Gaussian 09 GINC-KIMIK2125 CBGUSER 000046087 EM64L-G09RevD.01 14-May-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 224.17329999999987 2 1 AuxInfo=1/0/N:18,11,12,13,14,16,17,15,5,6,7,9,10,4,8,3,2,1/E:(2,3,4)(6,7)(9,10,11)/CRV:16.4,17.4/rA:54ON4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s1s4;s3;s1s9;s5;s6;s7;s8;s3;s3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31719.inp" -scrdir="/scratch/" chk=000046087.chk nprocshared=8 mem=31GB #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 000046087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 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 8 10 4 5 6 7 9 15 16 17 8 19 20 11 21 22 12 23 24 13 25 26 14 27 10 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 18 44 45 46 47 48 49 50 51 52 53 54 1.421 1.4214 1.4841 1.5349 1.535 1.5349 1.522 1.522 1.5219 1.5218 1.5252 1.0943 1.0942 1.513 1.0927 1.0948 1.513 1.0938 1.089 1.513 1.0931 1.0917 1.5231 1.0902 1.516 1.0955 1.0969 1.0933 1.0926 1.0977 1.092 1.0921 1.0975 1.0939 1.09 1.0984 1.0916 1.0917 1.0956 1.0936 1.0948 1.5132 1.0959 1.0958 1.0945 1.0936 1.0956 1.0931 1.0945 1.0938 1.0929 1.0928 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 8 4 4 4 5 5 6 9 9 9 15 15 16 2 2 2 8 8 19 2 2 2 11 11 21 2 2 2 12 12 23 2 2 2 13 13 25 1 1 1 4 4 14 3 3 3 10 10 28 1 1 1 9 9 30 5 5 5 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 3 3 3 18 18 44 3 3 3 46 46 47 3 3 3 49 49 50 15 15 15 52 52 53 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 5 6 7 6 7 7 15 16 17 16 17 17 8 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 4 14 27 14 27 27 10 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 111.5303 110.8081 110.7931 110.8037 108.1073 108.1065 108.1122 109.4787 109.4719 109.4642 109.4616 109.4759 109.475 111.0748 107.6745 110.4912 106.9137 113.0147 107.3958 109.2197 111.0668 107.8709 113.836 107.0962 107.4965 109.225 108.5473 110.7453 105.8056 115.3745 106.8143 109.2273 110.261 109.3656 113.674 106.1649 107.9994 108.61 109.576 109.5637 114.2405 111.2134 103.5086 109.2741 109.9304 108.5852 110.6306 109.8901 108.4982 109.561 106.5678 109.531 111.7066 110.2696 109.121 107.8405 114.1707 114.2273 105.1431 105.0932 109.5375 107.8492 112.8351 116.3734 104.9637 105.4591 108.4884 107.3219 114.724 114.8228 104.4922 104.4436 109.9304 110.5061 112.4198 111.0035 106.7771 108.4636 107.4799 109.222 107.9565 108.1223 111.4038 111.0584 108.9714 109.0128 110.7434 107.5461 112.6003 109.0861 107.7083 110.2217 108.5142 109.0636 111.0033 108.9185 109.0876 113.4859 113.6892 108.308 109.2613 105.7121 105.7819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 15 15 15 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 9 9 9 15 15 15 17 17 17 9 9 9 15 15 15 16 16 16 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 44 44 44 45 45 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 8 8 8 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 4 14 27 9 30 31 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 10 28 29 10 28 29 10 28 29 18 44 45 18 44 45 18 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 1 14 27 1 14 27 1 14 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 30 31 1 30 31 1 30 31 52 53 54 52 53 54 52 53 54 154.5803 -80.0012 32.9213 179.9972 -58.9909 58.9233 177.7201 -65.5344 51.4701 57.7231 174.4686 -68.5269 -62.2771 54.4685 171.4729 61.6008 -172.0349 -54.4724 -176.8106 -50.4463 67.1162 -60.0004 66.3639 -176.0736 58.4031 173.3177 -69.7231 -63.1948 51.7198 168.679 179.9987 -65.0867 51.8725 -178.415 -52.8205 65.7922 -56.8111 68.7834 -172.6039 59.9959 -174.4096 -55.7969 -161.2481 77.1619 -41.3915 -41.2549 -162.8449 78.6017 78.7459 -42.8441 -161.3975 -59.9979 61.2855 179.0375 -179.9974 -58.714 59.038 60.001 -178.7156 -60.9636 -51.5461 72.8668 -169.6896 68.4576 -167.1295 -49.6859 -171.5403 -47.1274 70.3162 46.2502 167.9969 -73.2788 -73.7576 47.9891 166.7134 166.2491 -72.0042 46.7201 -78.1309 159.2298 42.5138 164.6583 42.019 -74.697 46.7096 -75.9297 167.3543 -178.1372 65.4239 -61.7273 57.0991 -59.3398 173.509 -61.5707 -178.0096 54.8391 -175.2584 69.2788 -57.0797 68.0731 -47.3897 -173.7482 -49.7665 -165.2293 68.4122 -179.3865 65.0062 -63.7835 57.0153 -58.592 172.6184 -61.5639 -177.1712 54.0391 -55.4513 63.7371 -175.8348 66.6606 -174.151 -53.7229 -172.2554 -53.0671 67.3611 -178.4373 63.7129 -57.8109 -57.2715 -175.1214 63.3548 62.5126 -55.3373 -176.8611 -63.8948 61.7961 179.0545 176.9385 -57.3706 59.8879 55.2642 -179.045 -61.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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= 16290 NPrTT= 79092 LenC2= 14658 LenP2D= 45476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.34D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00176 0.00212 0.00268 0.00314 0.00365 0.00403 0.00420 0.00472 0.00511 0.00589 0.00597 0.00639 0.00689 0.00950 0.01107 0.01443 0.03438 0.03485 0.03567 0.03602 0.03815 0.04272 0.04541 0.04622 0.04786 0.04802 0.04824 0.04834 0.04879 0.04888 0.05017 0.05124 0.05150 0.05202 0.05209 0.05282 0.05359 0.05533 0.05637 0.05649 0.05683 0.05753 0.05790 0.05852 0.05897 0.05932 0.05994 0.06008 0.06041 0.06104 0.06273 0.06500 0.07616 0.08634 0.08767 0.08811 0.08917 0.09127 0.09512 0.11012 0.12264 0.12488 0.12528 0.12566 0.12637 0.12842 0.13227 0.13954 0.14951 0.15088 0.15481 0.15520 0.15741 0.15843 0.15915 0.15981 0.15984 0.15999 0.16000 0.16002 0.16006 0.16011 0.16021 0.16039 0.16062 0.16072 0.16102 0.16126 0.16198 0.16336 0.16372 0.17478 0.18623 0.20624 0.21233 0.22031 0.23421 0.24253 0.24463 0.25741 0.27511 0.28873 0.29212 0.29378 0.29866 0.29951 0.30120 0.30365 0.30578 0.30837 0.31031 0.31207 0.31399 0.31786 0.32574 0.33451 0.33856 0.33937 0.33946 0.34030 0.34066 0.34122 0.34161 0.34170 0.34193 0.34205 0.34229 0.34265 0.34300 0.34305 0.34343 0.34355 0.34377 0.34412 0.34425 0.34439 0.34461 0.34493 0.34512 0.34531 0.34546 0.34577 0.34605 0.34620 0.34694 0.34763 0.34856 0.34883 0.34955 0.35093 0.35149 0.36696 0.41610 0.42414 0.45313 RFO step: Lambda=-1.91321417D-08. 