Gaussian 09 GINC-KIMIK2029 CBGUSER 000198810 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:18,19,8,6,10,5,12,7,14,9,16,11,17,13,20,15,4,3,2,1/E:(1,2)/CRV:17.2,19.1/rA:54OO1NN2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s15;s15;s3s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1034.inp" -scrdir="/scratch/" chk=000198810.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 5 5 5 5 6 6 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 18 18 18 19 19 19 20 20 3 54 4 4 20 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 18 19 41 17 42 43 20 44 45 46 47 48 49 50 51 52 53 1.4151 1.0147 1.2058 1.3062 1.4858 1.5347 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5349 1.107 1.107 1.5347 1.1072 1.1072 1.534 1.107 1.1075 1.5346 1.1072 1.1072 1.544 1.1071 1.1061 1.5348 1.1075 1.1075 1.5342 1.5354 1.1186 1.5332 1.1079 1.1077 1.5354 1.1088 1.1094 1.0952 1.0948 1.0953 1.0952 1.0952 1.0948 1.1148 1.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 3 1 1 4 2 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 18 18 19 14 14 14 17 17 42 16 16 16 20 20 44 15 15 15 46 46 47 15 15 15 49 49 50 3 3 3 17 17 52 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 54 4 20 20 3 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 18 19 41 19 41 41 17 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 17 52 53 52 53 53 106.9511 125.7073 108.8741 125.3403 120.4575 111.4341 109.886 109.8865 109.8488 109.8481 105.7825 111.4327 109.8498 109.8496 109.8893 109.8902 105.7741 111.4427 109.8781 109.8799 109.8538 109.8533 105.7775 111.4153 109.8395 109.8403 109.901 109.9009 105.7905 111.4352 109.8805 109.8888 109.872 109.8388 105.7701 111.4147 109.8396 109.8396 109.9113 109.9114 105.77 111.4389 109.8872 109.845 109.876 109.8423 105.7969 111.3591 109.8124 109.8116 109.9465 109.9499 105.8122 112.3101 109.4845 110.0316 109.4136 109.7772 105.6019 111.3515 109.8398 109.8403 109.9434 109.9569 105.7579 111.3951 110.0499 108.5139 110.2858 108.3363 108.1688 111.1069 109.7038 109.7088 110.0885 110.124 105.9799 110.6162 110.2109 110.211 110.1582 109.8926 105.6395 111.6267 111.3119 111.3458 107.4183 107.3523 107.5657 111.6552 111.2097 111.5163 107.2752 107.5505 107.4058 111.0617 108.3375 107.7749 111.1827 110.7783 107.5608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 D139 D140 D141 D142 D143 D144 D145 54 54 1 20 1 1 1 4 4 4 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 19 19 19 41 41 41 13 13 13 18 18 18 41 41 41 14 14 14 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 4 4 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 4 20 2 2 17 52 53 17 52 53 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 18 19 41 18 19 41 18 19 41 17 42 43 17 42 43 17 42 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 20 44 45 20 44 45 20 44 45 3 52 53 3 52 53 3 52 53 2.0761 178.9902 -0.9653 -177.3852 -97.3174 140.3004 24.1935 79.6108 -42.7713 -158.8783 179.9999 57.9757 -57.9748 -58.0012 179.9746 64.024 58.0018 -64.0224 -179.973 -179.9994 -57.994 57.9945 57.9802 179.9857 -64.0258 -57.9791 64.0264 -179.9851 179.9963 -57.9835 57.9756 -58.0023 64.0179 179.977 57.9945 -179.9853 -64.0262 -179.9967 -57.9715 58.0146 57.9839 -179.991 -64.0049 -57.9753 64.0499 -179.964 179.9959 -57.9711 57.9628 58.0112 -179.9557 -64.0218 -58.0185 64.0145 179.9485 -179.9681 57.9946 -58.0025 58.0019 -64.0354 179.9675 -57.9504 -179.9877 64.0151 179.9974 57.9759 -57.9772 58.0059 -64.0157 -179.9688 -58.011 179.9675 64.0143 -179.1303 -57.3754 58.261 -57.0865 64.6684 -179.6952 58.9026 -179.3425 -63.7061 179.9908 -57.9779 57.942 -58.0653 63.966 179.8859 58.0455 -179.9232 -64.0033 -71.2554 166.1034 47.9222 166.9492 44.3081 -73.8731 51.4969 -71.1443 170.6745 179.9648 58.006 -58.0283 57.9935 -63.9653 -179.9996 -58.0539 179.9873 63.953 -61.7917 178.1869 58.1687 60.7138 -59.3075 -179.3257 178.925 58.9037 -61.1145 60.1562 179.9452 -60.1937 -63.1361 56.6529 176.514 178.5499 -61.661 58.2001 179.7799 57.7173 -58.4921 -58.4855 179.4519 63.2426 58.0148 -64.0478 179.7428 178.8642 -60.4184 59.128 -59.0423 61.6751 -178.7785 56.9489 177.6662 -62.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87258 LenC2= 11403 LenP2D= 34958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.08D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00241 0.00293 0.00298 0.00304 0.00305 0.00307 0.00307 0.00307 0.00307 0.00307 0.00308 0.00310 0.00321 0.00326 0.00497 0.00609 0.01407 0.03295 0.03402 0.03406 0.03412 0.03414 0.03416 0.03425 0.03430 0.03446 0.03474 0.03488 0.03645 0.03954 0.04024 0.04710 0.04767 0.04768 0.04769 0.04770 0.04771 0.04772 0.04775 0.04776 0.04790 0.04809 0.04824 0.04850 0.04865 0.05232 0.05392 0.05411 0.05511 0.05544 0.08035 0.08308 0.08388 0.08399 0.08404 0.08422 0.08424 0.08426 0.08433 0.08444 0.08450 0.08678 0.09030 0.09603 0.11989 0.12189 0.12241 0.12258 0.12263 0.12276 0.12277 0.12281 0.12288 0.12294 0.12336 0.12429 0.12481 0.15862 0.15998 0.16002 0.16003 0.16016 0.16022 0.16245 0.16971 0.17243 0.21601 0.21849 0.21903 0.21905 0.21908 0.21908 0.21908 0.21910 0.21911 0.21915 0.22098 0.22244 0.23414 0.24094 0.24657 0.28339 0.28525 0.28978 0.28984 0.28993 0.28994 0.28994 0.28994 0.28996 0.29002 0.29008 0.29053 0.29101 0.29125 0.29442 0.31435 0.31716 0.32101 0.32530 0.32658 0.32756 0.32830 0.32843 0.32862 0.32864 0.32896 0.32896 0.32896 0.32899 0.32904 0.32907 0.32907 0.32909 0.32910 0.32911 0.32912 0.32916 0.32916 0.32920 0.32933 0.32939 0.33012 0.33136 0.34187 0.34222 0.34228 0.34248 0.34264 0.34367 0.34896 0.42149 0.54770 0.69810 0.81751 RFO step: Lambda=-3.48497149D-08. 