Gaussian 09 GINC-KIMIK2034 CBGUSER 000209213 EM64L-G09RevD.01 12-Nov-2017 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 298.2334999999998 0 1 AuxInfo=1/0/N:13,14,19,11,12,8,9,24,22,23,20,21,5,6,7,10,16,17,18,15,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.2/rA:55ONNN2CCCCCCCCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s8;s9;s11;s12;s1s3;s15;s4s16;s3;s17;s18;s18;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31639.inp" -scrdir="/scratch/" chk=000209213.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 000209213 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 15 5 6 7 4 15 18 17 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 13 37 38 14 39 40 41 42 43 44 45 46 16 17 47 19 20 21 48 49 50 22 51 23 52 24 53 24 54 55 1.4765 1.3565 1.5011 1.4987 1.4955 1.3861 1.4134 1.4365 1.3604 1.5385 1.1129 1.1117 1.5379 1.1152 1.1102 1.5346 1.1117 1.1123 1.5344 1.1091 1.107 1.5339 1.1087 1.1068 1.102 1.1017 1.5265 1.1068 1.11 1.5269 1.1077 1.1079 1.0958 1.0959 1.0956 1.0963 1.0958 1.0961 1.3921 1.4382 1.0656 1.4786 1.4055 1.4095 1.1021 1.1019 1.0981 1.3971 1.0922 1.3939 1.0928 1.3972 1.0894 1.4001 1.0898 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 5 5 6 4 4 15 3 2 2 2 8 8 25 2 2 2 9 9 27 2 2 2 10 10 29 5 5 5 11 11 31 6 6 6 12 12 33 1 1 1 7 7 35 8 8 8 13 13 37 9 9 9 14 14 39 11 11 11 41 41 42 12 12 12 44 44 45 1 1 3 15 15 17 4 4 16 3 3 20 17 17 17 48 48 49 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 6 7 7 15 18 18 17 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 3 16 16 17 47 47 16 19 19 20 21 21 48 49 50 49 50 50 22 51 51 23 52 52 24 53 53 24 54 54 23 55 55 114.9099 111.911 110.9798 112.0009 109.2737 120.7973 129.919 106.8776 110.7979 108.2835 112.5298 109.1294 109.5141 106.4377 109.3343 108.0728 113.0077 109.1472 110.6154 106.5388 105.8891 114.2703 111.6348 109.9817 109.5027 105.5608 112.2078 110.025 108.8592 109.5236 110.0438 105.9903 111.1101 109.3835 110.4846 110.3052 110.0804 105.321 102.0835 108.6668 108.488 113.3744 113.0536 110.6557 111.7847 109.9862 109.1462 109.9105 110.0882 105.745 111.533 110.0429 109.9542 109.6453 109.6008 105.9084 111.6229 111.0728 111.7614 107.2978 107.4672 107.3845 111.6074 111.2127 111.6783 107.3967 107.3035 107.4067 118.0727 133.8843 108.0409 105.1459 128.647 126.2062 110.6607 122.3949 126.9444 119.9714 119.462 120.5666 111.1913 111.2293 111.8957 106.7289 107.7705 107.7923 119.1947 120.9771 119.8281 119.2179 120.1955 120.586 120.6363 119.3998 119.9638 120.5985 119.5097 119.8918 119.7851 120.1802 120.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 15 18 4 4 18 18 4 4 15 15 3 3 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 1 1 3 3 15 15 47 47 4 4 4 16 16 16 3 3 21 21 3 3 20 20 18 18 51 51 18 18 52 52 20 20 53 53 21 21 54 54 1 1 1 1 1 2 2 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 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 15 15 15 15 18 18 18 18 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 35 36 3 16 8 25 26 8 25 26 9 27 28 9 27 28 10 29 30 10 29 30 17 17 1 16 1 16 20 21 20 21 16 19 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 17 47 17 47 4 19 4 19 48 49 50 48 49 50 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 23 55 23 55 22 55 22 55 177.643 57.6046 -62.7639 -175.2912 4.114 71.7507 -168.601 -51.2333 -162.3266 -42.6783 74.6894 -159.327 -40.6327 77.0053 75.311 -165.9947 -48.3567 96.9805 -24.2237 -143.9203 -137.1468 101.649 -18.0477 -0.3253 -179.281 179.9107 0.3616 -1.2589 179.192 169.2394 -10.8355 -9.4753 170.4498 0.1708 -179.8916 66.1255 -56.0824 -171.8249 -53.0144 -175.2223 69.0352 -169.1622 68.6299 -47.1126 176.3345 54.3176 -61.1784 58.3105 -63.7064 -179.2025 -58.5977 179.3854 63.8893 -172.7186 -56.0322 70.9511 -48.7839 67.9025 -165.1142 66.7851 -176.5285 -49.5453 179.1747 56.7899 -58.7999 -58.3329 179.2823 63.6926 57.8023 -64.5825 179.8277 179.6764 57.7608 -58.5257 -58.8443 179.2401 62.9536 56.9558 -64.9598 178.7537 60.2875 179.9906 -60.1031 -177.2845 -57.5813 62.3249 -61.1955 58.5076 178.4139 59.8181 179.7313 -60.2949 -178.0369 -58.1237 61.8501 -62.184 57.7292 177.703 -179.6928 0.6313 -0.2448 -179.9207 0.0484 -179.8857 179.7347 -0.1995 -59.3433 59.4598 -179.9146 120.5837 -120.6132 0.0124 179.58 -0.5723 -0.3443 179.5035 -179.7139 0.5483 0.2107 -179.5271 0.2134 -179.9281 -179.6361 0.2224 0.0563 -179.97 179.7931 -0.2332 0.0492 179.956 -179.8085 0.0984 -0.1861 179.9069 179.8403 -0.