Gaussian 09 GINC-KIMIK2064 CBGUSER 000096754 EM64L-G09RevD.01 29-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 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,13,14,7,8,11,12,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OONNC3C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s2s6;s1s3;s2s4;s3;s4;s9;s10s15;s13;s14;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4638.inp" -scrdir="/scratch/" chk=000096754.chk nprocshared=4 mem=3GB #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 000096754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 9 11 10 12 7 11 13 8 12 14 6 7 9 8 10 29 30 31 32 15 16 33 34 35 36 17 37 38 18 39 40 16 41 42 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 51 52 1.373 1.4382 1.3729 1.4381 1.4677 1.4638 1.461 1.4677 1.4638 1.4612 1.4107 1.5112 1.4054 1.5111 1.4055 1.0978 1.0942 1.0978 1.094 1.3953 1.3952 1.0989 1.0961 1.0989 1.0961 1.5056 1.0992 1.0984 1.5055 1.0991 1.0983 1.3911 1.0867 1.0867 1.3879 1.3879 1.388 1.3879 1.3951 1.0863 1.395 1.0863 1.395 1.0863 1.3949 1.0863 1.3949 1.0852 1.395 1.0852 1.3951 1.0861 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 11 8 8 12 6 6 7 5 5 8 3 3 3 5 5 29 4 4 4 6 6 31 1 1 5 2 2 6 1 1 1 3 3 33 2 2 2 4 4 35 3 3 3 17 17 37 4 4 4 18 18 39 9 9 16 10 10 15 13 13 19 14 14 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 11 13 13 12 14 14 7 9 9 8 10 10 5 29 30 29 30 30 6 31 32 31 32 32 5 15 15 6 16 16 3 33 34 33 34 34 4 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 16 41 41 15 42 42 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52 114.31 114.3052 108.7157 110.8158 111.1896 108.7124 110.8087 111.1823 121.8006 119.1931 118.9738 121.804 119.1895 118.9739 111.5921 111.6856 109.2112 107.8247 106.5595 109.828 111.5971 111.686 109.2079 107.8208 106.5622 109.8271 123.0559 116.0692 120.8608 123.0542 116.0754 120.856 113.8677 108.3805 105.4692 112.2305 109.4891 106.9714 113.871 108.3908 105.4665 112.2273 109.4859 106.9665 111.8771 111.4645 109.7684 109.5134 108.4525 105.5284 111.8737 111.4608 109.7574 109.5245 108.4586 105.5299 119.9076 120.5116 119.5807 119.9145 120.5073 119.5782 119.5161 119.4783 121.0056 119.5159 119.4834 121.0007 119.4995 121.448 119.0465 119.502 121.4436 119.0484 119.4938 121.1237 119.3824 119.4953 121.1231 119.3815 120.0038 120.1492 119.8449 120.0042 120.1573 119.8364 120.0129 120.0024 119.9847 120.0149 119.9995 119.9856 119.9843 120.0078 120.0078 119.9829 120.0049 120.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 12 12 10 10 10 11 11 11 13 13 13 7 7 7 13 13 13 7 7 7 11 11 11 12 12 12 14 14 14 8 8 8 14 14 14 8 8 8 12 12 12 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 37 37 38 38 4 4 39 39 40 40 9 9 41 41 13 13 21 21 13 13 19 19 14 14 22 22 14 14 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 1 1 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 11 11 11 10 10 12 12 12 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 5 15 3 33 34 6 16 4 35 36 5 29 30 5 29 30 1 33 34 1 33 34 17 37 38 17 37 38 6 31 32 6 31 32 2 35 36 2 35 36 18 39 40 18 39 40 8 10 8 10 3 29 30 3 29 30 1 15 1 15 4 31 32 4 31 32 2 16 2 16 16 41 16 41 15 42 15 42 19 21 19 21 19 21 20 22 20 22 20 22 10 42 10 42 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24 52 -12.2332 169.1263 44.0805 -81.5796 164.1461 -12.2545 169.1125 44.0995 -81.5669 164.1612 48.834 -71.9405 166.3828 171.3194 50.5449 -71.1317 -63.4358 60.1609 178.7905 174.3051 -62.0982 56.5314 59.9995 -63.0016 -179.5527 -178.9659 58.033 -58.5182 48.8235 -71.9499 166.3766 171.2931 50.5197 -71.1539 -63.438 60.1726 178.7919 174.3188 -62.0706 56.5486 60.0077 -63.0026 -179.5466 -178.9716 58.018 -58.526 -0.7911 -178.6904 -178.696 3.4047 161.9004 -75.0959 42.7649 -20.1902 102.8135 -139.3257 178.838 -2.5846 0.8733 179.4507 161.9102 -75.085 42.7742 -20.1861 102.8187 -139.3221 178.8438 -2.5865 0.8845 179.4542 179.5326 -0.5434 0.86 -179.216 179.5274 -0.5515 0.862 -179.2168 -90.0066 89.9981 34.0939 -145.9014 148.7817 -31.2137 -90.0119 89.9988 34.0896 -145.8998 148.7883 -31.201 0.022 -179.8999 -179.9028 0.1754 179.987 -0.9092 -0.0177 179.0861 -179.9953 -0.1213 0.0094 179.8834 179.9897 -0.9147 -0.0211 179.0745 179.9993 -0.1253 0.0101 