1 2 0.00070354 0.00000018 0.00000027 0.00000026 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 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 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1.90648 1.90740 1.90712 1.85398 1.97273 1.90642 1.89906 1.90635 1.91931 1.85631 1.97521 1.90686 1.90676 1.90838 1.90797 1.85478 2.00630 1.89541 1.90843 1.89478 1.89862 1.85432 1.97481 1.90771 1.90734 1.90709 1.90776 1.85532 1.95843 1.92754 1.87869 1.92603 1.88494 1.88566 1.96512 1.90514 1.90592 1.91247 1.91422 1.85785 1.93976 1.91956 1.92075 1.90623 1.90518 1.87098 1.92815 1.93558 1.95460 1.88041 1.88318 1.87922 1.93003 1.94268 1.94364 1.87959 1.88095 1.88438 1.97440 1.83624 1.88476 1.94223 1.92736 1.89485 0.01077 3.09120 -0.01360 -3.08893 -1.13624 3.02334 1.00228 1.94003 -0.18357 -2.20463 3.13962 1.00866 -1.01184 -1.01220 3.14002 1.11952 1.00946 -1.12150 3.14119 -3.13795 -1.00737 1.01320 1.01376 -3.13885 -1.11828 -1.00762 1.12296 -3.13965 -3.13878 -1.00837 1.01320 -1.00801 1.12240 -3.13922 1.01298 -3.13979 -1.11822 3.13923 -1.01169 1.00968 1.00862 3.14088 -1.12093 -1.01157 1.12069 -3.14112 3.14101 -1.01089 1.01017 1.01081 -3.14109 -1.12003 -1.01132 1.11996 3.14103 -3.12764 1.02942 -0.99023 1.02329 -1.10284 -3.12249 -0.99765 -3.12378 1.13976 -3.13877 1.01369 -1.00864 1.01357 -1.11715 -3.13948 -1.00830 -3.13902 1.12184 -3.06657 -0.94065 1.07570 -0.94040 1.18552 -3.08132 1.09054 -3.06672 -1.05038 -3.14137 -1.01195 1.01181 -1.01150 1.11792 -3.14150 1.01236 -3.14141 -1.11764 -1.11040 3.01592 0.96114 3.04652 0.88966 -1.16513 1.03577 -1.12109 3.10731 3.14141 1.01349 -1.01108 1.01164 -1.11628 -3.14084 -1.01201 -3.13993 1.11869 -1.03422 -3.11794 1.06547 1.12349 -0.96023 -3.06000 -3.10206 1.09740 -1.00237 1.09223 -3.10241 -0.99864 -1.08326 1.00529 3.10905 -3.14045 -1.05191 1.05185 3.14056 1.02742 -1.03001 -1.01886 -3.13200 1.09375 1.01456 -1.09857 3.12718 3.12409 -1.09621 1.00947 -1.03814 1.02474 3.13042 1.00236 3.06524 -1.11227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000009 0.003511 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.929777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 5 5 5 5 6 6 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 18 18 18 19 19 19 20 20 3 54 4 4 20 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 18 19 41 17 42 43 20 44 45 46 47 48 49 50 51 52 53 1.4327 1.0359 1.3194 1.3558 1.4655 1.5454 1.5454 1.1103 1.1103 1.5453 1.1103 1.1103 1.5454 1.1103 1.1103 1.5454 1.1103 1.1102 1.5459 1.1103 1.1104 1.5453 1.1102 1.1102 1.5458 1.1107 1.1086 1.5452 1.1102 1.1102 1.5529 1.1105 1.1113 1.5455 1.1097 1.1097 1.548 1.5477 1.1118 1.5452 1.11 1.11 1.5446 1.1071 1.1058 1.1078 1.1061 1.1047 1.1076 1.1062 1.1064 1.1044 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 3 1 1 4 2 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 18 18 19 14 14 14 17 17 42 16 16 16 20 20 44 15 15 15 46 46 47 15 15 15 49 49 50 3 3 3 17 17 52 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 54 4 20 20 3 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 18 19 41 19 41 41 17 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 17 52 53 52 53 53 97.9609 118.4432 116.8826 124.5712 110.8754 113.2936 109.2945 109.2647 109.2824 109.2472 106.214 113.4065 109.2256 109.2388 109.2451 109.2698 106.2027 113.4393 109.2183 109.279 109.215 109.2433 106.1908 113.2761 109.2529 109.2652 109.274 109.3015 106.2287 113.2785 109.3177 109.2696 109.3174 109.2253 106.187 113.3392 109.2401 109.2335 109.2858 109.2704 106.2254 113.0282 109.2291 108.8089 109.2253 109.9694 106.3593 113.1713 109.2547 109.2497 109.3416 109.3191 106.2715 114.9547 108.5967 109.346 108.5603 108.7841 106.2444 113.1474 109.3041 109.283 109.268 109.3067 106.3021 112.2117 110.4381 107.6411 110.3527 107.9997 108.0395 112.5928 109.1566 109.2011 109.5762 109.6768 106.4475 111.1375 109.9826 110.0503 109.2201 109.1596 107.2005 110.475 110.8993 111.99 107.7395 107.8995 107.672 110.5822 111.307 111.362 107.6934 107.77 107.9684 113.1271 105.205 107.9898 111.2826 110.4292 108.5659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 D138 D139 D140 D141 D142 D143 D144 54 54 1 20 1 1 1 4 4 4 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 19 19 19 41 41 41 13 13 13 18 18 18 41 41 41 14 14 14 42 42 42 43 43 43 16 16 16 44 44 44 45 45 