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 330 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 17196 LenP2D= 51091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.80D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00149 0.00183 0.00231 0.00265 0.00295 0.00321 0.00345 0.00400 0.00422 0.00482 0.00556 0.00792 0.01187 0.01384 0.01430 0.01726 0.01881 0.01921 0.02002 0.02063 0.02072 0.02104 0.02110 0.02122 0.02129 0.02137 0.02165 0.03430 0.03478 0.03507 0.03596 0.04113 0.04150 0.04240 0.04543 0.04752 0.04758 0.04819 0.04851 0.04984 0.05324 0.05374 0.05448 0.05476 0.05520 0.05532 0.05548 0.05573 0.05691 0.07161 0.07427 0.08345 0.08395 0.08428 0.08481 0.08866 0.09345 0.09614 0.11032 0.11909 0.12168 0.12228 0.12255 0.12333 0.12778 0.12883 0.13079 0.14897 0.15189 0.15890 0.15936 0.15976 0.15989 0.15998 0.16002 0.16005 0.16009 0.16020 0.16045 0.16102 0.16170 0.16359 0.19184 0.19677 0.20300 0.20634 0.21278 0.21822 0.21964 0.22000 0.22065 0.22240 0.22642 0.22685 0.23763 0.24051 0.24384 0.24855 0.25053 0.26773 0.28462 0.28696 0.28796 0.29079 0.29398 0.29649 0.29789 0.30324 0.31861 0.32121 0.32204 0.32285 0.32451 0.32555 0.32620 0.32708 0.32767 0.32807 0.32848 0.32881 0.33001 0.33024 0.33121 0.33380 0.33430 0.33487 0.33578 0.33712 0.33936 0.34053 0.34110 0.34138 0.34148 0.34199 0.34349 0.34444 0.34611 0.34674 0.34853 0.34915 0.35118 0.35644 0.36597 0.37581 0.37887 0.39599 0.40998 0.41389 0.42408 0.43679 0.45006 0.45401 0.45679 0.45978 0.50177 0.52773 0.54225 0.74368 RFO step: Lambda=-1.60666642D-08. 1 2 3 0.00173585 0.00000103 0.00000000 0.00000050 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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0.00006 -0.00004 0.00001 -0.00007 -0.00003 0.00004 -0.00001 0.00005 0.00000 2.80673 2.61251 2.81176 2.80631 2.79743 2.67645 2.63662 2.70714 2.57083 2.92156 2.09292 2.11353 2.91665 2.09048 2.11664 2.89865 2.10559 2.08675 2.91802 2.09611 2.09751 2.92177 2.09315 2.09601 2.09359 2.09082 2.91718 2.09817 2.09189 2.91778 2.09656 2.09631 2.09118 2.08938 2.09150 2.09045 2.08888 2.09060 2.65012 2.70981 2.05377 2.84113 2.68130 2.68255 2.08328 2.08941 2.08941 2.66841 2.06091 2.66247 2.06333 2.66951 2.07122 2.67394 2.07085 2.06992 2.00507 1.99017 1.98503 1.99387 1.92385 2.06994 2.28934 1.83286 1.97815 1.88340 1.93715 1.88969 1.91326 1.85738 1.97459 1.88123 1.94573 1.89244 1.90897 1.85614 1.91036 1.96607 1.91746 1.90841 1.89569 1.86426 1.97659 1.91714 1.89107 1.90665 1.91507 1.85325 1.96617 1.89440 1.91974 1.92155 1.90107 1.85784 1.87026 1.90269 1.91065 1.94487 1.92988 1.90490 1.96996 1.90331 1.89126 1.91112 1.92361 1.86127 1.96593 1.90842 1.90854 1.91090 1.91187 1.85486 1.93611 1.94569 1.94145 1.88016 1.87739 1.88010 1.93768 1.94589 1.93600 1.88189 1.87807 1.88159 2.10859 2.29220 1.88239 1.83362 2.22678 2.22278 1.95205 2.09349 2.23764 2.12572 2.06352 2.09394 1.91691 1.94308 1.94286 1.89159 1.89193 1.87578 2.08488 2.09749 2.10081 2.08993 2.07026 2.12300 2.11144 2.07701 2.09474 2.10769 2.08001 2.09549 2.07848 2.10237 2.10233 -3.11235 1.06380 -1.01880 3.09470 -0.04289 1.37041 -2.82033 -0.79149 -2.58453 -0.49209 1.53675 -2.66060 -0.56840 1.46238 1.29852 -2.89247 -0.86168 1.56378 -0.56330 -2.63930 -2.39291 1.76319 -0.31282 -0.00086 -3.13245 -3.13772 0.00071 -0.00779 3.13064 -3.08150 0.05636 0.07256 -3.07277 0.00069 -3.13989 1.12987 -1.00709 -3.02447 -0.95898 -3.09594 1.16986 -2.97842 1.16780 -0.84958 -3.12112 1.02949 -0.99668 1.07629 -1.05628 -3.08245 -0.94088 -3.07346 1.18356 -3.08994 -1.00987 1.11204 -0.92859 1.15148 -3.00980 1.09976 -3.10336 -0.98145 -3.09963 1.05542 -0.96416 -0.95684 -3.08498 1.17862 1.06818 -1.05996 -3.07954 3.13190 1.00311 -1.02118 -1.03410 3.12030 1.09601 0.99690 -1.13189 3.12701 1.04928 -3.13858 -1.03972 -3.11017 -1.01484 1.08402 -1.06794 1.02738 3.12625 1.04193 3.14063 -1.04536 -3.11387 -1.01517 1.08202 -1.08630 1.01241 3.10959 3.13770 -0.00351 -0.00027 -3.14149 -0.00028 3.14020 3.14094 -0.00177 0.00002 2.09519 -2.09543 -3.14037 -1.04520 1.04736 -3.14152 -0.00078 0.00387 -3.13857 -3.14085 -0.00060 -0.00293 3.13733 -0.00229 3.14142 3.14015 0.00068 0.00037 -3.14090 -3.13985 0.00207 -0.00025 -3.14101 3.13920 -0.00156 0.00122 -3.14120 -3.14070 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.007623 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.231619e-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 R56 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 15 5 6 7 4 15 18 17 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 13 37 38 14 39 40 41 42 43 44 45 46 16 17 47 19 20 21 48 49 50 22 51 23 52 24 53 24 54 55 1.4852 1.3825 1.4879 1.485 1.4803 1.4163 1.3952 1.4326 1.3604 1.5461 1.1075 1.1184 1.5434 1.1062 1.1201 1.5339 1.1143 1.1043 1.5442 1.1092 1.1099 1.5461 1.1077 1.1092 1.1079 1.1064 1.5437 1.1103 1.107 1.544 1.1094 1.1093 1.1066 1.1056 1.1068 1.1062 1.1054 1.1063 1.4024 1.434 1.0868 1.5035 1.4189 1.4195 1.1024 1.1056 1.1057 1.4121 1.0906 1.4089 1.0919 1.4126 1.096 1.415 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 5 5 6 4 4 15 3 2 2 2 8 8 25 2 2 2 9 9 27 2 2 2 10 10 29 5 5 5 11 11 31 6 6 6 12 12 