179.8855 0.0019 179.4743 -179.1236 0.3489 -0.0007 179.4803 -179.1181 0.3629 0.0147 179.9916 -179.8615 0.1154 0.0226 179.9865 -179.8549 0.1089 0.022 179.892 -179.452 0.4179 0.0331 179.8995 -179.4495 0.4169 -0.0303 -179.9003 179.9928 0.1228 -0.0442 -179.9106 179.9919 0.1256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 119976 LenC2= 20008 LenP2D= 61309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.14D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00681 0.00693 0.00884 0.00915 0.00937 0.01204 0.01429 0.01453 0.01493 0.01575 0.01614 0.01680 0.01812 0.01980 0.02002 0.02074 0.02132 0.02143 0.02154 0.02155 0.02155 0.02155 0.02155 0.02158 0.02161 0.02171 0.02174 0.02183 0.02184 0.02197 0.02197 0.02205 0.02237 0.02248 0.02282 0.02356 0.04479 0.04490 0.04927 0.05250 0.06167 0.06240 0.06551 0.06660 0.06691 0.06827 0.07442 0.07537 0.09675 0.09829 0.09888 0.10085 0.10169 0.10312 0.11655 0.11734 0.11820 0.11839 0.13348 0.13689 0.15680 0.15960 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16031 0.16833 0.17003 0.18797 0.19232 0.20913 0.21272 0.21920 0.21973 0.22000 0.22000 0.22003 0.22603 0.22992 0.23472 0.24309 0.24564 0.24672 0.24980 0.24993 0.25033 0.26205 0.30260 0.30633 0.31772 0.31803 0.33512 0.33728 0.33773 0.33801 0.33805 0.33853 0.33865 0.33923 0.34117 0.34142 0.34153 0.34254 0.34342 0.34555 0.35111 0.35140 0.35193 0.35203 0.35239 0.35245 0.35249 0.35267 0.35269 0.35276 0.35287 0.35341 0.35374 0.35607 0.36822 0.36838 0.38296 0.40165 0.40168 0.40761 0.42310 0.42475 0.42873 0.42941 0.43528 0.45447 0.45759 0.46134 0.46455 0.46462 0.46646 0.46774 0.47142 0.47161 0.47502 0.47985 0.48820 0.48982 RFO step: Lambda=-6.30961129D-08. 1 2 3 0.00236389 0.00000186 0.00000000 0.00000083 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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0.00019 0.00015 0.00019 0.00015 0.00018 0.00016 0.00020 -0.00002 -0.00014 0.00006 -0.00006 -0.00002 -0.00014 0.00006 -0.00006 -0.00007 0.00005 -0.00011 0.00001 -0.00007 0.00005 -0.00011 0.00002 2.67461 2.78760 2.67462 2.78760 2.78861 2.75034 2.78334 2.78861 2.75035 2.78335 2.68575 2.88152 2.68017 2.88152 2.68017 2.12232 2.09048 2.12232 2.09048 2.67158 2.67157 2.11552 2.08029 2.11552 2.08029 2.89005 2.11456 2.09574 2.89004 2.11456 2.09574 2.65427 2.06690 2.06690 2.67582 2.67856 2.67582 2.67857 2.67255 2.07440 2.67255 2.07440 2.66859 2.07123 2.66859 2.07123 2.67157 2.07116 2.67157 2.07116 2.67476 2.07134 2.67476 2.07134 2.07099 2.07099 1.96167 1.96165 1.95180 2.01308 2.03718 1.95180 2.01307 2.03715 2.10399 2.07997 2.09921 2.10399 2.07997 2.09921 1.92685 1.94683 1.88712 1.92327 1.92179 1.85639 1.92687 1.94683 1.88712 1.92326 1.92179 1.85639 2.13427 2.03475 2.11416 2.13426 2.03476 2.11416 1.92838 1.86087 1.84711 1.97326 1.92746 1.92151 1.92838 1.86087 1.84711 1.97325 1.92747 1.92150 1.96935 1.96084 1.87111 1.89756 1.90121 1.85966 1.96935 1.96084 1.87111 1.89756 1.90122 1.85966 2.08872 2.07521 2.11925 2.08872 2.07521 2.11925 2.10134 2.10308 2.07810 2.10134 2.10307 2.07810 2.10503 2.08785 2.09031 2.10503 2.08785 2.09031 2.10194 2.06766 2.11352 2.10194 2.06766 2.11351 2.09535 2.09254 2.09528 2.09535 2.09254 2.09528 2.09886 2.09087 2.09345 2.09886 2.09087 2.09345 2.08704 2.09764 2.09850 2.08704 2.09764 2.09850 -0.29708 2.84081 0.88518 -1.26546 2.97194 -0.29715 2.84073 0.88524 -1.26540 2.97201 0.79220 -1.35240 2.89553 -3.10820 1.03039 -1.00486 -1.17476 0.90917 3.07084 2.73692 -1.46233 0.69934 1.20246 -0.95031 -2.98757 -2.73587 1.39454 -0.64272 0.79213 -1.35245 2.89548 -3.10832 1.03028 -1.00497 -1.17475 0.90918 3.07085 2.73698 -1.46227 0.69940 1.20241 -0.95036 -2.98762 -2.73598 1.39444 -0.64282 0.05278 -3.09437 -3.09440 0.04164 2.93171 -1.19319 0.84926 -0.20424 1.95405 -2.28669 3.10814 -0.02959 -0.03902 3.10644 2.93179 -1.19311 0.84933 -0.20419 1.95409 -2.28665 3.10813 -0.02959 -0.03900 3.10646 -3.13369 0.00652 0.00425 -3.13872 -3.13368 0.00653 0.00425 -3.13873 -2.53198 0.64923 -0.34451 2.83670 1.67546 -1.42652 -2.53180 0.64939 -0.34433 2.83686 1.67564 -1.42635 0.00857 -3.13160 -3.13161 0.01141 -3.09286 0.05050 0.00968 -3.13014 3.09677 -0.05696 -0.00573 3.12372 -3.09288 0.05049 0.00968 -3.13014 3.09678 -0.05695 -0.00573 