Gaussian 09 GINC-KIMIK2025 CBGUSER 000073488 EM64L-G09RevD.01 7-Jun-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 356.20509999999973 0 1 AuxInfo=1/0/N:24,21,26,27,14,18,22,15,13,17,23,16,19,20,11,25,12,10,9,7,8,6,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1,24.1,25.1/rA:49OOO1O1O1ONNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s1s8s11;s7s11;s8s13;s12;s8;s15s16;s2s15;s3s16;s4s17;s1;s19;s9s20s22;s22;s2s5s10;s9;s6s26;s11;s13;s7;s14;s14;s15;s18;s18;s21;s21;s21;s24;s24;s24;s9;s26;s26;s10;s10;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30857.inp" -scrdir="/scratch/" chk=000073488.chk nprocshared=4 mem=7GB #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 000073488 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 21 21 21 22 22 24 24 24 26 26 26 27 27 12 21 18 25 19 20 25 27 49 11 13 30 12 14 16 23 26 42 25 45 46 12 13 28 15 14 29 31 32 17 18 33 17 19 20 34 35 22 23 36 37 38 23 24 39 40 41 27 43 44 47 48 1.4279 1.4187 1.416 1.3714 1.2262 1.2271 1.2263 1.4221 0.9716 1.4609 1.4526 1.0185 1.4806 1.4572 1.3743 1.3681 1.4378 1.0157 1.373 1.0145 1.0145 1.4989 1.4969 1.0779 1.5635 1.5022 1.0773 1.0944 1.0949 1.5159 1.5253 1.0945 1.3323 1.4647 1.464 1.0944 1.0969 1.5011 1.5027 1.0914 1.0936 1.095 1.3509 1.5058 1.0931 1.0951 1.0956 1.5193 1.0967 1.0928 1.0941 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 27 11 13 12 12 14 23 23 26 25 25 45 7 7 12 12 13 1 1 1 8 8 11 7 7 11 11 14 8 8 8 13 13 31 12 12 12 17 17 18 8 8 17 15 15 16 2 2 2 15 15 34 3 3 16 4 4 17 1 1 1 36 36 37 19 19 23 9 9 20 22 22 22 39 39 40 2 2 5 9 9 9 27 27 43 6 6 6 26 26 47 1 2 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 21 25 49 30 30 14 16 16 26 42 42 45 46 46 12 28 13 28 28 8 11 15 11 15 15 14 29 14 29 29 13 31 32 31 32 32 17 18 33 18 33 33 17 19 19 16 20 20 15 34 35 34 35 35 16 22 22 17 23 23 36 37 38 37 38 38 23 24 24 20 22 22 39 40 41 40 41 41 5 10 10 27 43 44 43 44 44 26 47 48 47 48 48 111.2935 116.3149 107.8372 111.3958 109.9326 112.8701 110.4819 128.5691 123.2597 113.4535 114.3348 121.3524 121.4097 117.2378 122.8698 115.7868 107.2572 118.2832 118.3579 109.4918 109.2872 109.4428 103.9894 103.8488 120.1673 119.1932 118.1386 109.5518 120.9638 116.8193 103.546 109.8815 112.5897 110.6596 110.7491 109.3169 101.9244 115.7955 111.8846 112.284 106.3294 108.1849 111.7402 125.5959 122.6634 111.3234 126.7834 121.8907 108.5718 110.8665 108.2378 112.3819 109.5752 107.1189 121.7158 121.9999 116.2816 120.9522 121.8826 117.1651 115.2823 110.6922 107.0774 110.0799 107.0963 106.098 121.5877 113.9639 124.4479 113.6834 125.9655 120.351 113.3638 110.1773 110.3182 107.6174 106.7032 108.4784 124.7117 110.994 124.2943 110.0035 108.8429 112.7342 109.246 108.1731 107.7695 109.4556 107.9139 108.8161 110.2214 111.9695 108.3647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 12 12 12 25 25 25 18 18 49 49 49 30 30 30 30 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 26 26 42 42 23 23 23 42 42 42 45 45 46 46 7 7 7 13 13 13 28 28 28 12 12 28 28 1 1 1 8 8 8 11 11 11 7 7 7 11 11 11 29 29 29 12 12 18 18 33 33 12 12 12 17 17 17 33 33 33 8 8 19 19 8 8 17 17 15 15 16 16 3 3 16 16 4 4 17 17 19 19 24 24 19 19 19 23 23 23 9 9 9 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 12 12 12 21 21 21 18 18 18 25 25 27 27 27 11 11 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 23 23 23 23 26 26 26 26 26 26 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 8 11 15 36 37 38 15 34 35 5 10 26 47 48 12 28 14 29 1 11 15 1 11 15 13 31 32 13 31 32 17 19 17 19 20 22 20 22 27 43 44 27 43 44 2 5 2 5 1 8 15 1 8 15 1 8 15 14 29 14 29 17 18 33 17 18 33 17 18 33 8 31 32 8 31 32 8 31 32 16 20 16 20 16 20 2 34 35 2 34 35 2 34 35 15 20 15 20 3 22 3 22 4 23 4 23 23 24 23 24 9 22 9 22 9 20 9 20 39 40 41 39 40 41 6 47 48 6 47 48 6 47 48 173.2145 -73.485 59.9976 34.3328 -91.4196 153.3594 -179.998 -56.0825 61.1298 -0.0057 -179.9941 78.1308 -161.9056 -44.5211 -10.6157 149.224 7.6629 -144.578 98.9907 -17.7065 -144.2056 -109.383 133.9197 7.4206 14.3013 -103.9304 133.9666 -130.9913 110.777 -11.326 -3.6759 176.579 142.2663 -37.4789 61.5735 -118.4075 -153.1695 26.8495 -178.598 61.7399 -57.7735 36.4172 -83.2449 157.2417 -0.0509 179.9606 -179.9957 0.0158 -167.0542 -50.2142 65.2615 -103.4696 13.3704 128.8461 33.5799 150.4199 -94.1044 -5.4127 135.0706 -142.4247 -1.9415 108.9668 -128.8572 -4.2681 -7.8711 114.3049 -121.106 -123.4198 -1.2438 123.3453 60.0541 177.7444 -60.8631 -5.0368 112.6535 -125.954 -147.3466 -29.6563 91.7361 6.3819 -174.1943 -118.1731 61.2507 123.6943 -56.8819 63.0388 -59.9677 -178.9344 179.5311 56.5246 -62.4421 -63.4398 173.5537 54.587 -2.0487 178.4948 177.7052 -1.7513 -1.2806 179.2988 179.0006 -0.42 3.3774 -176.5039 -177.2548 2.8639 -177.983 1.7838 1.4359 -178.7974 -1.6772 178.305 178.2029 -1.8149 179.7074 -0.2724 -0.0341 179.9861 -174.809 64.5274 -55.2176 4.95 -115.7136 124.5414 -61.5296 179.9312 59.2242 57.887 -60.6523 178.6408 174.9413 56.402 -64.3049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 294 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 49 49 49 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= 109444 LenC2= 17831 LenP2D= 55070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.26D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00262 0.00357 0.00438 0.00548 0.00568 0.00768 0.00955 0.01086 0.01246 0.01306 0.01359 0.01363 0.01445 0.01477 0.01533 0.01564 0.01605 0.01956 0.02041 0.02049 0.02071 0.02093 0.02176 0.02323 0.03165 0.03650 0.04008 0.04151 0.04312 0.04687 0.04802 0.05278 