Gaussian 09 GINC-KIMIK2132 CBGUSER 000091885 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,7,8,13,14,4,5,6,10,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:15.3,18.1/rA:47O1NCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s3;s2;s7;s8s11;s10;s10;s13;s14s15;s6;s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14157.inp" -scrdir="/scratch/" chk=000091885.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 000091885 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 9 9 10 37 4 5 6 9 7 19 20 8 21 22 17 18 23 11 24 25 12 26 27 13 14 28 12 29 30 31 32 15 33 34 16 35 36 16 38 39 40 41 42 43 44 45 46 47 1.2282 1.3844 1.442 1.013 1.5409 1.544 1.5418 1.5105 1.5305 1.0974 1.0923 1.5297 1.0959 1.0962 1.5226 1.5227 1.0971 1.5247 1.0947 1.0982 1.5241 1.0981 1.0955 1.5234 1.5241 1.0954 1.5238 1.0976 1.0972 1.0976 1.0977 1.5263 1.097 1.0945 1.5278 1.0948 1.097 1.5289 1.0945 1.0964 1.0961 1.0948 1.0942 1.0976 1.0933 1.0917 1.0984 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 4 4 4 5 5 6 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 17 17 18 4 4 4 11 11 24 5 5 5 12 12 26 1 1 2 2 2 2 13 13 14 7 7 7 12 12 29 8 8 8 11 11 31 10 10 10 15 15 33 10 10 10 16 16 35 13 13 13 16 16 38 14 14 14 15 15 40 6 6 6 42 42 43 6 6 6 45 45 46 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 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 37 37 5 6 9 6 9 9 7 19 20 19 20 20 8 21 22 21 22 22 17 18 23 18 23 23 11 24 25 24 25 25 12 26 27 26 27 27 2 3 3 13 14 28 14 28 28 12 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 123.1663 120.6551 116.1683 114.6862 108.1957 109.662 108.5382 109.9782 105.3413 116.7371 110.4692 112.2073 105.3347 105.8363 105.4342 115.4958 110.4752 111.4389 106.222 107.8653 104.6637 110.1387 110.145 111.4427 111.0622 107.3654 106.6105 112.6124 112.2769 107.0249 111.1797 107.3661 105.9368 115.2113 108.2843 110.9456 107.2182 109.4965 105.1228 125.8964 121.8475 112.2474 111.6632 111.9101 108.386 102.802 110.9358 111.1152 114.9975 108.8143 109.9954 107.6252 109.4465 105.5072 116.8642 109.1665 107.772 108.1091 108.8445 105.5073 104.5558 109.6751 113.59 109.1362 111.9053 107.9006 104.978 113.3939 109.5966 111.9512 109.0086 107.8376 106.0889 111.4868 110.2183 111.9377 109.7164 107.4118 106.3065 110.5467 111.0863 109.8823 111.7158 107.3374 113.2037 108.9666 113.9127 105.5382 108.8441 105.7812 114.7701 108.4534 113.7034 104.9488 109.1799 104.9468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D146 D147 D148 D149 D150 D151 10 10 37 37 9 9 9 37 37 37 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 18 18 18 23 23 23 3 3 3 17 17 17 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 14 14 14 28 28 28 2 2 2 13 13 13 28 28 28 7 7 7 29 29 29 30 30 30 10 10 10 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 13 13 13 38 38 38 39 39 39 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 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 10 10 10 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 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 1 3 1 3 13 14 28 13 14 28 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 17 18 23 17 18 23 17 18 23 1 2 1 2 1 2 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 8 31 32 8 31 32 8 31 32 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 0.0009 178.9381 -178.7841 0.1531 -92.5923 152.7787 29.8999 86.2432 -28.3859 -151.2647 -50.5042 -170.7766 71.8871 -171.7977 67.9298 -49.4064 73.7973 -46.4752 -163.8114 65.6953 -54.8644 -170.7723 -173.1988 66.2414 -49.6665 -58.4385 -178.9983 65.0938 -58.6399 64.1971 -177.6898 176.3363 -60.8266 57.2865 58.5825 -178.5804 -60.4674 -0.0009 -178.9873 126.998 -51.9885 -116.2244 64.7891 73.5816 -52.8297 -168.6635 -163.4507 70.1379 -45.6959 -52.0661 -178.4775 65.6887 -86.3573 153.6338 38.7564 36.487 -83.5219 161.6008 148.2505 28.2415 -86.6358 69.1079 -173.794 -55.9564 -53.1894 63.9087 -178.2536 -169.382 -52.2839 65.5538 -65.489 177.5444 61.2197 56.8045 -60.162 -176.4868 173.4612 56.4947 -59.83 -87.4275 151.7889 36.667 39.5703 -81.2132 163.6648 155.0191 34.2356 -80.8863 42.6833 -80.3374 165.5428 163.2762 40.2555 -73.8642 -83.1791 153.8002 39.6804 -81.8443 161.2497 40.4305 38.2883 -78.6177 160.5631 157.1355 40.2295 -80.5897 83.2849 -39.2194 -159.7696 -36.6771 -159.1814 80.2684 -155.3988 82.097 -38.4532 35.1894 158.7531 -87.1149 156.6216 -79.8146 34.3173 -89.1943 34.3695 148.5014 -25.3986 -147.499 93.3128 91.8786 -30.2219 -149.4101 -148.7685 89.131 -30.0572 21.1764 -98.0371 142.9106 144.6098 25.3963 -93.656 -96.1708 144.6157 25.5635 2.5986 122.2457 -118.7336 124.4113 -115.9416 3.0791 -116.4434 3.2037 122.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 13861 NPrTT= 68361 LenC2= 12928 LenP2D= 41618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.35D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00190 0.00397 0.00456 0.00483 0.00494 0.00514 0.00610 0.00687 0.00747 0.00789 0.01426 0.01844 0.02014 0.02111 0.02188 0.02320 0.03310 0.03344 0.03701 0.03899 0.04123 0.04179 0.04230 0.04298 0.04551 0.04636 0.04730 0.04783 0.04802 0.04810 0.04912 0.04986 0.05071 0.05115 0.05300 0.05397 0.05450 0.05522 0.05595 0.05654 0.05668 0.05699 0.05756 0.06099 0.06545 0.06899 0.07069 0.07168 0.07235 0.07244 0.07311 0.07589 0.07939 0.08594 0.08700 0.08787 0.08821 0.08861 0.08953 0.09066 0.09482 0.09570 0.11336 0.12487 0.12564 0.12735 0.13210 0.14427 0.15066 0.15616 0.15851 0.15973 0.16007 0.16047 0.16102 0.16115 0.17498 0.17857 0.18331 0.18993 0.20542 0.21054 0.21733 0.23037 0.26089 0.26437 0.26755 0.27497 0.27823 0.27965 0.28507 0.28730 0.29243 0.29595 0.29685 0.29821 0.29962 0.30074 0.30478 0.31577 0.32640 0.33239 0.33883 0.33899 0.33907 0.33938 0.33942 0.33949 0.33976 0.33996 0.34013 0.34055 0.34068 0.34097 0.34105 0.34179 0.34211 0.34260 0.34267 0.34286 0.34310 0.34321 0.34354 0.34428 0.34544 0.34588 0.34637 0.34837 0.37056 0.37169 0.39466 0.45587 0.49219 0.85229 RFO step: Lambda=-4.07943813D-08. 