3.12372 -0.00610 3.14147 3.13371 -0.00190 -0.00610 3.14147 3.13371 -0.00190 -0.00179 3.14153 -3.13092 0.01239 -0.00179 3.14153 -3.13091 0.01240 -0.00151 -3.13881 3.13409 -0.00321 -0.00151 -3.13881 3.13409 -0.00321 0.00543 -3.14045 -3.13788 -0.00058 0.00543 -3.14045 -3.13788 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.009878 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.360209e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 9 11 10 12 7 11 13 8 12 14 6 7 9 8 10 29 30 31 32 15 16 33 34 35 36 17 37 38 18 39 40 16 41 42 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 51 52 1.4153 1.475 1.4153 1.475 1.4758 1.4555 1.4729 1.4758 1.4555 1.4729 1.4212 1.5248 1.4183 1.5248 1.4183 1.1231 1.1062 1.1231 1.1062 1.4137 1.4137 1.1195 1.1008 1.1195 1.1008 1.5294 1.119 1.109 1.5294 1.119 1.109 1.4046 1.0938 1.0938 1.416 1.4175 1.416 1.4175 1.4143 1.0977 1.4143 1.0977 1.4121 1.096 1.4121 1.096 1.4137 1.096 1.4137 1.096 1.4154 1.0961 1.4154 1.0961 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 7 7 11 8 8 12 6 6 7 5 5 8 3 3 3 5 5 29 4 4 4 6 6 31 1 1 5 2 2 6 1 1 1 3 3 33 2 2 2 4 4 35 3 3 3 17 17 37 4 4 4 18 18 39 9 9 16 10 10 15 13 13 19 14 14 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 11 13 13 12 14 14 7 9 9 8 10 10 5 29 30 29 30 30 6 31 32 31 32 32 5 15 15 6 16 16 3 33 34 33 34 34 4 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 16 41 41 15 42 42 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52 112.3991 112.3983 111.8251 115.3153 116.6965 111.8253 115.3152 116.6956 120.5495 119.1732 120.2765 120.5495 119.1732 120.2765 110.406 111.5387 108.1204 110.2014 110.1099 106.3621 110.4068 111.5384 108.1203 110.201 110.1101 106.3619 122.2813 116.5853 121.1331 122.2812 116.5854 121.1331 110.485 106.6295 105.833 113.0584 110.4306 110.0928 110.485 106.6294 105.833 113.0584 110.4307 110.0926 112.8366 112.3387 107.2125 108.72 108.9372 106.5497 112.8374 112.3382 107.2124 108.7197 108.9373 106.5496 119.6747 118.9029 121.4224 119.6747 118.9029 121.4224 120.3995 120.4978 119.0653 120.3994 120.498 119.0652 120.6108 119.626 119.7631 120.6108 119.626 119.7632 120.4326 118.4708 121.0929 120.4327 118.4709 121.0927 120.0541 119.892 120.053 120.0541 119.8919 120.053 120.2563 119.7999 119.9437 120.2563 119.7999 119.9437 119.5785 120.1866 120.2344 119.5785 120.1866 120.2344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 12 12 10 10 10 11 11 11 13 13 13 7 7 7 13 13 13 7 7 7 11 11 11 12 12 12 14 14 14 8 8 8 14 14 14 8 8 8 12 12 12 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 37 37 38 38 4 4 39 39 40 40 9 9 41 41 13 13 21 21 13 13 19 19 14 14 22 22 14 14 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 1 1 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 11 11 11 10 10 12 12 12 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 5 15 3 33 34 6 16 4 35 36 5 29 30 5 29 30 1 33 34 1 33 34 17 37 38 17 37 38 6 31 32 6 31 32 2 35 36 2 35 36 18 39 40 18 39 40 8 10 8 10 3 29 30 3 29 30 1 15 1 15 4 31 32 4 31 32 2 16 2 16 16 41 16 41 15 42 15 42 19 21 19 21 19 21 20 22 20 22 20 22 10 42 10 42 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24 -17.0357 162.7546 50.735 -72.4908 170.2912 -17.0394 162.7499 50.7383 -72.4875 170.2947 45.3683 -77.5153 165.8809 -178.1793 58.9371 -57.6668 -67.3043 52.1056 175.9543 156.8911 -83.699 40.1498 68.9183 -54.4171 -171.1412 -156.7979 79.8668 -36.8573 45.3651 -77.5183 165.8782 -178.1838 58.9328 -57.6707 -67.3039 52.1059 175.9545 156.8924 -83.6977 40.1509 68.9167 -54.4185 -171.1422 -156.8003 79.8645 -36.8592 3.0411 -177.2826 -177.2848 2.3915 167.9894 -68.35 48.6754 -11.6812 111.9795 -130.9951 178.0817 -1.6992 -2.2432 177.9759 167.9942 -68.3453 48.6797 -11.6785 111.982 -130.993 178.0804 -1.6994 -2.2424 177.9777 -179.5491 0.3717 0.2437 -179.8355 -179.5479 0.3722 0.2439 -179.8359 -145.0205 37.2243 -19.7003 162.5445 96.0363 -81.7189 -145.0123 37.2324 -19.6924 162.5524 96.044 -81.7112 0.4928 -179.4253 -179.426 0.656 -177.2347 2.866 0.5524 -179.3469 177.4638 -3.2315 -0.3211 178.9836 -177.2351 2.8662 0.5521 -179.3466 177.464 -3.2309 -0.3209 178.9843 -0.3519 179.9954 179.5473 -0.1054 -0.3515 179.9957 179.547 -0.1057 -0.1107 179.9856 -179.397 0.6993 -0.1107 