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 4 4 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 4 20 2 2 17 52 53 17 52 53 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 18 19 41 18 19 41 18 19 41 17 42 43 17 42 43 17 42 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 20 44 45 20 44 45 20 44 45 3 52 53 3 52 53 3 52 0.6247 177.1047 -0.7866 -176.9733 -65.1127 173.2134 57.4179 111.1282 -10.5457 -126.3412 179.8977 57.8016 -57.9649 -57.9854 179.9186 64.1521 57.8475 -64.2485 179.985 -179.7954 -57.7211 58.0495 58.0808 -179.8448 -64.0743 -57.7355 64.3388 -179.8907 -179.8421 -57.7779 58.0496 -57.7569 64.3072 -179.8652 58.0378 -179.8981 -64.0705 179.8758 -57.9556 57.8606 57.7997 179.9683 -64.2155 -57.9492 64.2194 -179.9644 179.9757 -57.9115 57.8873 57.9233 -179.9638 -64.165 -57.9363 64.1766 179.9754 -179.2068 58.9768 -56.7408 58.6245 -63.1919 -178.9095 -57.1668 -178.9832 65.2992 -179.84 58.0793 -57.7918 58.0727 -64.0081 -179.8792 -57.7722 -179.8529 64.276 -175.6872 -53.8845 61.643 -53.8687 67.9341 -176.5384 62.4968 -175.7004 -60.1729 -179.982 -57.9761 57.9778 -57.9498 64.056 -179.99 58.0087 -179.9854 -64.0315 -63.6375 172.784 55.0548 174.5401 50.9615 -66.7676 59.3334 -64.2452 178.0257 179.9905 58.0704 -57.9296 57.9645 -63.9556 -179.9557 -57.9826 -179.9027 64.0973 -59.2431 -178.6309 61.0616 64.3833 -55.0046 -175.3121 -177.7238 62.8883 -57.4192 62.5857 -177.7493 -57.2117 -62.062 57.603 178.1406 -179.9304 -60.2654 60.2722 179.9432 58.8696 -59.0137 -58.3745 -179.4482 62.6685 58.1326 -62.9411 179.1757 178.9993 -62.8082 57.8372 -59.4803 58.7121 179.3576 57.4346 175.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,8,6,10,5,12,7,14,9,16,11,17,13,20,15,4,3,2,1/E:(1,2)/CRV:17.2,19.1/rA:54OO1NN2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s15;s15;s3s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0654392 0.0376712 0.0373900 -9.90593 -9.89939 -9.89184 -9.89172 -9.88729 -9.88434 -9.88252 -9.88116 -9.88032 -9.87972 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0.09045 -0.09427 -0.00844 0.00468 0.01081 -0.01779 0.02657 -0.03680 0.04979 -0.06979 0.00084 0.10034 0.10839 -0.04842 0.01757 0.00692 0.01002 -0.00833 -0.00227 0.07529 -0.04131 -0.01480 -0.02747 0.01506 -0.01538 0.01052 -0.00214 -0.02454 -0.00828 -0.11049 -0.05506 -0.10970 0.03643 -0.02441 -0.01285 -0.05740 -0.00606 0.05090 -0.01383 -0.02731 -0.00928 -0.01091 -0.00465 0.01932 0.00574 -0.01006 -0.00901 -0.00257 0.00123 -0.00091 0.00299 0.00002 -0.00198 0.00153 0.00577 0.00584 0.00333 -0.00337 -0.01567 0.00351 -0.12552 -0.13483 -0.11022 0.02275 0.02151 -0.00878 -0.02410 0.02407 -0.04509 0.04122 -0.01280 -0.00532 0.00186 -0.01705 -0.01313 -0.02352 -0.01605 -0.00283 -0.02428 -0.00334 0.00507 -0.00462 -0.02487 -0.00268 -0.00688 -0.01206 -0.01216 0.00425 -0.00530 -0.01334 -0.01129 0.01165 0.00339 -0.00695 -0.01143 0.00176 -0.00349 0.00026 -0.01123 -0.01062 0.01152 -0.00024 -0.00143 0.00774 0.00979 0.00181 0.00440 0.00478 0.00860 -0.01024 -0.01044 0.00892 -0.00282 0.02786 -0.01616 0.01576 -0.01278 0.00482 0.02017 -0.02388 0.02469 -0.01459 -0.00850 -0.02676 0.00314 0.01188 0.00619 0.00171 -0.01228 0.00131 -0.01844 -0.00767 0.00054 0.00999 -0.01252 0.00188 -0.00446 0.01037 0.01084 0.01689 -0.01767 0.00979 0.06792 0.01341 -0.00981 -0.03637 0.00239 -0.00931 0.03733 0.07069 0.01514 -0.01457 0.01601 -0.00338 -0.04623 0.02734 -0.03612 0.07283 0.02755 -0.03152 -0.00119 0.39925 0.05316 -0.16843 0.10232 0.00278 -0.29005 -0.16418 0.19672 -0.01905 0.08623 0.24666 0.16719 0.12270 -0.13597 0.06959 0.19174 0.30270 -0.01457 -0.65776 0.59204 -0.25631 0.33399 -0.22017 -0.10966 0.03878 -0.03764 0.17242 0.15840 -0.08057 -0.01812 0.02395 0.05382 0.03806 -0.00366 0.04057 -0.03559 -0.03553 -0.04811 -0.05384 -0.12403 -0.00027 -0.06650 -0.18840 -0.08046 -0.15255 -0.06429 -0.05539 0.04400 0.00829 -0.01517 0.01254 0.00010 0.04468 0.00589 -0.02452 -0.03967 0.14736 -0.07827 0.12753 -0.17405 -0.23675 -0.22408 0.17594 -0.09220 0.32026 0.38364 -0.00151 -0.00091 -0.00049 -0.00023 -0.00014 0.00022 -0.00051 0.00085 0.00073 0.00182 -0.00152 0.00051 -0.00026 -0.00007 0.00026 -0.00010 0.00441 0.00943 -0.02488 0.00950 0.00092 0.00015 0.00008 0.00043 0.00087 -0.00027 0.00013 0.00000 0.00011 0.00001 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00159 -0.00086 -0.01959 0.00033 0.00006 0.00068 -0.00217 0.00477 -0.00881 0.01515 -0.02618 0.00034 0.04488 0.05578 -0.02878 0.00993 0.00487 0.00687 -0.00556 -0.00180 0.07143 -0.04984 -0.01303 -0.02905 0.01656 -0.01817 0.01504 -0.01088 -0.01010 -0.00260 -0.05129 -0.03603 -0.06227 0.02489 -0.02274 -0.00424 -0.04009 0.00229 0.03531 -0.01100 -0.02462 -0.00797 -0.01115 -0.00390 0.02229 0.00517 -0.01265 -0.01168 -0.00457 0.00214 -0.00055 0.00441 0.00095 -0.00280 0.00205 0.00770 0.00808 0.00488 -0.00800 -0.12970 0.00898 -0.72491 -0.87952 -0.71827 0.18125 0.15322 -0.06748 -0.17845 0.17560 -0.37317 0.33327 -0.12180 -0.09787 -0.01262 -0.03839 -0.06189 -0.12224 -0.01655 -0.04910 -0.07396 -0.02223 -0.05860 -0.03952 -0.00850 -0.02947 0.01249 0.03671 0.03215 -0.10775 -0.06079 -0.03887 0.02606 0.02070 -0.03285 0.03241 0.01477 0.01666 -0.00697 0.01719 -0.04975 0.04424 0.04384 -0.04911 -0.01027 -0.03082 -0.02895 0.00410 -0.03846 -0.04857 -0.04398 0.00686 0.00685 -0.01802 0.02363 0.05101 0.01316 -0.00436 -0.03582 0.02144 0.01370 0.00913 -0.04876 0.01375 -0.02601 0.08887 -0.02001 -0.04774 -0.04935 0.03331 0.07058 -0.02993 0.19656 0.05817 -0.08198 0.02395 0.16922 -0.02630 0.08924 -0.08630 -0.00347 -0.11005 -0.07105 -0.01111 0.05978 -0.12488 -0.06361 -0.01710 -0.04218 0.11406 0.00801 0.04978 0.01202 -0.09781 0.00266 -0.04336 -0.05887 -0.00740 -0.06901 0.08656 -0.02767 0.11007 -0.28524 -0.00694 0.20922 0.01180 -0.17018 -0.09029 0.23980 0.17094 -0.58691 0.25975 -0.08289 -0.70305 -0.81091 -0.80952 0.58040 0.24289 -0.64949 -0.95465 -0.61788 0.45011 -0.38056 0.11850 -0.32000 0.16742 0.03456 0.02779 0.09084 -0.05099 0.01289 -0.02533 0.05519 0.00662 0.03651 0.02428 -0.00829 0.07864 -0.03145 -0.04974 -0.09847 -0.13094 -0.09261 -0.06097 -0.13991 -0.26320 -0.00172 -0.15950 -0.02877 -0.02382 0.03674 -0.00991 -0.02852 -0.02264 -0.09064 0.04740 -0.08270 0.09018 -0.10773 0.00216 -0.04214 0.13500 -0.14611 -0.24229 -0.21771 0.14700 -0.05888 -0.05884 -0.09360 -0.01466 -0.01187 -0.01182 -0.01100 -0.01083 0.01186 -0.01371 0.01310 0.01015 0.01697 -0.00829 -0.00076 -0.00353 0.00141 0.00066 -0.00161 -0.01256 0.01026 -0.04722 -0.00627 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.8629 1.6920 -1.6474 3.7112 -172.1867 -128.9953 -129.3438 -15.9580 17.2281 4.4693 -28.6781 14.5133 14.1648 -15.9580 17.2281 4.4693 287.2350 23.4156 -23.0958 -38.6765 143.2644 -195.9119 -21.4468 10.5945 -11.3065 -37.2994 -40345.1115 -568.2630 -451.0813 -1653.3716 2066.9723 -228.3819 71.7147 129.1862 75.3128 -6085.8432 -6101.5080 -157.7726 466.9775 83.2425 -67.2416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,8,6,10,5,12,7,14,9,16,11,17,13,20,15,4,3,2,1/E:(1,2)/CRV:17.2,19.1/rA:54OO1NN2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s15;s15;s3s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2633178 0.0361207 0.0359759 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= 227 227 228 232 232 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 17766 NPrTT= 87258 LenC2= 11263 LenP2D= 34539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.05D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 224 225 226 227 227 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -888.106905497957 -888.302304167306 -0.195398669349 -888.355857321374 -0.053553154068 -887.018392717574 1.337464603800 -888.623912553126 -1.605519835552 -888.675750978049 -0.051838424924 -888.729562456629 -0.053811478580 -888.732152260883 -0.002589804254 -888.732974360888 -0.000822100006 -888.732993744137 -0.000019383248 -888.733381040677 -0.000387296540 -888.733380788301 0.000000252376 -888.733381112687 -0.000000324386 -888.733381216908 -0.000000104221 -888.733381291429 -0.000000074521 -888.733381293589 -0.000000002159 -888.733381293629 -0.000000000040 -888.733381293660 -0.000000000030 -888.733381294 18 8.849536701375e+02 -4.856593590142e+03 1.688764601328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12633678e+00 6.65684321e-01 -6.48148023e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025865838 -0.010123357 -0.038667539 -0.101601448 -0.067898642 -0.025501500 0.025820730 0.029058067 -0.012627123 0.093615127 0.054568090 0.059989999 -0.000015382 -0.006736550 -0.000142615 0.000093246 0.006676448 0.000163665 0.000154732 0.006670583 0.000142712 -0.000074819 -0.006647932 -0.000152754 0.000300227 -0.006757545 0.000157022 -0.000011357 0.006362481 0.000175603 0.000308366 0.005369658 0.001842516 -0.000182141 -0.006156100 -0.000143314 0.002276145 -0.005223901 -0.003665487 -0.000244717 0.005138330 0.000115821 0.002471062 0.003581127 -0.003316711 -0.001039080 -0.003485418 -0.000286155 -0.001249514 -0.001423715 -0.000425919 -0.001509820 -0.004126495 -0.000653772 0.002270485 -0.002985620 -0.002221442 -0.003248411 0.001279337 0.009256079 -0.000048427 0.000052800 -0.002063832 -0.000008836 -0.000016567 0.002050385 -0.000003145 -0.000003141 0.002028008 -0.000030169 0.000040971 -0.002032469 0.000009186 -0.000034202 0.002051259 -0.000018717 0.000000972 -0.002050223 -0.000016794 -0.000038446 0.002025564 -0.000046170 0.000025639 -0.002036281 0.000024601 0.000102523 -0.002126270 -0.000034093 0.000048990 0.002073980 -0.000035844 0.000104896 -0.001968240 -0.000009702 0.000071421 0.001959648 0.000093251 0.000167061 -0.002226549 -0.001470334 0.000580671 0.001067146 -0.000065119 -0.000035408 -0.001954548 -0.000051053 -0.000096536 0.001948629 -0.000602604 -0.000057859 -0.002413487 0.000604041 0.000365168 0.003002377 -0.000118088 0.000383572 -0.001692110 -0.000115100 0.000351152 0.001696489 -0.000402798 0.003414858 0.003000118 0.000150079 -0.000074021 -0.001597267 