1 2 0.00131241 0.00000081 0.00000049 0.00000007 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 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 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1.95103 1.92086 1.95594 1.92526 1.86678 1.84685 1.94146 1.93555 1.93202 1.95132 1.85833 1.94243 1.92103 1.95470 1.87625 1.87881 1.88787 1.94993 1.91146 1.96527 1.87140 1.88674 1.87520 -0.02487 -3.13144 -3.10000 0.07662 -1.39070 2.91187 0.74793 1.68507 -0.29555 -2.45948 -0.84846 -2.97279 1.28884 -2.98024 1.17861 -0.84294 1.27169 -0.85264 -2.87419 1.20234 -0.94149 -2.92715 -2.93435 1.20500 -0.78066 -0.90150 -3.04533 1.25219 -1.01643 1.18485 -3.05597 3.09999 -0.98192 1.06045 1.03179 -3.05012 -1.00775 0.14344 -3.03426 2.29216 -0.88554 -1.93173 1.17376 1.22862 -0.96657 -2.96172 -2.93090 1.15709 -0.83806 -0.91564 -3.11084 1.17720 -1.57679 2.58555 0.57531 0.56330 -1.55754 2.71540 2.55841 0.43757 -1.57268 1.23548 -2.96941 -0.86859 -1.00469 1.07360 -3.10877 -3.01922 -0.94093 1.15989 -1.09179 3.12063 1.03541 1.13705 -0.93371 -3.01892 -3.12731 1.08512 -1.00010 -1.52470 2.62721 0.62306 0.65984 -1.47144 2.80759 2.68303 0.55175 -1.45240 0.70377 -1.43415 2.83895 2.83568 0.69777 -1.31232 -1.44633 2.69893 0.68885 -1.36798 2.85382 0.78690 0.69477 -1.36662 2.84965 2.81650 0.75511 -1.31181 1.44372 -0.72110 -2.78465 -0.64006 -2.80488 1.41475 -2.73735 1.38101 -0.68254 0.65845 2.80474 -1.46495 2.80566 -1.33124 0.68226 -1.47545 0.67083 2.68433 -0.48464 -2.61716 1.59421 1.55012 -0.58241 -2.65422 -2.61579 1.53487 -0.53695 0.34400 -1.75523 2.46325 2.50133 0.40211 -1.66259 -1.68948 2.49448 0.42978 0.08742 2.19280 -2.02163 2.21680 -1.96100 0.10775 -1.98851 0.11687 2.18563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.005519 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478857e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 9 9 10 37 4 5 6 9 7 19 20 8 21 22 17 18 23 11 24 25 12 26 27 13 14 28 12 29 30 31 32 15 33 34 16 35 36 16 38 39 40 41 42 43 44 45 46 47 1.2729 1.3837 1.4802 1.0212 1.5567 1.5681 1.5926 1.5645 1.5516 1.1043 1.1086 1.5526 1.1067 1.1118 1.5492 1.5493 1.1124 1.5502 1.106 1.1084 1.5524 1.1086 1.1068 1.5536 1.5484 1.1037 1.5529 1.1083 1.1098 1.109 1.1084 1.5546 1.1072 1.1023 1.5635 1.1056 1.1051 1.5693 1.1041 1.1057 1.1062 1.1043 1.1052 1.106 1.1043 1.1053 1.1063 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 4 4 4 5 5 6 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 17 17 18 4 4 4 11 11 24 5 5 5 12 12 26 1 1 2 2 2 2 13 13 14 7 7 7 12 12 29 8 8 8 11 11 31 10 10 10 15 15 33 10 10 10 16 16 35 13 13 13 16 16 38 14 14 14 15 15 40 6 6 6 42 42 43 6 6 6 45 45 46 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 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 37 37 5 6 9 6 9 9 7 19 20 19 20 20 8 21 22 21 22 22 17 18 23 18 23 23 11 24 25 24 25 25 12 26 27 26 27 27 2 3 3 13 14 28 14 28 28 12 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.3775 119.2657 118.2521 112.496 110.5278 108.1882 109.0301 109.8063 106.6203 117.8582 107.5288 108.4085 107.6064 107.6178 107.3973 115.6787 108.574 108.6978 108.984 109.3217 105.0558 112.8255 113.9988 106.0011 109.789 107.0619 106.6672 114.4213 109.9127 106.6701 111.0714 108.4496 105.8536 114.7956 109.2231 109.2187 108.0604 109.4333 105.7159 120.5594 123.358 116.0503 111.9855 110.264 107.3823 102.5333 111.3554 113.3796 115.1223 109.7433 108.1931 108.0342 109.6687 105.6691 115.1024 109.4255 107.9938 108.5268 109.2414 106.1854 104.4708 108.4825 111.7149 110.6958 113.8062 107.5856 105.4218 112.6273 108.2472 113.3108 110.0506 107.1049 105.6992 111.7915 110.0521 112.07 110.3104 106.9583 105.8197 111.2443 110.8927 110.6985 111.797 106.4739 111.2906 110.0681 111.9988 107.4999 107.6508 108.1637 111.7269 109.5203 112.6 107.2212 108.1029 107.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D145 D146 D147 D148 D149 D150 10 10 37 37 9 9 9 37 37 37 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 18 18 18 23 23 23 3 3 3 17 17 17 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 14 14 14 28 28 28 2 2 2 13 13 13 28 28 28 7 7 7 29 29 29 30 30 30 10 10 10 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 13 13 13 38 38 38 39 39 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 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 10 10 10 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 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 1 3 1 3 13 14 28 13 14 28 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 17 18 23 17 18 23 17 18 23 1 2 1 2 1 2 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 8 31 32 8 31 32 8 31 32 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 -1.4195 -179.4209 -177.6329 4.3658 -79.7202 166.7939 42.8197 96.5298 -16.9561 -140.9303 -48.5989 -170.3162 73.8612 -170.7338 67.5489 -48.2737 72.8743 -48.8429 -164.6656 68.8888 -53.9553 -167.7229 -168.1327 69.0232 -44.7444 -51.6576 -174.5017 71.7306 -58.2307 67.8881 -175.0936 177.6215 -56.2597 60.7585 59.1309 -174.7503 -57.7321 8.16 -173.9005 131.2798 -50.7807 -110.7391 67.2003 70.3746 -55.3897 -169.7059 -167.948 66.2877 -48.0284 -52.4867 -178.2509 67.4329 -90.315 148.1679 32.9952 32.3122 -89.2049 155.6224 146.6248 25.1078 -90.0649 70.8197 -170.1054 -49.7387 -57.5261 61.5489 -178.0844 -172.9476 -53.8726 66.4941 -62.489 178.8641 