1 2 0.00076464 0.00000032 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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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0.00039 0.00037 0.00022 0.00013 0.00022 0.00024 0.00016 0.00024 0.00028 0.00019 0.00028 -0.00022 -0.00026 -0.00021 -0.00018 -0.00022 -0.00017 -0.00014 -0.00018 -0.00012 0.00015 0.00015 0.00015 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 2.82516 2.77872 2.92199 2.95042 2.93828 2.94220 2.91483 2.96177 2.89293 2.89133 2.91533 2.08077 2.08364 2.89780 2.08329 2.08240 2.89644 2.08255 2.08203 2.89919 2.08418 2.08448 2.91525 2.09808 2.91368 2.08172 2.08471 2.09646 2.09263 2.08748 2.08234 2.08398 2.08802 2.08211 2.08233 2.08747 2.08180 2.08312 2.08700 2.08366 2.08681 2.89188 2.08657 2.08597 2.08028 2.07797 2.07986 2.07658 2.07999 2.07772 2.08308 2.08345 2.08736 2.00109 1.87814 1.95239 1.90825 1.90002 1.93207 1.89333 1.90177 1.93060 1.94249 1.87086 1.91235 1.90435 2.08156 1.83689 1.86842 1.88542 1.89611 1.88764 2.02376 1.84278 1.84576 1.93669 1.92334 1.88416 2.02168 1.84312 1.84097 1.92578 1.92369 1.90328 2.02353 1.85302 1.84725 1.93083 1.91483 1.88826 1.85963 1.96380 1.88814 1.89307 1.95910 1.90100 2.01008 1.87214 1.86460 1.89211 1.92552 1.89614 1.81016 1.92520 1.92429 1.95691 1.94532 1.90086 1.87120 1.98267 1.98263 1.86157 1.85476 1.90231 1.87195 1.98028 1.96614 1.85498 1.87014 1.91312 1.87345 1.97907 1.98080 1.86235 1.85967 1.90068 1.94573 1.95213 1.92349 1.89500 1.88911 1.85508 2.01732 1.84127 1.83536 1.94113 1.93235 1.88868 1.90613 1.91699 1.89876 1.92401 1.91297 1.90478 1.91308 1.89716 1.91457 1.91539 1.91765 1.90583 1.97673 1.98038 1.87130 1.90969 1.85763 1.85977 -3.04954 -0.97709 1.12379 -3.00136 -0.90276 1.19729 -3.10023 -0.98210 1.02368 1.09679 -3.06826 -1.06249 -1.00077 1.11735 3.12313 1.15336 -2.97806 -0.98350 -3.01063 -0.85885 1.13570 -0.93098 1.22079 -3.06784 1.09154 -3.05499 -1.04083 -0.98170 1.15495 -3.11407 -3.08538 -0.94872 1.06544 -2.96565 -0.81374 1.19062 -0.89953 1.25238 -3.02644 1.18415 -2.94713 -0.94276 -2.99798 1.17753 -0.85304 -0.94560 -3.05327 1.19935 1.17448 -0.93319 -2.96376 -1.06591 1.08625 3.08076 3.12747 -1.00356 0.99095 1.06317 -3.06786 -1.07334 -0.97347 1.13850 -3.06084 1.09779 -3.07344 -0.98959 -3.11592 -1.00395 1.07990 0.90139 2.99486 -1.20559 -1.20312 0.89035 2.97308 3.03670 -1.15301 0.92972 -1.37255 2.79249 0.69124 2.81697 0.69883 -1.40242 0.77317 -1.34497 2.83697 3.10392 1.05191 -1.13567 1.00208 -1.04993 3.04567 -1.08392 -3.13593 0.95968 -3.11467 1.12551 -1.06112 1.07623 -0.96677 3.12978 -1.02683 -3.06982 1.02672 3.14033 1.08797 -1.09280 1.02968 -1.02268 3.07973 -1.05227 -3.10463 0.99778 -1.03642 1.08900 -3.13457 1.01632 -3.14144 -1.08183 -3.12988 -1.00446 1.05516 -2.92341 1.28283 -0.85332 -0.82667 -2.90362 1.24342 1.24766 -0.82928 -2.96543 -1.07965 1.11118 -3.12347 3.10491 -0.98744 1.06109 1.00440 -3.08795 -1.03942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.003202 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.148932e-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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 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 8 10 4 5 6 7 9 15 16 17 8 19 20 11 21 22 12 23 24 13 25 26 14 27 10 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 18 44 45 46 47 48 49 50 51 52 53 54 1.495 1.4705 1.5463 1.5613 1.5549 1.5569 1.5424 1.5673 1.5309 1.53 1.5427 1.1011 1.1026 1.5334 1.1024 1.102 1.5327 1.102 1.1018 1.5342 1.1029 1.1031 1.5427 1.1103 1.5419 1.1016 1.1032 1.1094 1.1074 1.1047 1.1019 1.1028 1.1049 1.1018 1.1019 1.1046 1.1016 1.1023 1.1044 1.1026 1.1043 1.5303 1.1042 1.1039 1.1008 1.0996 1.1006 1.0989 1.1007 1.0995 1.1023 1.1025 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 8 4 4 4 5 5 6 9 9 9 15 15 16 2 2 2 8 8 19 2 2 2 11 11 21 2 2 2 12 12 23 2 2 2 13 13 25 1 1 1 4 4 14 3 3 3 10 10 28 1 1 1 9 9 30 5 5 5 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 3 3 3 18 18 44 3 3 3 46 46 47 3 3 3 49 49 50 15 15 15 52 52 53 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 5 6 7 6 7 7 15 16 17 16 17 17 8 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 4 14 27 14 27 27 10 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 114.6541 107.6047 111.8638 109.3364 108.8622 110.7001 108.4831 108.9591 110.6163 111.2981 107.1924 109.5692 109.1128 119.2645 105.247 107.0513 108.0305 108.6397 108.1502 115.9526 105.5843 105.7539 110.9654 110.1982 107.9542 115.8349 105.6026 105.4796 110.3348 110.2218 109.0509 115.938 106.1695 105.8398 110.6286 109.7126 108.1905 106.5442 112.5248 108.1824 108.465 112.2473 108.918 115.1713 107.2633 106.835 108.4085 110.3259 108.6387 103.7121 110.3043 110.2539 112.1247 111.4593 108.9123 107.2108 113.6003 113.5953 106.66 106.2708 108.9945 107.2533 113.4614 112.6571 106.2841 107.1469 109.6125 107.3413 113.3924 113.4908 106.7046 106.5521 108.9003 111.4888 111.8531 110.2011 108.5729 108.2381 106.2858 115.5817 105.4962 105.1594 111.2172 110.7195 108.2126 109.2134 109.8359 108.7923 110.2381 109.6003 109.1384 109.6153 108.7005 109.7004 109.7434 109.8696 109.1917 113.2594 113.4687 107.2157 109.4156 106.4346 106.