179.9858 -179.3974 0.699 -0.0855 -179.8326 179.5666 -0.1805 -0.0857 -179.8328 179.5665 -0.1807 0.3153 -179.9377 -179.7811 -0.0341 0.3153 -179.9377 -179.7813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,13,14,7,8,11,12,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OONNC3C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s2s6;s1s3;s2s4;s3;s4;s9;s10s15;s13;s14;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1775801 0.1601769 0.0956280 -9.97226 -9.94454 -9.94452 -9.92964 -9.92963 -9.92504 -9.92501 -9.91410 -9.91410 -9.90836 -9.90835 -9.90748 -9.90747 -9.90690 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0.59523 -0.10540 0.05359 -0.08532 0.55033 0.03828 0.00508 0.04471 -0.01413 0.23722 -0.46390 -0.08143 -0.47641 -0.03833 -0.31752 -1.02535 1.21329 1.88538 1.33338 0.83877 -1.52323 -1.63558 -1.16299 0.41640 0.19508 0.16203 -0.49772 0.38703 0.23712 0.00496 -0.16016 -0.18156 -0.24277 -0.17138 0.39970 0.26602 0.16542 0.07569 -0.07493 -0.06114 -0.14872 -0.08471 -0.03826 0.19069 0.30082 0.15348 0.15773 -0.03031 -0.25538 0.29628 0.17617 0.05545 0.20203 -0.52503 1.03953 0.20304 0.10590 0.36828 0.31220 -0.11747 -0.25197 -0.09504 0.32439 0.11552 0.38552 -0.14994 0.84467 0.44415 0.04736 -1.30435 -0.07124 -1.15855 -0.43281 -0.45838 -0.41689 0.62505 -0.08588 0.01265 1.26293 -0.55506 1.99705 1.28598 2.48353 0.64481 0.11237 -0.52429 0.06143 -0.27065 -0.85160 -0.50917 0.43109 -0.01656 -1.46100 -1.16421 0.92953 0.62718 -0.18504 0.04679 -0.00042 -0.05477 0.07006 0.04492 0.04454 0.06318 -0.06626 -0.07325 -0.01376 -0.01838 0.00252 0.00220 -0.05077 0.02951 0.00475 -0.03152 0.03703 0.00756 0.04928 0.01934 -0.00465 -0.01328 -0.02647 -0.02066 -0.00290 0.01194 0.01098 0.00050 0.00083 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 -0.0014 4.2479 0.0004 4.2479 -153.0036 -170.8121 -156.8273 0.0050 -3.8594 -0.0034 7.2107 -10.5977 3.3870 0.0050 -3.8594 -0.0034 -0.0119 20.9823 0.0052 -0.0028 4.9440 -0.0265 -0.0027 16.9751 0.0348 37.6180 -6997.7507 -6475.9972 -1140.3907 0.3923 97.0930 -0.4045 0.1063 54.1319 0.0464 -2605.7501 -1303.6838 -1279.5844 -0.0985 146.1233 0.0575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,13,14,7,8,11,12,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OONNC3C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s2s6;s1s3;s2s4;s3;s4;s9;s10s15;s13;s14;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1871263 0.1144557 0.0863513 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= 316 317 317 317 317 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 23436 NPrTT= 119976 LenC2= 19424 LenP2D= 58955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.50D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 316 316 316 316 316 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.90058673693 -1187.03989386589 -0.139307128950 -1187.24502205191 -0.205128186030 -1187.24402948667 0.000992565247 -1187.25590046233 -0.011870975660 -1187.25664444146 -0.000743979130 -1187.25666840164 -0.000023960180 -1187.25667410431 -0.000005702678 -1187.25642721094 0.000246893378 -1187.25644362331 -0.000016412370 -1187.25644273260 0.000000890710 -1187.25644384699 -0.000001114394 -1187.25644386337 -0.000000016384 -1187.25644386387 -0.000000000498 -1187.25644386394 -0.000000000065 -1187.25644386403 -0.000000000096 -1187.25644386 16 1.183077508373e+03 -7.838970120958e+03 2.930909264976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56876960e-04 1.67124954e+00 1.71379419e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.021057603 -0.004226381 -0.003140202 -0.021071350 -0.004250208 0.003159983 -0.005983715 -0.011834002 0.003038219 0.005967450 -0.011761249 -0.003016131 0.001321535 -0.002728607 -0.004194609 -0.001332644 -0.002861061 0.004201682 -0.008990915 -0.009330071 0.016683702 0.008965491 -0.009324752 -0.016618275 -0.014549701 -0.000803687 0.008019002 0.014639891 -0.000706386 -0.008068523 0.020568873 0.001706508 -0.002051575 -0.020602216 0.001701252 0.002054273 0.013404527 0.004493803 0.000975070 -0.013396222 0.004352241 -0.001018110 -0.002076694 -0.011115919 0.000480574 0.002080222 -0.011145113 -0.000469865 0.005181431 -0.019316006 -0.017677357 -0.005099757 -0.019222064 0.017663195 -0.010619685 0.011819098 -0.003301615 0.010546461 0.011688787 0.003388453 0.009513030 0.000967023 0.010560726 -0.009530822 0.000891895 -0.010495442 -0.008969660 0.007367136 -0.001353646 0.008920059 0.007439189 0.001220465 0.007837564 0.001668879 0.010058468 -0.007837633 0.001703292 -0.010125617 -0.002229716 0.010107806 0.008078885 0.002253810 0.010172090 -0.008086941 -0.004344981 0.010527254 -0.011102985 0.000890308 0.008758260 -0.000229025 0.004336223 0.010537248 0.011108469 -0.000876004 0.008820378 0.000156256 -0.009413364 0.003081018 -0.012569667 0.005030240 -0.000120725 0.001434401 0.009434691 0.003079930 0.012586579 -0.005064199 -0.000130699 -0.001430549 -0.006522885 0.003556781 -0.012432625 0.004994372 -0.005220943 0.000884556 0.006540737 0.003573449 0.012456948 -0.004998539 -0.005215769 -0.000882453 0.004752682 -0.002554796 -0.001905108 -0.004754177 -0.002568543 0.001905415 -0.002607757 -0.002846364 -0.005810004 0.002600847 -0.002842800 0.005788485 0.003933070 -0.005421151 -0.000834731 -0.003920244 -0.005417376 0.000839477 -0.005774956 0.004591559 -0.001210369 0.005816367 0.004625061 0.001227804 0.004183893 0.001449852 0.005035623 -0.004181194 0.001451651 -0.005027208 -0.000883917 0.005446377 0.004110411 0.000861569 0.005386854 -0.004064488 0.021071350 0.007980908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.28512853602 -1187.28605085941 -0.000922323385 -1187.28605236281 -0.000001503400 -1187.28605535398 -0.000002991172 -1187.28630408338 -0.000248729400 -1187.28631317724 -0.000009093856 -1187.28631114419 0.000002033041 -1187.28631363540 -0.000002491207 -1187.28631365449 -0.000000019084 -1187.28631365529 -0.000000000803 -1187.28631365549 -0.000000000199 -1187.28631365557 -0.000000000082 -1187.28631366 12 1.181297160587e+03 -7.659745364730e+03 2.842697655194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.591833 29.115806 29.116238 22.047341 22.048126 15.958908 15.959245 15.953713 15.956352 15.957540 15.957675 15.955746 15.957678 15.955389 15.955400 15.953979 15.953031 15.955968 15.955972 15.954813 15.954815 15.956332 15.956336 15.956069 15.956073 15.954550 15.954550 15.953939 15.954899 2.404698 2.421898 1.880488 1.887720 1.554115 1.503104 1.521054 1.524244 1.567197 1.687771 1.628277 1.605897 1.606464 1.634063 1.672674 1.582958 1.786453 1.594765 1.653778 1.432376 1.450449 1.488531 1.499598 1.465269 1.615193 1.366383 1.180261 1.084394 1.311233 1.114617 1.368717 1.442487 1.249131 1.314613 1.304211 1.283220 1.382637 1.226884 1.208703 1.364958 1.276433 1.238365 1.406208 1.330351 1.261868 1.325607 1.312848 1.207284 1.489752 1.368869 1.678455 1.191017 1.604336 1.061867 1.115065 1.478359 1.441196 1.396535 1.364072 1.654371 2.119249 1.955775 1.988593 1.133123 1.128945 1.225120 1.188426 1.224971 1.694506 1.735635 1.913410 1.395373 1.381112 1.360971 1.388046 1.432428 1.747152 1.959554 1.927172 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105.843089 105.839567 1.181297160587D+03 PT11263.400S 2017-06-29T02:19:17.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13227 0.85938 0.94411 0.88852 1.07621 1.11952 1.26471 0.24075 0.29476 0.40590 1.13227 0.85938 0.94411 0.88850 1.07613 1.11962 1.26473 0.24059 0.29484 0.40590 1.15940 0.83077 0.83645 0.75139 0.94106 0.91953 1.16357 0.08447 0.05656 0.32065 1.15940 0.83077 0.83647 0.75152 0.94105 0.91952 1.16346 0.08457 0.05658 0.32056 1.17423 0.81382 0.74134 0.41300 0.90790 0.89600 0.83210 -0.05359 -0.08322 0.21831 1.17423 0.81382 0.74134 0.41302 0.90789 0.89602 0.83208 -0.05361 -0.08319 0.21832 1.17421 0.81399 0.72817 0.66216 0.80172 0.92577 0.95674 0.04052 0.13478 0.24207 1.17421 0.81399 0.72819 0.66203 0.80176 0.92581 0.95678 0.04050 0.13475 0.24207 1.17430 0.81382 0.76608 0.31073 0.77835 0.97207 0.83794 0.04161 -0.00184 0.16936 1.17430 0.81382 0.76607 0.31071 0.77838 0.97204 0.83794 0.04151 -0.00165 0.16939 1.17436 0.81410 0.74999 0.61153 0.96087 0.74340 0.89106 0.18626 0.05917 0.12507 1.17436 0.81410 0.74999 0.61150 0.96081 0.74353 0.89106 0.18625 0.05922 0.12507 1.17423 0.81409 0.72804 0.69647 0.92763 0.83582 0.91529 0.21837 0.06068 0.18774 1.17423 0.81409 0.72805 0.69647 0.92757 0.83589 0.91529 0.21833 0.06078 0.18771 1.17430 0.81406 0.74834 0.53343 