33 1 1 1 7 7 35 8 8 8 13 13 37 9 9 9 14 14 39 11 11 11 41 41 42 12 12 12 44 44 45 1 1 3 15 15 17 4 4 16 3 3 20 17 17 17 48 48 49 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 6 7 7 15 18 18 17 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 3 16 16 17 47 47 16 19 19 20 21 21 48 49 50 49 50 50 22 51 51 23 52 52 24 53 53 24 54 54 23 55 55 114.8897 114.0319 113.7408 114.2422 110.2303 118.5966 131.17 105.0132 113.3343 107.9146 110.9921 108.2758 109.6192 106.4185 113.1363 107.7905 111.4828 108.4262 109.3759 106.3456 109.4659 112.651 109.8566 109.346 108.606 106.8127 113.2542 109.8381 108.3501 109.2401 109.7296 106.1837 112.6554 108.5403 109.9921 110.0972 108.9242 106.4445 107.1559 109.018 109.4751 111.4387 110.5686 109.1397 112.8673 109.0565 108.3553 109.5007 110.2117 106.6488 112.6377 109.3467 109.3507 109.4876 109.5421 106.275 110.9252 111.4809 111.2385 107.7275 107.5674 107.722 111.0189 111.4925 110.9258 107.8242 107.6058 107.8064 120.8163 131.3304 107.8529 105.0586 127.5813 127.3601 111.8449 119.9453 128.2098 121.7938 118.2303 119.9756 109.832 111.3314 111.315 108.3838 108.3908 107.4792 119.4537 120.1778 120.3684 119.7433 118.6164 121.6403 120.9768 119.0041 120.019 120.7617 119.1754 120.063 119.0885 120.4562 120.4553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 15 18 4 4 18 18 4 4 15 15 3 3 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 1 1 3 3 15 15 47 47 4 4 4 16 16 16 3 3 21 21 3 3 20 20 18 18 51 51 18 18 52 52 20 20 53 53 21 21 54 1 1 1 1 1 2 2 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 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 15 15 15 15 18 18 18 18 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 35 36 3 16 8 25 26 8 25 26 9 27 28 9 27 28 10 29 30 10 29 30 17 17 1 16 1 16 20 21 20 21 16 19 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 17 47 17 47 4 19 4 19 48 49 50 48 49 50 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 23 55 23 55 22 55 22 -178.3617 60.9067 -58.4166 177.342 -2.4156 78.5174 -161.5897 -45.3446 -148.0708 -28.1779 88.0672 -152.4207 -32.5463 83.8079 74.4043 -165.7213 -49.3671 89.5495 -32.3355 -151.2783 -137.1385 100.9765 -17.9663 -0.0529 -179.4765 -179.7706 0.0382 -0.4429 179.3659 -176.6175 3.1813 4.101 -176.1002 0.0481 -179.899 64.7574 -57.6764 -173.2608 -54.9294 -177.3632 67.0524 -170.6341 66.9321 -48.6523 -178.8298 58.9814 -57.1061 61.6605 -60.5284 -176.6159 -53.9097 -176.0986 67.8139 -177.0735 -57.8897 63.683 -53.2247 65.959 -172.4683 62.9849 -177.8313 -56.2586 -177.536 60.5274 -55.1927 -54.7703 -176.707 67.5729 61.2563 -60.6804 -176.4005 179.4501 57.478 -58.5054 -59.2432 178.7847 62.8013 57.1232 -64.8489 179.1678 60.1315 -179.8159 -59.5575 -178.1823 -58.1297 62.1286 -61.1649 58.8877 179.146 59.6947 179.9412 -59.8981 -178.4129 -58.1664 61.9943 -62.2417 58.0048 178.1655 179.7731 -0.2303 -0.0082 -180.0116 -0.026 179.9156 179.9774 -0.0809 -0.0153 120.0352 -120.064 -179.9527 -59.9023 59.9986 -179.9864 -0.0396 0.2182 -179.835 -179.9668 -0.04 -0.1642 179.7626 -0.1304 179.9889 179.9228 0.0422 0.0203 -179.9606 -179.9042 0.1149 -0.0121 -179.967 179.8673 -0.0876 0.0678 -179.9773 -179.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:13,14,19,11,12,8,9,24,22,23,20,21,5,6,7,10,16,17,18,15,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.2/rA:55ONNN2CCCCCCCCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s8;s9;s11;s12;s1s3;s15;s4s16;s3;s17;s18;s18;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2728057 0.0982104 0.0868233 -9.95933 -9.94522 -9.92907 -9.92135 -9.92085 -9.91929 -9.89655 -9.89628 -9.89363 -9.89290 -9.89267 -9.89224 -9.89082 -9.88988 -9.88965 -9.88523 -9.88470 -9.87900 -9.87584 -1.00360 -0.94753 -0.84069 -0.79428 -0.75213 -0.72481 -0.72381 -0.70899 -0.67901 -0.67739 -0.67141 -0.65941 -0.63647 -0.62750 -0.58476 -0.57125 -0.55578 -0.54769 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0.03373 0.23354 0.27938 0.26856 0.11466 0.19346 -0.08833 -0.28089 0.13568 -0.29724 -0.07949 0.01699 0.26427 0.37070 0.37762 -0.17656 -0.11224 -0.25473 -0.51465 -0.03159 -0.10139 -0.86000 -0.15330 -0.64276 0.01108 -0.10587 1.14031 0.08976 -1.73544 -1.18288 -1.79523 -0.28549 0.50068 -0.98611 -1.49027 -0.46921 -0.79689 1.09808 0.01426 0.31847 0.11154 -0.12501 -0.07851 -0.00341 -0.00782 0.09479 -0.00428 -0.17679 -0.17794 -0.05698 -0.48857 -0.57608 0.42915 0.31425 0.24162 -0.10930 0.75802 0.34507 -0.18417 0.68371 0.18358 0.48197 -0.20092 0.07803 0.32446 -0.09527 -0.04359 0.09318 0.08149 -0.08286 -0.38842 0.23437 0.01018 -0.26536 0.11339 -0.58851 -0.12457 0.82483 -1.70855 1.89815 -1.73963 -0.07095 -0.18233 -0.31400 0.57273 -0.55937 -0.26615 -0.60273 0.07130 1.15544 -2.02854 -0.40957 0.38612 1.33778 0.55835 0.53673 -0.09537 -1.15454 -1.85799 0.42718 -0.11093 0.01966 -0.06067 