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 15 15 15 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 9 9 9 15 15 15 17 17 17 9 9 9 15 15 15 16 16 16 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 4 4 4 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 44 44 44 45 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 8 8 8 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 4 14 27 9 30 31 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 10 28 29 10 28 29 10 28 29 18 44 45 18 44 45 18 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 1 14 27 1 14 27 1 14 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 30 31 1 30 31 1 30 31 52 53 54 52 53 54 52 53 -174.7547 -56.0115 64.3629 -171.9984 -51.7575 68.5672 -177.6209 -56.2557 58.6623 62.855 -175.7798 -60.8618 -57.3319 64.0332 178.9513 66.0912 -170.6193 -56.3395 -172.4909 -49.2014 65.0784 -53.3321 69.9573 -175.7629 62.5581 -175.0252 -59.6218 -56.2233 66.1933 -178.4033 -176.7574 -54.3407 61.0627 -169.9036 -46.6094 68.2333 -51.5282 71.7661 -173.3912 67.8591 -168.8466 -54.0039 -171.7825 67.4585 -48.8813 -54.1915 -174.9505 68.7097 67.2841 -53.4749 -169.8148 -61.0614 62.244 176.5207 179.2022 -57.4924 56.7844 60.9248 -175.7698 -61.4931 -55.8075 65.1997 -175.4003 62.8621 -176.1307 -56.7307 -178.5645 -57.5573 61.8427 51.6283 171.5781 -69.0927 -68.9467 51.003 170.3322 173.9763 -66.074 53.2552 -78.6437 159.9899 39.5992 161.3944 40.028 -80.3627 44.2954 -77.071 162.5383 177.8508 60.2792 -65.0605 57.4223 -60.1494 174.511 -62.0964 -179.668 54.9924 -178.4314 64.5124 -60.7747 61.6925 -55.3637 179.3492 -58.8038 -175.86 58.8528 179.9057 62.3141 -62.6338 58.9757 -58.6159 176.4362 -60.3129 -177.9045 57.1476 -59.3951 62.3872 -179.6103 58.2171 -180.0005 -61.998 -179.3447 -57.5624 60.4401 -167.4864 73.5157 -48.8799 -47.3543 -166.3523 71.2522 71.4937 -47.5042 -169.8997 -61.8682 63.6577 -178.9702 177.8933 -56.5808 60.7912 57.542 -176.9321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:18,11,12,13,14,16,17,15,5,6,7,9,10,4,8,3,2,1/E:(2,3,4)(6,7)(9,10,11)/CRV:16.4,17.4/rA:54ON4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s1s4;s3;s1s9;s5;s6;s7;s8;s3;s3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7452830 0.1780510 0.1715111 -10.19417 -10.19048 -10.18857 -10.18314 -10.17912 -10.17774 -10.17667 -10.17049 -10.11344 -10.10822 -10.10661 -10.10160 -10.10091 -1.21743 -1.18680 -1.16739 -0.98701 -0.95723 -0.95013 -0.94690 -0.94244 -0.92949 -0.90686 -0.87410 -0.86329 -0.83177 -0.82387 -0.80983 -0.78950 -0.78250 -0.75284 -0.73133 -0.72493 -0.72232 -0.72016 -0.70188 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0.41419 0.01657 -0.47235 0.48802 -0.60445 -0.02814 0.23698 0.24094 0.24747 -0.18610 -0.07204 -0.85534 0.13273 -0.26537 0.84933 -0.20725 -0.14193 -0.30286 0.11416 0.43283 -0.28208 -0.18444 -0.05271 -0.51721 0.20149 0.26382 0.32038 -0.10252 -0.10575 -0.73997 0.30039 0.25869 -0.25305 0.15126 -0.02963 0.48997 -0.39661 0.16585 0.50493 -1.22062 -0.30647 -0.56188 0.86249 -0.96944 -0.16321 -0.62640 0.21027 0.31865 -0.08853 -0.35347 0.12506 0.84432 0.05513 0.18461 -0.12669 0.63041 -1.77241 0.17350 -0.14367 -0.59162 0.12090 -0.23061 0.18530 -0.35712 -0.10508 -0.14011 -0.07373 -0.04593 0.04961 -0.07501 0.24230 -0.19518 -0.07046 0.16346 -0.04789 0.03531 0.02058 0.03127 -0.01501 0.01004 0.00329 0.00340 0.03070 0.01104 -0.15615 -0.03214 0.00006 -0.00127 -0.00025 -0.01655 -0.00018 0.00959 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 20 H 1S 2S 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 -4.4366 -1.1586 2.6632 5.3027 18.8615 -90.8190 -94.5247 0.0101 -5.3016 1.0145 74.3556 -35.3250 -39.0306 0.0101 -5.3016 1.0145 -151.5201 8.2530 9.3819 -5.0639 -36.1976 9.4884 -4.2997 -8.5833 -1.4440 -6.9562 -4245.5637 -1116.0097 -841.7624 48.1941 -83.8278 16.4765 -1.8140 -14.2442 -14.3371 -1137.7100 -1067.6617 -332.5276 15.0856 -0.0314 -3.8453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,11,12,13,14,16,17,15,5,6,7,9,10,4,8,3,2,1/E:(2,3,4)(6,7)(9,10,11)/CRV:16.4,17.4/rA:54ON4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s1s4;s3;s1s9;s5;s6;s7;s8;s3;s3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7066607 0.1570444 0.1476621 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= 243 243 244 245 245 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 16290 NPrTT= 79092 LenC2= 14324 LenP2D= 43882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -775.825603085157 -775.939457019254 -0.113853934098 -776.227349575767 -0.287892556513 -776.241735003575 -0.014385427808 -776.246975426348 -0.005240422774 -776.247051256436 -0.000075830088 -776.247073329654 -0.000022073218 -776.246874776749 0.000198552905 -776.246875573273 -0.000000796525 -776.246875619868 -0.000000046595 -776.246875780187 -0.000000160319 -776.246875787981 -0.000000007794 -776.246875788304 -0.000000000323 -776.246875788280 0.000000000024 -776.246875788298 -0.000000000018 -776.246875788 15 7.734681906417e+02 -4.926102777779e+03 1.795663609357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429091. IVT= 212698 IEndB= 212698 NGot= 4160749568 MDV= 3652417490 LenX= 3652417490 LenY= 3652353545 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74550765e+00 -4.55821896e-01 1.04776692e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 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 1 1 -0.016332966 -0.016805612 -0.029574728 -0.000441946 -0.024437447 0.014418897 0.005528522 0.006641605 0.005953946 -0.004783115 0.024640065 0.004751649 0.005499008 0.018684315 -0.012824681 0.010223188 -0.010547474 -0.016312128 -0.003891815 -0.014652993 0.003980125 0.008289863 0.025981955 0.000495457 0.008590450 -0.001668382 -0.000660085 -0.000760955 0.004213818 0.000621065 0.020944116 -0.005853839 -0.001809618 -0.014481720 -0.011205949 -0.010909799 0.012454738 -0.000895784 0.023930983 0.007579436 0.008532418 -0.010759975 -0.003530703 -0.000003191 -0.008483913 -0.013045420 -0.003749969 0.004748507 -0.000368519 0.004529026 0.004974247 -0.010580637 -0.010695903 -0.008791111 0.003694389 0.002329405 0.000134411 -0.002886939 -0.000235067 -0.002796015 -0.001993806 -0.002115659 0.004201733 -0.004792092 -0.001513741 -0.003859423 0.005513161 -0.001386984 0.005123514 -0.003618722 0.006264956 0.000978510 0.003578810 0.002101463 -0.001712849 -0.006521608 0.004911276 -0.001461409 0.003827060 -0.008272739 0.013133596 -0.000918464 0.001665195 -0.001393692 -0.000388719 -0.004847618 -0.000871714 -0.001021502 -0.004066841 0.011178100 -0.005083371 0.009383278 0.005423639 0.004333525 -0.001536831 -0.002519939 0.001743245 0.001018134 0.005720621 -0.001892972 0.004746220 -0.002045384 -0.004261542 -0.004131132 -0.001254531 0.004317684 -0.002906224 -0.001235251 -0.002638513 0.005269886 0.000633334 0.001200903 0.000874500 0.005610174 0.004229044 -0.002261299 -0.002645070 -0.003563371 -0.003140967 -0.002393970 0.001292719 0.002476638 -0.005657301 -0.003895473 0.000789478 0.004910481 0.003380392 0.004815699 0.002576914 0.002946388 -0.003852447 0.001904014 -0.002632275 0.000305032 0.004163456 0.002493629 -0.002312972 0.001810398 0.002838352 0.000566345 0.000972695 -0.003165436 -0.001507489 0.002811440 -0.002035641 0.000035442 -0.002127116 -0.004154332 0.000950272 0.000644457 0.001451740 0.003325925 0.002183695 -0.003283269 0.003878414 -0.000484428 0.003994733 -0.000547823 -0.003773331 -0.002979255 -0.003778386 -0.001632599 0.029574728 0.007516924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.295054102759 -776.295063740292 -0.000009637532 -776.295063714409 0.000000025882 -776.295063770591 -0.000000056181 -776.295063772900 -0.000000002309 -776.295063773169 -0.000000000269 -776.295063773161 0.000000000008 -776.295063773 7 7.721074902975e+02 -4.798269369930e+03 1.733344253087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429091. IVT= 212698 IEndB= 212698 NGot= 4160749568 MDV= 3652417490 LenX= 3652417490 LenY= 3652353545 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= 31878 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 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 -19.007842 -14.366799 -14.340700 -10.197951 -10.196101 -10.195804 -10.185724 -10.180315 -10.178915 -10.177720 -10.171853 -10.167804 -10.166956 -10.114448 -10.108656 -10.106150 -10.103313 -10.101661 -1.175381 -1.161819 -1.135908 -0.969094 -0.939098 -0.931365 -0.929576 -0.925517 -0.914715 -0.893237 -0.862058 -0.851309 -0.819943 -0.810824 -0.796540 -0.779097 -0.770301 -0.738938 -0.715590 -0.704565 -0.702142 -0.699898 -0.686204 -0.673018 -0.664169 -0.660581 -0.644194 -0.639385 -0.621413 -0.617826 -0.616325 -0.607286 -0.604508 -0.598132 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0.209075 0.210068 0.221775 0.227651 0.230547 0.256667 0.259366 0.264424 0.279025 0.294470 0.304937 0.308818 0.323623 0.346916 0.377893 0.383874 0.453626 0.473693 0.481600 0.529139 0.533600 0.554198 0.596584 0.614674 0.625031 0.658616 0.672938 0.684595 0.687903 0.695071 0.703834 0.709957 0.715764 0.733800 0.752248 0.764752 0.769449 0.775552 0.785346 0.786991 0.807882 0.817332 0.828576 0.834646 0.840482 0.843680 0.854183 0.860622 0.865324 0.871633 0.886968 0.900643 0.904960 0.911140 0.931323 0.934367 0.936293 0.943751 0.955687 0.966873 0.972252 0.990690 1.006346 1.012713 1.028737 1.044735 1.051729 1.063529 1.070806 1.086459 1.107000 1.122373 1.130422 1.140227 1.185815 1.208272 1.315625 1.403863 1.567530 22.211284 22.236204 22.288830 22.314148 22.327036 22.333240 22.336570 22.356163 22.371942 22.404938 22.408436 22.412629 22.415377 22.425260 22.432797 31.206249 31.252171 41.309189 29.117853 22.050502 22.050160 15.960205 15.956880 15.958216 15.958127 15.955830 15.956000 15.955936 15.957925 15.957521 15.957752 15.956117 15.955569 15.956148 15.956055 15.956034 2.327790 1.874832 1.782893 1.477812 1.455655 1.478316 1.425246 1.425078 1.422866 1.477964 1.513250 1.456462 1.475157 1.338074 1.416633 1.426470 1.448086 1.424744 1.212973 1.200140 1.136767 1.190335 1.214561 