59.394 65.207 -53.4399 -172.9101 -179.1212 62.2319 -57.2383 -87.3882 150.4997 35.6649 37.7681 -84.3441 160.8211 153.6908 31.5787 -83.2562 40.2561 -82.2429 162.5865 162.405 39.906 -75.2646 -82.9394 154.5616 39.391 -78.3757 163.5187 45.0935 39.813 -78.2925 163.2823 161.3735 43.2679 -75.1572 82.7612 -41.2748 -159.5004 -36.6378 -160.6737 81.1006 -156.8044 79.1597 -39.066 37.7985 160.7781 -83.8592 160.8262 -76.1942 39.1686 -84.4649 38.5148 153.8775 -27.8104 -149.999 91.2948 88.7719 -33.4167 -152.1229 -149.9174 87.894 -30.8122 19.6494 -100.6358 141.0658 143.2529 22.9677 -95.3307 -96.8667 142.8482 24.5497 5.0717 125.7125 -115.7595 127.0815 -112.2777 6.2504 -113.8624 6.7785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,15,16,7,8,13,14,4,5,6,10,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:15.3,18.1/rA:47O1NCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s3;s2;s7;s8s11;s10;s10;s13;s14s15;s6;s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327824 0.000000 2.397494 2.404539 0.000000 2.707955 3.739535 1.540911 0.000000 3.497346 2.832388 1.544002 2.597240 0.000000 3.355179 2.862860 1.541829 2.497080 2.504981 0.000000 3.102628 4.456515 2.615109 1.530481 3.107875 3.914841 0.000000 3.710813 3.399459 2.599440 3.221025 1.529669 3.911766 2.974651 0.000000 1.228165 1.384401 1.510548 2.494496 2.501881 2.427211 3.209637 3.043073 0.000000 2.901166 1.442036 3.784528 4.978421 4.185388 4.195941 5.536470 4.462902 2.486027 0.000000 4.330884 5.154800 3.267387 2.541951 3.033313 4.532946 1.524693 2.596856 4.144443 6.317015 0.000000 4.495978 4.762846 3.418280 3.365985 2.578511 4.765808 2.571055 1.524059 4.098414 5.833793 1.523822 0.000000 3.607336 2.453995 4.563284 5.680478 4.581487 5.303470 5.873890 4.365998 3.335145 1.523395 6.454025 5.698927 0.000000 4.305987 2.458203 4.802394 6.146873 5.069927 4.813668 6.878149 5.539602 3.730888 1.524146 7.570602 7.005697 2.381749 0.000000 4.811624 3.060559 5.147402 6.462730 4.787143 5.712807 6.733142 4.631081 4.221249 2.412262 7.049746 6.068232 1.526288 2.446090 0.000000 5.185858 3.089305 5.318706 6.762473 5.130617 5.462471 7.346875 5.408661 4.454549 2.420930 7.761717 6.921879 2.441382 1.527819 1.528868 0.000000 3.324598 3.439848 2.512423 2.914932 3.860249 1.522649 4.392234 5.100834 2.841539 4.482379 5.371615 5.860245 5.795638 5.091342 6.452163 6.087766 0.000000 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6.859303 6.261564 5.010126 4.670620 3.747596 4.323140 6.158677 2.860860 3.820715 2.582242 2.370969 6.608507 2.368344 3.066424 1.773125 0.000000 3.964464 3.434596 5.601621 6.455198 5.885627 6.416213 6.517711 5.457552 4.132885 2.174942 7.258972 6.601799 1.107214 2.786371 2.204351 2.984514 6.679160 7.867267 6.414784 7.501560 6.988343 5.786885 6.044606 5.616960 7.280223 5.585373 4.463363 2.430561 7.945751 8.008885 7.474336 6.423510 0.000000 2.864496 2.697495 4.303540 5.003523 4.483093 5.435209 4.860295 3.857054 2.989977 2.212747 5.514804 4.871967 1.102342 3.402533 2.239470 3.436991 5.906791 6.789997 5.120230 6.056521 5.548187 4.625556 5.276230 3.942497 5.666043 4.136999 2.793400 2.674299 6.172648 6.316844 5.794363 4.677238 1.782862 0.000000 4.640709 2.649903 4.866853 6.282878 5.117639 4.710768 7.118807 5.629354 3.941497 2.221967 7.742014 7.149810 3.406273 1.105554 3.415586 2.243830 5.062787 5.946334 6.352636 6.981037 6.057865 4.429390 3.801931 6.725985 8.032436 5.629382 5.196639 2.737785 8.754990 8.007418 7.749476 7.544981 3.852574 4.286261 0.000000 4.887516 3.399151 5.870497 7.108123 6.206412 6.017314 7.709389 6.371700 4.590710 2.165777 8.448780 7.817162 2.808794 1.105131 3.057786 2.202412 6.183637 7.401382 7.048508 7.973691 7.252531 5.695299 5.275497 7.086730 8.558442 6.382461 5.675522 2.432520 9.357333 8.912400 8.538927 7.981927 2.729041 3.858194 1.778277 0.000000 3.216791 1.021199 2.622457 4.117051 2.643970 2.931552 4.870108 3.246978 2.083068 2.159825 5.319329 4.748596 3.107662 2.582413 3.195236 2.949218 3.849454 4.132468 4.482355 4.786930 3.634350 2.091726 2.268491 4.626625 5.871737 3.420890 3.003417 2.940965 6.360782 5.547508 5.338681 5.280781 4.084004 3.396488 2.484123 3.643412 0.000000 5.431926 4.168858 6.221316 7.280629 5.869853 7.100550 7.202314 5.165602 5.123330 3.394210 7.452926 6.349996 2.215896 3.313007 1.104147 2.232474 7.821738 8.312173 7.589836 8.208899 6.893774 5.548301 6.561967 6.399886 8.143073 4.801617 4.422727 4.243861 8.130471 8.155768 6.947991 6.109429 2.429146 2.792408 4.287561 3.604334 4.296869 0.000000 4.535608 3.074544 4.744233 5.860568 4.172556 5.691407 5.826721 3.481310 3.936802 2.967084 5.923302 4.770256 2.194944 3.203293 1.105652 2.211262 6.635932 6.767106 6.342268 6.697014 5.158465 3.857979 5.213365 5.184110 6.851920 3.072121 2.899439 3.999436 6.685655 6.529153 5.312022 4.710834 3.075523 2.440167 3.922973 3.971065 3.004479 1.775883 0.000000 5.431377 3.251258 5.255845 6.704900 4.786346 5.560746 7.164426 4.807719 4.561891 3.083034 7.343125 6.316091 3.284422 2.218482 2.216668 1.106230 6.452496 6.559209 7.118400 7.389318 5.695117 3.982457 4.697587 6.726684 8.219015 4.352437 4.515608 4.115722 8.282149 7.677601 6.709976 6.574506 3.970363 4.066275 2.436175 3.055782 2.721758 2.926111 2.347270 0.000000 6.085871 4.196086 6.538944 7.894133 6.285774 6.894659 8.263766 6.135864 5.516578 3.361689 8.600003 7.586058 3.222560 2.212583 2.229177 1.104327 7.533301 8.060324 8.145175 8.705013 7.276556 5.606488 6.058594 7.645351 9.256511 5.738334 5.600336 4.196238 9.469843 9.073941 8.092121 7.657252 3.404477 4.229775 2.832845 2.377302 4.022401 2.396829 2.989973 1.770916 0.000000 3.776433 4.470321 2.969492 2.844891 4.381111 2.205600 4.325031 5.580566 