.20092 0.08217 0.12569 1.17427 0.81389 0.74846 0.43295 0.88603 0.91521 0.83322 -0.05251 -0.24423 0.12596 1.17426 0.81388 0.74713 0.42547 0.89848 0.83932 0.90466 -0.09196 0.18091 -0.23286 1.17432 0.81379 0.76262 0.39458 0.92743 0.85081 0.81902 0.07533 0.08651 0.19592 1.17427 0.81403 0.74429 0.52953 0.91583 0.90451 0.83535 0.15751 0.04991 0.25792 1.17427 0.81401 0.74295 0.53985 0.93140 0.82931 0.89624 0.16082 0.21009 0.11257 1.17427 0.81405 0.74489 0.52202 0.89313 0.93073 0.83243 0.06138 0.17630 0.23533 1.17427 0.81404 0.74450 0.52227 0.90900 0.84122 0.90737 0.05840 0.25065 0.17095 1.17437 0.81392 0.75080 0.56356 0.88818 0.94448 0.79066 0.10153 0.20947 0.21255 1.17437 0.81390 0.75189 0.56906 0.90963 0.79164 0.92134 0.07163 0.17343 0.21528 1.17436 0.81391 0.75028 0.55945 0.90875 0.92303 0.79533 0.15415 0.09400 0.24782 1.17437 0.81387 0.75121 0.57098 0.93201 0.78537 0.90636 0.14965 0.19743 0.13442 1.17421 0.81434 0.72619 0.67697 0.91109 0.92154 0.89514 0.19862 0.21126 0.14915 1.17421 0.81434 0.72626 0.67654 0.92273 0.92908 0.87585 0.22158 0.20918 0.12780 1.17421 0.81434 0.72629 0.67653 0.93297 0.88829 0.90625 0.22455 0.15217 0.18278 1.17421 0.81434 0.72624 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13253 0.85925 0.96339 0.93889 1.05107 1.04110 1.28188 0.36891 0.29403 0.50755 1.15910 0.83117 0.80738 0.72572 0.95860 0.93289 1.19835 0.09623 0.05478 0.40549 1.15910 0.83117 0.80770 0.72625 0.96391 1.12997 0.99519 0.08909 0.33087 0.13688 1.16025 0.82973 0.92578 0.83558 0.89323 0.93118 0.92066 0.16390 0.17793 0.28175 1.17442 0.81407 0.76559 0.33061 0.84884 0.92321 0.79233 -0.08757 -0.17028 0.15918 1.17442 0.81407 0.76611 0.32998 0.84231 0.81097 0.91049 -0.09090 0.10050 -0.10876 1.17433 0.81427 0.73383 0.62870 0.81782 0.91351 0.89829 0.09996 0.15928 0.13240 1.17433 0.81427 0.73370 0.62969 0.95787 0.76951 0.90237 0.19780 0.07534 0.12202 1.17433 0.81427 0.73381 0.62965 0.83594 0.93173 0.86218 0.13504 0.15606 0.10126 1.17433 0.81427 0.73384 0.62917 0.94254 0.86045 0.82677 0.18746 0.08290 0.12195 1.17430 0.81392 0.74626 0.46137 0.88860 0.90965 0.81905 -0.09403 -0.25977 0.19650 1.17428 0.81394 0.74519 0.44492 0.88856 0.84370 0.89096 -0.09709 0.14921 -0.19311 1.17439 0.81379 0.76542 0.41171 0.92085 0.85183 0.79626 0.03815 0.04818 0.21148 1.17430 0.81406 0.74310 0.54352 0.92654 0.89521 0.81693 0.14262 0.03383 0.28158 1.17430 0.81405 0.74243 0.54769 0.91970 0.83700 0.88389 0.15664 0.19384 0.12247 1.17430 0.81408 0.74324 0.53531 0.89449 0.92658 0.81899 0.03814 0.16364 0.27611 1.17429 0.81408 0.74296 0.53509 0.89618 0.85314 0.89210 0.06145 0.24740 0.16923 1.17439 0.81394 0.75063 0.58221 0.89984 0.95123 0.75579 0.08820 0.19669 0.21721 1.17440 0.81393 0.75304 0.57599 0.89560 0.80614 0.90311 0.07246 0.16840 0.21459 1.17439 0.81390 0.74983 0.58118 0.92349 0.92116 0.76435 0.15125 0.08679 0.24436 1.17440 0.81389 0.75061 0.58498 0.92106 0.79541 0.88937 0.15233 0.19050 0.14300 1.17425 0.81436 0.72638 0.68273 0.90525 0.91641 0.88413 0.19722 0.21733 0.15084 1.17426 0.81436 0.72648 0.68186 0.92356 0.90817 0.87375 0.23611 0.19419 0.13519 1.17426 0.81436 0.72640 0.68226 0.92749 0.89305 0.88503 0.22894 0.17685 0.16037 1.17426 0.81436 0.72639 0.68284 0.92255 0.86296 0.92015 0.22849 0.12491 0.21316 0.51640 0.27905 0.51571 0.26527 0.51584 0.26394 0.51636 0.27740 0.51637 0.27778 0.51559 0.26179 0.51569 0.26381 0.51636 0.27731 0.51867 0.25716 0.51887 0.25662 0.51884 0.25601 0.51875 0.25618 0.51377 0.23136 0.51420 0.22558 0.51575 0.23090 0.51585 0.22720 0.51140 0.27245 0.51023 0.24199 0.50917 0.27894 0.51024 0.24491 0.51148 0.27189 0.50918 0.27921 0.51038 0.24429 0.51147 0.27274 0.50912 0.27800 0.51143 0.27202 