0.91004 0.93179 0.80880 0.08608 0.14240 0.22109 1.17430 0.81406 0.74834 0.53340 0.91001 0.93182 0.80880 0.08595 0.14249 0.22110 1.17433 0.81389 0.75766 0.35263 0.88079 0.86883 0.86671 -0.06621 -0.05362 -0.08065 1.17433 0.81389 0.75766 0.35265 0.88073 0.86891 0.86668 -0.06608 -0.05388 -0.08057 1.17434 0.81395 0.75353 0.52323 0.88115 0.87670 0.88333 0.16928 0.07594 0.23157 1.17434 0.81395 0.75353 0.52319 0.88108 0.87679 0.88330 0.16938 0.07582 0.23153 1.17436 0.81400 0.75466 0.53212 0.88819 0.88090 0.86639 0.22053 0.16634 0.11275 1.17436 0.81400 0.75466 0.53209 0.88813 0.88101 0.86636 0.22047 0.16636 0.11280 1.17437 0.81406 0.75515 0.51054 0.88261 0.87806 0.86690 0.16046 0.13902 0.06519 1.17437 0.81406 0.75516 0.51048 0.88258 0.87820 0.86687 0.16044 0.13903 0.06523 1.17438 0.81410 0.75605 0.51113 0.87792 0.86954 0.87782 0.11545 0.05809 0.18052 1.17438 0.81410 0.75605 0.51110 0.87790 0.86964 0.87778 0.11560 0.05789 0.18053 1.17438 0.81412 0.75534 0.52162 0.86874 0.88401 0.87300 0.05860 0.16637 0.13556 1.17438 0.81412 0.75533 0.52169 0.86869 0.88406 0.87293 0.05863 0.16627 0.13562 0.51836 0.27248 0.51876 0.21373 0.51836 0.27248 0.51881 0.21363 0.52075 0.28658 0.52094 0.24118 0.52076 0.28657 0.52096 0.24112 0.51945 0.27712 0.51883 0.25539 0.51948 0.27705 0.51883 0.25539 0.51577 0.22969 0.51578 0.22968 0.52062 0.22939 0.52060 0.22944 0.51978 0.23228 0.51977 0.23229 0.52225 0.25775 0.52228 0.25766 0.52053 0.24622 0.52053 0.24623 0.52042 0.24414 0.52038 0.24424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.226126 -0.226058 -0.063856 -0.063901 0.140114 0.140085 -0.480131 -0.480093 0.137579 0.137486 -0.315811 -0.315891 -0.558377 -0.558403 -0.370307 -0.370277 0.485656 0.485683 -0.383016 -0.382923 -0.410228 -0.410240 -0.246362 -0.246421 -0.235014 -0.234984 -0.251744 -0.251718 0.209168 0.267510 0.209158 0.267561 0.192669 0.237888 0.192667 0.237921 0.203425 0.225783 0.203477 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5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13237 0.85929 0.94874 0.90640 1.09414 1.11610 1.20936 0.29844 0.30217 0.37935 1.13237 0.85929 0.94874 0.90640 1.09409 1.11614 1.20936 0.29835 0.30226 0.37935 1.15927 0.83099 0.82149 0.72792 0.95890 0.95309 1.13853 0.11866 0.10027 0.31682 1.15927 0.83099 0.82150 0.72792 0.95883 0.95320 1.13850 0.11864 0.10032 0.31679 1.17428 0.81387 0.74311 0.42047 0.89558 0.88866 0.83208 -0.04069 -0.09701 0.20144 1.17428 0.81387 0.74311 0.42047 0.89557 0.88867 0.83208 -0.04068 -0.09702 0.20143 1.17427 0.81410 0.72598 0.68970 0.79963 0.91268 0.94197 0.04136 0.12803 0.22328 1.17427 0.81410 0.72598 0.68970 0.79965 0.91267 0.94197 0.04135 0.12804 0.22326 1.17439 0.81386 0.76377 0.35809 0.76910 0.95666 0.82349 0.05581 -0.00547 0.15738 1.17439 0.81386 0.76377 0.35809 0.76912 0.95664 0.82349 0.05573 -0.00538 0.15738 1.17443 0.81415 0.74986 0.63358 0.98083 0.72910 0.85520 0.20397 0.05356 0.10582 1.17443 0.81415 0.74986 0.63358 0.98076 0.72917 0.85520 0.20393 0.05361 0.10582 1.17430 0.81414 0.72867 0.68474 0.89699 0.84423 0.90418 0.17282 0.12840 0.15109 1.17430 0.81414 0.72867 0.68474 0.89687 0.84436 0.90417 0.17267 0.12855 0.15109 1.17434 0.81409 0.74858 0.54697 0.89125 0.92487 0.81399 0.10347 0.13671 0.20729 1.17434 0.81409 0.74858 0.54697 0.89121 0.92490 0.81399 0.10339 0.13678 0.20729 1.17442 0.81399 0.75716 0.39160 0.76866 0.91401 0.89479 0.20385 -0.20732 -0.16418 1.17442 0.81399 0.75716 0.39160 0.76868 0.91400 0.89478 0.20383 -0.20733 -0.16416 1.17439 0.81406 0.75073 0.55760 0.77304 0.91686 0.92278 0.25142 0.09346 0.19203 1.17439 0.81406 0.75073 0.55760 0.77306 0.91685 0.92277 0.25139 0.09349 0.19203 1.17439 0.81403 0.75167 0.56053 0.75735 0.95263 0.90310 0.21764 0.21945 0.01954 1.17439 0.81403 0.75167 0.56052 0.75738 0.95260 0.90309 0.21760 0.21947 0.01955 1.17442 0.81415 0.75572 0.51937 0.76088 0.93730 0.90412 0.23270 0.15284 -0.03197 1.17442 0.81415 0.75572 0.51937 0.76091 0.93728 0.90411 0.23268 0.15284 -0.03195 1.17442 0.81414 0.75515 0.52675 0.75834 0.91654 0.92767 0.24030 -0.02038 0.13796 1.17442 0.81414 0.75515 0.52675 0.75837 0.91653 0.92766 0.24025 -0.02033 0.13797 1.17442 0.81417 0.75526 0.53407 0.76376 0.91785 0.91997 0.24315 0.02306 0.09877 