0.000039523 -0.000106041 0.001625001 -0.001037582 0.002791194 0.000803128 -0.000579952 0.002604838 -0.000432763 0.001026150 0.006504033 0.004687824 0.005992328 -0.004426592 -0.000631460 -0.004328575 -0.004552257 0.001983640 -0.000311347 0.005172262 0.006115859 0.006628537 -0.004044830 -0.000225996 -0.001455069 0.003425630 -0.006655201 -0.000314333 -0.005497607 -0.004157985 -0.003414842 -0.007799550 0.006571783 0.007683406 0.003435562 0.005534757 0.101601448 0.014947484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.759284080091 -888.759301625138 -0.000017545047 -888.759300705377 0.000000919761 -888.759301751917 -0.000001046540 -888.759301903164 -0.000000151247 -888.759301987527 -0.000000084363 -888.759301988206 -0.000000000678 -888.759301988442 -0.000000000236 -888.759301988439 0.000000000003 -888.759301988 9 8.841352291225e+02 -4.821065003630e+03 1.671371241726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830687 -18.783863 -14.129011 -14.117004 -9.967594 -9.914031 -9.906851 -9.897958 -9.895345 -9.893256 -9.889925 -9.887851 -9.886264 -9.885232 -9.884415 -9.883934 -9.882868 -9.882023 -9.875701 -9.875281 -1.078403 -0.981555 -0.849864 -0.749209 -0.733336 -0.727350 -0.714230 -0.696204 -0.673671 -0.647006 -0.617232 -0.606102 -0.587061 -0.566207 -0.549636 -0.529768 -0.518342 -0.510896 -0.507678 -0.490070 -0.489570 -0.467196 -0.447612 -0.437231 -0.427898 -0.418214 -0.406480 -0.393785 -0.386044 -0.383973 -0.381606 -0.377280 -0.371919 -0.368884 -0.357678 -0.350192 -0.348338 -0.336783 -0.331008 -0.328978 -0.323472 -0.319323 -0.318017 -0.311228 -0.308336 -0.302267 -0.299261 -0.295919 -0.289158 -0.285377 -0.280731 -0.277597 -0.274866 -0.274473 -0.271095 -0.267639 -0.266916 -0.248100 -0.219343 -0.215254 -0.094727 -0.008823 0.069337 0.073341 0.078068 0.083460 0.083931 0.087500 0.089356 0.097836 0.103053 0.106375 0.110265 0.118181 0.119132 0.125312 0.125932 0.132907 0.137728 0.143620 0.146290 0.147814 0.149437 0.151606 0.157492 0.159195 0.163101 0.167102 0.169028 0.172407 0.179913 0.180783 0.185733 0.185956 0.189475 0.192236 0.193751 0.196254 0.197652 0.202732 0.204774 0.209364 0.213852 0.218824 0.220298 0.226646 0.232451 0.235785 0.240382 0.245785 0.252125 0.253819 0.257435 0.271960 0.276219 0.280067 0.281848 0.292528 0.296630 0.301329 0.304562 0.306419 0.308507 0.312832 0.318966 0.326631 0.334985 0.341987 0.344078 0.348318 0.353206 0.356580 0.374856 0.377155 0.378737 0.384569 0.397409 0.401495 0.407790 0.421578 0.426362 0.439282 0.442734 0.448601 0.454217 0.463862 0.471815 0.474544 0.486009 0.494490 0.496897 0.500898 0.509274 0.515019 0.522207 0.529018 0.535177 0.545734 0.546525 0.556915 0.560403 0.567128 0.584838 0.597703 0.604727 0.645296 0.662962 0.693816 0.722182 0.730381 0.761351 0.769704 0.818739 0.836550 0.840173 0.860821 0.876334 0.884241 0.914267 0.925347 0.934253 0.943743 0.955675 0.957465 0.960735 0.964660 0.980115 0.984531 0.990431 0.997511 1.010344 1.017697 1.026075 1.034820 1.044567 1.053483 1.068752 1.086802 1.088745 1.107013 1.113636 1.119735 1.133494 1.134836 1.143419 1.157729 1.163260 1.164100 1.166490 1.174780 1.177510 1.186834 1.192757 1.211088 1.223920 1.249936 1.271808 1.274222 1.299923 1.321845 1.358215 1.361784 1.407340 1.459930 1.518049 1.564177 1.577811 1.641235 22.464833 22.498198 22.533505 22.556998 22.578107 22.599674 22.621296 22.639778 22.641670 22.655425 22.667545 22.676917 22.684981 22.691246 22.694845 22.698203 31.273228 31.402561 41.447033 41.467722 29.117604 29.118480 22.044946 22.048974 15.957548 15.957421 15.958178 15.958083 15.960165 15.958086 15.958093 15.958099 15.958107 15.958109 15.958132 15.958017 15.957974 15.957910 15.957091 15.957298 2.271434 2.733548 2.369951 1.517606 1.337424 1.383493 1.426987 1.457855 1.480028 1.502880 1.538367 1.337583 1.627209 1.732360 1.433873 1.329798 1.251676 1.220615 1.236987 2.054403 1.250426 1.860946 1.172128 1.204945 0.880777 0.906218 0.932956 0.976454 1.200647 1.109658 1.822789 1.102481 1.443878 1.092012 1.146449 1.100616 1.276918 1.216647 1.074384 1.083441 1.871287 1.427113 1.767529 1.253010 1.442498 1.321694 1.142094 1.185617 1.101457 1.176681 1.095644 1.167677 1.294172 1.226863 1.044035 1.119355 1.171043 1.562778 2.391816 2.548094 2.604303 3.124889 1.491576 1.363438 1.250928 1.353112 0.963338 1.211303 0.956229 1.168249 1.695085 1.198009 1.088741 1.046986 1.125178 1.329205 1.044004 1.181622 1.303511 1.074761 1.195253 1.038449 1.591586 1.038220 0.957255 1.144283 1.532539 1.374958 1.093147 1.248624 1.240195 1.177730 1.257501 1.136588 1.153654 1.260637 1.203056 1.164806 1.187413 1.215690 1.325961 1.195147 1.456875 1.313751 1.299622 1.421139 1.597653 1.518756 1.374092 1.539622 2.304685 1.702279 1.411806 1.388114 1.678634 1.263504 1.691325 1.571474 1.114355 1.392185 1.099910 1.872243 1.056133 1.415219 1.420375 1.751309 1.501680 1.616112 1.554263 1.328143 1.968471 1.769651 1.592550 1.670215 1.766587 1.847817 1.538130 1.848803 2.211124 1.895842 2.159926 2.096406 