0.00077 0.00338 0.00688 -0.00758 0.04101 -0.09905 -0.12496 0.03616 0.00273 0.00996 0.00025 0.00027 0.01779 -0.00636 -0.00004 -0.00247 0.00238 -0.00176 0.04694 -0.04729 0.00170 0.00420 0.00887 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 3.8684 -1.2278 0.9568 4.1698 -146.8934 -147.4856 -142.9452 4.6507 -5.4844 -3.5370 -1.1187 -1.7109 2.8295 4.6507 -5.4844 -3.5370 48.5997 -57.0756 98.3228 17.1822 -28.1960 48.7899 -13.8855 14.5135 22.8721 17.2626 -9873.7651 -4122.7705 -4100.5463 1136.6494 -1743.1507 1149.4962 1067.5702 -1695.2583 843.5600 -2364.0887 -2245.7459 -1289.8396 284.2877 -599.9933 285.9737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:13,14,19,11,12,8,9,24,22,23,20,21,5,6,7,10,16,17,18,15,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.2/rA:55ONNN2CCCCCCCCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s8;s9;s11;s12;s1s3;s15;s4s16;s3;s17;s18;s18;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2665693 0.0984756 0.0838715 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= 288 288 288 288 288 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 17137 LenP2D= 50807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.24D-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= 284 285 285 285 286 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1018.24680336743 -1018.35087580545 -0.104072438021 -1018.67126171856 -0.320385913117 -1018.66666946605 0.004592252511 -1018.76952646744 -0.102857001384 -1018.77120604332 -0.001679575888 -1018.77176162490 -0.000555581578 -1018.77189388082 -0.000132255918 -1018.77190734269 -0.000013461868 -1018.77172932954 0.000178013153 -1018.77173410321 -0.000004773672 -1018.77173353774 0.000000565470 -1018.77173428086 -0.000000743120 -1018.77173429050 -0.000000009642 -1018.77173429081 -0.000000000313 -1018.77173429101 -0.000000000197 -1018.77173429100 0.000000000009 -1018.77173429 17 1.014135244081e+03 -6.362724485443e+03 2.332669023749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 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. 1.52193702e+00 -4.83057137e-01 3.76419633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006257787 -0.002551208 0.002184489 0.010506777 0.002804010 -0.019059499 0.013040229 -0.004868340 0.010270383 -0.023554825 0.000587600 0.000095759 -0.002403905 -0.000589959 0.005108428 -0.007060983 -0.008512875 0.010704055 0.002161664 -0.004405045 0.014498931 -0.002375679 -0.000511863 -0.003314719 0.004268086 -0.002727314 -0.001312767 0.002389756 0.010775767 -0.014326000 -0.001266102 0.004399990 0.003069317 0.000948221 0.001450012 -0.000204915 -0.002355009 -0.002563270 0.004295422 0.003804361 0.003671198 0.002882482 -0.017195505 0.010498687 -0.014197172 -0.009717435 0.005102544 -0.007233072 0.019842115 0.004786969 -0.011082704 -0.002040761 -0.009872116 0.013685033 -0.013771242 -0.001555210 0.004751993 0.010891654 0.000176834 0.003876120 -0.009340376 -0.005403769 0.007490060 0.006763179 0.002469830 -0.002742844 -0.006350475 0.002747043 -0.005561434 0.000482795 0.006049261 -0.010308132 0.002594024 0.001319610 0.001830136 0.001776006 0.003871671 -0.003155013 -0.004502406 0.005661997 -0.000593917 -0.000222853 0.002176848 -0.004362218 0.000366666 -0.003702065 0.000793327 -0.000735991 -0.005252948 0.002519933 -0.000666618 -0.001794739 -0.000266528 -0.000253808 -0.001635425 -0.000730084 0.001832726 -0.001617464 -0.001388128 0.000713949 0.002032269 -0.001405568 0.002570963 -0.003354994 0.000884148 0.003571875 -0.001106389 0.003061064 -0.000730610 -0.001269978 -0.002027687 0.001021386 -0.000957513 -0.001945092 -0.000290063 0.000475894 -0.001254760 -0.000263993 -0.001363736 0.000141528 0.005881427 0.003153845 0.002205125 -0.003465605 -0.002444659 0.005351415 0.001699276 -0.005602530 -0.004321216 -0.002081121 -0.003812802 0.004886269 0.005397972 0.003594365 0.002045317 -0.004617777 0.004189358 -0.002333157 0.007814827 -0.007586844 0.011432381 -0.001498939 0.001617184 0.001019630 -0.001737314 -0.001533429 -0.000907310 0.002387873 -0.001160876 0.001557487 -0.003205467 0.000295328 -0.001170750 0.001557743 -0.001125962 0.002403832 0.004034645 0.001397727 -0.001133520 -0.003396349 0.000676827 -0.001924570 0.000523237 0.002900657 -0.004781289 0.023554825 0.005855841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.78397291745 -1018.78399703977 -0.000024122314 -1018.78399706821 -0.000000028438 -1018.78399711714 -0.000000048933 -1018.78399715274 -0.000000035600 -1018.78399715477 -0.000000002031 -1018.78399715488 -0.000000000111 -1018.78399715490 -0.000000000022 -1018.78399715 8 1.013513700595e+03 -6.328822614186e+03 2.316052932661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808431 -14.070120 -14.004673 -13.994397 -9.992684 -9.959927 -9.947079 -9.930685 -9.925766 -9.923652 -9.921926 -9.900412 -9.899275 -9.896821 -9.896772 -9.894970 -9.893958 -9.893239 -9.892912 -9.891735 -9.888315 -9.888284 -9.883630 -9.881568 -0.993866 -0.944370 -0.843001 -0.791939 -0.750529 -0.722139 -0.720988 -0.707941 -0.681806 -0.672529 -0.666563 -0.658703 -0.634998 -0.627230 -0.585698 -0.572681 -0.558362 -0.545459 -0.534204 -0.521258 -0.513077 -0.507579 -0.496265 -0.488742 -0.448949 -0.445159 -0.436242 -0.431807 -0.415669 -0.413956 -0.404117 -0.403160 -0.393886 -0.391259 -0.387360 -0.377132 -0.376506 -0.373340 -0.368410 -0.363392 -0.361169 -0.358000 -0.348155 -0.342082 -0.335167 -0.332499 -0.324431 -0.321279 -0.317918 -0.313963 -0.307207 -0.301779 -0.295942 -0.289839 -0.288462 -0.286960 -0.285655 -0.281840 -0.280266 -0.277621 -0.247652 -0.228068 -0.218747 -0.192204 -0.185900 -0.167242 -0.043600 -0.029534 0.011521 0.030677 0.036250 0.066935 0.072743 0.081889 0.085070 0.092484 0.093828 0.097306 0.103414 0.109977 0.111730 0.112849 0.116247 0.123741 0.124419 0.129490 0.137134 0.140555 0.143596 0.145275 0.148196 0.150154 0.156343 0.157744 0.159657 0.164526 0.168121 0.171202 0.173852 0.175504 0.177469 0.179926 0.182758 0.184714 0.187137 0.194275 0.196216 0.197705 0.199424 0.208058 0.213705 0.217565 0.222426 0.226732 0.231192 0.234889 0.239119 0.244127 0.246202 0.248893 0.253841 0.260266 0.267047 0.269769 0.273578 0.273886 0.277843 0.283175 0.288985 0.291175 0.294450 0.297901 0.299477 0.309922 0.312785 0.315155 0.318672 0.329083 0.332061 0.336324 0.340203 0.350118 0.351802 0.357104 0.360201 0.367179 0.375970 0.378534 0.384619 0.386453 0.390932 0.393744 0.400369 0.400632 0.404253 0.408736 0.415903 0.424378 0.426355 0.428944 0.433879 0.440999 0.444500 0.454847 0.462063 0.464477 0.476235 0.482768 0.487441 0.490407 0.496276 0.501174 0.509852 0.518328 0.538748 0.550245 0.564609 0.567867 0.582053 0.584876 0.604194 0.620533 0.625619 0.628363 0.635701 0.647768 0.658256 0.672603 0.707970 0.729975 0.740483 0.752857 0.795422 0.816966 0.826187 0.842323 0.852668 0.877771 0.885914 0.889853 0.900598 0.902300 0.910640 0.919365 0.927878 0.931660 0.938717 0.955692 0.965851 0.972525 0.988301 0.991017 0.996344 1.007773 1.015946 1.019639 1.031785 1.045412 1.055442 1.065596 1.071757 1.073980 1.078702 1.085751 1.089743 1.095166 1.102312 1.110394 1.117878 1.129361 1.142673 1.152201 1.155470 1.177992 1.199750 1.204444 1.208746 1.216428 1.232964 1.260148 1.275876 1.282814 1.313891 1.324054 1.328376 1.386754 1.410309 1.426961 1.443076 1.487297 1.505008 1.531973 1.580047 1.801218 22.298735 22.375722 22.480024 22.506984 22.510718 22.520508 22.568150 22.571489 22.582607 22.603180 22.635772 22.637553 22.642384 22.646646 22.656343 22.669763 22.675062 22.691815 22.728979 22.782309 31.507288 31.543612 31.550653 41.548891 29.115966 22.044953 22.047413 22.049472 15.956772 15.957962 15.956493 15.957192 15.955345 15.958581 15.958555 15.955875 15.955858 15.954295 15.956260 15.959028 15.954328 15.953854 15.957875 15.957615 15.956110 15.958896 15.957725 15.957736 2.416013 2.046823 1.719810 1.689208 1.704119 1.532012 1.395292 1.563375 1.650311 1.599970 1.648532 1.405339 1.536546 1.585010 1.567316 1.434514 1.574672 1.546664 1.345677 1.257876 1.591201 1.431326 1.617168 1.399184 1.063951 1.290514 1.121780 1.369014 0.991763 1.221998 1.342320 1.132194 1.168555 1.080277 1.351704 1.334415 1.298623 1.052146 1.188468 1.138825 1.059776 1.193432 1.395315 1.225086 1.218146 1.242132 1.218381 1.132671 1.489644 1.083807 1.183585 1.513107 1.264012 1.289235 1.341462 1.557573 1.683645 1.187374 1.168902 1.242000 1.233939 1.962645 1.140202 1.571913 1.632837 1.727365 1.617206 1.378801 1.916383 2.224821 1.712090 1.101097 1.047612 1.022228 1.076646 1.117333 1.587743 1.219208 1.248624 1.247589 1.330300 1.327382 1.740204 1.287931 1.305349 1.403021 1.412029 1.139797 1.205690 1.401489 1.256031 1.266771 1.277533 1.249522 1.232745 1.323710 1.240186 1.212312 1.343988 1.262759 1.246290 1.315892 1.498960 1.198771 1.365266 1.238170 1.344183 1.107354 1.285020 1.747100 1.495480 1.343564 1.311989 1.541957 1.158393 1.423375 1.386019 1.356037 1.519741 1.455071 1.334303 1.316320 1.347748 1.413656 1.246947 1.320045 1.346840 1.352136 1.462060 1.353873 1.435470 1.413199 1.576181 1.375304 1.516985 1.661851 1.436978 1.379458 1.813111 1.378957 1.359875 1.859061 1.807130 1.534186 1.944760 1.689418 1.798760 1.797729 1.577358 1.537239 1.615611 2.139019 2.029832 1.732266 1.963926 1.943618 1.907109 1.944769 1.899790 1.912033 2.157198 1.984070 2.227703 2.004383 2.451690 2.192263 2.236821 1.986335 2.583316 2.030945 2.437042 1.733920 2.809779 2.030108 2.098040 2.015839 1.985775 1.980412 1.876681 2.598677 2.279732 1.961659 2.091476 2.648910 2.324201 2.583478 1.918991 2.474921 2.107179 2.309028 2.448384 2.268489 2.410122 2.610334 2.543542 2.842545 3.055420 2.640377 