0.05436 0.05455 0.05525 0.05728 0.05873 0.06015 0.06039 0.06628 0.06842 0.07005 0.07062 0.07321 0.08185 0.08342 0.08988 0.09743 0.10128 0.10202 0.10719 0.11113 0.11175 0.11305 0.12602 0.12641 0.13251 0.13623 0.13662 0.14993 0.15804 0.15812 0.15899 0.16001 0.16038 0.16043 0.16078 0.16095 0.16214 0.16298 0.18266 0.19963 0.21371 0.21901 0.22062 0.22311 0.23314 0.23962 0.24462 0.24680 0.24864 0.24905 0.24999 0.25010 0.25043 0.25084 0.25340 0.26006 0.27005 0.27988 0.29081 0.29964 0.30167 0.30898 0.31122 0.31876 0.32211 0.32394 0.33308 0.33908 0.34039 0.34085 0.34188 0.34213 0.34256 0.34265 0.34302 0.34321 0.34332 0.34361 0.34430 0.34479 0.34573 0.34705 0.35549 0.35697 0.36252 0.36306 0.36484 0.36760 0.39482 0.40134 0.41863 0.42406 0.43754 0.44585 0.45225 0.45234 0.45287 0.46702 0.48482 0.50047 0.50648 0.51711 0.53124 0.56842 0.70400 0.85480 0.92142 0.92511 RFO step: Lambda=-1.20663912D-07. 1 2 3 0.00185984 0.00000155 0.00000000 0.00000122 0.00000055 0.00000055 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 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 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1.78926 2.03375 1.87869 1.96030 1.91910 1.87943 1.94753 2.18416 2.15147 1.92178 2.23206 2.12900 1.85840 1.89876 1.90800 1.97543 1.91800 1.90396 2.09016 2.17024 2.02278 2.13995 2.12473 2.01848 1.94719 1.95081 1.83420 1.90658 1.90464 1.91898 2.11657 2.05347 2.11314 2.08404 2.07264 2.12632 1.95912 1.95987 1.90001 1.87938 1.87985 1.88252 2.17189 1.90923 2.20206 1.89076 1.91458 1.92434 1.90917 1.95053 1.87439 1.84839 1.94003 1.92757 1.90976 1.92543 1.91191 -3.01662 -1.10923 1.30080 1.34394 -0.79658 -2.87744 3.12979 -1.01891 1.05865 0.00634 -3.13582 3.08528 -1.12530 1.00063 -0.16257 2.46601 0.13964 -2.45770 1.49474 -0.50857 -2.74123 -2.02179 2.25808 0.02542 0.47432 -1.57364 2.61520 -2.19104 2.04419 -0.05016 0.01313 -3.13586 2.68278 -0.46621 0.05582 -3.10615 3.09675 -0.06523 -2.61718 1.58305 -0.47770 0.62091 -1.46205 2.76038 0.01825 -3.12392 3.14079 -0.00139 -2.74440 -0.80391 1.21999 -1.62118 0.31931 2.34322 0.93059 2.87108 -1.38820 -0.05229 2.48937 -2.56887 -0.02722 1.92189 -2.21346 -0.10169 -0.04932 2.09852 -2.07289 -2.05230 0.09554 2.20731 0.89483 2.94621 -1.18115 -0.23948 1.81190 -2.31546 -2.80875 -0.75737 1.39845 0.05974 -3.05355 -2.13672 1.03318 2.05395 -1.05934 1.16370 -0.92160 -3.05491 -3.06311 1.13478 -0.99854 -0.94768 -3.03298 1.11689 -0.04823 3.06703 3.10060 -0.06733 0.06839 -3.07736 -3.08143 0.05600 -0.00850 3.14124 -3.11876 0.03098 3.12622 -0.01482 -0.01100 3.13114 -0.00007 -3.12062 3.13346 0.01290 3.14107 -0.02143 -0.00110 3.11959 -2.07411 2.08866 0.00538 1.06803 -1.05238 -3.13566 -0.90883 -3.00136 1.17722 1.17752 -0.91500 -3.01960 -3.03229 1.15837 -0.94624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.008035 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.417814e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 21 21 21 22 22 24 24 24 26 26 26 27 27 12 21 18 25 19 20 25 27 49 11 13 30 12 14 16 23 26 42 25 45 46 12 13 28 15 14 29 31 32 17 18 33 17 19 20 34 35 22 23 36 37 38 23 24 39 40 41 27 43 44 47 48 1.4793 1.4715 1.4895 1.4117 1.2901 1.2894 1.2538 1.4792 0.9881 1.5182 1.5158 1.0405 1.4904 1.4782 1.3714 1.3721 1.4742 1.0278 1.3794 1.0166 1.0159 1.5389 1.5259 1.0903 1.5775 1.5391 1.092 1.1052 1.1017 1.5273 1.5337 1.1065 1.392 1.5008 1.4321 1.1038 1.1027 1.448 1.534 1.1077 1.107 1.1013 1.4138 1.5148 1.1093 1.1092 1.1016 1.5308 1.1091 1.0987 1.108 1.1093 -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 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 12 18 27 11 13 12 12 14 23 23 26 25 25 45 7 7 12 12 13 1 1 1 8 8 11 7 7 11 11 14 8 8 8 13 13 31 12 12 12 17 17 18 8 8 17 15 15 16 2 2 2 15 15 34 3 3 16 4 4 17 1 1 1 36 36 37 19 19 23 9 9 20 22 22 22 39 39 40 2 2 5 9 9 9 27 27 43 6 6 6 26 26 47 1 2 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 21 25 49 30 30 14 16 16 26 42 42 45 46 46 12 28 13 28 28 8 11 15 11 15 15 14 29 14 29 29 13 31 32 31 32 32 17 18 33 18 33 33 17 19 19 16 20 20 15 34 35 34 35 35 16 22 22 17 23 23 36 37 38 37 38 38 23 24 24 20 22 22 39 40 41 40 41 41 5 10 10 27 43 44 43 44 44 26 47 48 47 48 48 115.232 114.5733 110.5219 112.5701 111.5809 112.2947 111.0972 131.8344 130.9752 117.0693 111.7406 120.9244 118.4002 120.6659 119.289 114.8976 107.0148 118.898 123.671 105.068 109.9158 111.292 102.1958 104.5774 121.8891 117.3283 115.8031 108.4838 122.9504 118.9736 102.0779 110.5688 109.8339 110.3015 115.1816 108.7279 102.5186 116.5156 107.6451 112.3175 109.9575 107.6861 111.5829 125.148 123.2678 110.1072 127.8908 121.9827 106.4796 108.7912 109.3224 113.1806 109.8927 109.0894 119.7519 124.3494 115.8982 122.6035 121.7407 115.654 111.5761 111.777 105.0927 109.234 109.1239 109.943 121.273 117.6568 121.0702 119.4228 118.7434 121.8229 112.2445 112.2988 108.8597 107.6809 107.7046 107.8632 124.4411 109.3936 126.1652 108.3362 109.6831 110.2449 109.3931 111.7655 107.4027 105.9031 111.1433 110.4359 109.4292 110.323 109.5523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 12 12 12 25 25 25 18 18 49 49 49 30 30 30 30 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 26 26 42 42 23 23 23 42 42 42 45 45 46 46 7 7 7 13 13 13 28 28 28 12 12 28 28 1 1 1 8 8 8 11 11 11 7 7 7 11 11 11 29 29 29 12 12 18 18 33 33 12 12 12 17 17 17 33 33 33 8 8 19 19 8 8 17 17 15 15 16 16 3 3 16 16 4 4 17 17 19 19 24 24 19 19 19 23 23 23 9 9 9 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 12 12 12 21 21 21 18 18 18 25 25 27 27 27 11 11 13 13 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 