3.553116 5.529698 5.393820 6.156817 6.672441 6.477296 7.537703 7.487596 1.105178 2.774737 2.329424 2.810517 4.537901 4.769477 3.090167 4.776056 4.550334 6.470658 5.572958 5.238736 6.256323 5.165191 6.813127 6.940280 7.365348 6.455391 6.111647 7.135377 4.742482 8.592208 7.370503 7.416081 8.500660 0.000000 4.458284 4.326399 3.566904 4.129684 4.754781 2.190640 5.660492 6.120167 3.940347 5.277329 6.577072 7.023654 6.668650 5.827193 7.359826 6.940337 1.105967 2.789195 3.822769 4.147793 5.007338 4.724963 2.448011 5.990097 6.100019 6.799063 6.129169 5.040148 7.560494 6.313335 7.594487 7.852230 7.334737 6.742963 5.200641 6.446278 4.377957 8.444137 7.309055 6.790780 7.858697 1.783165 0.000000 2.798104 3.194561 2.814287 3.318601 4.264529 2.213869 4.666024 5.315935 2.596142 3.982031 5.829895 6.238343 5.265304 4.881636 6.211491 6.055795 1.104347 3.513473 2.785450 3.793565 4.819534 4.422020 2.559579 4.725840 5.119616 6.095898 5.040323 3.575874 6.767585 5.865548 7.014848 6.883299 5.854185 5.239254 4.559945 5.435215 3.635602 7.247925 6.252053 6.142274 7.006059 1.783576 1.790035 0.000000 5.082042 5.124924 2.929717 2.916609 3.467493 2.211279 4.220911 4.855474 4.353057 6.535802 4.519196 5.200603 7.500436 7.307697 7.925063 7.884915 2.844085 1.105259 3.348573 2.138510 2.980232 3.854911 3.092764 5.044549 4.634214 5.582474 5.370258 6.674830 5.420611 3.818398 5.452628 6.228134 8.436119 7.229373 6.869682 8.220576 4.943057 8.989017 7.422537 7.469296 8.943799 2.634795 3.227684 3.848347 0.000000 5.614609 5.068681 3.581266 4.180464 4.055301 2.183943 5.614290 5.601618 4.712961 6.382946 5.958523 6.325507 7.580006 6.812924 7.876063 7.483682 2.715097 1.106271 4.469746 3.708626 3.787865 3.951399 2.489233 6.248314 6.165495 6.121529 6.060200 6.542603 6.956401 5.342555 6.544748 7.352283 8.479321 7.567627 6.139699 7.688491 4.694294 8.972864 7.499689 6.985207 8.453448 3.019087 2.508983 3.756383 1.780289 0.000000 5.356678 4.638469 2.918398 3.632758 2.731525 2.221247 4.770978 4.216866 4.296153 6.086628 4.721724 4.862685 7.009303 6.576993 7.094608 6.903320 3.514669 1.104038 4.333254 3.175351 2.204140 2.675529 2.501050 5.430005 5.497278 4.630591 4.901804 6.493352 5.737477 4.067276 4.920305 5.933697 8.027676 6.889211 6.074472 7.588791 4.121721 8.145307 6.506279 6.291851 7.916958 3.829035 3.775236 4.393519 1.788525 1.781788 0.000000 0.5544586 0.2967312 0.2438690 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= 233 233 233 233 233 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13861 NPrTT= 68361 LenC2= 12885 LenP2D= 41308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.70D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -755.499968068329 -755.561691434859 -0.061723366530 -755.910290805447 -0.348599370588 -755.706876968450 0.203413836997 -756.015259490309 -0.308382521859 -756.029322698298 -0.014063207989 -756.030578587330 -0.001255889032 -756.030613309587 -0.000034722257 -756.030615155263 -0.000001845676 -756.031045784901 -0.000430629639 -756.031046735458 -0.000000950557 -756.031046628638 0.000000106820 -756.031046789285 -0.000000160647 -756.031046807607 -0.000000018322 -756.031046808281 -0.000000000674 -756.031046808367 -0.000000000085 -756.031046808365 0.000000000002 -756.031046808 17 7.533778189584e+02 -4.778800142319e+03 1.758946022507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477209. IVT= 191908 IEndB= 191908 NGot= 4160749568 MDV= 3756098200 LenX= 3756098200 LenY= 3756041115 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12673183e-01 1.05132061e-01 -1.27258674e+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 8 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 -0.010696265 -0.005910062 0.057728017 0.000142752 0.004184232 0.008441718 0.009130889 0.003594733 -0.010862787 0.000294731 -0.008710159 0.013084645 0.009134806 -0.010122917 -0.000618987 0.014629910 0.005215550 0.000538420 0.006133941 -0.000949707 -0.000079148 -0.007267958 -0.003972181 -0.000856891 -0.003331165 -0.007306109 -0.049026753 -0.004176534 0.004629258 0.019112487 0.005277011 -0.004924340 0.002588947 0.001980270 -0.010108226 -0.003488697 -0.003571222 -0.012236638 0.007199952 -0.005996891 0.008632222 -0.000278043 0.000063459 -0.013830712 -0.006684247 -0.007709906 0.003554448 -0.013520937 -0.003035046 0.021174392 -0.003233757 -0.000841379 0.020932240 -0.014001012 -0.006692289 0.004158987 0.001110464 0.003275923 0.003222893 -0.008405638 0.005875113 0.003648309 -0.003221917 -0.006559523 0.005730905 -0.003124032 -0.007257389 -0.003379434 -0.003138716 -0.005894978 -0.001408014 0.002744111 0.003871870 0.001888981 0.005918349 -0.004086533 -0.004309138 -0.004523427 -0.004533489 0.001646542 0.006703369 0.003720680 0.001820865 0.005461712 0.005945395 -0.004670049 0.001352071 0.003611431 0.006543903 -0.003137757 0.002531352 -0.002424336 -0.007164596 -0.001525521 -0.006355663 0.003200001 -0.002842516 -0.000378991 0.006619847 0.004974307 -0.001008348 0.003981563 0.002077672 0.006995571 0.000654240 -0.002077107 0.002420121 0.005146970 0.004991314 0.000804470 -0.004967671 -0.003210048 -0.005396165 -0.000873187 0.003386013 -0.004638470 -0.003570808 0.000119107 0.002093520 -0.007264303 -0.005359169 0.001011816 -0.003240429 0.004645953 -0.002268041 0.003156427 -0.001373586 0.007217015 -0.002715005 -0.003342711 -0.004565302 0.005225774 0.005286648 -0.002999307 0.004818938 -0.000644794 0.007309103 -0.003091414 0.000925473 -0.006557767 -0.003697864 0.057728017 0.008902442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.056197285859 -756.056226262268 -0.000028976409 -756.056226250270 0.000000011998 -756.056226301103 -0.000000050833 -756.056226319711 -0.000000018608 -756.056226322487 -0.000000002776 -756.056226322537 -0.000000000050 -756.056226322565 -0.000000000028 -756.056226323 8 7.519405492484e+02 -4.725955968625e+03 1.733468671376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477209. IVT= 191908 IEndB= 191908 NGot= 4160749568 MDV= 3756098200 LenX= 3756098200 LenY= 3756041115 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= 28441 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 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 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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 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 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 C 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 1.13249 0.85919 0.96848 0.86744 1.31771 1.03311 1.03239 0.44688 0.38551 0.21984 1.15917 0.83105 0.82181 0.73699 0.96143 1.17024 0.97870 0.08445 0.48907 0.14934 1.17440 0.81381 0.71812 0.58565 0.85105 0.85438 0.85675 0.01660 -0.05689 -0.08539 1.17428 0.81411 0.72097 0.66822 0.87248 0.87935 0.90853 0.14749 0.13836 0.17286 1.17431 0.81412 0.71978 0.67931 0.91613 0.86423 0.87074 0.20485 0.07024 0.16683 1.17439 0.81405 0.72291 0.57830 0.88597 0.83916 0.86166 0.08311 0.04541 0.04179 1.17429 0.81419 0.72086 0.64989 0.91969 0.85569 0.88114 0.16653 0.09053 0.13434 1.17429 0.81417 0.72090 0.64890 0.88265 0.85311 0.91845 0.14390 0.06224 0.19277 1.17457 0.81388 0.78304 0.32308 0.88563 0.72075 0.86116 0.08310 0.19550 0.03766 1.17440 0.81412 0.73591 0.55061 0.77789 0.90076 0.89982 0.00032 0.08353 0.12496 1.17432 0.81424 0.72418 0.62708 0.87734 0.89539 0.87492 0.16615 0.11698 0.12274 1.17433 0.81422 0.72508 0.61388 0.85759 0.88625 0.90005 0.08250 0.18168 0.18506 1.17432 0.81419 0.72697 0.62347 0.92261 0.84893 0.88075 0.22399 0.10175 0.11495 1.17431 0.81419 0.72351 0.64606 0.89013 0.88948 0.87567 0.18820 0.15581 0.15974 1.17432 0.81427 0.72418 0.62482 0.90450 0.88537 0.85737 0.19178 0.14434 0.11432 1.17433 0.81429 0.72507 0.61300 0.91475 0.83463 0.89362 0.23424 0.07239 0.16529 1.17424 0.81427 0.72195 0.71874 0.92546 0.88911 0.89406 0.25008 0.18762 0.17272 1.17425 0.81428 0.72278 0.70817 0.89169 0.91441 0.89916 0.18401 0.22718 0.21172 0.51312 0.24517 0.51615 0.30044 0.51468 0.27003 0.51770 0.31356 0.51832 0.30367 0.51243 0.25328 0.51551 0.29810 0.51530 0.29437 0.51637 0.25566 0.51542 0.21783 0.51545 0.28889 0.51580 0.29523 0.51577 0.28669 0.51545 0.28176 0.51405 0.28251 0.51309 0.23639 0.51399 0.25796 0.51416 0.26499 0.49797 0.20697 0.51555 0.26699 0.51638 0.26121 0.51672 0.27009 0.51596 0.26001 0.51144 0.26472 0.51138 0.28552 0.51150 0.23566 0.51144 0.27194 0.51032 0.27611 0.51433 0.25576 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 O 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 -0.263049 -0.382241 0.271531 -0.496665 -0.480551 -0.046754 -0.407148 -0.411385 0.121630 -0.062321 -0.393340 -0.420652 -0.431941 -0.517096 -0.435284 -0.441601 -0.748242 -0.747645 0.241713 0.183413 0.215287 0.168744 0.178009 0.234286 0.186387 0.190325 0.227979 0.266747 0.195663 0.188961 0.197537 0.202792 0.203438 0.250523 0.228053 0.220851 0.295064 0.217459 0.222412 0.213188 0.224030 0.223842 0.203102 0.252845 0.216622 0.213573 0.229909 0.00000 -5.57222799e-01 6.94279914e-02 -1.31022116e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4163 0.1765 -3.3302 3.6232 -104.9257 -111.9291 -119.1579 0.1860 -0.2930 -1.5930 7.0785 0.0752 -7.1537 0.1860 -0.2930 -1.5930 -34.7364 -3.3826 -0.0586 -2.1869 -2.0228 15.4710 -4.6440 -3.4562 7.1147 0.7806 -4003.9050 -1993.0396 -927.3146 -83.5180 20.5239 -99.5768 -14.4289 38.7845 4.6663 -1023.7531 -825.3103 -481.9015 2.3532 15.7261 -40.6603 0 -756.0562263 6.315E-9 1.162E-5 5.2627026,0.0558889,-5.3185915,0.1383178,-0.2178057,-1.1843919 C01 [X(C16H29N1O1)] -0.5572228 0.069428 -1.3102212 @ -0.000008683 -0.000004609 0.000035737 0.000009943 0.000014695 -0.000023997 -0.000020386 0.000043819 -0.000003972 -0.000010549 -0.000001870 0.000014627 0.000006586 -0.000032209 -0.000004779 0.000032818 -0.000007811 0.000017031 0.000004329 -0.000009408 -0.000005107 0.000003632 0.000004746 -0.000002904 0.000022448 -0.000012137 -0.000039403 -0.000010061 0.000008829 0.000001292 0.000000713 0.000018443 0.000016921 -0.000012111 0.000000788 0.000002306 0.000002164 -0.000003944 0.000014320 0.000008125 -0.000014249 -0.000017257 0.000035711 0.000014299 0.000015018 -0.000027643 -0.000005505 -0.000002439 -0.000005849 0.000007776 -0.000014469 -0.000009850 0.000015965 -0.000011586 -0.000005320 0.000001351 0.000011242 -0.000000931 -0.000005792 0.000000797 0.000005898 -0.000010508 0.000009294 -0.000001753 -0.000003945 -0.000000228 -0.000007944 -0.000001689 0.000003024 -0.000002608 0.000003634 0.000008790 0.000005679 0.000010556 0.000004829 0.000001257 -0.000005027 0.000000273 0.000000319 0.000009362 0.000005268 -0.000000384 -0.000004768 -0.000002598 -0.000003704 0.000001042 0.000018629 0.000010673 0.000009988 0.000002314 0.000005454 0.000011411 -0.000002170 0.000001246 -0.000004474 -0.000000224 -0.000000992 -0.000000617 0.000002451 -0.000003489 -0.000007022 -0.000016583 -0.000008108 -0.000002469 -0.000016411 -0.000007556 -0.000013358 0.000000933 -0.000006689 -0.000008767 -0.000000349 -0.000005855 -0.000003739 0.000006945 -0.000003500 -0.000007321 -0.000010695 0.000021714 0.000005663 -0.000008911 0.000004273 -0.000004559 -0.000013678 -0.000004747 0.000003137 0.000006383 -0.000004127 0.000001637 -0.000000938 -0.000009370 -0.000003963 -0.000000007 -0.000002304 0.000002161 0.000000032 -0.000002645 -0.000001801 0.000000920 0.000004176 -0.000007740 -0.000000670 