2.875874 2.903230 2.871817 2.737829 2.776893 2.939643 2.946046 2.958041 2.847712 2.961677 2.830056 2.993932 2.904750 2.956373 2.931251 2.784400 2.677310 2.904290 2.789258 2.616994 2.806554 2.698931 2.541938 2.822710 2.611318 2.689645 2.738614 2.650360 2.599281 2.650326 2.654351 2.646579 2.729303 2.638576 2.659569 2.704855 2.685116 2.760394 2.711481 2.715438 2.610046 2.759151 2.690297 2.871573 2.954891 2.789147 2.765209 3.023362 3.098215 2.838278 3.217810 3.752766 3.496594 3.505604 3.697653 5.405444 57.408938 57.408454 57.409490 57.414550 57.412709 57.406294 57.406484 57.407391 57.398870 57.406904 57.390499 57.389779 57.389574 57.391023 57.386718 57.375487 57.374389 57.396650 57.388566 57.381633 80.086350 80.069821 80.053838 105.842099 1.013513700595D+03 PT24778.800S 2017-11-12T14:59:40.000+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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13227 0.85938 0.94213 0.89368 0.99058 1.25214 1.21380 0.17582 0.42116 0.39666 1.15949 0.83076 0.83300 0.80356 0.93091 0.90715 1.14305 0.11440 0.06870 0.33289 1.15922 0.83093 0.82873 0.75297 0.93126 1.10348 1.02775 0.10200 0.34498 0.22468 1.15992 0.83011 0.89448 0.83796 0.94511 0.96356 0.95123 0.13725 0.24669 0.11601 1.17437 0.81414 0.73235 0.64130 0.92723 0.81241 0.87873 0.18186 0.06074 0.15661 1.17436 0.81416 0.73238 0.63668 0.82190 0.89097 0.90875 0.10282 0.12320 0.15372 1.17433 0.81412 0.73135 0.66589 0.82935 0.90224 0.90251 0.04494 0.15783 0.16683 1.17430 0.81419 0.72617 0.61472 0.88769 0.89143 0.88111 0.15151 0.14433 0.09399 1.17430 0.81419 0.72721 0.60290 0.88080 0.89425 0.88603 0.12252 0.11904 0.13589 1.17449 0.81396 0.75630 0.62017 0.78771 0.90618 0.87405 0.02898 0.18183 0.14000 1.17428 0.81430 0.72584 0.59013 0.88240 0.90062 0.87942 0.13956 0.12229 0.10249 1.17428 0.81429 0.72384 0.60184 0.88002 0.89198 0.89119 0.13609 0.11830 0.11517 1.17422 0.81434 0.72614 0.67687 0.91076 0.90070 0.90834 0.21065 0.18373 0.19848 1.17422 0.81434 0.72639 0.67427 0.92233 0.90285 0.89421 0.22895 0.19062 0.17753 1.17433 0.81419 0.77555 0.17347 0.77308 0.88654 0.89611 -0.07996 0.13403 0.05868 1.17420 0.81421 0.73648 0.53305 0.89371 0.88743 0.90557 0.08822 0.30052 0.24285 1.17437 0.81413 0.76997 0.32102 0.91139 0.81652 0.84751 -0.01110 0.15133 0.01092 1.17437 0.81406 0.76783 0.29212 0.96469 0.81446 0.80592 -0.16025 0.13515 -0.00513 1.17415 0.81434 0.72602 0.69915 0.90901 0.93057 0.91459 0.17855 0.22162 0.20293 1.17431 0.81405 0.75133 0.53961 0.93126 0.81302 0.89998 0.14820 0.17096 0.10392 1.17433 0.81407 0.75167 0.53878 0.93940 0.81619 0.88037 0.19097 0.19193 0.10251 1.17438 0.81410 0.75462 0.52085 0.93732 0.80389 0.88139 0.10582 0.18746 0.05617 1.17439 0.81412 0.75565 0.51373 0.93463 0.80206 0.88477 0.06607 0.17477 0.08363 1.17437 0.81415 0.75471 0.51607 0.91449 0.81417 0.89695 -0.02586 0.22121 0.17500 0.51470 0.28333 0.51618 0.28265 0.51453 0.28460 0.51596 0.29032 0.51217 0.26079 0.51256 0.26663 0.51527 0.29326 0.51371 0.28921 0.51140 0.27941 0.51638 0.29402 0.51567 0.25730 0.51532 0.24974 0.51535 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H 1S 2S 55 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 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283527 -0.114801 -0.300918 -0.096253 -0.381379 -0.360363 -0.409121 -0.355439 -0.354070 -0.257638 -0.329979 -0.340139 -0.693289 -0.692314 0.388675 -0.533272 0.195205 0.381964 -0.763850 -0.354300 -0.393870 -0.219637 -0.206266 -0.253904 0.198829 0.202330 0.206334 0.185667 0.217792 0.225179 0.189436 0.192887 0.205176 0.186568 0.215351 0.229015 0.181639 0.218783 0.191941 0.192509 0.208323 0.215839 0.206776 0.211791 0.216906 0.211236 0.264151 0.245204 0.228891 0.228891 0.287921 0.291508 0.220772 0.225026 0.225818 0.00000 1.53925373e+00 -5.50652601e-01 4.26585367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9124 -1.3996 1.0843 4.2943 -145.8763 -145.0720 -145.4296 2.0031 -6.0842 -4.3391 -0.4170 0.3873 0.0297 2.0031 -6.0842 -4.3391 45.0933 -53.1837 118.1605 4.0841 -14.9508 60.2609 3.1848 16.0683 18.5406 23.9139 -9903.8345 -4474.1288 -4071.8214 1008.9711 -1825.8142 1051.5848 1131.1981 -1860.4717 994.1268 -2345.2131 -2321.4859 -1303.5834 283.6253 -564.9040 272.1848 0 -1018.7839972 7.68E-9 8.484E-6 -0.3100303,0.2879438,0.0220865,1.4892406,-4.5234675,-3.2260145 C01 [X(C20H31N3O1)] 1.5392537 -0.5506526 0.4265854 @ -0.000004298 -0.000000904 -0.000036901 0.000008341 0.000007889 0.000017544 -0.000001559 0.000015440 -0.000010054 -0.000000260 -0.000003542 -0.000004613 0.000004684 -0.000003492 -0.000002040 -0.000011197 -0.000010186 -0.000008821 -0.000009398 0.000019354 -0.000019825 -0.000001666 0.000005996 0.000002717 -0.000013351 0.000003543 0.000001519 0.000022596 -0.000005306 0.000030712 0.000026441 -0.000003894 0.000016055 -0.000000278 