0.51055 0.24337 0.50916 0.27839 0.48784 0.15162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N 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 H -0.438593 -0.169704 -0.170125 -0.119995 0.449592 0.450809 -0.372381 -0.376894 -0.374269 -0.373675 0.344148 0.339443 -0.032073 -0.371683 -0.391998 -0.384867 -0.385922 -0.430148 -0.377652 -0.410712 -0.415550 -0.668907 -0.667932 -0.669000 -0.670080 0.204547 0.219027 0.220224 0.206240 0.205852 0.222620 0.220504 0.206335 0.224166 0.224509 0.225149 0.225069 0.254875 0.260218 0.253356 0.256956 0.216153 0.247781 0.211887 0.244849 0.216623 0.211613 0.245330 0.215795 0.212882 0.216549 0.246078 0.212443 0.360537 0.00000 -4.15678402e-02 1.39738231e+00 -5.64481487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1057 3.5518 -1.4348 3.8321 -103.2002 -142.5067 -149.2791 -2.7916 -5.8186 -5.3590 28.4618 -10.8447 -17.6171 -2.7916 -5.8186 -5.3590 -14.6517 -75.1746 -19.5631 19.2988 55.8861 -41.8290 -28.9196 -20.2249 7.6404 15.7701 -13690.5683 -2486.5954 -1094.4577 31.2785 23.9232 189.2657 195.2896 279.8767 298.4739 -2995.6333 -2750.3873 -594.5436 45.4479 64.4062 51.2473 0 -1055.6343451 8.928E-9 1.233E-5 21.1606807,-8.0627969,-13.0978838,-2.0754645,-4.325998,-3.9842879 C01 [X(C21H29N3O1)] -0.0415678 1.3973823 -0.5644815 @ -0.000045210 -0.000012092 0.000000125 -0.000000983 0.000000501 0.000006929 0.000015579 -0.000003860 0.000003270 0.000067533 0.000025583 -0.000002485 -0.000018029 -0.000015935 0.000012224 0.000006994 0.000004635 0.000014029 0.000014099 -0.000009922 -0.000003314 -0.000002179 0.000014067 0.000004689 -0.000015375 0.000004560 0.000027353 -0.000001219 0.000022729 -0.000016504 0.000038483 -0.000001247 -0.000026596 0.000037386 -0.000007004 0.000004693 -0.000070104 -0.000007013 0.000011809 0.000003106 0.000011429 -0.000003199 0.000010450 0.000003444 -0.000012975 0.000000474 -0.000006553 -0.000000558 0.000020160 -0.000008985 0.000005142 -0.000022122 0.000001106 -0.000003550 -0.000024939 -0.000004957 -0.000001858 0.000003188 -0.000004102 0.000007187 -0.000020017 0.000018757 -0.000010829 -0.000006727 0.000003497 0.000004314 0.000003198 -0.000015691 -0.000000222 0.000009147 -0.000000144 -0.000012832 0.000002571 0.000000045 0.000016959 0.000000694 0.000004572 -0.000001851 -0.000000995 0.000002986 -0.000003383 0.000002153 -0.000001430 0.000002195 0.000004728 -0.000001410 -0.000004280 -0.000001496 0.000001312 -0.000006546 0.000005324 -0.000001203 -0.000001961 -0.000005829 0.000004554 -0.000000154 -0.000004393 0.000001674 0.000006817 0.000000369 -0.000000579 -0.000005096 -0.000006260 -0.000002716 -0.000000243 0.000002307 0.000002474 0.000002659 -0.000000871 0.000000052 0.000000590 0.000001137 -0.000000330 -0.000002004 -0.000000476 -0.000002385 -0.000007031 0.000001003 -0.000000862 -0.000001381 -0.000001999 0.000000189 0.000000766 -0.000002627 -0.000005785 -0.000003471 0.000000990 -0.000000009 -0.000002616 -0.000001112 -0.000003979 -0.000006453 0.000002443 -0.000003833 0.000001273 -0.000004007 0.000000236 0.000002186 -0.000001558 0.000001167 0.000001262 -0.000001467 -0.000000026 0.000000541 0.000000485 -0.000001199 0.000006073 -0.000000404 -0.000005755 0.000001710 0.000001950 0.000002795 0.000000147 -0.000002798 -0.000000264 0.000003713 0.000001010 -0.000001252 -0.000000351 0.000006231 -0.000001844 -0.000006912 310.2441999999998 AuxInfo=1/0/N:22,23,24,25,7,8,9,10,18,20,19,21,14,16,15,17,11,12,5,6,13,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:54ONNN2C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s2;s3;s3;;;s4s11s12;s5;s6;s5;s6;s11s14;s12s15;s11s16;s12s17;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000239152 