1.319217 1.219066 1.221385 1.040037 1.002239 1.095039 1.171471 1.179195 1.205580 1.177641 1.190457 1.174261 1.157816 1.238855 1.231250 1.277049 1.360865 1.185676 1.162034 1.227317 1.198678 1.174769 1.243902 1.167198 1.150550 1.102320 1.204987 1.264151 1.193092 1.185831 1.962685 2.194196 1.954932 1.952477 1.717345 1.692657 1.654169 1.655641 1.446751 1.478509 1.535994 1.695997 1.312403 1.862945 1.469749 1.375622 1.296465 1.091998 1.499137 1.261761 1.044754 1.106424 1.274246 1.237281 1.161249 1.230881 1.273749 1.131607 1.245921 1.374124 1.248822 1.266772 1.234574 1.301131 1.266346 1.092957 1.235250 1.246107 1.626764 1.248519 1.153444 1.388764 1.200395 1.352356 1.256905 1.259469 1.452114 1.247453 1.430453 1.440186 1.368558 1.315423 1.338041 1.375960 1.399523 1.438055 1.338683 1.294427 1.390577 1.431785 1.524091 1.584550 1.558290 1.473224 1.570312 1.625823 1.644390 1.829345 1.681251 1.616767 1.792059 1.621110 1.347736 1.591686 1.574366 1.822286 1.750819 1.766585 1.833537 1.915950 1.643440 1.871598 1.587194 1.807190 1.851589 1.624774 1.862421 2.187006 1.726342 1.871076 2.079870 2.040261 2.031200 1.816827 1.933566 1.876008 1.897766 1.700237 1.718395 1.612148 2.313217 2.255553 2.274063 2.408006 2.467711 2.469748 2.761010 2.867162 2.594620 2.954036 2.962192 3.000437 2.959332 2.922919 3.034225 2.890890 2.967496 2.961334 3.003631 3.056686 2.963298 3.047645 2.930156 2.948925 2.731960 2.799049 2.634640 2.725087 2.569699 2.679635 2.652203 2.645721 2.643377 2.590850 2.636345 2.641478 2.672831 2.656736 2.593457 2.651647 2.620730 2.669694 2.645350 2.665502 2.672278 2.667674 2.880013 2.648018 2.788426 2.707700 2.749340 2.754970 2.847244 2.707870 2.839648 2.973715 2.769897 2.891326 2.833422 2.986092 4.199504 4.280547 5.102650 57.397151 57.397039 57.401333 57.412605 57.402683 57.409943 57.397629 57.412938 57.389133 57.382209 57.387973 57.383378 57.381985 57.385541 57.382060 80.069052 80.067663 105.844207 7.721074902975D+02 PT9917.100S 2017-05-14T13:47:52.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|20 H 1S|2S|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 1.13225 0.85943 0.93256 0.92640 0.99755 1.29333 1.17108 0.17129 0.41050 0.36566 1.15945 0.83077 0.83070 0.77954 1.00589 0.99781 1.00144 0.17077 0.12605 0.14853 1.15944 0.83083 0.83191 0.75617 0.99908 1.00949 0.99354 0.16951 0.16048 0.15076 1.17424 0.81402 0.73181 0.66204 0.92602 0.79104 0.95066 0.13777 0.04519 0.22013 1.17433 0.81407 0.73824 0.62769 0.76159 0.94355 0.93002 0.01898 0.14406 0.17029 1.17433 0.81402 0.73767 0.62513 0.84765 0.84927 0.93706 0.11100 0.09688 0.10732 1.17432 0.81408 0.73806 0.61835 0.97104 0.95345 0.71171 0.19722 0.12066 0.02539 1.17433 0.81395 0.74159 0.52734 0.78700 0.88917 0.91556 -0.01115 0.06316 0.09711 1.17430 0.81404 0.73595 0.65070 0.78483 0.97380 0.88487 0.04364 0.22990 0.12791 1.17426 0.81406 0.73969 0.62935 0.80940 0.96758 0.86719 0.04142 0.13554 0.10590 1.17411 0.81435 0.72005 0.71524 0.90357 0.90613 0.95072 0.16648 0.16924 0.21947 1.17413 0.81433 0.72198 0.70404 0.94375 0.95541 0.85577 0.23114 0.23096 0.10145 1.17412 0.81435 0.72030 0.71231 0.94327 0.87150 0.94452 0.20387 0.11679 0.23990 1.17416 0.81428 0.72372 0.69964 0.93888 0.85574 0.95247 0.21588 0.09643 0.22145 1.17436 0.81410 0.74156 0.61919 0.87864 0.81629 0.93240 0.16765 0.09923 0.09313 1.17427 0.81418 0.73888 0.71880 0.97237 0.97689 0.73601 0.21583 0.18913 0.04957 1.17426 0.81420 0.73921 0.71094 0.92230 0.76614 0.99746 0.16701 0.06821 0.20121 1.17412 0.81437 0.72146 0.71183 0.94571 0.95818 0.85630 0.19509 0.24633 0.09292 0.51248 0.21017 0.51024 0.18317 0.51394 0.19821 0.51499 0.21080 0.51596 0.21205 0.52224 0.22079 0.51398 0.19219 0.51970 0.24379 0.52784 0.27041 0.50943 0.18409 0.51325 0.20433 0.52613 0.25775 0.52264 0.24337 0.50433 0.20769 0.51458 0.23040 0.51436 0.23044 0.50847 0.24788 0.51324 0.22513 0.51321 0.21151 0.50527 0.21387 0.51378 0.21829 0.51450 0.23578 0.50777 0.23769 0.51442 0.26140 0.50866 0.24446 0.51416 0.21138 0.51260 0.20008 0.51101 0.21920 0.51194 0.21303 0.50777 0.20797 0.50935 0.20485 0.50773 0.20562 0.51162 0.23535 0.51292 0.22317 0.51523 0.22618 0.50346 0.20373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N 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 H H -0.260053 -0.050947 -0.061203 -0.452922 -0.322823 -0.300322 -0.324290 0.001943 -0.419940 -0.284407 -0.739352 -0.732949 -0.740935 -0.692636 -0.336547 -0.585932 -0.560949 -0.716305 0.277358 0.306588 0.287846 0.274210 0.271990 0.256964 0.293830 0.236510 0.201758 0.306478 0.282413 0.216116 0.233993 0.287972 0.255023 0.255196 0.243654 0.261630 0.275283 0.280867 0.267930 0.249719 0.254543 0.224176 0.246873 0.274463 0.287315 0.269788 0.275030 0.284252 0.285800 0.286646 0.253032 0.263910 0.258590 0.292819 2.00000 -10.19580 -10.18572 -10.18032 -10.17891 -10.17772 -10.17185 -10.16780 -10.16696 -10.11445 -10.10866 -10.10615 -10.10331 -10.10166 -1.17538 -1.16182 -1.13591 -0.96909 -0.93910 -0.93136 -0.92958 -0.92552 -0.91472 -0.89324 -0.86206 -0.85131 -0.81994 -0.81082 -0.79654 -0.77910 -0.77030 -0.73894 -0.71559 -0.70456 -0.70214 -0.69990 -0.68620 -0.67302 -0.66417 -0.66058 -0.64419 -0.63938 -0.62141 -0.61783 -0.61632 -0.60729 -0.60451 -0.59813 -0.59633 -0.59368 -0.58947 -0.57892 -0.57340 -0.56834 -0.56562 -0.56461 -0.56016 -0.55836 -0.55313 -0.55110 -0.54575 -0.54499 -0.54239 -0.53746 -0.52843 -0.52467 -0.52204 -0.50522 -0.45067 -0.22909 -0.19072 -0.18773 -0.16871 -0.16701 -0.16260 -0.15900 -0.15343 -0.14949 -0.14417 -0.14336 -0.14155 -0.13803 -0.13270 -0.13110 -0.12736 -0.12268 -0.11718 -0.11079 -0.10620 -0.09749 -0.09199 -0.08959 -0.08730 -0.08357 -0.08153 -0.07413 -0.06922 -0.06709 -0.06008 -0.05933 -0.05328 -0.05063 -0.04724 -0.04433 -0.04122 -0.03755 -0.03706 -0.03624 -0.02881 -0.02554 -0.02181 -0.01929 -0.01515 -0.01003 -0.00835 -0.00420 0.00150 0.00498 0.01094 0.01481 0.02307 0.02749 0.03821 0.04479 0.04907 0.05374 0.06031 0.06395 0.07167 0.07346 0.08021 0.08649 0.09301 0.09475 0.10056 0.10242 0.10766 0.10947 0.11963 0.12560 0.13378 0.13799 0.14544 0.14816 0.15745 0.16963 0.17097 0.18279 0.19324 0.19497 0.19846 0.20907 0.21007 0.22177 0.22765 0.23055 0.25667 0.25937 0.26442 0.27902 0.29447 0.30494 0.30882 0.32362 0.34692 0.37789 0.38387 0.45363 0.47369 0.48160 0.52914 0.53360 0.55420 0.59658 0.61467 0.62503 0.65862 0.67294 0.68460 0.68790 0.69507 0.70383 0.70996 0.71576 0.73380 0.75225 0.76475 0.76945 0.77555 0.78535 0.78699 0.80788 0.81733 0.82858 0.83465 0.84048 0.84368 0.85418 0.86062 0.86532 0.87163 0.88697 0.90064 0.90496 0.91114 0.93132 0.93437 0.93629 0.94375 0.95569 0.96687 0.97225 0.99069 1.00635 1.01271 1.02874 1.04473 1.05173 1.06353 1.07081 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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0.77144 0.94856 0.12508 0.04603 0.18025 1.17439 0.81409 0.73831 0.63977 0.80112 0.95970 0.84669 0.05070 0.15444 0.11851 1.17438 0.81407 0.73787 0.63121 0.87647 0.79830 0.93505 0.11533 0.08753 0.10197 1.17439 0.81411 0.73803 0.63407 0.93749 0.95538 0.71494 0.14451 0.14557 0.04601 1.17448 0.81402 0.74349 0.56112 0.74576 0.87248 0.91227 -0.00442 0.06198 0.12565 1.17436 0.81405 0.73574 0.65613 0.71333 0.93509 0.96987 -0.00126 0.14378 0.21244 1.17436 0.81418 0.73871 0.64923 0.74658 0.93325 0.91847 0.02499 0.13164 0.14240 1.17417 0.81437 0.72053 0.72130 0.88639 0.89894 0.94927 0.15470 0.16029 0.22255 1.17418 0.81437 0.72160 0.71579 0.93066 0.94305 0.85856 0.21496 0.22421 0.11598 1.17417 0.81437 0.72095 0.72010 0.90480 0.88358 0.94503 0.16211 0.13787 0.23044 1.17419 0.81433 0.72297 0.71847 0.94076 0.84299 0.94520 0.23681 0.09025 0.21634 1.17443 0.81409 0.74102 0.63063 0.88501 0.78232 0.92766 0.16626 0.09182 0.07727 1.17429 0.81421 0.73834 0.71592 0.98302 0.98184 0.70773 0.20545 0.20092 0.03246 1.17429 0.81423 0.73817 0.71472 0.95906 0.79109 0.92452 0.19884 0.08217 0.16029 1.17417 0.81439 0.72185 0.71479 0.94687 0.94590 0.84344 0.21327 0.22970 0.08946 0.51005 0.22344 0.50764 0.21557 0.51206 0.21562 0.51270 0.22432 0.51256 0.22976 0.51233 0.23437 0.51261 0.21929 0.51430 0.24671 0.51582 0.25497 0.50793 0.21036 0.51055 0.21948 0.51367 0.25804 0.51460 0.25579 0.50076 0.21687 0.50934 0.24306 0.50950 0.25214 0.50352 0.24077 0.50926 0.23222 0.50911 0.24763 0.50147 0.22290 0.50897 0.23907 0.50872 0.25198 0.50514 0.24893 0.51023 0.24724 0.50436 0.24039 0.51131 0.22450 0.51004 0.21799 0.50698 0.22120 0.50920 0.22353 0.50494 0.21736 0.50740 0.21563 0.50533 0.21427 0.50846 0.23493 0.50792 0.23860 0.50981 0.25004 0.49976 0.21213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N 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 H H -0.304152 -0.119062 -0.113438 -0.367775 -0.297714 -0.272191 -0.304499 -0.006816 -0.353537 -0.273814 -0.702503 -0.713356 -0.693424 -0.702307 -0.290502 -0.554193 -0.557384 -0.693843 0.266502 0.276794 0.272317 0.262980 0.257678 0.253294 0.268097 0.238990 0.229206 0.281706 0.269968 0.228298 0.229610 0.282361 0.247603 0.238357 0.255710 0.258527 0.243252 0.275634 0.251966 0.239296 0.245928 0.242526 0.255251 0.264181 0.271970 0.271815 0.267272 0.277705 0.276973 0.280402 0.256613 0.253478 0.240142 0.288106 2.00000 -2.04248722e+00 -9.74408860e-02 8.02414893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1915 -0.2477 2.0395 5.5832 38.7305 -88.6841 -92.6350 -3.9643 -4.9819 3.3969 86.2601 -41.1546 -45.1055 -3.9643 -4.9819 3.3969 -195.2296 9.5694 -6.6614 -7.6830 -27.9980 5.8148 -3.5022 -5.6807 -4.8041 -13.5639 -4608.3744 -1185.8784 -878.0329 80.7080 -82.8854 98.6854 -88.7186 1.3299 -109.6377 -1289.5200 -1180.1109 -344.6076 -24.6631 27.8051 12.3842 0 -776.2950638 8.118E-9 9.646E-6 64.1322587,-30.5974334,-33.5348253,-2.9473901,-3.7039507,2.5255219 C01 [X(C15H36N2O1)] -1.9514581 -0.0348068 0.6081832 @ -0.000015465 0.000025342 0.000021774 0.000003443 0.000017736 -0.000032516 -0.000015159 -0.000038208 0.000020631 0.000002288 0.000005163 -0.000003605 -0.000002355 0.000008205 -0.000005071 0.000001023 -0.000006206 0.000009271 0.000010995 -0.000005307 0.000000702 -0.000007706 -0.000034125 -0.000002129 0.000025410 0.000002787 -0.000008260 0.000028884 -0.000004405 -0.000017577 -0.000002647 0.000004437 -0.000010173 -0.000014666 -0.000003735 -0.000004947 -0.000000283 0.000006596 -0.000005360 -0.000000111 0.000019867 0.000012244 0.000013184 0.000003835 0.000019737 -0.000001335 -0.000020226 0.000007607 -0.000018817 0.000043040 -0.000013343 -0.000008662 -0.000004977 -0.000008360 -0.000004300 -0.000001900 0.000006675 -0.000006175 0.000001423 -0.000001511 0.000000273 0.000002468 -0.000002913 -0.000000428 0.000000585 0.000002994 0.000002756 