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,15,16,7,8,13,14,4,5,6,10,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:15.3,18.1/rA:47O1NCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s3;s2;s7;s8s11;s10;s10;s13;s14s15;s6;s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000091885 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,7,8,13,14,4,5,6,10,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:15.3,18.1/rA:47O1NCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s3;s2;s7;s8s11;s10;s10;s13;s14s15;s6;s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12508.inp" -scrdir="/scratch/" chk=000091885-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 000091885 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000388 0.000096 0.075747 0.019296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457649e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.4905066048 238 548 238 70 70 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,15,16,7,8,13,14,4,5,6,10,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:15.3,18.1/rA:47O1NCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s3;s2;s7;s8s11;s10;s10;s13;s14s15;s6;s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307799 0.000000 2.501583 2.502777 0.000000 2.787272 3.801862 1.556658 0.000000 3.632204 2.951587 1.568114 2.598101 0.000000 3.465027 3.051060 1.592607 2.588101 2.573714 0.000000 3.225036 4.483628 2.662275 1.551551 3.107422 4.026292 0.000000 3.820229 3.366202 2.641903 3.259223 1.552625 3.995848 3.010418 0.000000 1.272866 1.383739 1.564513 2.528094 2.563058 2.531692 3.250097 3.041012 0.000000 2.827890 1.480196 3.905339 5.035411 4.357461 4.405508 5.549321 4.471750 2.509846 0.000000 4.470569 5.182782 3.332720 2.607512 3.021909 4.666743 1.550166 2.620475 4.189578 6.339711 0.000000 4.630752 4.761066 3.509711 3.452435 2.615792 4.919075 2.618856 1.552425 4.132945 5.833809 1.552876 0.000000 3.348824 2.515281 4.646089 5.591664 4.808648 5.523708 5.685325 4.394666 3.270486 1.553635 6.327303 5.613730 0.000000 4.318434 2.485211 4.950538 6.276177 5.163082 5.132882 6.898815 5.378543 3.792713 1.548434 7.535624 6.863997 2.419823 0.000000 4.552082 3.090033 5.189118 6.328069 4.897108 6.007456 6.398049 4.373065 4.112117 2.457131 6.709275 5.687237 1.554558 2.498989 0.000000 5.094875 3.131650 5.439218 6.797297 5.204024 5.850540 7.190623 5.104682 4.449779 2.475830 7.541378 6.581486 2.489894 1.563492 1.569296 0.000000 3.474770 3.656846 2.617351 3.078409 3.972704 1.549170 4.587810 5.239410 3.010795 4.706531 5.582038 6.074659 5.971184 5.506804 6.746084 6.545687 0.000000 4.873931 4.458322 2.635121 3.200046 3.056971 1.549310 4.568853 4.579868 3.950547 5.866208 4.859065 5.234259 6.918785 6.467552 7.229431 7.031497 2.534851 0.000000 2.480439 3.978102 2.162918 1.104321 3.523078 2.850473 2.159484 4.168255 2.628871 5.027572 3.519838 4.422707 5.685385 6.341481 6.643366 7.076557 2.747333 3.661934 0.000000 3.850915 4.641913 2.177613 1.108567 2.939701 2.705511 2.162731 3.811835 3.473826 5.967698 2.771827 3.807184 6.603903 7.099567 7.233127 7.602631 3.240610 2.742368 1.783400 0.000000 4.507947 4.007177 2.188426 2.779346 1.106659 2.861737 3.274969 2.180191 3.513865 5.441155 2.847906 2.675983 5.910946 6.196824 5.946513 6.213089 4.298330 2.754251 3.816283 2.696122 0.000000 4.112442 2.758928 2.193796 3.533873 1.111755 2.663780 4.189056 2.188357 2.886006 4.120250 4.102514 3.488417 4.701258 4.606039 4.544759 4.563569 4.136816 3.147057 4.338075 3.837479 1.760647 0.000000 3.779241 2.648545 2.179607 3.514786 2.757381 1.112447 4.824480 4.139981 2.680759 3.928262 5.361377 5.318302 5.154151 4.360635 5.458625 5.062753 2.156096 2.150943 3.795708 3.743491 3.220756 2.392134 0.000000 2.659279 4.086711 2.898654 2.190791 3.353848 4.398070 1.106033 2.918599 2.928296 4.927351 2.204355 2.746773 4.857923 6.352007 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5.049980 6.396894 5.591691 4.356022 0.000000 5.255209 6.169116 4.396939 3.497673 4.112220 5.728156 2.189075 3.522976 5.147358 7.234676 1.108290 2.169179 7.076049 8.480614 7.480811 8.436937 6.549253 5.869821 4.264126 3.599943 3.894838 5.176716 6.457484 2.708092 2.345631 4.324545 3.871247 7.558443 0.000000 5.025079 5.551627 3.389043 2.670078 3.017490 4.430361 2.169983 3.076872 4.578452 6.848863 1.109764 2.191591 7.028606 7.947977 7.339696 7.997341 5.413299 4.273839 3.660948 2.386209 2.457635 4.045238 5.187058 3.081555 2.647183 3.897495 3.750488 7.215500 1.767556 0.000000 5.646226 5.526191 4.212720 4.228026 3.049583 5.440137 3.526180 2.187516 5.018917 6.653438 2.176205 1.109047 6.453809 7.536585 6.317916 7.121523 6.723994 5.486439 5.272907 4.350381 2.789475 3.760370 5.787773 3.815653 4.327571 2.375619 3.065396 7.320129 2.596672 2.381408 0.000000 4.890204 5.174898 4.293502 4.172066 3.523597 5.799622 3.064002 2.168368 4.597710 6.028472 2.185078 1.108445 5.527092 7.104891 5.608139 6.717107 6.859303 6.261563 5.010126 4.670620 3.747595 4.323141 6.158677 2.860861 3.820715 2.582242 2.370969 6.608507 2.368344 3.066423 1.773125 0.000000 3.964465 3.434596 5.601621 6.455198 5.885627 6.416213 6.517712 5.457552 4.132886 2.174941 7.258973 6.601800 1.107214 2.786371 2.204351 2.984514 6.679159 7.867267 6.414784 7.501560 6.988343 5.786885 6.044606 5.616961 7.280222 5.585373 4.463363 2.430560 7.945751 8.008886 7.474336 6.423510 0.000000 2.864497 2.697494 4.303540 5.003524 4.483093 5.435209 4.860296 3.857054 2.989978 2.212747 5.514804 4.871968 1.102342 3.402532 2.239470 3.436991 5.906791 6.789997 5.120230 6.056522 5.548187 4.625556 5.276230 3.942497 5.666043 4.136998 2.793401 2.674299 6.172647 6.316844 5.794363 4.677238 