23 23 23 23 26 26 26 26 26 26 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 8 11 15 36 37 38 15 34 35 5 10 26 47 48 12 28 14 29 1 11 15 1 11 15 13 31 32 13 31 32 17 19 17 19 20 22 20 22 27 43 44 27 43 44 2 5 2 5 1 8 15 1 8 15 1 8 15 14 29 14 29 17 18 33 17 18 33 17 18 33 8 31 32 8 31 32 8 31 32 16 20 16 20 16 20 2 34 35 2 34 35 2 34 35 15 20 15 20 3 22 3 22 4 23 4 23 23 24 23 24 9 22 9 22 9 20 9 20 39 40 41 39 40 41 6 47 48 6 47 48 6 47 -172.8609 -63.578 74.5161 76.913 -45.7337 -164.9534 179.3617 -58.3444 60.6931 0.371 -179.6668 176.6481 -64.5992 57.2055 -9.3211 141.2769 7.9965 -140.8181 85.6336 -29.1442 -157.0714 -115.7987 129.4235 1.4963 27.1841 -90.156 149.8499 -125.5869 117.0731 -2.9211 0.7325 -179.6761 153.7473 -26.6613 3.3106 -177.8677 177.4774 -3.7008 -149.9503 90.7044 -27.362 35.6408 -83.7045 158.2291 1.064 -178.9747 179.9511 -0.0875 -157.2314 -46.058 69.9021 -92.8782 18.2952 134.2553 53.3421 164.5155 -79.5244 -2.9908 142.6318 -147.1952 -1.5727 110.0644 -126.8773 -5.8815 -2.8677 120.1905 -118.8137 -117.632 5.4262 126.422 51.263 168.7949 -67.6852 -13.7294 103.8025 -132.6776 -160.9368 -43.4049 80.115 3.4562 -174.9505 -122.3811 59.2122 117.7219 -60.6848 66.6704 -52.8078 -175.0354 -175.5124 65.0094 -57.2182 -54.3037 -173.7819 63.9905 -2.7736 175.744 177.626 -3.8564 3.9131 -176.3214 -176.5414 3.2241 -0.505 179.9739 -178.741 1.7379 179.1315 -0.856 -0.6219 179.3906 0.0582 -178.726 179.5838 0.7997 179.9333 -1.2746 -0.0796 178.7126 -118.68 119.8272 0.4578 61.3324 -60.1604 -179.5297 -52.0892 -171.9703 67.4275 67.4384 -52.4427 -173.0448 -173.7476 66.3713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.20509999999973 AuxInfo=1/0/N:24,21,26,27,14,18,22,15,13,17,23,16,19,20,11,25,12,10,9,7,8,6,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1,24.1,25.1/rA:49OOO1O1O1ONNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s1s8s11;s7s11;s8s13;s12;s8;s15s16;s2s15;s3s16;s4s17;s1;s19;s9s20s22;s22;s2s5s10;s9;s6s26;s11;s13;s7;s14;s14;s15;s18;s18;s21;s21;s21;s24;s24;s24;s9;s26;s26;s10;s10;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727465 0.000000 5.034068 6.812346 0.000000 5.124567 4.438218 5.348560 0.000000 5.950986 2.302156 8.086401 5.240720 0.000000 9.530678 9.515881 7.089793 5.149709 9.907199 0.000000 3.765797 3.440528 5.130509 5.896564 4.457486 10.141886 0.000000 2.375297 4.266527 2.910317 4.582553 5.955708 8.336277 2.886898 0.000000 6.863098 6.848598 4.805759 2.708825 7.440837 2.840785 7.316965 5.584735 0.000000 5.509521 2.261629 8.963672 6.433503 2.299224 11.476225 4.780158 6.334040 8.916617 0.000000 2.387318 2.972464 5.124696 5.565537 4.681779 10.082421 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4.485536 9.247240 7.604723 5.743316 9.740782 9.062175 11.206558 2.065817 9.835015 10.906512 4.950564 7.505948 6.506586 8.723654 8.872431 5.664666 4.691291 4.712075 5.558101 4.884753 6.526400 11.841120 11.441332 11.637775 10.865232 10.219593 8.849069 1.766004 0.000000 9.796084 8.923112 8.180285 4.669217 8.936546 2.144363 9.957273 8.713046 3.395670 10.603657 10.052985 8.991820 10.621037 9.951177 7.667528 7.397773 6.601862 7.689150 7.098018 5.177499 10.558898 5.766931 4.659341 5.902443 9.387278 2.167860 1.108029 10.753850 11.698019 9.039569 10.660550 9.811273 7.760874 7.937145 6.830945 11.432466 10.018313 10.994359 5.700488 5.504460 6.993601 3.529466 2.448663 2.568985 11.016829 11.161360 0.000000 9.250868 8.359189 7.094733 4.365438 8.257318 2.136479 8.809150 7.832152 2.754380 10.116670 9.137066 8.248721 9.550714 8.925154 7.052244 6.512257 5.883527 6.996614 6.093687 4.570177 10.131688 4.797648 3.874930 4.880106 8.804110 2.180254 1.109286 9.907119 10.593176 7.830453 9.730979 8.653701 7.398665 7.011011 6.258896 10.897940 9.662975 10.704062 4.975188 4.267502 5.912249 2.826177 3.091156 2.506199 10.593080 10.675789 1.811336 0.000000 10.566739 10.323725 7.742394 6.031791 10.508360 0.988083 10.507531 9.086039 3.600310 12.225967 10.772013 9.736248 11.009531 10.113775 8.680966 7.715050 7.336147 8.937449 6.943068 6.032049 11.581527 5.501343 4.920426 4.988915 10.937357 3.283952 2.046765 11.635311 12.035968 9.515448 10.768015 9.736213 8.934562 9.019296 8.281992 12.427199 11.241518 12.009060 4.638995 4.391981 5.956568 3.014713 3.614272 4.172105 12.601139 12.858539 2.460862 2.406651 0.000000 0.2632513 0.1222187 0.0935138 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= 300 302 302 302 302 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 109444 LenC2= 17688 LenP2D= 54380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.26D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 299 300 300 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1329.06753584491 -1329.22311564119 -0.155579796281 -1329.35488973493 -0.131774093739 -1327.30396018301 2.050929551922 -1329.12683338702 -1.822873204008 -1329.26224427679 -0.135410889769 -1329.56153401944 -0.299289742654 -1329.57562933586 -0.014095316418 -1329.58360921053 -0.007979874668 -1329.58494595189 -0.001336741362 -1329.58495658983 -0.000010637937 -1329.58500213946 -0.000045549637 -1329.58512528106 -0.000123141596 -1329.58512960496 -0.000004323900 -1329.58511256609 0.000017038863 -1329.58513133123 -0.000018765133 -1329.58513225318 -0.000000921950 -1329.58513227509 -0.000000021910 -1329.58513227614 -0.000000001049 -1329.58513227647 -0.000000000329 -1329.58513227650 -0.000000000035 -1329.58513228 21 1.325860054589e+03 -8.433117272403e+03 3.115744519475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 7.92546360e-01 