1.17442 0.81417 0.75526 0.53407 0.76378 0.91783 0.91996 0.24315 0.02305 0.09878 0.50870 0.28114 0.51238 0.23699 0.50870 0.28114 0.51238 0.23699 0.51234 0.29280 0.51733 0.25686 0.51234 0.29280 0.51733 0.25686 0.51230 0.28717 0.51163 0.26574 0.51230 0.28717 0.51163 0.26574 0.51178 0.23652 0.51178 0.23652 0.51620 0.25234 0.51620 0.25234 0.51112 0.21511 0.51112 0.21512 0.51620 0.25850 0.51620 0.25850 0.51606 0.25657 0.51606 0.25657 0.51592 0.25591 0.51592 0.25591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.246355 -0.246353 -0.125971 -0.125960 0.168199 0.168196 -0.451005 -0.450992 0.132915 0.132904 -0.300512 -0.300520 -0.499560 -0.499568 -0.361552 -0.361547 0.453026 0.453035 -0.446367 -0.446372 -0.370315 -0.370312 -0.219533 -0.219533 -0.230898 -0.230895 -0.244494 -0.244494 0.210165 0.250634 0.210160 0.250633 0.194864 0.225807 0.194863 0.225809 0.200534 0.222634 0.200532 0.222632 0.251706 0.251706 0.231466 0.231467 0.273767 0.273758 0.225303 0.225303 0.227370 0.227370 0.228175 0.228175 0.00000 -6.43683283e-04 1.61863459e+00 -5.41852388e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0016 4.1142 -0.0001 4.1142 -167.3129 -164.8653 -149.4876 -0.0005 -6.0275 -0.0029 -6.7576 -4.3101 11.0677 -0.0005 -6.0275 -0.0029 -0.0220 45.2159 0.0002 -0.0039 13.8307 -0.0217 -0.0093 16.4987 0.0077 8.8960 -10742.3029 -5184.7148 -1807.4655 -1.0866 -475.2777 -1.0927 -0.0435 -254.7013 -0.0977 -2646.8777 -1734.3725 -1242.3265 -0.1928 -23.8214 -0.1906 0 -1187.2863137 6.976E-9 1.78E-5 -5.0241322,-3.2044262,8.2285584,-0.0003721,-4.4812629,-0.0021616 C01 [X(C24H24N2O2)] -0.0006437 1.6186346 -0.0000542 @ 0.000015596 -0.000059898 -0.000004246 -0.000016361 -0.000058109 0.000004643 -0.000037833 -0.000007695 -0.000058468 0.000037195 -0.000008042 0.000054767 -0.000006093 -0.000015173 0.000004320 0.000005831 -0.000015215 -0.000003983 0.000047257 0.000010284 -0.000001462 -0.000046717 0.000010372 0.000001021 -0.000022511 0.000015884 0.000013427 0.000023267 0.000015670 -0.000013484 0.000008024 0.000089431 0.000024932 -0.000007983 0.000086896 -0.000023509 0.000011956 0.000012910 0.000023359 -0.000012104 0.000014451 -0.000022325 -0.000000965 -0.000005517 -0.000002006 0.000000926 -0.000005474 0.000002163 -0.000019551 -0.000013447 -0.000010616 0.000019560 -0.000013463 0.000011400 0.000001555 0.000017454 -0.000002043 -0.000000725 0.000017547 0.000001757 0.000006210 -0.000006474 -0.000014659 -0.000006743 -0.000006960 0.000015281 -0.000003973 -0.000004377 -0.000019196 0.000003774 -0.000004283 0.000019023 0.000010599 0.000015923 0.000006101 -0.000010595 0.000015431 -0.000006124 -0.000004864 -0.000012815 0.000012571 0.000004966 -0.000012604 -0.000012378 -0.000008823 -0.000011956 -0.000001111 -0.000003593 -0.000002040 -0.000006291 0.000008856 -0.000011740 0.000001330 0.000003543 -0.000002090 0.000006137 -0.000003556 -0.000010328 0.000005206 -0.000000838 -0.000003158 -0.000005060 0.000003617 -0.000009939 -0.000004944 0.000000783 -0.000003271 0.000004985 0.000009033 0.000003649 -0.000002461 0.000005706 -0.000007778 0.000007328 -0.000009256 0.000003824 0.000002737 -0.000005608 -0.000008327 -0.000007726 0.000002531 0.000001368 -0.000001070 -0.000002532 0.000001359 0.000001048 -0.000003580 -0.000002045 -0.000000321 0.000003489 -0.000002086 0.000000294 -0.000011100 -0.000004293 -0.000001264 0.000011535 -0.000004231 0.000000963 0.000004068 0.000002236 0.000001112 -0.000004070 0.000002228 -0.000001146 0.000005035 -0.000002887 -0.000003101 -0.000004997 -0.000002903 0.000003116 0.000003712 0.000000871 -0.000003146 -0.000003651 0.000000830 0.000003117 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,13,14,7,8,11,12,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OONNC3C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s2s6;s1s3;s2s4;s3;s4;s9;s10s15;s13;s14;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000096754 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,13,14,7,8,11,12,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OONNC3C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s2s6;s1s3;s2s4;s3;s4;s9;s10s15;s13;s14;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5520.inp" -scrdir="/scratch/" chk=000096754-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000041 