Gaussian 09 GINC-KIMIK2119 CBGUSER 000153594 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.2789999999997 0 1 AuxInfo=1/0/N:17,29,21,24,20,19,18,25,28,23,26,16,14,27,9,22,12,10,7,11,13,8,15,6,3,4,2,5,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.2/rA:52ONNN2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s7;;s9s11;s2s10;s7s11;s3s4s11;s10;s9;s3;s12;s13;s18;s1s16;s5s21;s20s22;s4s19;s5;s5s6;s6s26;s1;s14;s2;s16;s17;s17;s17;s18;s18;s19;s3;s21;s21;s20;s23;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3358.inp" -scrdir="/scratch/" chk=000153594.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153594 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 24 25 26 26 27 28 29 29 29 22 29 8 13 31 15 18 39 15 25 23 26 27 27 28 8 10 14 9 12 17 13 16 12 14 15 19 20 30 22 32 33 34 35 21 36 37 25 38 24 42 23 40 41 24 43 44 45 46 28 47 48 49 50 51 52 1.3625 1.4261 1.3752 1.3748 1.0101 1.4184 1.4259 1.0143 1.352 1.3489 1.4599 1.3561 1.3568 1.3146 1.3724 1.3928 1.4313 1.4104 1.4005 1.4056 1.4972 1.3948 1.4107 1.4089 1.4085 1.396 1.3993 1.3996 1.0856 1.3995 1.0833 1.0954 1.0953 1.0933 1.5257 1.0973 1.096 1.3864 1.0849 1.3974 1.0848 1.5303 1.0971 1.0978 1.3928 1.0962 1.0959 1.0876 1.0851 1.3752 1.0811 1.0816 1.0802 1.095 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 8 13 15 15 18 15 23 23 26 27 8 8 10 2 2 7 8 8 12 7 7 13 12 12 14 9 9 11 2 2 10 7 7 11 3 3 4 10 10 22 9 9 9 33 33 34 3 3 3 21 21 36 12 12 25 13 13 24 18 18 18 23 23 40 1 1 16 5 5 5 21 21 43 20 20 22 4 4 19 5 5 28 5 5 6 6 6 26 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 13 31 31 18 39 39 25 26 27 27 28 10 14 14 7 9 9 12 17 17 13 16 16 14 15 15 11 19 19 10 20 20 11 30 30 4 11 11 22 32 32 33 34 35 34 35 35 21 36 37 36 37 37 25 38 38 24 42 42 23 40 41 40 41 41 16 24 24 21 43 44 43 44 44 22 45 45 19 46 46 28 47 47 6 48 48 26 49 49 50 51 52 51 52 52 117.0173 110.8268 125.2286 123.9446 122.6225 116.3757 117.8578 116.3236 125.7093 125.648 108.6427 104.7523 107.4069 118.5637 134.0294 107.2326 129.9192 122.8481 118.3011 120.1429 121.5559 107.3527 134.089 118.5583 120.4977 117.4389 122.0634 120.0489 121.1103 118.8408 107.1809 130.0535 122.7656 119.7405 117.9346 122.322 116.2106 119.1792 124.6101 119.3513 116.7504 123.8983 110.4051 110.3997 113.0876 109.3247 106.7248 106.735 110.7236 110.8433 109.9871 108.3413 109.4288 107.4375 118.6522 122.9829 118.3649 117.6091 121.4382 120.9527 112.5038 109.0195 109.5326 109.7119 109.4533 106.4354 119.5536 119.7215 120.7249 111.9975 107.2767 106.6843 111.0018 111.8289 107.7952 120.9907 119.0697 119.9396 124.1344 115.1568 120.7088 104.2365 123.2915 132.4719 111.2045 123.1947 125.6008 111.164 121.2927 127.5433 107.1393 111.6083 111.6136 106.8867 106.8843 112.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 29 29 22 22 22 13 13 31 31 8 8 31 31 18 18 39 39 15 15 15 39 39 39 25 25 15 15 26 26 26 27 27 27 23 23 27 27 23 23 26 26 28 28 27 27 10 10 14 14 8 8 14 14 8 8 10 10 2 2 7 7 8 8 17 17 8 8 8 12 12 12 7 7 16 16 7 7 13 13 14 14 15 15 12 12 15 15 12 12 14 14 9 9 11 11 2 2 10 10 10 10 32 32 3 3 3 36 36 36 37 37 37 12 12 38 38 13 13 42 42 18 18 18 40 40 40 41 41 41 1 1 16 16 5 5 47 47 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 26 26 26 26 22 22 29 29 29 8 8 8 8 13 13 13 13 15 15 15 15 18 18 18 18 18 18 15 15 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 28 28 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 12 12 12 12 17 17 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 21 25 25 25 25 24 24 24 24 23 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 16 24 50 51 52 7 9 7 9 10 20 10 20 4 11 4 11 21 36 37 21 36 37 3 11 19 46 21 43 44 21 43 44 28 47 28 47 6 48 6 48 5 48 26 49 2 9 2 9 13 16 13 16 11 30 11 30 12 17 12 17 11 19 11 19 33 34 35 33 34 35 2 20 2 20 22 32 22 32 9 19 9 19 7 30 7 30 3 4 3 4 25 38 25 38 24 42 24 42 1 24 1 24 23 40 41 23 40 41 23 40 41 4 46 4 46 22 45 22 45 5 43 44 5 43 44 5 43 44 20 45 20 45 6 49 6 49 -0.0664 179.9992 -179.971 63.3424 -63.2844 0.0078 179.9989 -179.9985 -0.0075 -0.004 179.9997 -179.9977 0.0059 20.0312 -159.9999 -139.4688 40.5 160.2642 39.9959 -78.6684 -40.5218 -160.79 80.5457 179.9854 0.0184 -0.0253 179.9905 -89.9946 147.9698 32.6709 89.9897 -32.0458 -147.3447 179.9794 0.0712 -0.0072 -179.9154 179.9998 -0.0877 -0.0136 179.8989 0.0281 -179.8819 -0.0331 179.9599 -0.0084 179.9998 179.9884 -0.0034 0.0061 179.9989 -179.99 0.0029 -0.0008 179.395 179.995 -0.6093 -179.9844 -0.0406 0.0054 179.9491 -0.0032 179.9873 -179.9461 0.0445 119.5591 -119.4404 0.064 -60.499 60.5014 -179.9942 -0.0014 179.9953 -179.9955 0.0011 -179.9938 0.0163 -0.0016 -179.9915 -0.0008 -179.9916 179.9913 0.0006 0.0028 -179.3654 -179.9889 0.6428 -179.9727 -0.0067 0.0193 179.9853 -179.9974 0.0156 -0.0068 -179.9938 179.9977 -0.0063 0.0019 179.9978 -179.9348 -0.001 0.0544 179.9882 -59.818 178.2453 62.1519 61.932 -60.0048 -176.0982 178.7848 56.848 -59.2454 0.0201 -179.9965 -179.9922 -0.0089 -0.0045 179.9812 179.9995 -0.0148 179.6351 -60.485 59.9408 -58.8216 61.0583 -178.5159 57.6203 177.5002 -62.074 179.9378 -0.0478 0.0041 -179.9814 0.025 -179.9674 179.9209 -0.