1.40423863e-01 -5.17116478e-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 8 8 8 8 8 8 7 7 7 7 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 -0.003130454 -0.026951912 -0.006157284 0.025783451 -0.008415521 -0.025843575 0.000349492 -0.068881869 0.010671080 -0.000656181 0.071978201 -0.012444079 -0.021187869 0.015825116 0.036307053 -0.031761245 -0.013609123 -0.000605560 0.004274220 0.019107910 0.032699768 0.000627078 -0.002710220 -0.002645588 -0.006171692 -0.001224267 0.025682297 0.011898692 -0.002186961 -0.012115345 0.018607281 -0.003299838 -0.020171851 -0.020626917 0.016575056 0.010473068 0.011852543 -0.031974027 -0.010586090 -0.003003631 -0.013033429 -0.001923145 -0.011410249 0.003311165 0.005413339 0.009159957 -0.028460146 0.006584106 -0.014970170 0.050119025 -0.002184100 -0.031030182 0.000218497 0.005701412 -0.019561739 0.059178836 -0.001746513 0.022710112 -0.059339914 -0.000643908 0.016046066 0.008455998 -0.030337507 0.005464892 -0.039462331 0.011883209 0.017372992 0.019715478 -0.015192523 -0.000669640 0.003135806 -0.001425474 0.025685038 0.005270267 -0.010225015 -0.001523310 0.019208297 -0.015623839 0.012195651 0.010507009 -0.008355257 0.006939994 0.007161638 -0.002678624 0.009061919 -0.005862052 0.004788858 -0.011314249 0.007835013 0.011932145 0.001145763 -0.007903780 -0.000139204 -0.008114688 -0.003026303 0.002193677 0.006230138 0.001821556 -0.006015999 0.000890148 -0.002393239 0.006813860 -0.006926666 0.001965315 0.001288838 0.001415875 0.004827984 0.007767233 -0.003146726 0.010047378 -0.001394331 0.002839748 -0.004555201 -0.004691398 -0.005761086 0.005311268 -0.000465153 0.000128946 -0.005878759 0.004771257 0.000899521 -0.006687611 -0.000631142 -0.007975087 -0.005568178 0.000352700 -0.006175323 -0.003501420 -0.008895041 0.008284063 0.000812943 0.000410059 -0.001238731 -0.002660716 -0.002649235 -0.004501167 0.001257988 0.005166397 -0.003207753 0.000442865 -0.004292883 0.008630502 0.008582439 0.002631928 -0.004429326 -0.005086229 0.016547379 0.071978201 0.016837331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1329.65292631272 -1329.65293282971 -0.000006516996 -1329.65293215693 0.000000672781 -1329.65293078245 0.000001374486 -1329.65293510916 -0.000004326713 -1329.65328934639 -0.000354237228 -1329.65329471950 -0.000005373113 -1329.65329364444 0.000001075063 -1329.65329476010 -0.000001115666 -1329.65329480049 -0.000000040389 -1329.65329480547 -0.000000004977 -1329.65329480744 -0.000000001974 -1329.65329480780 -0.000000000362 -1329.65329480781 -0.000000000008 -1329.65329480778 0.000000000026 -1329.65329481 15 1.323590428863e+03 -8.338612937471e+03 3.070633890751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. (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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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 1.13243 0.85927 0.94779 0.92310 1.15042 1.20992 1.04068 0.31592 0.40037 0.27429 1.13236 0.85936 0.94469 0.90074 1.07456 1.13878 1.21176 0.29562 0.33377 0.42464 1.13254 0.85917 0.97222 0.87739 1.32615 1.02930 1.00442 0.44076 0.23889 0.36988 1.13252 0.85918 0.96935 0.88280 1.33430 1.03048 1.00175 0.44373 0.23326 0.37392 1.13253 0.85919 0.97515 0.84894 1.19628 1.14337 1.04316 0.39400 0.38481 0.29247 1.13234 0.85956 0.94050 0.91774 1.03326 1.15411 1.25271 0.27498 0.44051 0.48065 1.15988 0.83031 0.88409 0.86274 1.04689 0.92057 0.93339 0.21613 0.20997 0.25721 1.15922 0.83089 0.82195 0.75361 0.96310 0.99212 1.11200 0.08978 0.13651 0.33559 1.15912 0.83115 0.81989 0.75674 0.99166 0.98787 1.12788 0.13676 0.15452 0.42779 1.15906 0.83139 0.82249 0.71085 1.00277 1.08606 1.06892 0.25443 0.35841 0.32703 1.17430 0.81405 0.74225 0.58882 0.93762 0.89467 0.78395 0.24028 0.04778 0.08104 1.17458 0.81371 0.75271 0.52754 0.85308 0.83879 0.77096 -0.03054 0.05012 -0.04654 1.17434 0.81413 0.74606 0.55487 0.92088 0.82526 0.85165 0.17555 0.05718 0.10366 1.17431 0.81416 0.73825 0.64031 0.87900 0.84936 0.91617 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0.81425 0.74543 0.61754 0.80114 0.83170 0.94587 0.07888 0.12234 0.20114 0.51566 0.21683 0.51473 0.22793 0.50177 0.22759 0.50976 0.24126 0.50378 0.21979 0.50738 0.21166 0.51283 0.25502 0.50871 0.20187 0.51475 0.27365 0.51103 0.25286 0.51332 0.24867 0.50720 0.26792 0.50733 0.27274 0.50398 0.20405 0.48462 0.14654 0.50973 0.25431 0.50068 0.21684 0.48884 0.18157 0.48776 0.17062 0.51392 0.27669 0.51331 0.27449 0.48620 0.15244 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 O O O O O O N N N N 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 -0.254176 -0.316288 -0.250713 -0.261282 -0.269897 -0.486359 -0.321184 -0.194770 -0.393385 -0.621390 -0.304758 0.295585 -0.223579 -0.408990 -0.232584 0.093574 0.165347 -0.313245 -0.106951 -0.177842 -0.546236 0.207780 0.259568 -0.859686 0.309788 -0.342987 -0.332720 0.267509 0.257347 0.270632 0.248981 0.276435 0.280956 0.232150 0.289420 0.211595 0.236105 0.238018 0.224870 0.219927 0.291974 0.368846 0.235965 0.282478 0.329588 0.341619 0.209399 0.212204 0.361360 0.00000 -1.71525220e-01 9.00455326e-01 -5.38408840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4360 2.2887 -1.3685 2.7021 -98.8677 -167.0619 -163.7705 -11.8116 -24.8223 -5.4279 44.3656 -23.8285 -20.5371 -11.8116 -24.8223 -5.4279 -71.2223 24.2443 -7.6499 33.2265 157.4256 10.9722 -17.1981 -2.3534 -13.4862 -49.9262 -6930.2778 -4186.1981 -992.7723 -130.1057 -596.6598 -154.0552 -24.8655 61.1311 39.3427 -1663.0697 -1731.9788 -921.7748 51.0145 -4.9553 -40.6020 0 -1329.6532948 3.982E-9 2.273E-5 