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:22,23,24,25,7,8,9,10,18,20,19,21,14,16,15,17,11,12,5,6,13,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:54ONNN2C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s2;s3;s3;;;s4s11s12;s5;s6;s5;s6;s11s14;s12s15;s11s16;s12s17;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18422.inp" -scrdir="/scratch/" chk=000239152-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 000239152 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000056 0.066108 0.023458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.065068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.3175513606 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C21H29N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:22,23,24,25,7,8,9,10,18,20,19,21,14,16,15,17,11,12,5,6,13,4,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:54ONNN2C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s2;s3;s3;;;s4s11s12;s5;s6;s5;s6;s11s14;s12s15;s11s16;s12s17;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3768193 0.0845607 0.0736227 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= 21736 NPrTT= 109423 LenC2= 16935 LenP2D= 51091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.81D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 295 295 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1055.17961161404 -1055.34789302444 -0.168281410405 -1055.55407106843 -0.206178043988 -1055.57202916400 -0.017958095565 -1055.62973536683 -0.057706202839 -1055.63351306151 -0.003777694676 -1055.63428973817 -0.000776676658 -1055.63435170510 -0.000061966936 -1055.63436670364 -0.000014998535 -1055.63437600643 -0.000009302792 -1055.63438184147 -0.000005835040 -1055.63437721352 0.000004627952 -1055.63438314522 -0.000005931704 -1055.63438335469 -0.000000209466 -1055.63438335887 -0.000000004178 -1055.63438335919 -0.000000000319 -1055.63438335932 -0.000000000129 -1055.63438335931 0.000000000005 -1055.63438336 18 1.050153908052e+03 -6.608119170339e+03 2.426013327567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 9.25D+02 2.12D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 3.30D+02 3.76D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.13D+00 1.63D-01. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 7.68D-04 2.72D-03. 85 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 7.41D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 4.02D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.71D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 742 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.492 1.344 285.200 15.604 7.474 172.363 687.385 5.398 594.274 44.160 35.292 299.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8042.100S 2018-01-10T18:14:48.000+01:00 -18.77249 -14.01501 -14.01382 -14.01240 -9.93762 -9.93649 -9.93344 -9.93296 -9.93259 -9.93224 -9.92190 -9.89123 -9.89070 -9.88987 -9.88877 -9.88833 -9.88773 -9.88721 -9.88645 -9.88635 -9.88634 -9.88604 -9.88583 -9.88548 -9.88523 -0.94703 -0.86062 -0.85943 -0.78523 -0.75268 -0.74389 -0.69983 -0.69882 -0.68372 -0.67980 -0.65891 -0.65681 -0.64284 -0.63595 -0.58270 -0.57478 -0.57382 -0.56769 -0.53159 -0.52712 -0.52170 -0.50424 -0.48502 -0.47142 -0.46367 -0.44643 -0.43385 -0.42813 -0.40574 -0.40323 -0.40159 -0.38772 -0.38705 -0.38642 -0.38540 -0.38005 -0.37606 -0.37158 -0.36246 -0.35691 -0.35334 -0.34902 -0.34519 -0.34165 -0.33903 -0.33776 -0.33162 -0.32349 -0.32332 -0.32153 -0.31972 -0.31382 -0.30707 -0.30151 -0.29964 -0.29713 -0.29661 -0.27809 -0.27764 -0.25089 -0.24281 -0.21275 -0.20731 -0.20049 -0.19672 -0.15583 -0.14671 -0.04808 -0.02513 -0.01431 -0.01031 0.03811 0.04673 0.07550 0.07737 