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 312 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 52 52 52 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= 24310 NPrTT= 124929 LenC2= 19472 LenP2D= 58676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.45D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00366 0.00403 0.00509 0.00853 0.00890 0.01270 0.01375 0.01476 0.01547 0.01857 0.01918 0.01953 0.01985 0.02011 0.02018 0.02023 0.02030 0.02035 0.02049 0.02077 0.02080 0.02089 0.02105 0.02113 0.02144 0.02147 0.02156 0.02173 0.02179 0.02203 0.02243 0.02273 0.02330 0.02351 0.02447 0.02476 0.03059 0.03878 0.04089 0.04375 0.04839 0.05090 0.05442 0.06029 0.07047 0.07176 0.08387 0.09458 0.09805 0.10023 0.10690 0.12305 0.12981 0.14500 0.15578 0.15906 0.15952 0.15996 0.15998 0.16000 0.16001 0.16003 0.16004 0.16005 0.16009 0.16025 0.16032 0.16081 0.16096 0.16108 0.16705 0.21315 0.21960 0.22447 0.22449 0.22708 0.23062 0.23349 0.23548 0.23748 0.23939 0.24139 0.24511 0.24639 0.24745 0.24798 0.24993 0.25024 0.25094 0.25196 0.25687 0.27030 0.29567 0.30978 0.32250 0.32810 0.33966 0.34025 0.34062 0.34142 0.34185 0.34199 0.34202 0.34205 0.34232 0.34344 0.34382 0.34516 0.35112 0.35315 0.35402 0.35426 0.35462 0.35758 0.35820 0.35905 0.35995 0.37276 0.37940 0.38432 0.39377 0.40658 0.41291 0.41665 0.42312 0.42563 0.43305 0.43854 0.44092 0.44525 0.44751 0.44929 0.45075 0.45327 0.45819 0.45962 0.46109 0.46435 0.46520 0.47434 0.47571 0.49294 0.50576 0.51885 0.52991 0.53679 0.54684 0.56055 0.63070 RFO step: Lambda=-3.63643415D-07. 1 2 3 0.00251128 0.00000246 0.00000000 0.00000459 0.00000441 0.00000441 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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2.64446 2.65034 2.71755 2.86726 2.70624 2.67731 2.75331 2.69213 2.76880 2.72099 2.66614 2.07153 2.67108 2.06707 2.09043 2.09071 2.08543 2.92661 2.08475 2.09251 2.62936 2.06440 2.65850 2.06921 2.92137 2.09373 2.09386 2.69411 2.08572 2.08479 2.06739 2.07073 2.64230 2.05455 2.05587 2.05528 2.07862 2.09437 2.09434 2.04698 1.91472 2.18845 2.18002 2.15740 2.07029 2.05481 2.05960 2.20930 2.20936 1.86236 1.83264 1.86938 2.08619 2.32762 1.88005 2.25795 2.14517 2.04370 2.12769 2.11179 1.86398 2.32249 2.09671 2.09280 2.04711 2.14327 2.10786 2.12123 2.05407 1.89665 2.26521 2.12133 2.09056 2.07139 2.12120 2.03634 2.09654 2.15031 2.06290 2.10057 2.11972 1.94486 1.94480 1.96187 1.86893 1.86925 1.86915 1.99003 1.86501 1.89518 1.91829 1.90279 1.88995 2.08681 2.10796 2.08841 2.05904 2.12570 2.09844 1.96420 1.89355 1.92227 1.90799 1.90953 1.86346 2.17483 1.99426 2.11410 1.95986 1.89651 1.90158 1.92002 1.92180 1.86121 2.11228 2.11342 2.05748 2.16819 2.00610 2.10886 1.84879 2.12978 2.30447 1.95364 2.13931 2.19015 1.92733 2.11425 2.24158 1.83714 1.94439 1.94412 1.91265 1.91281 1.91133 -0.00339 3.13819 -3.14104 1.07049 -1.06933 -0.00096 3.13536 3.14107 -0.00579 -0.00047 3.14067 3.14069 -0.00135 -0.08243 3.05915 3.09981 -0.04179 1.78682 -0.33623 -2.37131 -1.39509 2.76504 0.72997 -3.14038 0.00122 0.01694 -3.13298 -1.43887 2.71633 0.69489 1.62239 -0.50559 -2.52703 3.08065 -0.07730 0.00637 3.13161 -3.08134 0.07344 -0.00708 -3.13548 0.00462 3.13256 -0.00039 -3.13435 0.00198 -3.13476 -3.13878 0.00766 -0.00223 3.14017 3.13836 -0.00242 0.00094 -3.13282 -3.13956 0.00987 -3.14077 -0.00204 -0.00516 3.13357 -0.00551 3.12961 3.13891 -0.00915 2.11311 -2.08368 0.01463 -1.03145 1.05494 -3.12994 0.00168 -3.13950 -3.14060 0.00140 3.13942 -0.00285 -0.00127 3.13964 0.01386 -3.12150 -3.12809 0.01974 -0.01132 3.12220 3.13064 -0.01902 3.12235 -0.01925 -0.01961 3.12198 -3.13916 0.00060 -0.00384 3.13592 3.14152 -0.00012 -0.00057 3.14097 -3.14122 0.00039 0.00106 -3.14052 -1.13907 3.03054 0.99671 0.95426 -1.15931 3.09004 3.02327 0.90969 -1.12414 -0.01556 3.13483 3.12785 -0.00495 -0.00033 3.14135 3.14131 -0.00020 3.13820 -1.03045 1.01595 -1.03968 1.07485 3.12125 0.99526 3.10979 -1.12699 -3.14115 0.00035 0.00043 -3.14125 -0.00381 3.12944 -3.12674 0.00651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.009672 0.002512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.156833e-06 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 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 24 25 26 26 27 28 29 29 29 22 29 8 13 31 15 18 39 15 25 23 26 27 27 28 8 10 14 9 12 17 13 16 12 14 15 19 20 30 22 32 33 34 35 21 36 37 25 38 24 42 23 40 41 24 43 44 45 46 28 47 48 49 50 51 52 1.4089 1.4618 1.4043 1.4096 1.0163 1.3904 1.4711 1.0175 1.3547 1.3788 1.4756 1.4016 1.3934 1.3498 1.4051 1.4511 1.46 1.3994 1.4025 1.4381 1.5173 1.4321 1.4168 1.457 1.4247 1.4652 1.4399 1.4108 1.0962 1.4135 1.0939 1.1062 1.1063 1.1036 1.5487 1.1032 1.1073 1.3914 1.0924 1.4068 1.095 1.5459 1.108 1.108 1.4256 1.1038 1.1032 1.094 1.0958 1.3982 1.0872 1.0879 1.0876 1.1 1.1083 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 8 8 13 15 15 18 15 23 23 26 27 8 8 10 2 2 7 8 8 12 7 7 13 12 12 14 9 9 11 2 2 10 7 7 11 3 3 4 10 10 22 9 9 9 33 33 34 3 3 3 21 21 36 12 12 25 13 13 24 18 18 18 23 