32.9847578,-17.7159079,-15.2688499,-8.7816198,-18.4547918,-4.0354766 C01 [X(C17H22N4O6)] -0.1715252 0.9004553 -0.5384088 @ -0.000027758 -0.000008247 0.000061751 -0.000001387 -0.000021895 -0.000019967 -0.000007030 0.000025540 -0.000015267 -0.000019324 -0.000031605 0.000004655 -0.000016110 0.000010921 0.000016714 0.000025696 0.000048383 0.000049303 -0.000002309 0.000014456 0.000013165 0.000044486 -0.000013327 -0.000053744 -0.000045674 0.000060966 -0.000070528 -0.000005902 0.000002876 -0.000002660 0.000002247 0.000004538 0.000004455 -0.000013406 -0.000018686 -0.000054689 -0.000002731 -0.000020779 -0.000016870 -0.000009300 -0.000005419 0.000021275 -0.000011584 0.000010005 -0.000004760 -0.000003141 0.000043672 0.000030261 0.000016578 -0.000004409 0.000027339 -0.000012395 -0.000008287 -0.000005537 -0.000002929 -0.000046702 0.000044613 0.000008424 0.000061337 -0.000046358 0.000024033 0.000026210 -0.000037033 -0.000012417 0.000007578 -0.000018561 0.000024158 -0.000027829 0.000037197 0.000001942 -0.000035822 -0.000043131 0.000035173 0.000011543 0.000000968 0.000067547 -0.000039574 -0.000019033 -0.000064299 -0.000039697 0.000013513 0.000002334 -0.000003845 -0.000004578 0.000005123 0.000004503 -0.000000271 -0.000000394 -0.000005765 0.000003556 0.000005941 -0.000004061 0.000002510 0.000000980 -0.000001777 -0.000007219 0.000005173 0.000002752 -0.000003800 -0.000002126 0.000001708 -0.000001179 0.000000516 0.000003710 0.000005536 -0.000002894 -0.000003539 0.000007816 -0.000001234 0.000006176 0.000013591 -0.000004927 0.000005840 0.000004540 0.000006215 0.000009010 0.000022986 0.000004294 -0.000013842 0.000011634 -0.000008416 -0.000003812 -0.000000006 0.000007824 -0.000002036 0.000018033 0.000005670 0.000008929 0.000011919 -0.000011401 0.000007293 0.000011482 -0.000004354 -0.000003271 0.000002055 -0.000006695 0.000000064 0.000005898 0.000005313 -0.000002439 -0.000003714 0.000005476 -0.000003881 0.000002702 -0.000005006 -0.000007464 -0.000020560 356.20509999999973 AuxInfo=1/0/N:24,21,26,27,14,18,22,15,13,17,23,16,19,20,11,25,12,10,9,7,8,6,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1,24.1,25.1/rA:49OOO1O1O1ONNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s1s8s11;s7s11;s8s13;s12;s8;s15s16;s2s15;s3s16;s4s17;s1;s19;s9s20s22;s22;s2s5s10;s9;s6s26;s11;s13;s7;s14;s14;s15;s18;s18;s21;s21;s21;s24;s24;s24;s9;s26;s26;s10;s10;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000073488 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H22N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.20509999999973 0 1 AuxInfo=1/0/N:24,21,26,27,14,18,22,15,13,17,23,16,19,20,11,25,12,10,9,7,8,6,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1,24.1,25.1/rA:49OOO1O1O1ONNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s1s8s11;s7s11;s8s13;s12;s8;s15s16;s2s15;s3s16;s4s17;s1;s19;s9s20s22;s22;s2s5s10;s9;s6s26;s11;s13;s7;s14;s14;s15;s18;s18;s21;s21;s21;s24;s24;s24;s9;s26;s26;s10;s10;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14835.inp" -scrdir="/scratch/" chk=000073488-Freq.chk nprocshared=4 mem=3GB #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 000073488 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 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000053 0.058878 0.012478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.732106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2614.7353074209 314 736 314 100 100 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.20509999999973 AuxInfo=1/0/N:24,21,26,27,14,18,22,15,13,17,23,16,19,20,11,25,12,10,9,7,8,6,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1,24.1,25.1/rA:49OOO1O1O1ONNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s1s8s11;s7s11;s8s13;s12;s8;s15s16;s2s15;s3s16;s4s17;s1;s19;s9s20s22;s22;s2s5s10;s9;s6s26;s11;s13;s7;s14;s14;s15;s18;s18;s21;s21;s21;s24;s24;s24;s9;s26;s26;s10;s10;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770006 0.000000 5.091713 6.993496 0.000000 5.298730 4.460918 5.551778 0.000000 6.036234 2.359449 8.319065 5.231067 0.000000 9.641949 9.500665 7.035932 5.154757 9.827912 0.000000 3.852728 3.902883 4.831342 5.929142 4.903613 9.777694 0.000000 2.357118 4.401162 2.931466 4.670494 6.140592 8.240824 2.817848 0.000000 6.968382 7.038094 4.818737 2.888053 7.697440 2.700998 7.218726 5.576364 0.000000 5.568043 2.277896 9.183653 6.427797 2.348574 11.446918 5.414775 6.516561 9.127254 0.000000 2.471361 3.187053 5.062317 5.653863 4.847664 9.953123 1.518222 2.357681 7.284548 4.805681 0.000000 1.479315 3.084454 4.391409 4.521748 5.081103 8.860491 2.638052 1.490403 6.161376 5.131007 1.538924 0.000000 3.234811 4.675324 4.419888 6.511271 6.133593 10.233371 1.515781 2.346525 7.612429 6.253251 1.525882 2.463914 0.000000 3.089759 5.323704 3.053442 6.081381 6.945413 9.322973 2.609327 1.478227 6.736661 7.219365 2.487240 2.465375 1.539126 0.000000 2.524212 2.422153 4.798107 3.067146 4.259903 7.797340 3.468690 2.427611 5.153855 4.691748 2.724286 1.577499 3.820496 3.747222 0.000000 3.298270 4.678309 2.416251 3.652622 6.173291 6.870585 3.596725 1.371378 4.213029 6.925211 3.417027 2.360804 3.531297 2.601931 2.394153 0.000000 3.393276 3.806831 3.694339 2.388154 5.227737 6.455751 3.959494 2.285353 3.765389 6.077664 3.625470 2.421871 4.250485 3.698532 1.527257 1.392023 0.000000 3.726933 1.489478 5.826075 3.260592 2.758914 8.128153 3.469619 3.593102 5.643474 3.639843 3.078496 2.645935 4.343236 4.687099 1.533697 3.522367 2.542381 0.000000 4.629348 6.110056 1.290093 4.264324 7.397321 6.164943 4.608393 2.550038 3.733481 