2.089392 2.306313 1.941492 2.179958 2.083225 2.258715 1.945876 2.242889 2.331877 2.439223 2.667740 2.724459 2.060757 2.322442 1.985142 1.538827 1.938236 1.982246 1.230342 1.335472 2.161702 2.157213 2.243966 2.118392 2.065912 2.063349 2.435864 2.419019 2.314055 2.110551 2.819647 2.861452 2.756867 2.969238 2.843928 2.311161 2.969564 2.841150 2.932870 2.995312 3.114971 3.018220 2.508424 3.132950 3.120984 3.024842 2.569478 3.061029 3.038468 3.002248 2.933008 2.826169 2.672829 2.672475 2.614362 2.673849 2.552256 2.682175 2.703909 2.623078 2.649696 2.700694 2.686476 2.709590 2.594520 2.694890 2.577178 2.622327 2.627725 2.596626 2.699454 2.634750 2.786289 2.723352 3.008021 2.824538 3.182852 2.882922 2.953894 2.898722 2.914116 2.894742 2.950886 4.418836 3.125850 4.928876 57.416193 57.416602 57.415537 57.414780 57.413608 57.410885 57.406279 57.399333 57.397486 57.390867 57.386382 57.380168 57.375979 57.373195 57.373752 57.373057 80.102749 80.048499 105.851477 105.846755 8.841352291225D+02 PT4866S Fri Nov 3 05:06:57 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13251 0.85919 0.96465 0.93011 1.14670 1.27644 0.96120 0.34511 0.46601 0.31650 1.13255 0.85906 0.97751 0.90198 0.98995 1.03689 1.34203 0.24691 0.32528 0.47850 1.15958 0.83055 0.87945 0.62724 1.04172 1.11059 0.81799 0.20663 0.28339 0.05529 1.16005 0.82997 0.93734 0.73426 0.93207 0.85844 1.04343 0.09074 0.14093 0.20656 1.17429 0.81419 0.72383 0.61179 0.86762 0.87932 0.91433 0.05126 0.14176 0.21801 1.17429 0.81419 0.72379 0.61217 0.86742 0.87932 0.91455 0.05118 0.14129 0.21805 1.17429 0.81419 0.72384 0.61193 0.86761 0.87930 0.91437 0.05176 0.14196 0.21854 1.17429 0.81419 0.72380 0.61220 0.86737 0.87938 0.91459 0.05119 0.14150 0.21749 1.17429 0.81419 0.72366 0.61331 0.86741 0.87935 0.91451 0.04844 0.14166 0.21445 1.17429 0.81420 0.72378 0.61275 0.86689 0.87947 0.91523 0.05081 0.14049 0.21800 1.17428 0.81419 0.72382 0.61231 0.86785 0.88024 0.91500 0.05277 0.14548 0.21535 1.17429 0.81420 0.72382 0.61294 0.86670 0.87967 0.91545 0.05032 0.14117 0.21656 1.17431 0.81417 0.72454 0.62219 0.86600 0.87735 0.91485 0.04616 0.13765 0.21435 1.17429 0.81420 0.72390 0.61503 0.86385 0.87977 0.91811 0.04598 0.13733 0.21968 1.17434 0.81417 0.72495 0.53752 0.86180 0.87231 0.87459 0.01561 0.06711 0.06804 1.17428 0.81422 0.72317 0.61709 0.86384 0.88239 0.91849 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.398416 -0.290651 -0.012427 0.066230 -0.396398 -0.396259 -0.397793 -0.396002 -0.391265 -0.395921 -0.401289 -0.395103 -0.391564 -0.392154 -0.010439 -0.383005 -0.376733 -0.726224 -0.736029 -0.333687 0.198514 0.199043 0.199204 0.198895 0.198909 0.198631 0.199119 0.198768 0.196463 0.198435 0.199721 0.200258 0.195396 0.202836 0.199826 0.200391 0.194602 0.194293 0.203376 0.204664 0.189605 0.201123 0.202912 0.227574 0.221915 0.208673 0.215043 0.220748 0.210893 0.214231 0.216848 0.238204 0.235432 0.370585 0.00000 -9.91403 -9.90685 -9.89796 -9.89534 -9.89326 -9.88993 -9.88785 -9.88626 -9.88523 -9.88441 -9.88393 -9.88287 -9.88202 -9.87570 -9.87528 -1.07840 -0.98155 -0.84986 -0.74921 -0.73334 -0.72735 -0.71423 -0.69620 -0.67367 -0.64701 -0.61723 -0.60610 -0.58706 -0.56621 -0.54964 -0.52977 -0.51834 -0.51090 -0.50768 -0.49007 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2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13258 0.85910 0.96912 0.94846 1.17635 1.16219 1.01946 0.36414 0.39182 0.35240 1.13274 0.85896 0.98356 0.94571 1.00890 1.01818 1.26802 0.32011 0.34339 0.47017 1.15959 0.83060 0.87766 0.64735 1.02593 1.04457 0.87619 0.16566 0.27739 0.09454 1.16047 0.82963 0.95960 0.83462 0.82368 0.89818 0.97366 0.07287 0.18407 0.19230 1.17431 0.81421 0.72339 0.61931 0.85922 0.87759 0.91417 0.05004 0.14334 0.21138 1.17431 0.81421 0.72338 0.61949 0.85909 0.87755 0.91441 0.04967 0.14307 0.21083 1.17431 0.81421 0.72340 0.61928 0.85941 0.87748 0.91406 0.05038 0.14399 0.20962 1.17431 0.81421 0.72337 0.61966 0.85899 0.87768 0.91449 0.04998 0.14311 0.21112 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0.29208 0.51391 0.29188 0.51387 0.29313 0.51394 0.29271 0.51389 0.29188 0.51391 0.29176 0.51391 0.29428 0.51378 0.29315 0.51383 0.29080 0.51383 0.29084 0.51352 0.29809 0.51543 0.28150 0.51381 0.29058 0.51379 0.29061 0.51420 0.29718 0.51288 0.29932 0.51354 0.28619 0.51362 0.28625 0.51651 0.29183 0.51323 0.28822 0.51346 0.28703 0.51214 0.27170 0.51129 0.25553 0.50991 0.28708 0.51129 0.27879 0.51321 0.26465 0.51015 0.28431 0.51138 0.27718 0.51167 0.27610 0.50716 0.24801 0.50912 0.25233 0.44591 0.18149 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.375615 -0.349736 0.000521 0.070921 -0.386959 -0.386007 -0.386140 -0.386902 -0.384006 -0.386022 -0.392747 -0.385890 -0.375828 -0.384197 -0.021826 -0.375601 -0.370013 -0.716392 -0.716059 -0.336627 0.193865 0.193757 0.194021 0.194204 0.192998 0.193349 0.194231 0.194327 0.191804 0.193074 0.195369 0.195322 0.188387 0.203067 0.195616 0.195597 0.188620 0.187798 