23 40 1 1 16 5 5 5 21 21 43 20 20 22 4 4 19 5 5 28 5 5 6 6 6 26 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 13 31 31 18 39 39 25 26 27 27 28 10 14 14 7 9 9 12 17 17 13 16 16 14 15 15 11 19 19 10 20 20 11 30 30 4 11 11 22 32 32 33 34 35 34 35 35 21 36 37 36 37 37 25 38 38 24 42 42 23 40 41 40 41 41 16 24 24 21 43 44 43 44 44 22 45 45 19 46 46 28 47 47 6 48 48 26 49 49 50 51 52 51 52 52 117.2811 109.7055 125.3876 124.9069 123.6298 118.6095 117.7219 118.0109 126.5955 126.5811 106.7044 105.0044 107.1062 119.5317 133.3621 107.7197 129.3727 122.9069 117.096 121.9085 120.9953 106.7992 133.0654 120.1354 119.9031 117.2893 122.8076 120.7753 121.5331 117.6905 108.6693 129.789 121.5418 119.7816 118.6742 121.5425 116.6691 120.1305 123.2004 118.1937 120.3568 121.4495 111.4351 111.4264 112.4055 107.0822 107.1053 107.0899 114.0226 106.834 108.612 109.9176 109.0182 108.2761 119.564 120.7802 119.6557 117.9746 121.7957 120.2297 112.5282 108.4836 110.1526 109.3232 109.418 106.7617 124.6069 114.264 121.129 112.3128 108.65 108.9421 110.0027 110.114 106.6438 121.0255 121.0892 117.8853 124.2283 114.9396 120.8305 105.9291 122.0291 132.0336 111.9348 122.5741 125.4868 110.4258 121.1406 128.4322 105.2608 111.4083 111.3895 109.5871 109.5965 109.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 22 22 22 13 13 31 31 8 8 31 31 18 18 39 39 15 15 15 39 39 39 25 25 15 15 26 26 26 27 27 27 23 23 27 27 23 23 26 26 28 28 27 27 10 10 14 14 8 8 14 14 8 8 10 10 2 2 7 7 8 8 17 17 8 8 8 12 12 12 7 7 16 16 7 7 13 13 14 14 15 15 12 12 15 15 12 12 14 14 9 9 11 11 2 2 10 10 10 10 32 32 3 3 3 36 36 36 37 37 37 12 12 38 38 13 13 42 42 18 18 18 40 40 40 41 41 41 1 1 16 16 5 5 47 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 26 26 26 22 22 29 29 29 8 8 8 8 13 13 13 13 15 15 15 15 18 18 18 18 18 18 15 15 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 28 28 8 8 8 8 10 10 10 10 14 14 14 14 9 9 9 9 12 12 12 12 17 17 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 21 25 25 25 25 24 24 24 24 23 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 16 24 50 51 52 7 9 7 9 10 20 10 20 4 11 4 11 21 36 37 21 36 37 3 11 19 46 21 43 44 21 43 44 28 47 28 47 6 48 6 48 5 48 26 49 2 9 2 9 13 16 13 16 11 30 11 30 12 17 12 17 11 19 11 19 33 34 35 33 34 35 2 20 2 20 22 32 22 32 9 19 9 19 7 30 7 30 3 4 3 4 25 38 25 38 24 42 24 42 1 24 1 24 23 40 41 23 40 41 23 40 41 4 46 4 46 22 45 22 45 5 43 44 5 43 44 5 43 44 20 45 20 45 6 49 6 -0.1726 179.8233 -179.9709 61.3298 -61.2702 -0.0558 179.6216 179.9488 -0.3738 -0.0269 179.9492 179.9685 -0.0554 -4.7958 175.238 177.5252 -2.441 102.6231 -19.0133 -135.6038 -79.6787 158.685 42.0944 -179.8577 0.1073 0.9593 -179.4974 -82.6892 155.3896 39.5767 92.8091 -29.112 -144.925 176.6157 -4.3117 0.3887 179.4613 -176.6065 4.1145 -0.3789 -179.6578 0.2002 179.4539 0.057 -179.5503 0.1148 -179.5882 -179.8337 0.4634 -0.1297 179.9113 179.8086 -0.1504 0.0489 -179.4857 -179.8834 0.5821 -179.9505 -0.1194 -0.3165 179.5146 -0.3168 179.3042 179.8505 -0.5285 120.9785 -119.479 0.7368 -59.1969 60.3455 -179.4386 0.0977 -179.8808 -179.937 0.0846 179.8789 -0.1628 -0.0757 179.8825 0.8132 -178.822 -179.2143 1.1505 -0.6646 178.8562 179.3644 -1.1148 178.8187 -1.1451 -1.2096 178.8266 -179.8489 0.0384 -0.2166 179.6706 179.9957 -0.0074 -0.0308 179.9661 -179.9868 0.0175 0.0554 -179.9403 -65.2191 173.6916 57.1668 54.6969 -66.3924 177.0828 173.2322 52.1429 -64.3819 -0.9005 179.5817 179.211 -0.3068 -0.0287 179.9831 179.9743 -0.0138 179.8596 -58.9925 58.2606 -59.5326 61.6154 178.8685 57.0603 178.2082 -64.5387 -179.9603 0.0282 0.0358 -179.9756 -0.2825 179.2884 -179.224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 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-0.04342 -0.01710 -0.00692 -0.00440 0.02043 -0.00932 -0.00106 -0.00622 -0.01589 0.00206 0.00622 -0.01799 -0.00058 0.00876 -0.02086 -0.03643 -0.00932 -0.00938 -0.00016 -0.04042 -0.00794 0.00422 0.05965 -0.09250 0.02922 -0.00527 -0.02860 0.00745 -0.00595 0.04192 0.02865 0.00182 -0.02433 0.06344 -0.03099 -0.00479 0.00275 -0.01454 0.00585 -0.01523 0.00903 0.00528 0.00621 -0.00414 -0.00043 -0.00341 -0.01528 0.01735 0.00272 -0.00136 0.01715 -0.03036 0.00289 0.00708 -0.01034 -0.01559 -0.01082 -0.00337 0.00262 -0.00255 -0.00765 0.02983 -0.03482 -0.00745 0.02377 0.00041 0.01819 0.01710 -0.01757 0.00475 -0.03050 0.00231 0.01632 -0.03881 0.02951 0.04833 0.01618 -0.03445 0.03764 -0.01555 0.00045 -0.02017 0.02419 -0.03027 -0.02442 -0.04084 0.02113 -0.02664 -0.03061 0.04260 0.02685 0.07173 0.03894 -0.04246 0.02253 -0.05636 0.02909 0.04619 -0.01081 0.00925 -0.04605 0.06436 -0.01983 -0.03924 0.04636 -0.00891 0.02585 -0.01112 0.03919 0.04326 0.01145 0.04423 -0.02075 -0.01140 -0.03154 -0.02548 -0.03002 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0.00001 0.00004 0.00009 0.00022 -0.00003 0.00015 0.00029 0.00030 -0.00002 0.00001 0.00045 0.00035 -0.00104 0.00006 -0.00001 0.00010 -0.00238 -0.00009 -0.00134 -0.00091 0.00063 0.00015 -0.00118 0.00079 -0.00154 -0.00076 -0.00094 -0.00254 0.00086 0.00078 -0.00145 0.00379 0.00321 0.00064 0.00661 