8.353761 4.718508 3.812484 4.470094 3.268033 3.838870 1.500775 2.545983 4.848538 0.000000 4.693602 4.600874 4.262521 1.289382 5.628249 5.139289 5.194451 3.638723 2.510733 6.772059 5.002255 3.830380 5.623469 5.006895 2.658936 2.469896 1.432092 3.253315 2.975234 0.000000 1.471522 3.452615 6.543329 5.936851 5.779681 10.646593 4.522524 3.723583 8.005673 4.766864 3.012065 2.491919 4.088118 4.354675 3.172842 4.613144 4.411822 3.975241 6.017956 5.607982 0.000000 5.656751 6.642898 2.422613 3.745418 7.692702 4.721513 5.699073 3.796249 2.397318 8.886110 5.844305 4.830451 5.786049 4.684061 4.411535 2.499464 2.900963 5.257649 1.447990 2.576687 6.954035 0.000000 5.694251 6.055225 3.692655 2.469179 6.963236 4.048112 5.952920 4.205464 1.372072 8.242659 5.974370 4.851187 6.263217 5.375707 3.988060 2.840990 2.511240 4.651750 2.494190 1.534027 6.804572 1.413810 0.000000 7.022747 8.139415 2.892377 5.018936 9.079225 4.368952 6.905981 5.077384 2.856977 10.369867 7.185271 6.248757 6.925022 5.721224 5.922590 3.888819 4.415562 6.734687 2.535298 3.973794 8.371735 1.514842 2.550336 0.000000 5.131719 1.411714 8.128712 5.261375 1.253791 10.179305 4.611475 5.650869 7.876654 1.379371 4.195864 4.396125 5.620872 6.459688 3.727671 5.877654 4.969764 2.441381 7.241115 5.582265 4.678689 7.684688 7.015741 9.144722 0.000000 7.690809 7.239350 6.229916 2.818186 7.671348 2.402617 8.088379 6.606221 1.474223 9.148808 8.073070 6.929423 8.614326 7.878281 5.681213 5.294406 4.523816 5.945825 5.076988 3.101198 8.536406 3.826907 2.590109 4.301248 7.928524 0.000000 9.123165 8.479905 7.144745 4.192006 8.609432 1.479241 9.145816 7.861415 2.436535 10.296159 9.307015 8.267246 9.764576 9.038321 7.041467 6.518944 5.852322 7.154689 6.104478 4.458541 9.994191 4.746188 3.734237 4.828604 9.032223 1.530829 0.000000 2.804254 2.941869 6.144042 6.244522 4.599071 10.807953 2.210783 3.373587 8.146201 4.112986 1.090311 2.275691 2.315571 3.469362 3.262741 4.418249 4.436180 3.341212 5.774249 5.764891 2.781943 6.854490 6.871840 8.230057 3.783819 8.818725 10.074829 0.000000 3.940695 5.438388 5.186331 7.596228 6.819535 11.274589 2.220628 3.356316 8.672364 6.748066 2.309448 3.428487 1.092044 2.278122 4.843633 4.577725 5.338779 5.290344 5.413516 6.714924 4.608778 6.771395 7.322962 7.828023 6.274529 9.697709 10.830540 2.724483 0.000000 4.099878 4.020947 4.179426 5.231763 4.871522 8.809766 1.040461 2.564869 6.301032 5.764238 2.144795 2.703837 2.130802 2.640451 3.192433 2.964777 3.327621 3.206600 3.845171 4.432455 4.953810 4.820740 5.071086 6.005354 4.757754 7.203603 8.198422 3.005320 3.002070 0.000000 3.074521 5.969810 3.465357 6.773586 7.783551 9.951520 3.533024 2.134115 7.383474 7.801622 3.110431 2.982316 2.184174 1.105155 4.383487 3.288159 4.398078 5.480937 3.849096 5.700557 4.318887 5.278051 6.031592 6.227465 7.172946 8.541708 9.754565 3.924394 2.560932 3.710479 0.000000 4.121635 6.079973 2.402656 6.334015 7.473884 9.009490 3.016305 2.122253 6.551459 8.012238 3.354489 3.360220 2.241774 1.101682 4.407158 2.767237 4.027558 5.257962 2.932426 5.164234 5.427231 4.340529 5.245249 5.163265 7.143738 7.804212 8.833159 4.373701 2.831146 2.790971 1.793573 0.000000 2.474488 2.578621 5.490579 3.122997 4.614894 8.009041 4.438559 3.145423 5.438437 4.687489 3.447586 2.184292 4.623106 4.490943 1.106529 3.120317 2.170382 2.146575 4.502349 2.993542 2.824005 4.955741 4.388440 6.454001 3.917727 5.793377 7.241781 3.778832 5.584314 4.267081 4.929498 5.242273 0.000000 4.221265 2.120436 5.635411 3.820930 2.692337 8.275208 2.799458 3.608518 5.829849 3.957573 2.899652 2.903889 3.961851 4.461599 2.214387 3.576232 2.882293 1.103847 4.773790 3.626725 4.602146 5.254310 4.815484 6.654131 2.692084 6.256599 7.325244 3.255919 4.870126 2.445454 5.391588 4.886583 3.094856 0.000000 4.567800 2.126331 6.276777 2.578665 2.735165 7.491476 4.460197 4.374380 5.176165 3.973321 4.167490 3.579440 5.376711 5.582831 2.172314 3.996375 2.771146 1.102661 5.165250 2.965753 4.789809 5.272419 4.403854 6.709314 2.717285 5.235944 6.399919 4.433510 6.352506 4.050245 6.385869 6.061723 2.503611 1.797352 0.000000 2.142697 3.700757 7.004604 6.781169 5.868256 11.512987 4.332311 4.138701 8.841825 4.650644 2.854134 2.919751 3.849135 4.442501 3.848970 5.210382 5.136837 4.412133 6.607061 6.415599 1.107685 7.655929 7.596514 9.056309 4.741530 9.419622 10.840249 2.314129 4.137902 4.972932 4.381497 5.533581 3.714686 4.849848 5.339866 0.000000 2.144634 2.615359 6.918856 5.375706 4.936802 10.314596 4.674922 4.089910 7.728434 3.895143 3.262322 2.690975 4.591152 4.941013 2.817540 4.746579 4.222496 3.332536 6.214214 5.268908 1.106984 6.980299 6.616021 8.457814 3.807086 8.090964 9.535950 2.951266 5.218810 5.012157 5.102639 5.956178 2.307473 4.111649 4.024908 1.805619 0.000000 2.054790 4.390593 7.044373 6.472492 6.726957 11.049396 5.546048 4.408590 8.463927 5.574554 4.035617 3.372879 4.953921 5.027343 3.974385 5.241663 5.070131 4.904923 6.554285 6.172474 1.101293 7.452573 7.309056 8.820345 5.595896 8.965653 10.464269 3.835437 5.408856 5.950810 4.789680 6.094835 3.414010 5.616243 5.612838 1.799754 1.808288 0.000000 7.468952 8.737210 3.652393 5.286336 9.769149 3.995154 7.805494 5.738968 2.886908 10.984001 7.936139 6.858315 7.744784 6.469939 6.460722 4.543443 4.955369 7.364721 3.280107 4.362864 8.793753 2.190349 2.902921 1.109318 9.787562 4.197911 4.696981 8.957624 8.657806 6.937117 6.857758 5.996290 6.833178 7.417617 7.262827 9.563154 8.875685 9.127676 0.000000 7.801508 8.501351 3.656692 5.260879 9.164592 3.928042 7.255177 5.774429 2.873366 10.665508 