1.782862 0.000000 4.640709 2.649904 4.866854 6.282878 5.117639 4.710768 7.118807 5.629354 3.941497 2.221967 7.742015 7.149811 3.406272 1.105553 3.415585 2.243829 5.062787 5.946334 6.352636 6.981038 6.057866 4.429390 3.801931 6.725985 8.032436 5.629382 5.196639 2.737785 8.754990 8.007419 7.749476 7.544981 3.852573 4.286261 0.000000 4.887517 3.399151 5.870497 7.108124 6.206413 6.017315 7.709389 6.371700 4.590709 2.165777 8.448780 7.817163 2.808793 1.105132 3.057786 2.202413 6.183637 7.401381 7.048508 7.973692 7.252531 5.695299 5.275497 7.086730 8.558442 6.382461 5.675523 2.432520 9.357333 8.912400 8.538927 7.981927 2.729041 3.858194 1.778277 0.000000 3.216791 1.021199 2.622457 4.117051 2.643971 2.931553 4.870108 3.246978 2.083068 2.159825 5.319330 4.748596 3.107662 2.582412 3.195236 2.949217 3.849455 4.132468 4.482356 4.786931 3.634351 2.091726 2.268491 4.626625 5.871738 3.420889 3.003417 2.940964 6.360782 5.547509 5.338681 5.280781 4.084003 3.396488 2.484123 3.643412 0.000000 5.431927 4.168858 6.221317 7.280629 5.869853 7.100550 7.202315 5.165602 5.123330 3.394210 7.452926 6.349997 2.215896 3.313007 1.104147 2.232474 7.821738 8.312172 7.589836 8.208899 6.893774 5.548300 6.561967 6.399887 8.143073 4.801617 4.422728 4.243861 8.130471 8.155768 6.947991 6.109429 2.429147 2.792407 4.287560 3.604334 4.296869 0.000000 4.535609 3.074545 4.744234 5.860568 4.172556 5.691407 5.826722 3.481310 3.936802 2.967085 5.923303 4.770256 2.194945 3.203293 1.105652 2.211261 6.635932 6.767106 6.342268 6.697015 5.158465 3.857979 5.213365 5.184110 6.851920 3.072120 2.899440 3.999436 6.685655 6.529153 5.312022 4.710834 3.075523 2.440167 3.922973 3.971066 3.004478 1.775883 0.000000 5.431378 3.251258 5.255845 6.704901 4.786347 5.560747 7.164427 4.807719 4.561891 3.083034 7.343126 6.316092 3.284423 2.218482 2.216668 1.106229 6.452497 6.559209 7.118401 7.389319 5.695118 3.982457 4.697587 6.726685 8.219016 4.352437 4.515609 4.115722 8.282150 7.677601 6.709977 6.574506 3.970363 4.066275 2.436175 3.055783 2.721758 2.926111 2.347270 0.000000 6.085871 4.196086 6.538945 7.894134 6.285774 6.894659 8.263766 6.135864 5.516577 3.361689 8.600003 7.586058 3.222560 2.212583 2.229177 1.104327 7.533301 8.060324 8.145175 8.705013 7.276556 5.606487 6.058593 7.645351 9.256511 5.738333 5.600337 4.196238 9.469842 9.073941 8.092120 7.657252 3.404477 4.229775 2.832845 2.377303 4.022401 2.396828 2.989973 1.770915 0.000000 3.776432 4.470322 2.969493 2.844892 4.381111 2.205600 4.325031 5.580567 3.553116 5.529698 5.393820 6.156817 6.672442 6.477296 7.537704 7.487596 1.105178 2.774738 2.329425 2.810517 4.537902 4.769478 3.090167 4.776056 4.550333 6.470659 5.572958 5.238736 6.256323 5.165191 6.813128 6.940280 7.365348 6.455392 6.111648 7.135377 4.742483 8.592208 7.370503 7.416082 8.500660 0.000000 4.458283 4.326399 3.566903 4.129684 4.754781 2.190640 5.660492 6.120167 3.940346 5.277329 6.577072 7.023654 6.668650 5.827193 7.359825 6.940337 1.105967 2.789195 3.822769 4.147793 5.007338 4.724963 2.448011 5.990096 6.100018 6.799063 6.129169 5.040148 7.560494 6.313335 7.594487 7.852229 7.334736 6.742963 5.200641 6.446278 4.377957 8.444137 7.309055 6.790780 7.858697 1.783165 0.000000 2.798103 3.194561 2.814288 3.318602 4.264529 2.213869 4.666024 5.315935 2.596141 3.982032 5.829895 6.238344 5.265304 4.881636 6.211492 6.055796 1.104346 3.513473 2.785451 3.793565 4.819535 4.422020 2.559579 4.725840 5.119616 6.095898 5.040323 3.575874 6.767585 5.865548 7.014848 6.883298 5.854185 5.239254 4.559945 5.435215 3.635602 7.247925 6.252053 6.142275 7.006060 1.783576 1.790035 0.000000 5.082041 5.124923 2.929716 2.916609 3.467493 2.211279 4.220912 4.855474 4.353057 6.535802 4.519196 5.200603 7.500436 7.307696 7.925063 7.884914 2.844085 1.105259 3.348574 2.138510 2.980233 3.854911 3.092764 5.044548 4.634214 5.582474 5.370258 6.674829 5.420611 3.818399 5.452628 6.228134 8.436119 7.229373 6.869682 8.220576 4.943057 8.989017 7.422537 7.469297 8.943799 2.634795 3.227683 3.848347 0.000000 5.614609 5.068681 3.581265 4.180465 4.055301 2.183943 5.614290 5.601618 4.712960 6.382946 5.958523 6.325506 7.580006 6.812924 7.876063 7.483682 2.715097 1.106271 4.469746 3.708626 3.787865 3.951399 2.489233 6.248313 6.165495 6.121528 6.060199 6.542603 6.956401 5.342555 6.544747 7.352283 8.479321 7.567627 6.139699 7.688491 4.694295 8.972864 7.499689 6.985207 8.453447 3.019088 2.508984 3.756383 1.780288 0.000000 5.356677 4.638469 2.918397 3.632758 2.731525 2.221247 4.770978 4.216865 4.296152 6.086629 4.721724 4.862684 7.009303 6.576993 7.094608 6.903319 3.514669 1.104038 4.333254 3.175351 2.204140 2.675529 2.501050 5.430004 5.497277 4.630591 4.901804 6.493352 5.737477 4.067276 4.920305 5.933696 8.027676 6.889211 6.074473 7.588791 4.121721 8.145306 6.506279 6.291851 7.916958 3.829035 3.775236 4.393519 1.788524 1.781787 0.000000 C16H29NO 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 0 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,15,16,7,8,13,14,4,5,6,10,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:15.3,18.1/rA:47O1NCCCCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s3;s2;s7;s8s11;s10;s10;s13;s14s15;s6;s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5544586 0.2967312 0.2438690 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= 13861 NPrTT= 68361 LenC2= 12885 LenP2D= 41308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.70D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -755.563024206812 -755.567781213891 -0.004757007078 -755.888560534646 -0.320779320756 -755.558443690289 0.330116844357 -756.010922672472 -0.452478982183 -756.053624697027 -0.042702024555 -756.055984440353 -0.002359743326 -756.056093208994 -0.000108768641 -756.056104333809 -0.000011124815 -756.056096534684 0.000007799125 -756.056097590230 -0.000001055546 -756.056097500577 0.000000089653 -756.056097682641 -0.000000182064 -756.056097727237 -0.000000044595 -756.056097727614 -0.000000000377 -756.056097727696 -0.000000000081 -756.056097727718 -0.000000000023 -756.056097728 17 7.519410715192e+02 -4.725956409943e+03 1.733468734091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477613. IVT= 192312 IEndB= 192312 NGot= 4160749568 MDV= 3756097796 LenX= 3756097796 LenY= 3756040711 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= 28441 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411298798. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.77D+02 4.57D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.23D+01 1.56D+00. 141 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.39D-02 1.35D-02. 141 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.48D-05 2.30D-04. 57 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 6.26D-10 1.59D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.07D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 624 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.015 0.065 173.825 3.439 -0.683 158.040 286.982 -0.732 260.625 9.866 -6.834 297.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3450S 2017-06-18T18:59:38.000+02:00 -18.71769 -14.01323 -9.98213 -9.93248 -9.91158 -9.90532 -9.89851 -9.89629 -9.89356 -9.89080 -9.88625 -9.88593 -9.88279 -9.88077 -9.87858 -9.87466 -9.87377 -9.87272 -0.93104 -0.83494 -0.75721 -0.74072 -0.71219 -0.67441 -0.66605 -0.64167 -0.63921 -0.61089 -0.58572 -0.57403 -0.54416 -0.52162 -0.51592 -0.50311 -0.48644 -0.47774 -0.43893 -0.43025 -0.42112 -0.41534 -0.40387 -0.39630 -0.39015 -0.38008 -0.37185 -0.35713 -0.35476 -0.35171 -0.34394 -0.33643 -0.32686 -0.32549 -0.31975 -0.31157 -0.30647 -0.30163 -0.29936 -0.29717 -0.29506 -0.29273 -0.28989 -0.27889 -0.27468 -0.27193 -0.26388 -0.25759 -0.25226 -0.24746 -0.20435 -0.18531 -0.01428 0.03943 0.07331 0.08376 0.09073 0.09188 0.09785 0.10332 0.10504 0.11067 0.11528 0.12108 0.12398 0.12572 0.12834 0.13300 0.14110 0.14195 0.14624 0.14819 0.15556 0.15950 0.16400 0.16688 0.17245 0.17782 0.18037 0.18243 0.18916 0.19457 0.19549 0.20116 0.20516 0.20900 0.21265 0.22188 0.23106 0.23449 0.23792 0.24273 0.24377 0.25332 0.25662 0.25995 0.26962 0.27602 0.27883 0.28125 0.29011 0.29229 0.29578 0.30565 0.30669 0.31747 0.32000 0.32614 0.33423 0.33663 0.33762 0.34317 0.35309 0.35857 0.37209 0.37345 0.38050 0.39235 0.40772 0.41556 0.41950 0.42185 0.43204 0.43554 0.44188 0.44408 0.44746 0.45324 0.46082 0.46645 0.47865 0.48235 0.48751 0.50009 0.50659 0.52014 0.53609 0.55972 0.56096 0.57263 0.57835 0.59812 0.60324 0.61907 0.62503 0.66040 0.67492 0.70904 0.74218 0.76015 0.79510 0.82045 0.83772 0.86483 0.87250 0.90830 0.91361 0.92798 0.94276 0.94686 0.96173 0.96835 0.97376 1.00079 1.00990 1.02393 1.02860 1.03918 1.04199 1.05852 1.06654 1.07210 1.07523 1.10936 1.11633 1.12408 1.13574 1.13859 1.14086 1.15685 1.15945 1.17241 1.17987 1.18318 1.20159 1.21269 1.22608 1.25232 1.25807 1.26818 1.28601 1.31043 1.34961 1.36899 1.38439 1.39130 1.42443 1.47299 1.49881 1.57733 1.59923 1.81697 22.44754 22.48339 22.52912 22.59302 22.60303 22.60742 22.61988 22.63618 22.65640 22.66564 22.67441 22.68263 22.68729 22.70613 22.73514 22.74003 31.54801 41.61881 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 O 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 -0.262895 -0.382283 0.271141 -0.496546 -0.480541 -0.046202 -0.406877 -0.411147 0.121371 -0.062098 -0.393487 -0.420726 -0.432043 -0.517171 -0.435261 -0.441730 -0.748333 -0.747667 0.241682 0.183407 0.215341 0.168700 0.177893 0.234240 0.186327 0.190300 0.227948 0.266782 0.195661 0.188972 0.197552 0.202793 0.203463 0.250535 0.228056 0.220836 0.295002 0.217466 0.222402 0.213220 0.224058 0.223838 0.203108 0.252870 0.216597 0.213556 0.229893 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 O N C C C C C C C C C C C C C C C C -0.262895 -0.087282 0.271141 -0.071458 -0.096500 0.131692 0.013690 0.007101 0.121371 0.204683 -0.008854 -0.020380 0.021954 -0.068280 0.004606 -0.004452 -0.068517 -0.087620 0.00000 -5.16983009e-01 1.15330460e-01 -1.32357785e+00 1.92015258e+02 6.46860497e-02 1.73825017e+02 3.43892707e+00 -6.82936576e-01 1.58040357e+02 -23.8980 -11.9882 -3.5526 0.0003 0.0004 0.0005 12.5942 38.4373 46.3569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5667 38.2622 46.0453 52.6298 67.2658 88.3836 97.5105 112.8693 159.9406 165.5590 194.7489 206.6652 221.5133 229.4450 235.0958 267.5218 301.6811 328.1597 343.5541 356.0140 368.9205 399.2452 416.5650 443.6340 490.8557 508.8777 515.3431 518.7433 570.8892 628.0777 675.5486 701.5782 722.5516 750.0064 780.6778 799.5654 812.6906 846.8714 854.0152 867.9867 874.6827 880.5711 892.3014 900.4429 914.7803 915.2729 948.1217 950.7131 958.2409 978.8074 1007.7807 1019.5103 1025.7308 1037.0955 1049.5860 1064.7030 1065.6736 1082.8213 1109.4406 1128.6145 1147.9903 1149.0353 1162.4804 1173.8639 1178.8343 1186.0526 1197.4927 1200.9612 1210.4747 1221.1853 1232.1017 1250.7255 1258.1932 1275.7509 1285.2660 1290.2937 1299.9768 1307.7033 1310.7972 1316.9501 1318.5705 1329.1328 1336.6986 1338.1154 1349.7212 1350.8008 1356.9212 1365.0370 1381.1716 1397.2607 1451.2113 1454.6701 1463.4126 1464.1385 1466.8877 1470.3033 1472.1591 1473.7375 1474.1573 1477.4916 1484.1416 1485.6181 1489.4909 1490.6621 1494.3168 1583.8145 2938.5101 2945.0803 2955.9863 2965.9313 2977.4081 2977.6408 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