0.00648 0.01152 -0.00825 0.00709 -0.01040 -0.00200 -0.00048 -0.01552 0.00330 -0.02370 -0.02813 0.02437 -0.01918 0.01165 -0.00674 -0.00425 -0.10360 0.00683 0.01791 0.01887 0.01587 0.00247 0.00519 -0.00105 -0.02188 0.00466 -0.00580 -0.00003 -0.00763 0.02172 0.00397 0.03630 -0.00206 -0.02673 0.00425 0.07378 0.05816 -0.01080 0.02754 0.00110 -0.03056 -0.03384 -0.11367 -0.04330 0.08010 0.00502 -0.00701 -0.02536 -0.07864 0.01065 -0.00162 0.00337 0.07203 0.06320 -0.01187 0.01717 0.00566 0.00270 -0.10582 0.09564 -0.00410 -0.01415 -0.06623 -0.02532 -0.11916 0.24653 -1.07108 -0.40744 -0.12741 -0.16235 0.26158 -0.25803 -0.02303 -0.13236 0.01296 0.01130 0.03358 -0.27537 0.04297 0.04283 -0.15337 -0.13907 0.03437 -0.10795 0.16107 -0.36695 -0.05778 0.14835 0.86845 -1.41534 0.42988 -0.08952 -0.33977 0.06257 -0.05043 0.52317 0.28589 0.06834 -0.20610 0.47932 -0.19761 -0.05400 0.08367 -0.12462 -0.01872 -0.18439 0.06361 -0.00126 0.13901 0.01591 -0.05355 -0.00950 -0.06476 0.12726 0.08764 0.04542 0.03575 -0.22876 0.01900 0.02975 -0.12844 -0.05896 -0.21241 -0.07074 0.01652 -0.01255 -0.00151 0.12172 -0.14558 -0.04222 0.15399 0.00811 0.11952 0.04281 -0.07379 -0.01412 -0.16477 0.01374 0.05432 -0.20071 0.12948 0.15850 0.06230 -0.12017 0.08181 -0.06439 -0.02182 -0.07867 0.08921 -0.07563 -0.08185 -0.11805 0.09390 -0.00659 -0.16273 0.14438 0.09229 0.21345 0.13896 -0.10200 0.08430 -0.15455 0.00586 0.10169 -0.06967 0.00851 -0.10102 0.08613 -0.10907 -0.13230 0.13418 -0.00388 0.14476 -0.01585 0.01861 -0.09036 0.00473 0.06360 0.01499 0.03052 -0.01134 0.01067 0.03922 0.04501 0.06325 -0.01670 0.08146 0.05735 0.00487 -0.00940 0.11505 0.30706 0.09812 0.29751 -0.44257 0.32356 0.00624 -0.73363 -0.19700 -0.00067 0.45605 0.22010 -0.39392 -0.01909 0.06765 -1.09478 -0.65412 0.01805 0.01348 -0.28439 -0.05498 -0.09017 -0.04202 -0.14854 -0.26866 0.16168 0.11314 0.10281 -0.14459 0.12073 -0.27989 0.39459 0.36467 1.92924 -0.04216 0.91351 -0.13159 -0.28246 -0.17490 0.07083 -0.04268 0.10034 -0.00375 0.33421 -0.08509 -0.02278 0.07097 0.01923 -0.10368 -0.07117 -0.12638 0.09269 -0.33404 -0.06483 0.04605 0.08636 -0.13901 0.15088 -0.24165 -0.08399 -0.17183 0.02925 -0.09246 -0.15635 -0.04656 -0.02170 0.06320 -0.00269 -0.40831 -0.00870 -0.00046 0.01688 0.00280 0.02283 -0.01406 -0.18084 -0.00047 -0.00616 -0.02036 -0.00618 0.01686 -0.00941 -0.00115 0.00077 0.00614 -0.02079 0.03841 0.01219 -0.01499 0.01740 -0.02045 0.00467 0.00036 -0.00132 0.00058 -0.00079 0.00089 0.05116 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -5.7625 1.2347 -0.9299 5.9662 -184.9659 -176.9175 -171.8124 4.0475 -14.7133 10.8904 -7.0673 0.9811 6.0862 4.0475 -14.7133 10.8904 -525.2398 -4.9729 -1.3771 -36.5158 174.8887 -8.7323 -1.9176 5.4476 -3.5429 35.0779 -14133.6636 -7795.8124 -502.9590 1135.9895 -518.0825 -347.9519 131.8803 32.5962 -16.4860 -3487.0416 -2196.2644 -1444.3503 185.5875 -108.6222 41.4066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2789999999997 AuxInfo=1/0/N:17,29,21,24,20,19,18,25,28,23,26,16,14,27,9,22,12,10,7,11,13,8,15,6,3,4,2,5,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.2/rA:52ONNN2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s7;;s9s11;s2s10;s7s11;s3s4s11;s10;s9;s3;s12;s13;s18;s1s16;s5s21;s20s22;s4s19;s5;s5s6;s6s26;s1;s14;s2;s16;s17;s17;s17;s18;s18;s19;s3;s21;s21;s20;s23;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2265623 0.0723406 0.0604521 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= 325 325 325 325 325 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 24310 NPrTT= 124929 LenC2= 18724 LenP2D= 56302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.61D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1237.16960873848 -1237.31499825318 -0.145389514706 -1237.48199267754 -0.166994424363 -1237.50723022366 -0.025237546117 -1237.56923733101 -0.062007107349 -1237.57432472254 -0.005087391532 -1237.57493291741 -0.000608194866 -1237.57501293461 -0.000080017199 -1237.57501956180 -0.000006627198 -1237.57517362770 -0.000154065897 -1237.57517371900 -0.000000091295 -1237.57517422829 -0.000000509290 -1237.57517455426 -0.000000325977 -1237.57517457919 -0.000000024929 -1237.57517458079 -0.000000001594 -1237.57517458090 -0.000000000118 -1237.57517458094 -0.000000000035 -1237.57517458099 -0.000000000057 -1237.57517458 18 1.233764413975e+03 -7.966704480389e+03 2.951861230598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212290. IVT= 362046 IEndB= 362046 NGot= 2818572288 MDV= 1215496207 LenX= 1215496207 LenY= 1215382870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26714216e+00 4.85783628e-01 -3.65857659e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011336651 -0.035569224 -0.000294794 -0.035260226 0.016578560 0.010612499 -0.034650939 0.000765426 0.010624862 0.018974907 -0.012393949 -0.002431537 -0.026388814 0.036545949 0.005745737 0.031755904 -0.020826469 0.006883600 0.050906770 0.000427347 -0.013940940 -0.013866894 0.032316057 0.006249383 -0.020932289 -0.014593723 0.004241655 0.019923374 -0.028312267 -0.007524865 -0.005378945 -0.026907840 -0.003961077 -0.022318673 -0.001994777 0.004911362 -0.015334333 -0.008812768 0.003194322 -0.012924278 -0.020523144 0.001873391 0.054377836 0.006816120 -0.017804185 0.004023922 0.024058425 0.001023416 -0.001828130 0.001378798 0.000605210 0.017789121 0.008166589 -0.003712911 0.005269092 0.026967770 0.000619785 -0.000602992 0.001739053 0.000278692 -0.000075968 -0.000905146 -0.001934381 0.020019214 0.021170095 -0.003238616 0.001219304 -0.003235876 0.001225241 -0.022666330 -0.007714827 0.005185397 -0.011142839 0.015548011 0.007472868 -0.013106628 -0.017650664 -0.016318074 0.010115726 0.028324782 0.017434885 0.008650881 -0.036096820 -0.012650809 0.011946711 -0.015305519 -0.004347219 0.006698888 -0.001063624 -0.000093226 -0.005140131 0.002956165 0.001651733 0.005665376 -0.004740618 -0.001842659 -0.000706834 0.006693375 0.004333691 -0.002374733 0.007292329 -0.002289306 -0.005056506 -0.004100918 0.000962528 -0.004718260 0.005196225 0.002706280 0.006829418 0.008928530 -0.004039627 -0.005118723 0.001039158 0.001066213 0.000293834 -0.005847941 -0.001661542 0.005038212 0.001947514 0.000392208 0.000552064 -0.004821252 -0.006000833 -0.006492972 -0.000877144 0.001633325 -0.002038292 0.005371240 0.004185939 -0.006616127 0.003185266 -0.000073788 -0.000138712 -0.005580035 -0.000454392 0.000441175 0.007975158 0.000533645 -0.002659004 -0.001005794 -0.001561021 0.000613147 0.003733908 0.002651882 0.001665295 -0.005203266 -0.001335860 -0.002525821 -0.005940380 0.000172844 0.005353646 0.007087638 0.003623320 0.003277227 0.007814493 -0.004584253 0.054377836 0.013559009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.61301023905 -1237.61546818134 -0.002457942286 -1237.61541703158 0.000051149756 -1237.61548445846 -0.000067426876 -1237.61556436161 -0.000079903154 -1237.61556138575 0.000002975859 -1237.61556590032 -0.000004514564 -1237.61556586856 0.000000031755 -1237.61556599261 -0.000000124052 -1237.61556599788 -0.000000005267 -1237.61556599801 -0.000000000134 -1237.61556599809 -0.000000000071 -1237.61556599810 -0.000000000015 -1237.61556600 13 1.231588066730e+03 -7.837037389830e+03 2.888629611265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212290. IVT= 362046 IEndB= 362046 NGot= 2818572288 MDV= 1215496207 LenX= 1215496207 LenY= 1215382870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.646737 22.665180 22.672797 22.706773 22.723783 22.749515 22.774409 22.815778 22.840179 31.457457 31.515227 31.521557 31.524053 31.585636 41.559926 29.116520 22.045713 22.044997 22.045749 22.045695 22.048093 15.955232 15.956852 15.958340 15.952992 15.953528 15.958342 15.958872 15.955878 15.955528 15.954358 15.953677 15.952855 15.951802 15.951684 15.953468 15.956375 15.954974 15.953595 15.954985 15.957372 15.955779 15.956088 15.953291 2.534379 1.809157 1.794440 1.828385 1.853147 1.951646 1.570247 1.625833 1.558534 1.597598 1.652797 1.689849 1.718317 1.668621 1.687924 1.629743 1.539273 1.651146 1.550776 1.546021 1.607903 1.594372 1.604558 1.549606 1.456994 1.461701 1.488966 1.334851 1.452739 1.289333 1.665570 1.420833 1.347838 1.366069 1.288047 1.145289 1.266935 1.405295 1.333176 0.993261 1.278932 1.294327 1.357751 1.375381 1.376837 1.010654 1.381010 1.373946 1.322048 1.533912 1.361231 1.357861 1.355570 1.262706 1.468866 1.202170 1.504132 1.291712 1.166893 1.536903 1.241964 2.103313 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2.275137 2.172075 1.605709 2.767436 2.113903 2.168090 1.920135 2.442887 1.927623 2.474846 2.485940 1.578395 1.700404 2.428633 2.435234 2.512328 2.249433 2.281836 1.970063 2.232163 1.724829 2.763919 2.590579 2.489483 2.189101 2.791235 2.513177 2.487285 2.757383 2.583084 1.771535 2.265425 2.243647 2.648594 2.453820 2.500907 2.474036 2.585580 2.203509 2.531408 2.687227 2.758710 2.404655 2.515160 2.478562 2.509155 2.498796 2.837188 2.476314 2.527975 2.853854 2.822048 2.795532 2.718004 2.662497 2.731851 2.652717 2.731215 2.708380 2.887891 2.815726 2.850816 2.910944 2.905148 2.690243 2.669460 2.696993 2.495540 2.818572 2.795409 2.549431 2.826643 2.702289 2.641974 2.743039 2.739187 2.802456 2.734147 2.912242 2.855663 2.898957 2.715288 2.809529 2.760782 2.840607 2.735130 3.032471 2.966555 2.989367 2.961803 2.967320 3.029943 3.146836 2.911059 2.937087 3.209253 2.903630 3.028345 3.183119 3.232451 3.574046 3.766517 3.809949 4.040351 5.379675 57.411027 57.399832 57.408228 57.404665 57.403873 57.408777 57.390679 57.410545 57.409353 57.405383 57.405222 57.402767 57.395300 57.392172 57.380696 57.407496 57.401124 57.402527 57.395693 57.393071 57.394484 57.398506 57.383955 80.072866 80.071258 80.071556 80.069977 80.071235 105.841129 1.231588066730D+03 PT18622.600S Fri Sep 1 10:09:47 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13220 0.85948 0.93828 0.88108 1.04457 1.13806 1.29365 0.18105 0.31721 0.44725 1.15901 0.83116 0.82057 0.71745 1.01045 0.98103 1.17455 0.18320 0.11733 0.44404 1.15905 0.83120 0.81446 0.71692 0.94617 1.05395 1.13696 0.09091 0.25685 0.38097 1.15966 0.83038 0.88101 0.72906 1.11461 0.95541 0.89246 0.21599 -0.05430 0.28502 1.15917 0.83104 0.84368 0.62191 1.02536 1.01756 