7.707299 6.883126 7.462950 6.390244 6.444329 4.554640 4.942469 7.041987 3.287605 4.346492 9.110307 2.190945 2.896055 1.109218 9.378805 4.200572 4.403492 8.741260 8.363635 6.285489 7.011926 5.760918 7.048375 6.854819 6.923594 9.762097 9.115304 9.636892 1.791195 0.000000 7.091645 8.550256 2.378393 5.868276 9.582789 5.400877 6.841036 5.034529 3.934467 10.783467 7.181578 6.362302 6.694110 5.406005 6.305463 4.047767 4.873119 7.193500 2.554373 4.718214 8.509196 2.141724 3.441028 1.101554 9.595119 5.391255 5.913844 8.258889 7.497771 6.001104 5.823961 4.711825 6.898320 7.033812 7.318477 9.112485 8.726258 8.949626 1.785282 1.787005 0.000000 7.681618 7.986819 4.878949 3.913132 8.639438 2.186080 7.843173 6.138172 1.027769 10.101419 7.990900 6.894138 8.161673 7.174220 6.020943 4.772243 4.564149 6.570455 3.985807 3.433914 8.804363 2.541391 2.054834 2.402052 8.839297 2.086166 2.495470 8.908594 9.188480 6.897628 7.778946 6.858840 6.340770 6.683464 6.156528 9.628654 8.604606 9.234895 2.242070 2.272614 3.499195 0.000000 7.810221 7.602515 6.665435 3.161038 8.231326 2.699371 8.699304 6.966486 2.122443 9.502850 8.511893 7.242111 9.101919 8.295032 5.995341 5.697645 4.908948 6.412069 5.522454 3.530243 8.605339 4.313146 3.120717 4.763291 8.366863 1.109069 2.168171 9.225604 10.186947 7.873435 8.848792 8.300625 5.914316 6.874605 5.704305 9.563599 8.167448 8.905415 4.432094 4.840317 5.833452 2.597942 0.000000 7.315932 6.405536 6.463292 2.106388 6.689562 3.382777 7.614645 6.388063 2.121649 8.205331 7.575001 6.498539 8.269199 7.710643 5.118942 5.159617 4.168337 5.168647 5.231723 2.761601 8.028051 4.171560 2.797164 4.929238 6.990331 1.098686 2.190406 8.231580 9.356974 6.772138 8.434003 7.736180 5.219261 5.515954 4.349307 8.880297 7.473736 8.519411 4.998546 4.839964 5.976759 2.966040 1.779332 0.000000 5.092049 2.414773 9.174799 6.661304 3.244773 11.776419 5.508782 6.376220 9.373620 1.016556 4.650361 4.917207 6.114708 7.052097 4.654122 6.912947 6.134747 3.899474 8.390051 6.938461 4.091450 9.010470 8.424325 10.515030 2.092190 9.450176 10.690036 3.857462 6.558114 5.956379 7.503753 7.939984 4.500708 4.356008 4.354512 3.928753 3.254159 4.804117 11.084121 10.909744 10.885503 10.343379 9.716525 8.556892 0.000000 6.571098 3.222825 10.077952 7.188319 2.605128 12.116506 6.150433 7.460262 9.887653 1.015865 5.677784 6.102397 7.073162 8.114603 5.644658 7.846332 6.982326 4.485536 9.247240 7.604722 5.743316 9.740782 9.062175 11.206558 2.065817 9.835014 10.906512 4.950564 7.505948 6.506587 8.723654 8.872431 5.664665 4.691291 4.712074 5.558101 4.884752 6.526399 11.841120 11.441332 11.637775 10.865232 10.219593 8.849069 1.766004 0.000000 9.796084 8.923112 8.180286 4.669217 8.936546 2.144362 9.957273 8.713045 3.395670 10.603657 10.052985 8.991820 10.621037 9.951177 7.667529 7.397773 6.601862 7.689150 7.098018 5.177499 10.558899 5.766931 4.659341 5.902443 9.387278 2.167860 1.108028 10.753851 11.698020 9.039568 10.660551 9.811272 7.760874 7.937145 6.830946 11.432466 10.018313 10.994359 5.700489 5.504460 6.993601 3.529466 2.448663 2.568986 11.016829 11.161360 0.000000 9.250869 8.359189 7.094734 4.365438 8.257318 2.136479 8.809149 7.832152 2.754380 10.116669 9.137066 8.248721 9.550714 8.925155 7.052244 6.512257 5.883527 6.996614 6.093687 4.570177 10.131688 4.797649 3.874930 4.880107 8.804110 2.180254 1.109287 9.907119 10.593176 7.830453 9.730980 8.653701 7.398665 7.011011 6.258896 10.897940 9.662975 10.704062 4.975189 4.267502 5.912250 2.826177 3.091157 2.506199 10.593079 10.675789 1.811336 0.000000 10.566739 10.323725 7.742394 6.031792 10.508360 0.988082 10.507531 9.086038 3.600310 12.225967 10.772012 9.736249 11.009530 10.113774 8.680967 7.715050 7.336147 8.937448 6.943068 6.032049 11.581527 5.501343 4.920426 4.988915 10.937357 3.283952 2.046765 11.635311 12.035968 9.515447 10.768015 9.736212 8.934562 9.019297 8.281993 12.427199 11.241518 12.009059 4.638995 4.391981 5.956568 3.014713 3.614272 4.172105 12.601139 12.858539 2.460862 2.406652 0.000000 C17H22N4O6 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 0 356.20509999999973 AuxInfo=1/0/N:24,21,26,27,14,18,22,15,13,17,23,16,19,20,11,25,12,10,9,7,8,6,3,4,5,1,2/CRV:7.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1,24.1,25.1/rA:49OOO1O1O1ONNNNCCCCCC3C3CC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s1s8s11;s7s11;s8s13;s12;s8;s15s16;s2s15;s3s16;s4s17;s1;s19;s9s20s22;s22;s2s5s10;s9;s6s26;s11;s13;s7;s14;s14;s15;s18;s18;s21;s21;s21;s24;s24;s24;s9;s26;s26;s10;s10;s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2632513 0.1222187 0.0935138 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= 109444 LenC2= 17688 LenP2D= 54380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.26D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1329.12340072147 -1329.25105752742 -0.127656805958 -1329.35361246737 -0.102554939943 -1328.58171504221 0.771897425157 -1329.59104728735 -1.009332245135 -1329.60132069946 -0.010273412112 -1329.63687944275 -0.035558743294 -1329.65133644731 -0.014457004556 -1329.65299896332 -0.001662516013 -1329.65309586008 -0.000096896765 -1329.65311380987 -0.000017949790 -1329.65311695878 -0.000003148907 -1329.65327989632 -0.000162937541 -1329.65328582358 -0.000005927258 -1329.65328214905 0.000003674528 -1329.65328590725 -0.000003758196 -1329.65328610696 -0.000000199705 -1329.65328611856 -0.000000011601 -1329.65328614854 -0.000000029984 -1329.65328612085 0.000000027694 -1329.65328612090 -0.000000000053 -1329.65328612087 0.000000000028 -1329.65328612 22 1.323590478037e+03 -8.338612824522e+03 3.070633752943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652376 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 9.23D+02 1.57D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 3.26D+02 3.52D+00. 