0.000003945 0.000004701 -0.000004859 0.000009073 -0.000008503 -0.000001578 0.000002771 -0.000000267 -0.000010738 0.000005948 0.000026304 -0.000006992 -0.000021371 -0.000014950 0.000009446 -0.000006924 -0.000012324 0.000010529 0.000000802 0.000019503 -0.000010569 0.000020286 0.000013574 0.000005183 0.000009953 -0.000009132 -0.000001772 -0.000000859 -0.000013241 -0.000000401 -0.000003733 -0.000004819 0.000003294 -0.000004198 -0.000006373 0.000003231 -0.000000681 -0.000003117 0.000005350 0.000002979 0.000006626 -0.000001508 0.000001476 0.000009302 -0.000005339 -0.000006061 0.000002210 -0.000000841 0.000000088 -0.000002755 -0.000000084 -0.000007323 0.000010335 0.000009953 -0.000006504 0.000001277 -0.000000713 -0.000002220 -0.000000303 -0.000000269 -0.000009899 0.000007145 0.000001184 0.000001990 0.000002237 0.000003189 0.000000697 0.000002328 0.000005709 0.000001971 -0.000003477 -0.000007899 -0.000003674 -0.000002214 -0.000011549 0.000000852 -0.000008479 -0.000011226 0.000000425 0.000002834 -0.000002753 0.000000162 0.000002150 0.000000803 -0.000000288 0.000003616 0.000001509 -0.000000133 0.000006316 -0.000002440 0.000002065 0.000004281 -0.000003221 0.000001115 0.000003126 -0.000004008 0.000000923 0.000002754 0.000000159 0.000000799 0.000000317 -0.000001987 -0.000000778 0.000000186 -0.000002686 0.000007229 0.000011153 0.000003622 -0.000002813 -0.000011961 -0.000000168 -0.000007224 -0.000001621 0.000004515 -0.000004906 -0.000003221 -0.000003439 -0.000004114 -0.000006049 0.000001085 -0.000000521 -0.000003501 0.000003438 -0.000002816 -0.000002077 0.000002280 -0.000001796 -0.000005702 0.000002506 -0.000001610 -0.000004478 298.2334999999998 AuxInfo=1/0/N:13,14,19,11,12,8,9,24,22,23,20,21,5,6,7,10,16,17,18,15,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.2/rA:55ONNN2CCCCCCCCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s8;s9;s11;s12;s1s3;s15;s4s16;s3;s17;s18;s18;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000209213 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H31N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:13,14,19,11,12,8,9,24,22,23,20,21,5,6,7,10,16,17,18,15,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.2/rA:55ONNN2CCCCCCCCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s8;s9;s11;s12;s1s3;s15;s4s16;s3;s17;s18;s18;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1043.inp" -scrdir="/scratch/" chk=000209213-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 000209213 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000512 0.000080 0.083303 0.023348 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.567918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1980.4719527376 302 700 302 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 55 55 55 1.00e+00 60 F C20H31N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:13,14,19,11,12,8,9,24,22,23,20,21,5,6,7,10,16,17,18,15,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.2/rA:55ONNN2CCCCCCCCCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s7;s8;s9;s11;s12;s1s3;s15;s4s16;s3;s17;s18;s18;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2665692 0.0984756 0.0838715 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= 21321 NPrTT= 106627 LenC2= 17137 LenP2D= 50807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.24D-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= 287 287 288 288 288 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1018.27845957362 -1018.36963164866 -0.091172075039 -1018.68206476475 -0.312433116085 -1018.68145989368 0.000604871068 -1018.78177415177 -0.100314258095 -1018.78328283992 -0.001508688144 -1018.78370731355 -0.000424473633 -1018.78383720886 -0.000129895310 -1018.78385198917 -0.000014780306 -1018.78394149285 -0.000089503684 -1018.78394607437 -0.000004581514 -1018.78394550921 0.000000565157 -1018.78394626982 -0.000000760610 -1018.78394627975 -0.000000009930 -1018.78394627995 -0.000000000199 -1018.78394628006 -0.000000000108 -1018.78394628009 -0.000000000037 -1018.78394628 17 1.013513976332e+03 -6.328822979956e+03 2.316053104607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 939524096 MDV= 939335839 LenX= 939335839 LenY= 939244194 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523240 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= 650000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.08D+02 1.07D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.57D+02 2.64D+00. 165 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 5.02D-01 5.85D-02. 165 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.53D-04 9.16D-04. 83 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.50D-08 1.29D-05. 7 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.81D-12 8.96D-08. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 8.38D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 752 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.816 -22.632 267.465 1.383 37.800 186.549 474.116 -38.192 448.880 12.083 92.587 305.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7615.600S 2017-11-12T15:31:36.000+01:00 -18.80843 -14.07011 -14.00467 -13.99437 -9.99267 -9.95993 -9.94709 -9.93068 -9.92576 -9.92365 -9.92192 -9.90042 -9.89928 -9.89682 -9.89677 -9.89497 -9.89396 -9.89323 -9.89292 -9.89173 -9.88831 -9.88829 -9.88363 -9.88157 -0.99387 -0.94437 -0.84299 -0.79194 -0.75053 -0.72213 -0.72099 -0.70794 -0.68180 -0.67253 -0.66656 -0.65870 -0.63500 -0.62723 -0.58570 -0.57268 -0.55836 -0.54546 -0.53420 -0.52126 -0.51308 -0.50758 -0.49626 -0.48874 -0.44895 -0.44516 -0.43624 -0.43181 -0.41567 -0.41395 -0.40411 -0.40315 -0.39388 -0.39126 -0.38736 -0.37713 -0.37650 -0.37334 -0.36841 -0.36339 -0.36117 -0.35800 -0.34815 -0.34208 -0.33517 -0.33250 -0.32443 -0.32128 -0.31792 -0.31396 -0.30721 -0.30178 -0.29594 -0.28984 -0.28846 -0.28696 -0.28566 -0.28184 -0.28027 -0.27762 -0.24765 -0.22807 -0.21875 -0.19220 -0.18590 -0.16722 -0.04360 -0.02953 0.01152 0.03068 0.03625 0.06694 0.07275 0.08189 0.08507 0.09248 0.09383 0.09730 0.10342 0.10998 0.11173 0.11285 0.11625 0.12375 0.12443 0.12949 0.13714 0.14055 0.14360 0.14528 0.14819 0.15016 0.15635 0.15775 0.15966 0.16453 0.16812 0.17120 0.17386 0.17550 0.17747 0.17993 0.18276 0.18472 0.18714 0.19428 0.19622 0.19772 0.19943 0.20805 0.21370 0.21757 0.22242 0.22673 0.23119 0.23488 0.23912 0.24412 0.24621 0.24890 0.25387 0.26027 0.26706 0.26978 0.27359 0.27389 0.27785 0.28318 0.28899 0.29119 0.29445 0.29789 0.29947 0.30992 0.31279 0.31516 0.31868 0.32909 0.33210 0.33630 0.34019 0.35012 0.35181 0.35715 0.36019 0.36718 0.37597 0.37854 0.38463 0.38645 0.39094 0.39374 0.40035 0.40063 0.40423 0.40872 0.41589 0.42438 0.42634 0.42892 0.43388 0.44100 0.44451 0.45487 0.46207 0.46457 0.47625 0.48275 0.48745 0.49041 0.49629 0.50117 0.50986 0.51834 0.53877 0.55026 0.56464 0.56787 0.58206 0.58486 0.60422 0.62054 0.62565 0.62836 0.63571 0.64777 0.65819 0.67258 0.70797 0.72999 0.74045 0.75289 0.79544 0.81699 0.82621 0.84234 0.85267 0.87778 0.88593 0.88986 0.90065 0.90231 0.91067 0.91938 0.92789 0.93166 0.93874 0.95570 0.96587 0.97254 0.98833 0.99102 0.99635 1.00777 1.01595 1.01964 1.03179 1.04542 1.05543 1.06560 1.07177 1.07395 1.07870 1.08575 1.08974 1.09516 1.10231 1.11039 1.11788 1.12936 1.14268 1.15220 1.15547 1.17800 1.19975 1.20444 1.20875 1.21643 1.23298 1.26015 1.27589 1.28282 1.31388 1.32406 1.32837 1.38676 1.41032 1.42697 1.44308 1.48730 1.50500 1.53198 1.58006 1.80124 22.29873 22.37573 22.48003 22.50698 22.51072 22.52051 22.56814 22.57149 22.58261 22.60318 22.63577 22.63755 22.64238 22.64664 22.65634 22.66976 22.67506 22.69181 22.72899 22.78230 31.50729 31.54364 31.55066 41.54889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283524 -0.114699 -0.300782 -0.096262 -0.381378 -0.360277 -0.409248 -0.355427 -0.354109 -0.257566 -0.330094 -0.340051 -0.693115 -0.692331 0.388695 -0.533368 0.195252 0.381690 -0.763841 -0.354291 -0.393663 -0.219617 -0.206260 -0.253902 0.198811 0.202290 0.206299 0.185650 0.217767 0.225220 0.189436 0.192912 0.205140 0.186603 0.215370 0.228990 0.181651 0.218783 0.191914 0.192485 0.208292 0.215802 0.206751 0.211790 0.216900 0.211236 0.264177 0.245205 0.228883 0.228876 0.287894 0.291423 0.220761 0.225025 0.225828 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 O N N N C C C C C C C C C C C C C C C C C C C C -0.283524 -0.114699 -0.300782 -0.096262 0.019724 0.031672 0.033739 0.026921 0.037635 0.186795 0.070340 0.044349 -0.062270 -0.052405 0.388695 -0.269191 0.195252 0.381690 -0.060877 -0.066396 -0.102239 0.001144 0.018765 -0.028074 0.00000 -1.65795403e+00 -1.65454646e-01 -2.79190974e-01 2.91816192e+02 -2.26321071e+01 2.67465486e+02 1.38296606e+00 3.78003078e+01 1.86548853e+02 -9.2017 -4.7560 -1.3747 -0.0007 0.0002 0.0004 8.8277 13.2585 16.3830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3973 12.9480 16.0641 23.9265 26.9678 36.9727 53.4194 57.2753 63.9290 84.6662 88.0092 106.8044 117.5327 129.3934 138.1482 148.5930 190.0653 199.0774 208.9665 214.1120 231.3180 236.2962 240.9557 268.9877 299.1682 308.1038 326.1745 357.4864 379.6765 388.3263 389.8987 408.4984 464.0332 468.0462 514.1103 535.1448 581.5530 612.6301 622.7556 641.1602 658.5808 668.6664 697.7639 731.2045 732.2456 765.7015 768.1338 774.7486 792.0067 795.7851 815.2122 818.8342 850.2205 877.7963 899.8429 925.5988 928.5392 941.0535 943.9046 976.5566 981.6435 983.7176 985.2124 990.7631 995.8186 1018.9454 1021.3777 1035.9761 1045.8034 1049.1437 1062.1358 1063.9794 1077.6167 1079.4260 1096.2055 1101.2656 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