1.07893 0.10455 0.08852 0.27837 1.15975 0.83038 0.88908 0.72890 1.09827 0.92923 0.91143 0.29420 0.00237 0.21921 1.17420 0.81368 0.74966 0.41120 0.93063 0.91651 0.82288 -0.09127 -0.15834 0.19143 1.17425 0.81369 0.76029 0.31022 0.85315 0.95218 0.82811 0.15615 0.00604 0.20361 1.17423 0.81380 0.74328 0.38844 0.90919 0.90440 0.81861 -0.17358 -0.01823 0.19492 1.17420 0.81367 0.74716 0.42498 0.90846 0.93088 0.82882 -0.11219 -0.09280 0.19456 1.17415 0.81367 0.74940 0.39041 0.92648 0.93149 0.83262 -0.12167 -0.16242 0.19631 1.17424 0.81371 0.75490 0.41734 0.92261 0.94203 0.79806 -0.20260 -0.15257 0.17622 1.17424 0.81380 0.76074 0.28938 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0.16731 0.22542 1.17426 0.81432 0.75876 0.40941 0.95459 0.82189 0.87474 0.17192 0.02592 0.21778 1.17427 0.81434 0.77461 0.39500 0.81817 0.93617 0.87835 0.12638 0.14043 0.18775 1.17432 0.81426 0.76245 0.46827 0.85895 0.93757 0.83843 0.12612 0.17380 0.19203 1.17427 0.81430 0.74848 0.67873 0.72606 0.98705 0.95508 0.06446 0.24266 0.17250 0.52274 0.26040 0.49797 0.20126 0.52090 0.22747 0.51142 0.24222 0.51142 0.24218 0.52039 0.26909 0.51470 0.25934 0.51966 0.24333 0.52044 0.23324 0.50350 0.20754 0.51541 0.25017 0.51774 0.26720 0.51918 0.24040 0.51708 0.25772 0.51694 0.24791 0.51438 0.23193 0.52357 0.23714 0.51482 0.22819 0.51626 0.22443 0.51892 0.22874 0.51634 0.22999 0.51685 0.25986 0.51714 0.26287 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.232826 -0.438787 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213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94503 0.90289 1.12642 1.09380 1.20858 0.30500 0.31077 0.38103 1.15907 0.83118 0.81709 0.74475 1.01042 0.99698 1.12602 0.20756 0.19557 0.38413 1.15908 0.83121 0.81419 0.72922 0.99594 0.99578 1.13161 0.18742 0.17305 0.36699 1.15964 0.83043 0.87349 0.74672 1.11006 0.92457 0.92361 0.29675 -0.03097 0.25212 1.15926 0.83104 0.83914 0.67059 0.99846 1.01298 1.06390 0.08975 0.13509 0.29957 1.15987 0.83030 0.89332 0.76542 1.10973 0.89593 0.88644 0.30959 0.04430 0.21084 1.17427 0.81375 0.74628 0.45558 0.91331 0.88218 0.83837 -0.03637 -0.11141 0.11908 1.17434 0.81376 0.75765 0.36555 0.81339 0.93216 0.84280 0.11659 0.02051 0.18427 1.17428 0.81386 0.74152 0.41936 0.89119 0.88367 0.83370 -0.12189 0.01179 0.12415 1.17426 0.81376 0.74446 0.46655 0.88275 0.90536 0.84541 -0.09262 -0.06062 0.12008 1.17425 0.81378 0.74109 0.47191 0.88105 0.90026 0.84797 -0.04947 -0.12469 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0.56505 0.89365 0.91115 0.81564 0.13239 0.10711 0.18101 1.17441 0.81414 0.76298 0.50823 0.89497 0.90316 0.78751 0.18372 0.15608 0.20630 1.17435 0.81435 0.75999 0.42607 0.94976 0.81902 0.83947 0.12870 0.10256 0.18268 1.17437 0.81438 0.77615 0.40821 0.79105 0.92506 0.86951 0.11075 0.14239 0.19751 1.17439 0.81430 0.76254 0.48561 0.86598 0.87192 0.86257 0.11703 0.14313 0.22774 1.17435 0.81432 0.74793 0.68606 0.78313 0.95770 0.89491 0.10268 0.21823 0.15752 0.51998 0.28236 0.49350 0.20462 0.51539 0.24080 0.50713 0.24710 0.50706 0.24731 0.51556 0.27741 0.50612 0.23858 0.51471 0.26588 0.51713 0.24449 0.50165 0.20146 0.51150 0.27184 0.51333 0.27755 0.51462 0.24908 0.51125 0.25601 0.51251 0.24232 0.51108 0.23754 0.51814 0.25268 0.51198 0.23044 0.51302 0.23169 0.51439 0.23747 0.51294 0.24069 0.51194 0.27013 0.51190 0.26982 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.265205 -0.472770 -0.384476 -0.086431 -0.099783 -0.105741 0.204969 -0.021027 0.228373 0.200611 0.267469 0.350674 0.207380 -0.645416 -0.010420 -0.539975 -0.830930 -0.400312 -0.355763 -0.350984 -0.350042 0.304262 -0.356576 -0.343926 -0.391500 -0.196950 -0.209363 -0.325208 -0.536821 0.197661 0.301873 0.243809 0.245772 0.245624 0.207027 0.255293 0.219419 0.238385 0.296881 0.216660 0.209122 0.236295 0.232745 0.245172 0.251378 0.229179 0.257581 0.255286 0.248140 0.246370 0.217931 0.218279 0.00000 -2.54851553e+00 -4.57137776e-01 -8.73430600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4777 -1.1619 -2.2200 6.9454 -211.7988 -161.9277 -168.5436 -14.9902 -33.1116 8.5047 -31.0421 18.8290 12.2131 -14.9902 -33.1116 8.5047 -672.9065 -15.0126 -46.3743 22.8026 13.6655 -94.2650 -47.2326 -33.5970 -17.2970 -40.4213 -19887.0563 -5855.6860 -1738.4077 -2314.4194 -2466.6651 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0.000003674 -0.000014315 -0.000007566 0.000015207 0.000017454 -0.000005257 -0.000010558 -0.000008980 -0.000022117 -0.000018703 -0.000018221 0.000009311 0.000004488 -0.000060354 0.000052888 0.000006713 0.000010211 -0.000044430 -0.000042304 0.000032626 -0.000035113 -0.000065374 0.000030764 -0.000043171 -0.000103635 -0.000001216 -0.000005229 -0.000011949 0.000016412 0.000012349 0.000012305 -0.000008991 0.000003539 -0.000014830 -0.000003939 0.000003000 0.000000334 0.000001238 0.000002730 -0.000005410 -0.000001967 0.000000628 -0.000002666 0.000006471 -0.000004785 0.000014694 -0.000034616 -0.000003261 0.000016610 0.000011863 -0.000013620 0.000001084 -0.000007889 0.000000532 0.000003106 0.000021890 0.000053191 -0.000007921 0.000008613 -0.000000289 0.000008249 -0.000013065 0.000007521 0.000019852 0.000001706 0.000002144 0.000001524 0.000016638 -0.000006272 -0.000016295 -0.000021341 0.000026176 -0.000015469 0.000001328 -0.000001808 -0.000005699 0.000004126 -0.000007918 0.000014154 -0.000020477 0.000023628 0.000043636 -0.000006625 -0.000002128 0.000002008 0.000006106 -0.000003940 -0.000019156 0.000002731 0.000001344 -0.000001192 -0.000001815 0.000002078 0.000001734 0.000000830 -0.000002685 -0.000000324 362.2789999999997 AuxInfo=1/0/N:17,29,21,24,20,19,18,25,28,23,26,16,14,27,9,22,12,10,7,11,13,8,15,6,3,4,2,5,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.2/rA:52ONNN2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s7;;s9s11;s2s10;s7s11;s3s4s11;s10;s9;s3;s12;s13;s18;s1s16;s5s21;s20s22;s4s19;s5;s5s6;s6s26;s1;s14;s2;s16;s17;s17;s17;s18;s18;s19;s3;s21;s21;s20;s23;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000153594 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H23N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2789999999997 0 1 AuxInfo=1/0/N:17,29,21,24,20,19,18,25,28,23,26,16,14,27,9,22,12,10,7,11,13,8,15,6,3,4,2,5,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.2/rA:52ONNN2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s7;;s9s11;s2s10;s7s11;s3s4s11;s10;s9;s3;s12;s13;s18;s1s16;s5s21;s20s22;s4s19;s5;s5s6;s6s26;s1;s14;s2;s16;s17;s17;s17;s18;s18;s19;s3;s21;s21;s20;s23;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12878.inp" -scrdir="/scratch/" chk=000153594-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 000153594 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000047 0.086325 0.023988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.995775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2479.2041772522 336 788 336 102 102 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 52 52 52 1.00e+00 60 F C23H23N5O 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 0 362.2789999999997 AuxInfo=1/0/N:17,29,21,24,20,19,18,25,28,23,26,16,14,27,9,22,12,10,7,11,13,8,15,6,3,4,2,5,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,26.2/rA:52ONNN2NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s8;s7;;s9s11;s2s10;s7s11;s3s4s11;s10;s9;s3;s12;s13;s18;s1s16;s5s21;s20s22;s4s19;s5;s5s6;s6s26;s1;s14;s2;s16;s17;s17;s17;s18;s18;s19;s3;s21;s21;s20;s23;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2265623 0.0723406 0.0604521 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= 24310 NPrTT= 124929 LenC2= 18724 LenP2D= 56302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.61D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1237.23946928787 -1237.37261334659 -0.133144058716 -1237.51174023633 -0.139126889740 -1236.67027445964 0.841465776689 -1237.51900207403 -0.848727614392 -1237.61420523701 -0.095203162976 -1237.61533337464 -0.001128137628 -1237.61548582853 -0.000152453900 -1237.61550020233 -0.000014373792 -1237.61550687433 -0.000006672007 -1237.61545475659 0.000052117744 -1237.61547314005 -0.000018383461 -1237.61547166937 0.000001470682 -1237.61547332333 -0.000001653964 -1237.61547334204 -0.000000018703 -1237.61547334234 -0.000000000305 -1237.61547334237 -0.000000000031 -1237.61547334242 -0.000000000045 -1237.61547334 18 1.231588571364e+03 -7.837038746250e+03 2.888630524292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 939524096 MDV= 939292039 LenX= 939292039 LenY= 939178702 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523236 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= 620000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 1.28D+03 1.93D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 2.82D+02 2.45D+00. 156 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.41D+00 9.63D-02. 156 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 7.30D-04 2.31D-03. 110 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.17D-07 3.14D-05. 21 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.32D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.79D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 758 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.290 -50.541 334.366 -53.088 -17.509 188.100 836.215 -107.673 662.848 -154.215 -56.550 341.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9445.700S Fri Sep 1 10:49:22 2017 -18.79376 -14.04894 -14.04731 -14.02436 -13.98190 -13.97214 -9.97898 -9.96671 -9.95459 -9.95367 -9.95073 -9.94057 -9.93750 -9.93600 -9.92517 -9.92402 -9.92377 -9.92302 -9.92117 -9.92066 -9.92002 -9.91976 -9.91863 -9.91476 -9.91176 -9.90886 -9.90803 -9.90256 -9.89486 -0.96899 -0.92448 -0.90654 -0.88913 -0.82680 -0.80200 -0.78435 -0.77786 -0.73384 -0.71978 -0.70491 -0.69190 -0.68093 -0.67190 -0.66271 -0.64104 -0.63656 -0.63025 -0.59810 -0.57749 -0.56642 -0.55258 -0.54536 -0.53064 -0.52700 -0.50889 -0.50347 -0.49554 -0.48709 -0.47344 -0.46224 -0.45980 -0.43898 -0.43310 -0.42484 -0.41607 -0.41306 -0.40813 -0.40549 -0.40066 -0.39306 -0.39226 -0.38755 -0.38174 -0.37863 -0.37615 -0.37267 -0.37012 -0.36900 -0.36354 -0.35749 -0.34985 -0.34840 -0.34308 -0.33340 -0.32885 -0.32158 -0.31793 -0.31020 -0.30545 -0.29823 -0.28488 -0.28028 -0.26712 -0.25388 -0.22753 -0.21986 -0.20855 -0.20394 -0.19905 -0.19456 -0.18439 -0.16700 -0.08140 -0.04994 -0.02681 -0.01295 -0.00780 0.00446 0.02892 0.03415 0.03772 0.04360 0.05606 0.07752 0.08247 0.08753 0.08986 0.09485 0.10374 0.10710 0.10900 0.11382 0.11728 0.12149 0.12463 0.12561 0.12973 0.13943 0.14111 0.14492 0.14689 0.14743 0.15069 0.15805 0.15938 0.16332 0.16570 0.16741 0.16935 0.17554 0.18090 0.18612 0.18828 0.19300 0.19643 0.20029 0.20753 0.21121 0.21789 0.22326 0.22706 0.22747 0.23373 0.23527 0.24327 0.24935 0.25274 0.25577 0.26462 0.26803 0.27568 0.27873 0.27992 0.28529 0.28756 0.29599 0.29730 0.29888 0.30003 0.30496 0.30790 0.31261 0.31441 0.32474 0.32685 0.33345 0.33553 0.33975 0.34643 0.34930 0.35050 0.35289 0.35797 0.36094 0.36197 0.36911 0.37295 0.37514 0.38475 0.38497 0.38600 0.38808 0.39027 0.39863 0.39917 0.40158 0.40627 0.41151 0.41413 0.42257 0.42843 0.43033 0.43459 0.43469 0.43876 0.45700 0.45980 0.46602 0.47391 0.48257 0.48536 0.49178 0.50096 0.50575 0.51933 0.52959 0.53867 0.53912 0.54843 0.56264 0.56535 0.56889 0.58699 0.59419 0.60957 0.61138 0.61502 0.61823 0.62122 0.63187 0.63969 0.64347 0.65298 0.65858 0.67262 0.68200 0.70049 0.70603 0.71700 0.72076 0.74179 0.75830 0.78230 0.78423 0.79142 0.79423 0.82022 0.82595 0.82835 0.83319 0.84896 0.86012 0.86868 0.87078 0.88675 0.89373 0.90765 0.91577 0.92272 0.93074 0.93937 0.95619 0.96787 0.97540 0.98225 0.99834 1.01194 1.02258 1.03635 1.04406 1.05185 1.06328 1.06879 1.07579 1.07996 1.08558 1.10033 1.10272 1.10849 1.11899 1.12798 1.14062 1.14751 1.16914 1.17038 1.18442 1.19569 1.20372 1.21231 1.22378 1.23911 1.24778 1.26367 1.27690 1.28336 1.32449 1.33956 1.37127 1.39907 1.42798 1.44788 1.45628 1.47026 1.49006 1.50631 1.57693 1.79688 22.26863 22.41071 22.44290 22.46149 22.50111 22.50459 22.50904 22.54839 22.57717 22.57912 22.59281 22.61305 22.62928 22.64225 22.64674 22.66519 22.67281 22.70678 22.72379 22.74952 22.77442 22.81578 22.84019 31.45745 31.51524 31.52157 31.52405 31.58565 41.55993 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 O N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.265237 -0.472793 -0.384533 -0.086544 -0.099833 -0.105752 0.205185 -0.020914 0.228494 0.200582 0.267455 0.350737 0.207305 -0.645670 -0.010414 -0.539934 -0.830976 -0.400226 -0.355785 -0.351013 -0.350058 0.304296 -0.356512 -0.344012 -0.391410 -0.196897 -0.209388 -0.325221 -0.536788 0.197732 0.301861 0.243768 0.245770 0.245640 0.207036 0.255248 0.219406 0.238380 0.296896 0.216663 0.209096 0.236273 0.232711 0.245161 0.251398 0.229221 0.257564 0.255343 0.248145 0.246355 0.217924 0.218264 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 26 27 28 29 O N N N N N C C C C C C C C C C C C C C C C C C C C C C C -0.265237 -0.170932 -0.087638 -0.086544 -0.099833 -0.105752 0.205185 -0.020914 0.228494 0.200582 0.267455 0.350737 0.207305 -0.447938 -0.010414 -0.296165 -0.132530 0.074428 -0.117405 -0.114741 0.075701 0.304296 0.121361 -0.092614 -0.162189 0.060668 0.045955 -0.077076 0.145755 0.00000 2.63476706e+00 3.17441433e-01 6.50516706e-01 4.45290456e+02 -5.05411736e+01 3.34365834e+02 -5.30877548e+01 -1.75086787e+01 1.88100005e+02 -7.5666 -5.9281 0.0006 0.0007 0.0011 0.8519 8.0617 12.3084 17.4889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7128 11.8932 17.4590 40.8137 46.6995 65.6697 71.8875 76.7793 94.9854 102.2758 112.4188 117.8633 147.5720 168.9000 184.6160 196.8548 216.9753 246.4102 258.5812 283.8071 292.6131 308.9803 320.9522 328.6054 346.7534 356.7740 386.7504 392.0269 396.6709 433.7320 435.4063 455.4363 480.8927 508.0047 509.6371 526.8264 548.0144 562.9770 588.2152 611.5450 612.4239 624.1602 644.2619 653.8570 662.3544 716.4371 724.8771 732.4765 735.6307 747.2291 767.6327 772.0004 776.7907 778.7927 811.6164 816.4888 817.4674 837.2420 843.6911 850.3844 857.4017 871.7674 877.3391 881.2475 916.8472 939.3789 946.6317 954.3920 968.1212 996.9066 1012.3736 1032.5529 1046.9660 1054.6916 1066.2145 1074.6235 1078.6347 1103.6415 1110.8721 1112.2906 1113.2514 1135.2128 1155.6930 1168.8626 1191.8091 1216.9075 1218.8586 1230.9487 1242.7730 1256.1631 1260.3745 1265.8945 1276.1109 1293.0187 1310.7439 1315.6770 1324.2817 1325.7942 1332.0852 1360.1857 1363.0213 1368.8852 1376.4529 1400.1601 1409.2905 1416.0755 1426.6359 1431.8932 1438.2679 1443.0077 1452.8133 1456.8820 1464.9367 1466.4060 1467.1318 1468.4134 1476.4881 1479.2713 1482.8523 1483.8400 1487.2897 1529.2379 1568.9695 1594.6816 1600.7280 1629.7782 1645.2083 2951.4730 2975.7229 2979.5038 2994.5531 3029.7016 3036.0506 3036.5352 3050.8852 3076.5561 3076.8700 3093.7040 3120.9917 3122.1154 3130.6022 3140.7310 3157.5766 3172.4799 3172.8790 3219.6650 3227.8483 3248.4782 3595.9645 3620.7740 6.2805 3.7358 5.8190 4.5801 3.6982 3.7331 3.7609 4.2563 4.6569 1.7526 2.9440 1.6664 4.2040 3.1861 4.6139 2.4533 3.5145 1.5391 3.0880 3.5581 3.2509 3.8999 4.0200 2.5030 3.7621 5.6331 1.8716 4.3436 2.7804 4.8575 2.4837 1.2899 3.4746 4.6052 2.9220 4.4430 3.5261 5.2659 5.1971 3.6820 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