150 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.21D+00 8.12D-02. 148 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.09D-03 2.97D-03. 119 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.48D-07 2.49D-05. 14 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.27D-11 3.43D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 4.06D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 734 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.181 36.699 272.883 -9.731 13.643 159.191 524.006 210.737 800.433 -2.604 78.274 295.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12261.900S Wed Jun 7 05:22:14 2017 -18.80011 -18.78383 -18.77277 -18.74460 -18.74424 -18.73818 -14.05213 -14.03978 -14.02965 -14.00954 -10.04904 -10.00898 -9.98627 -9.97860 -9.96904 -9.96817 -9.96553 -9.95250 -9.94774 -9.94626 -9.94558 -9.94154 -9.93857 -9.92874 -9.90995 -9.90665 -9.88738 -1.00516 -0.96122 -0.94886 -0.93537 -0.92789 -0.92509 -0.90972 -0.87288 -0.87243 -0.84014 -0.76863 -0.74175 -0.71350 -0.68657 -0.67906 -0.66216 -0.62882 -0.61820 -0.61651 -0.58820 -0.58384 -0.56418 -0.55142 -0.54057 -0.52136 -0.51200 -0.50648 -0.49450 -0.47845 -0.47386 -0.46738 -0.46039 -0.45041 -0.44066 -0.42853 -0.42673 -0.41358 -0.40521 -0.40163 -0.39931 -0.39221 -0.38694 -0.38456 -0.37610 -0.37307 -0.36989 -0.36646 -0.36343 -0.35714 -0.35349 -0.34970 -0.34898 -0.33738 -0.32943 -0.32766 -0.31892 -0.31294 -0.31016 -0.30746 -0.29209 -0.28621 -0.27850 -0.27698 -0.24963 -0.24431 -0.23793 -0.22824 -0.22473 -0.20767 -0.20243 -0.19838 -0.19717 -0.17595 -0.12587 -0.02276 -0.00675 -0.00566 0.01371 0.03057 0.03415 0.05540 0.05602 0.06867 0.07045 0.07568 0.08220 0.08631 0.08977 0.09808 0.10649 0.10725 0.11204 0.11623 0.11737 0.12265 0.12328 0.12628 0.13409 0.13682 0.14065 0.14780 0.15176 0.15953 0.16295 0.16717 0.17022 0.17391 0.17489 0.17881 0.18355 0.18526 0.19499 0.19993 0.20255 0.20867 0.21800 0.22238 0.22620 0.23377 0.23798 0.23984 0.24593 0.25386 0.25852 0.26277 0.26421 0.26866 0.27585 0.28130 0.28566 0.29026 0.29854 0.30294 0.30834 0.31393 0.31750 0.31934 0.32454 0.32623 0.33942 0.34486 0.34816 0.35217 0.35326 0.36040 0.36517 0.36701 0.37422 0.38084 0.38991 0.39303 0.39464 0.40060 0.40599 0.41533 0.43151 0.43796 0.44387 0.44840 0.45207 0.46024 0.46611 0.47049 0.48255 0.48808 0.49222 0.49825 0.50305 0.51285 0.51782 0.52271 0.53159 0.54954 0.55528 0.56575 0.58292 0.59178 0.59508 0.59998 0.60926 0.61244 0.61766 0.62646 0.64631 0.64869 0.67449 0.68042 0.69552 0.71883 0.72832 0.74221 0.75008 0.76829 0.76998 0.77905 0.78880 0.80244 0.81338 0.83103 0.83858 0.84743 0.85582 0.86084 0.86445 0.88451 0.88919 0.89793 0.90638 0.90992 0.92291 0.92784 0.93449 0.94383 0.95682 0.96504 0.97885 0.98478 0.99386 0.99959 1.00002 1.01992 1.03733 1.04472 1.05600 1.07044 1.08044 1.08544 1.09326 1.11123 1.11395 1.12326 1.12800 1.13686 1.15318 1.17089 1.17559 1.18862 1.20825 1.21410 1.23356 1.23804 1.25041 1.27197 1.27905 1.28432 1.29803 1.31995 1.37943 1.39162 1.40402 1.45396 1.46003 1.49695 1.60636 1.62196 1.65307 1.68974 1.75115 1.76704 1.81409 22.31497 22.35748 22.45596 22.47583 22.52321 22.55645 22.56521 22.59236 22.59682 22.60486 22.61365 22.63922 22.64751 22.65409 22.70841 22.75365 22.79943 31.43845 31.47515 31.50738 31.56609 41.44414 41.51989 41.53073 41.55737 41.57748 41.58615 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 O O O O O O N N N N 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 -0.254113 -0.316295 -0.250722 -0.261331 -0.269903 -0.486339 -0.321222 -0.194547 -0.393334 -0.621387 -0.304945 0.295479 -0.223515 -0.408947 -0.232470 0.093381 0.165254 -0.313249 -0.106953 -0.177528 -0.546182 0.207760 0.259448 -0.859661 0.309766 -0.343031 -0.332727 0.267516 0.257331 0.270667 0.248969 0.276430 0.280961 0.232145 0.289435 0.211578 0.236069 0.238008 0.224872 0.219913 0.291957 0.368850 0.235973 0.282483 0.329577 0.341618 0.209399 0.212207 0.361356 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 O O O O O O N N N N C C C C C C C C C C C C C C C C C -0.254113 -0.316295 -0.250722 -0.261331 -0.269903 -0.124983 -0.050556 -0.194547 -0.024484 0.049808 -0.037429 0.295479 0.033816 0.116452 0.048491 0.093381 0.165254 0.208330 -0.106953 -0.177528 0.139473 0.207760 0.259448 -0.122919 0.309766 0.175425 0.088880 -0.00009 1.30431599e-01 9.17612599e-01 5.20501280e-01 3.15180700e+02 3.66994795e+01 2.72883171e+02 -9.73111653e+00 1.36432441e+01 1.59191253e+02 -10.4844 -2.1220 -0.2014 -0.0921 3.0746 5.2907 17.1752 22.6447 31.2870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2809 22.5209 31.0621 40.4841 45.3188 53.3845 74.2055 79.8632 87.2023 93.2888 118.8051 128.6751 134.6307 150.7168 155.4265 173.7220 191.0037 201.5103 205.1271 220.9739 226.9329 260.0860 268.3860 286.5115 288.5275 315.9836 322.2684 331.1911 350.0823 377.5287 401.4014 415.5495 423.0476 441.4295 463.1304 477.9467 482.7210 484.2551 504.9479 507.5756 535.9820 551.9357 574.5833 620.9376 634.8556 681.1643 703.9224 711.9375 728.7864 737.2634 749.7877 763.5680 783.9021 796.2948 805.9189 825.0661 844.0593 880.9514 893.1259 912.2251 930.0505 944.3883 955.8735 972.1974 988.8884 1001.5929 1012.5894 1031.7028 1036.0925 1039.9194 1043.1725 1056.7847 1061.3184 1071.6540 1080.5437 1101.6724 1115.1349 1120.9526 1123.9717 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