0.08362 0.08603 0.09278 0.09490 0.09584 0.10455 0.10549 0.10876 0.11371 0.12052 0.12139 0.12205 0.12934 0.13056 0.13526 0.13574 0.13831 0.14264 0.14401 0.15106 0.15432 0.16569 0.16640 0.17286 0.17566 0.17845 0.18351 0.18737 0.18849 0.19018 0.19789 0.20197 0.20428 0.20694 0.21092 0.21197 0.21945 0.22185 0.22602 0.22870 0.22970 0.24502 0.24931 0.25055 0.26000 0.26337 0.26735 0.26925 0.27044 0.27353 0.28066 0.29507 0.29649 0.29768 0.30146 0.31042 0.31093 0.31880 0.32126 0.32961 0.33235 0.34106 0.34788 0.34846 0.35203 0.35621 0.35901 0.36772 0.37095 0.37378 0.37824 0.38215 0.38630 0.39256 0.39866 0.40085 0.40753 0.41270 0.41585 0.42783 0.43253 0.43803 0.44096 0.44528 0.44617 0.45179 0.45230 0.46045 0.46487 0.47206 0.47782 0.48402 0.49202 0.49626 0.50263 0.50472 0.51096 0.52236 0.54142 0.54395 0.55579 0.57529 0.58842 0.59939 0.60471 0.61034 0.62059 0.63200 0.63502 0.64505 0.65342 0.65863 0.66954 0.68083 0.70139 0.70623 0.71615 0.72578 0.73547 0.74092 0.77952 0.79169 0.80798 0.83761 0.84083 0.85117 0.86373 0.86701 0.87362 0.88519 0.89186 0.90404 0.93043 0.93403 0.94673 0.96195 0.98116 0.98650 0.99067 0.99488 1.01283 1.01497 1.02937 1.04618 1.05870 1.05964 1.06111 1.07380 1.07722 1.09433 1.09715 1.09826 1.10616 1.10829 1.10861 1.12082 1.12830 1.13383 1.13713 1.14062 1.14697 1.15301 1.16205 1.16821 1.17816 1.22194 1.22478 1.23744 1.25298 1.25764 1.26708 1.32679 1.32944 1.40395 1.42284 1.43640 1.46164 1.46712 1.51120 1.53203 1.58198 1.58873 1.63533 22.30396 22.43697 22.51396 22.51488 22.54087 22.54231 22.57677 22.59436 22.60112 22.60788 22.61142 22.62109 22.64040 22.65446 22.65556 22.68092 22.72835 22.76892 22.77452 22.81208 22.81602 31.52412 31.57094 31.57247 41.46905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N 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 H -0.438592 -0.169561 -0.170179 -0.119987 0.449248 0.451010 -0.372358 -0.376946 -0.374444 -0.373784 0.344159 0.339446 -0.032049 -0.371794 -0.392167 -0.384555 -0.385868 -0.430087 -0.377685 -0.410725 -0.415637 -0.668889 -0.667890 -0.668883 -0.670068 0.204538 0.219021 0.220221 0.206267 0.205897 0.222657 0.220547 0.206342 0.224228 0.224543 0.225068 0.225071 0.254862 0.260200 0.253377 0.257003 0.216155 0.247779 0.211883 0.244841 0.216607 0.211599 0.245313 0.215765 0.212872 0.216560 0.246081 0.212454 0.360534 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 N C C C C C C C C C C C C C C C C C C C C C -0.078058 -0.169561 -0.170179 -0.119987 0.449248 0.451010 0.051201 0.049541 0.054110 0.053105 0.344159 0.339446 -0.032049 -0.147566 -0.167623 -0.159488 -0.160797 -0.175225 -0.117485 -0.157348 -0.158634 0.006929 0.005156 0.005066 0.005027 0.00000 4.67118238e-02 -1.50607717e+00 -5.36611923e-02 4.30492125e+02 1.34350031e+00 2.85200213e+02 1.56043088e+01 7.47379506e+00 1.72363271e+02 -3.8598 -0.0008 -0.0005 0.0005 1.6697 4.2309 18.3022 23.7229 28.5957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1439 23.6774 28.4716 42.3310 50.5486 59.9781 77.2339 101.7593 104.7753 107.6486 112.7124 117.0540 151.4551 164.4771 179.2887 192.8387 197.9111 209.2355 216.1938 220.3269 243.5381 271.7598 278.7865 296.6960 305.2779 341.1610 352.1297 369.3351 413.4144 418.0014 424.8056 426.3390 437.0723 447.8040 454.2205 496.0262 499.2899 515.5430 525.3517 543.2127 569.9844 618.9438 625.2001 641.5569 658.7930 707.7627 734.6215 740.7066 748.9567 780.4118 782.0571 787.5843 790.4788 805.2016 810.8607 819.2052 823.4159 859.6219 892.5183 893.3496 914.8230 914.9456 938.3689 953.5760 957.1855 963.1453 969.6788 997.5999 1005.9337 1020.0752 1021.9700 1066.0650 1067.7032 1083.1375 1083.9585 1093.3268 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