0.000001005 0.000003508 0.000002822 0.000002621 -0.000009537 0.000003660 0.000002686 -0.000004969 0.000000146 0.000002068 -0.000000722 0.000000024 -0.000000881 -0.000005211 0.000001567 0.000001218 0.000004476 -0.000001353 -0.000005248 0.000008918 0.000000851 0.000000544 0.000003216 -0.000000159 -0.000004598 0.000002704 -0.000002549 0.000006655 -0.000004654 -0.000002178 0.000003462 -0.000003610 0.000002372 -0.000000918 -0.000003784 0.000006076 0.000002703 -0.000003743 -0.000003761 0.000002306 -0.000003129 -0.000000802 0.000003994 0.000006602 0.000000394 -0.000000476 -0.000005000 0.000000742 0.000002247 -0.000002102 0.000002236 -0.000001200 -0.000007706 -0.000000972 -0.000007315 -0.000006394 -0.000000127 -0.000007791 0.000001895 -0.000009226 0.000000495 -0.000005091 -0.000000164 0.000002477 -0.000000007 0.000001858 -0.000003738 0.000001358 0.000010100 0.000005408 -0.000001390 -0.000000005 0.000000886 0.000003771 0.000002264 0.000001875 0.000001554 -0.000004869 -0.000012482 0.000010065 0.000003183 -0.000007646 0.000004213 0.000002152 -0.000009362 0.000009945 -0.000001600 -0.000002284 0.000009441 -0.000005013 -0.000002737 0.000006458 0.000002182 0.000001631 0.000003057 224.17329999999987 AuxInfo=1/0/N:18,11,12,13,14,16,17,15,5,6,7,9,10,4,8,3,2,1/E:(2,3,4)(6,7)(9,10,11)/CRV:16.4,17.4/rA:54ON4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s1s4;s3;s1s9;s5;s6;s7;s8;s3;s3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000046087 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C15H36N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 2 1 AuxInfo=1/0/N:18,11,12,13,14,16,17,15,5,6,7,9,10,4,8,3,2,1/E:(2,3,4)(6,7)(9,10,11)/CRV:16.4,17.4/rA:54ON4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s1s4;s3;s1s9;s5;s6;s7;s8;s3;s3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25403.inp" -scrdir="/scratch/" chk=000046087-Freq.chk nprocshared=8 mem=31GB #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 000046087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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| 0.000387 0.000084 0.069998 0.023628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.919791e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.5225399614 252 576 252 73 73 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 C15H36N2O(2+) 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 0 224.17329999999987 AuxInfo=1/0/N:18,11,12,13,14,16,17,15,5,6,7,9,10,4,8,3,2,1/E:(2,3,4)(6,7)(9,10,11)/CRV:16.4,17.4/rA:54ON4N4CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s1s4;s3;s1s9;s5;s6;s7;s8;s3;s3;s3;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7066606 0.1570444 0.1476621 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= 16290 NPrTT= 79092 LenC2= 14324 LenP2D= 43882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -775.886680135616 -775.977236662053 -0.090556526437 -776.269083615903 -0.291846953850 -776.288212165248 -0.019128549345 -776.294405338524 -0.006193173276 -776.294631888780 -0.000226550256 -776.294658735503 -0.000026846723 -776.295032043992 -0.000373308489 -776.295032917837 -0.000000873845 -776.295033039580 -0.000000121743 -776.295033306716 -0.000000267136 -776.295033313755 -0.000000007039 -776.295033314071 -0.000000000316 -776.295033314176 -0.000000000105 -776.295033314150 0.000000000026 -776.295033314 15 7.721075527005e+02 -4.798269673278e+03 1.733344547302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429523. IVT= 213130 IEndB= 213130 NGot= 4160749568 MDV= 3652417058 LenX= 3652417058 LenY= 3652353113 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= 31878 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516231829. 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= 31878 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= 1.31D-14 1.00D-09 XBig12= 1.49D+02 1.56D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.02D+01 2.89D-01. 162 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.51D-02 7.98D-03. 162 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.46D-06 7.55D-05. 48 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.82D-11 6.73D-07. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.32D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 699 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.665 4.160 167.869 0.360 0.642 154.653 279.887 3.457 265.716 -1.061 1.175 255.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3609.500S 2017-05-14T13:55:48.000+02:00 -19.00781 -14.36681 -14.34071 -10.19794 -10.19610 -10.19580 -10.18573 -10.18031 -10.17890 -10.17772 -10.17187 -10.16780 -10.16696 -10.11445 -10.10864 -10.10614 -10.10332 -10.10166 -1.17537 -1.16182 -1.13591 -0.96908 -0.93910 -0.93136 -0.92958 -0.92552 -0.91471 -0.89323 -0.86205 -0.85130 -0.81994 -0.81083 -0.79654 -0.77910 -0.77030 -0.73894 -0.71559 -0.70456 -0.70215 -0.69990 -0.68620 -0.67302 -0.66417 -0.66058 -0.64419 -0.63938 -0.62141 -0.61782 -0.61632 -0.60728 -0.60450 -0.59813 -0.59633 -0.59368 -0.58946 -0.57891 -0.57339 -0.56834 -0.56562 -0.56461 -0.56016 -0.55836 -0.55313 -0.55110 -0.54574 -0.54499 -0.54238 -0.53746 -0.52843 -0.52467 -0.52204 -0.50521 -0.45065 -0.22908 -0.19072 -0.18773 -0.16871 -0.16701 -0.16260 -0.15900 -0.15344 -0.14949 -0.14417 -0.14337 -0.14156 -0.13803 -0.13271 -0.13110 -0.12736 -0.12267 -0.11717 -0.11079 -0.10620 -0.09749 -0.09199 -0.08958 -0.08730 -0.08356 -0.08151 -0.07413 -0.06922 -0.06709 -0.06008 -0.05933 -0.05328 -0.05062 -0.04724 -0.04433 -0.04122 -0.03754 -0.03706 -0.03625 -0.02880 -0.02553 -0.02181 -0.01928 -0.01514 -0.01003 -0.00834 -0.00420 0.00151 0.00498 0.01095 0.01481 0.02306 0.02750 0.03821 0.04480 0.04908 0.05373 0.06032 0.06395 0.07167 0.07347 0.08022 0.08649 0.09301 0.09475 0.10056 0.10241 0.10766 0.10947 0.11963 0.12560 0.13377 0.13799 0.14544 0.14817 0.15745 0.16963 0.17099 0.18278 0.19323 0.19497 0.19846 0.20906 0.21007 0.22176 0.22764 0.23056 0.25667 0.25938 0.26443 0.27904 0.29446 0.30493 0.30884 0.32363 0.34691 0.37790 0.38389 0.45359 0.47369 0.48160 0.52914 0.53356 0.55419 0.59658 0.61468 0.62497 0.65863 0.67295 0.68460 0.68790 0.69507 0.70384 0.70996 0.71576 0.73381 0.75225 0.76478 0.76947 0.77555 0.78535 0.78697 0.80789 0.81733 0.82858 0.83465 0.84049 0.84368 0.85419 0.86063 0.86533 0.87163 0.88697 0.90064 0.90496 0.91115 0.93133 0.93437 0.93629 0.94375 0.95568 0.96686 0.97225 0.99069 1.00635 1.01271 1.02874 1.04474 1.05172 1.06352 1.07081 1.08646 1.10700 1.12237 1.13042 1.14022 1.18581 1.20826 1.31562 1.40388 1.56753 22.21129 22.23621 22.28883 22.31416 22.32703 22.33324 22.33657 22.35617 22.37195 22.40493 22.40845 22.41264 22.41538 22.42527 22.43280 31.20624 31.25216 41.30921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N 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 H H -0.304163 -0.119448 -0.113675 -0.367202 -0.297724 -0.271810 -0.304615 -0.006924 -0.353480 -0.273716 -0.702538 -0.713494 -0.693543 -0.702254 -0.290529 -0.554047 -0.557341 -0.693732 0.266406 0.276663 0.272345 0.263007 0.257618 0.253269 0.268198 0.238993 0.229211 0.281712 0.269956 0.228275 0.229590 0.282365 0.247628 0.238361 0.255701 0.258542 0.243254 0.275669 0.251982 0.239351 0.245891 0.242489 0.255225 0.264172 0.271974 0.271750 0.267233 0.277686 0.276973 0.280416 0.256616 0.253470 0.240144 0.288103 2.00000 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 O N N C C C C C C C C C C C C C C C -0.304163 -0.119448 -0.113675 0.175867 0.237628 0.239076 0.202575 0.222287 0.198188 0.184148 0.065816 0.044003 0.073458 0.041352 0.245617 0.262622 0.256664 0.087986 2.00000 -1.95242204e+00 1.80401194e-01 5.78634885e-01 2.05665321e+02 4.15966236e+00 1.67869235e+02 3.59858685e-01 6.42013981e-01 1.54653209e+02 -9.9141 -3.2111 -0.0005 -0.0002 0.0007 12.9528 17.4920 20.8308 42.4103 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 15.8378 18.0955 42.3922 52.2422 71.3315 79.6233 95.0671 99.8770 110.8070 127.5777 147.3136 156.4029 165.8213 196.2447 212.9888 217.8865 232.0833 234.5585 245.2037 249.1878 272.5109 287.1825 294.7926 306.7231 319.3280 335.0945 349.7901 356.8397 371.1273 372.2964 414.9921 429.9479 442.3565 474.7850 485.5189 495.6920 533.3052 563.8569 666.9097 699.1706 765.3118 781.9868 790.5339 793.1693 806.7926 812.2673 831.6086 839.7590 861.4907 898.7057 922.8432 929.2017 946.9122 958.6068 1001.7758 1006.7424 1010.0568 1025.8387 1026.5285 1050.2897 1057.6465 1065.8044 1071.7354 1074.2145 1083.7925 1100.2270 1118.4250 1121.9058 1129.8347 1138.7562 1160.6585 1166.0284 1171.2531 1184.5716 1204.0238 1222.1961 1239.6363 1269.5931 1287.6042 1292.9926 1293.8037 1305.1310 1311.6790 1320.2505 1342.3792 1350.4311 1356.0968 1361.4669 1371.1443 1377.8324 1382.5294 1396.7585 1403.3825 1412.7466 1414.2581 1418.4270 1423.4159 1426.0619 1442.6843 1452.2406 1457.0021 1461.5405 1464.4965 1467.9049 1469.4070 1471.7247 1474.5171 1476.6435 1478.3972 1479.5403 1480.4482 1483.7976 1485.8322 1487.0306 1490.5651 1491.7028 1493.9189 1497.0875 1500.1273 1501.7595 2963.6752 2974.0448 2998.9454 3006.2674 3008.0317 3009.4247 3011.5452 3024.4405 3025.9102 3029.4121 3034.9978 3035.4830 3041.9259 3043.1707 3044.5133 3049.2513 3089.9806 3092.2279 3093.4099 3093.8736 3094.6859 3096.1279 3098.2849 3102.2513 3104.2545 3104.9630 3118.5166 3120.5090 3121.0229 3122.8193 3125.3590 3127.5111 3143.3784 3146.6142 3151.1570 3158.9186 2.9535 3.2294 3.4934 3.1653 1.9764 1.9380 1.8249 2.3673 2.3156 1.8583 2.9024 2.7301 2.5633 2.1340 1.2730 1.4075 1.3932 1.4778 1.1786 1.2197 1.2942 1.7682 2.2612 2.0620 2.0191 2.4643 2.2195 2.5034 2.5310 2.3199 2.6174 2.4502 2.9681 2.8793 2.4713 2.6210 2.7924 2.6910 2.9217 3.5163 1.9431 1.6864 1.2386 1.2375 1.4550 1.5214 1.8404 2.1561 1.8057 1.7633 1.9163 2.4755 2.7463 2.1993 4.1304 1.9396 1.9023 2.8166 2.2694 1.7482 1.8818 1.5675 2.2730 1.9736 2.0479 1.9897 1.9324 1.8462 1.7311 1.8569 1.7221 1.6825 1.9883 1.9103 1.6993 1.7296 1.3414 1.1524 1.1089 1.1372 1.1710 1.2071 1.2272 1.2264 1.2199 1.2426 1.2448 1.2954 1.2948 1.2830 1.2867 1.3314 1.2158 1.2060 1.1807 1.2043 1.1691 1.1630 1.1335 1.0799 1.0606 1.0598 1.0667 1.0604 1.0707 1.0619 1.0675 1.0516 1.0486 1.0523 1.0597 1.0457 1.0596 1.0445 1.0488 1.0557 1.0699 1.0574 1.0705 1.0695 1.0568 1.0845 1.0375 1.0380 1.0380 1.0382 1.0383 1.0857 1.0604 1.0439 1.0373 1.0598 1.0611 1.0607 1.0598 1.0599 1.1062 1.0974 1.1017 1.0997 1.0987 1.0975 1.0991 1.1026 1.1006 1.1026 1.1055 1.1039 1.1047 1.1031 1.1038 1.1047 1.1055 1.1052 1.1046 1.1053 0.0004 0.0006 0.0037 0.0051 0.0059 0.0072 0.0097 0.0139 0.0168 0.0178 0.0371 0.0393 0.0415 0.0484 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