0.200270 0.200130 0.191660 0.198548 0.199507 0.216151 0.233185 0.203014 0.209924 0.222146 0.205540 0.211442 0.212222 0.244836 0.238542 0.372603 0.00000 1.60864654e+00 5.15689348e-01 -4.62561655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0888 1.3108 -1.1757 4.4518 -194.2505 -127.5643 -129.5646 -11.7557 13.1009 1.2368 -43.7907 22.8955 20.8952 -11.7557 13.1009 1.2368 647.9607 11.4360 -18.8710 -59.8683 96.6331 -174.6104 -10.6341 7.9846 -8.1656 -9.3581 -46197.3445 -553.5546 -408.5121 -1165.7592 1890.6679 -118.6753 38.0715 128.0249 35.9157 -6122.5269 -6425.9625 -147.3865 202.0616 57.2524 -41.1989 0 -888.759302 3.891E-9 1.822E-5 -32.5573083,17.0222478,15.5350604,-8.7400592,9.7401765,0.9195236 C01 [X(C16H34N2O2)] 1.6086465 0.5156893 -0.4625617 @ 0.000037650 0.000041002 0.000026242 -0.000030697 -0.000013163 -0.000002051 -0.000114989 -0.000039479 0.000089865 0.000101142 0.000013322 -0.000115469 -0.000000096 -0.000000008 0.000000228 0.000000383 -0.000000450 0.000000869 0.000000210 -0.000001073 0.000001711 -0.000000287 -0.000000040 -0.000000311 0.000000559 -0.000000438 0.000001681 0.000000426 0.000000274 0.000000253 0.000000445 -0.000000526 0.000000508 -0.000000059 -0.000000205 -0.000001378 0.000000482 -0.000000563 -0.000001319 -0.000000444 0.000002101 -0.000000826 0.000000336 -0.000003071 0.000004548 -0.000002176 -0.000004937 -0.000001668 0.000001212 0.000011249 -0.000002670 -0.000000389 0.000008490 -0.000003683 -0.000002436 0.000000701 0.000004422 0.000021431 0.000014861 -0.000019744 0.000000223 -0.000001431 -0.000000860 0.000000058 0.000000518 -0.000001898 -0.000000488 0.000001368 0.000000319 0.000000334 -0.000001137 0.000001318 -0.000000292 0.000001184 0.000000879 0.000000204 -0.000001343 0.000001906 -0.000000096 0.000000919 -0.000002400 0.000000457 -0.000001232 -0.000001258 0.000000330 -0.000002094 -0.000000373 -0.000000086 0.000000689 -0.000001460 0.000000195 -0.000000724 0.000000862 -0.000000305 0.000001403 -0.000000102 0.000000655 -0.000001420 0.000003401 0.000001172 -0.000001839 0.000003702 0.000000493 -0.000000982 -0.000001515 -0.000000250 0.000001186 -0.000002829 0.000000218 -0.000000354 0.000000327 -0.000000520 -0.000000585 -0.000000627 0.000000466 -0.000000761 0.000000603 0.000000010 0.000001263 -0.000000226 -0.000000085 -0.000001655 0.000004012 0.000001102 0.000000088 -0.000001685 0.000000262 0.000002054 -0.000003587 -0.000002157 -0.000000497 0.000000076 -0.000001290 -0.000001860 0.000000725 -0.000000569 -0.000000076 0.000001877 -0.000001651 -0.000001425 0.000004964 -0.000003280 -0.000001126 0.000006415 0.000001124 -0.000001186 -0.000000752 0.000002480 -0.000000818 0.000001691 0.000002090 -0.000003930 0.000000128 0.000005763 0.000001368 -0.000003209 -0.000001409 -0.000002586 -0.000001932 -0.000017862 -0.000011025 0.000010297 252.18339999999984 AuxInfo=1/0/N:18,19,8,6,10,5,12,7,14,9,16,11,17,13,20,15,4,3,2,1/E:(1,2)/CRV:17.2,19.1/rA:54OO1NN2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s15;s15;s3s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000198810 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C16H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:18,19,8,6,10,5,12,7,14,9,16,11,17,13,20,15,4,3,2,1/E:(1,2)/CRV:17.2,19.1/rA:54OO1NN2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s15;s15;s3s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16881.inp" -scrdir="/scratch/" chk=000198810-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 000198810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000051 0.071478 0.023457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.741615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.7992157416 268 616 268 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C16H34N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,19,8,6,10,5,12,7,14,9,16,11,17,13,20,15,4,3,2,1/E:(1,2)/CRV:17.2,19.1/rA:54OO1NN2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s15;s15;s3s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2633178 0.0361207 0.0359759 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= 17766 NPrTT= 87258 LenC2= 11263 LenP2D= 34539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.05D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 225 225 226 227 229 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -888.136137966160 -888.297852872207 -0.161714906046 -888.305876042041 -0.008023169835 -887.485977416755 0.819898625286 -888.727752074270 -1.241774657515 -888.743157383253 -0.015405308983 -888.758333925846 -0.015176542593 -888.758653537454 -0.000319611608 -888.758854480709 -0.000200943256 -888.759347455432 -0.000492974723 -888.759333897403 0.000013558029 -888.759347649604 -0.000013752201 -888.759348353690 -0.000000704086 -888.759348458454 -0.000000104764 -888.759348471956 -0.000000013502 -888.759348472671 -0.000000000715 -888.759348472716 -0.000000000045 -888.759348472727 -0.000000000011 -888.759348473 18 8.841350048379e+02 -4.821064649367e+03 1.671371080315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659423305. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.85D+02 1.04D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.76D+02 6.34D+00. 162 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.22D+00 1.88D-01. 160 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.52D-04 1.71D-03. 63 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.24D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.27D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.05D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 715 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.860 -13.376 166.302 4.613 0.675 166.691 359.377 -44.374 289.693 27.679 -10.008 325.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3496.900S Fri Nov 3 05:21:45 2017 -18.83069 -18.78386 -14.12901 -14.11700 -9.96759 -9.91403 -9.90686 -9.89796 -9.89535 -9.89326 -9.88993 -9.88785 -9.88627 -9.88523 -9.88442 -9.88394 -9.88287 -9.88203 -9.87570 -9.87529 -1.07840 -0.98155 -0.84986 -0.74921 -0.73334 -0.72735 -0.71423 -0.69620 -0.67367 -0.64701 -0.61723 -0.60611 -0.58706 -0.56621 -0.54964 -0.52977 -0.51834 -0.51090 -0.50768 -0.49007 -0.48957 -0.46720 -0.44761 -0.43723 -0.42790 -0.41822 -0.40648 -0.39379 -0.38605 -0.38398 -0.38161 -0.37728 -0.37192 -0.36889 -0.35768 -0.35019 -0.34834 -0.33678 -0.33101 -0.32898 -0.32347 -0.31932 -0.31802 -0.31123 -0.30834 -0.30227 -0.29926 -0.29592 -0.28916 -0.28537 -0.28073 -0.27759 -0.27487 -0.27447 -0.27110 -0.26764 -0.26691 -0.24810 -0.21934 -0.21525 -0.09473 -0.00882 0.06934 0.07334 0.07808 0.08346 0.08393 0.08750 0.08935 0.09784 0.10306 0.10638 0.11027 0.11818 0.11913 0.12531 0.12594 0.13291 0.13773 0.14364 0.14629 0.14783 0.14944 0.15161 0.15750 0.15920 0.16310 0.16711 0.16903 0.17241 0.17991 0.18078 0.18573 0.18595 0.18948 0.19224 0.19375 0.19625 0.19765 0.20273 0.20477 0.20937 0.21386 0.21882 0.22030 0.22665 0.23245 0.23578 0.24038 0.24579 0.25213 0.25382 0.25744 0.27197 0.27622 0.28007 0.28185 0.29253 0.29662 0.30133 0.30455 0.30642 0.30850 0.31283 0.31896 0.32664 0.33498 0.34199 0.34408 0.34831 0.35320 0.35658 0.37485 0.37715 0.37873 0.38456 0.39740 0.40149 0.40779 0.42158 0.42637 0.43929 0.44274 0.44861 0.45422 0.46388 0.47182 0.47455 0.48601 0.49450 0.49689 0.50090 0.50927 0.51502 0.52221 0.52902 0.53517 0.54574 0.54653 0.55692 0.56041 0.56713 0.58485 0.59770 0.60474 0.64529 0.66296 0.69382 0.72218 0.73038 0.76134 0.76971 0.81874 0.83656 0.84018 0.86082 0.87634 0.88425 0.91427 0.92535 0.93425 0.94373 0.95567 0.95745 0.96073 0.96466 0.98011 0.98453 0.99043 0.99751 1.01034 1.01769 1.02607 1.03481 1.04457 1.05348 1.06875 1.08680 1.08875 1.10701 1.11363 1.11973 1.13349 1.13484 1.14342 1.15772 1.16326 1.16410 1.16649 1.17478 1.17751 1.18683 1.19276 1.21108 1.22392 1.24993 1.27181 1.27422 1.29993 1.32185 1.35822 1.36178 1.40735 1.45993 1.51805 1.56418 1.57781 1.64124 22.46483 22.49820 22.53350 22.55700 22.57811 22.59967 22.62130 22.63978 22.64167 22.65542 22.66754 22.67691 22.68498 22.69125 22.69484 22.69820 31.27323 31.40257 41.44704 41.46772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.375635 -0.349741 0.000571 0.070902 -0.386926 -0.385984 -0.386123 -0.386872 -0.383998 -0.386000 -0.392685 -0.385861 -0.375829 -0.384179 -0.021860 -0.375614 -0.370018 -0.716542 -0.715978 -0.336564 0.193848 0.193743 0.194006 0.194193 0.192983 0.193340 0.194219 0.194311 0.191790 0.193068 0.195359 0.195308 0.188379 0.203050 0.195601 0.195585 0.188611 0.187803 0.200263 0.200116 0.191669 0.198541 0.199508 0.216136 0.233190 0.203060 0.209958 0.222190 0.205525 0.211420 0.212212 0.244835 0.238513 0.372599 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 O O N N C C C C C C C C C C C C C C C C -0.003035 -0.349741 0.000571 0.070902 0.000665 0.002215 0.000200 0.001658 0.000859 0.004666 -0.001255 0.005326 0.000586 0.016200 0.169810 0.022435 0.079309 -0.081333 -0.086821 0.146784 0.00000 1.61659658e+00 -6.27887725e-01 2.45245585e-01 2.78859511e+02 -1.33756619e+01 1.66301849e+02 4.61254947e+00 6.75189190e-01 1.66691286e+02 -0.0019 -0.0004 0.0013 2.8741 7.4629 12.5937 18.8886 21.8108 27.0618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4574 18.8064 25.7215 30.5606 41.0753 52.1367 56.1122 67.7157 80.8350 82.8051 101.1938 110.8585 114.6743 119.5493 133.2478 140.3505 147.1965 159.6316 162.9870 175.8439 213.4188 228.1378 237.5369 251.3299 285.9692 306.4097 325.8335 348.4159 378.4021 391.9368 415.4987 450.3257 457.5490 478.7158 504.4119 505.6545 697.3367 713.3262 720.7027 722.4447 726.3751 733.9251 746.0190 765.8255 794.8631 812.8747 819.5068 841.9725 884.2423 910.8947 925.2710 941.0082 953.2677 972.2569 979.0812 982.0025 1002.0083 1010.5027 1014.6982 1028.9202 1040.2189 1045.0413 1056.5949 1064.2968 1074.7249 1079.5962 1082.1527 1082.6523 1099.9393 1138.7928 1163.4369 1175.6879 1177.6421 1182.3477 1200.3005 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