0.061761 0.024017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.346386e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2448.4642437478 328 768 328 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C24H24N2O2 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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,19,21,20,22,15,16,13,14,7,8,11,12,17,18,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OONNC3C3CCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s2s6;s1s3;s2s4;s3;s4;s9;s10s15;s13;s14;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1871263 0.1144557 0.0863513 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= 23436 NPrTT= 119976 LenC2= 19424 LenP2D= 58955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.50D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 316 316 316 317 317 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.96050869751 -1187.08368653087 -0.123177833362 -1187.26998581411 -0.186299283239 -1187.27109704798 -0.001111233869 -1187.28504356297 -0.013946514998 -1187.28593358957 -0.000890026599 -1187.28595409053 -0.000020500961 -1187.28596211770 -0.000008027170 -1187.28632129571 -0.000359178001 -1187.28633302932 -0.000011733615 -1187.28633233394 0.000000695380 -1187.28633321703 -0.000000883085 -1187.28633323395 -0.000000016926 -1187.28633323466 -0.000000000710 -1187.28633323480 -0.000000000136 -1187.28633323476 0.000000000042 -1187.28633323 16 1.181297150724e+03 -7.659745498710e+03 2.842697771003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 5.80D+02 9.84D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.41D+02 3.44D+00. 156 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 5.81D-01 7.41D-02. 156 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 3.01D-04 1.50D-03. 101 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 5.11D-08 1.90D-05. 6 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 6.66D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.88D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 734 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.471 0.000 315.254 5.922 0.003 247.124 368.512 0.003 597.468 14.467 0.009 484.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11955.700S 2017-06-29T03:09:37.000+02:00 -18.77888 -18.77888 -14.00465 -14.00464 -9.97660 -9.97660 -9.95092 -9.95089 -9.93909 -9.93909 -9.93455 -9.93454 -9.91628 -9.91628 -9.91409 -9.91382 -9.90863 -9.90863 -9.90734 -9.90734 -9.90721 -9.90721 -9.90675 -9.90675 -9.90126 -9.90125 -9.89774 -9.89741 -0.96421 -0.96327 -0.85455 -0.85346 -0.77915 -0.77676 -0.77609 -0.71224 -0.70214 -0.69501 -0.68991 -0.67423 -0.67420 -0.64294 -0.63858 -0.62509 -0.60954 -0.58149 -0.57110 -0.54723 -0.54615 -0.52942 -0.52918 -0.52052 -0.48869 -0.48221 -0.47098 -0.46425 -0.45582 -0.45568 -0.44191 -0.43417 -0.43048 -0.41678 -0.41003 -0.40635 -0.40621 -0.39871 -0.39780 -0.38752 -0.37476 -0.37449 -0.36967 -0.36884 -0.36655 -0.36516 -0.36349 -0.36037 -0.35569 -0.35460 -0.34101 -0.33132 -0.32126 -0.31654 -0.31607 -0.30506 -0.30435 -0.30001 -0.29892 -0.29287 -0.27676 -0.27512 -0.23396 -0.22717 -0.22715 -0.22324 -0.22209 -0.21374 -0.18153 -0.17993 -0.16825 -0.04062 -0.04034 -0.04007 -0.03922 -0.03261 -0.01069 0.05345 0.05609 0.06994 0.07513 0.08021 0.08965 0.08997 0.09250 0.09372 0.10003 0.10989 0.11233 0.11705 0.11769 0.12091 0.12992 0.13116 0.13368 0.13532 0.13898 0.14291 0.14306 0.14506 0.15726 0.15907 0.16081 0.16248 0.16443 0.16603 0.16748 0.17531 0.17718 0.17824 0.18935 0.19441 0.20714 0.20808 0.20886 0.21165 0.21421 0.22478 0.23131 0.23240 0.24193 0.25041 0.25077 0.26009 0.26211 0.26278 0.26636 0.27666 0.27974 0.27998 0.28217 0.28318 0.28790 0.29201 0.29832 0.30423 0.31455 0.31482 0.32079 0.32467 0.33324 0.33581 0.34402 0.35068 0.35092 0.35164 0.35886 0.35909 0.36412 0.36633 0.36918 0.37092 0.37495 0.37873 0.38331 0.38383 0.39393 0.39449 0.39678 0.39770 0.40562 0.40776 0.41059 0.41064 0.41276 0.41794 0.41936 0.42121 0.42810 0.42939 0.43059 0.43724 0.44458 0.44458 0.45597 0.45901 0.45941 0.47638 0.48543 0.49373 0.50423 0.50693 0.51071 0.52923 0.53276 0.53529 0.55584 0.56014 0.57355 0.57590 0.60031 0.61175 0.61303 0.61554 0.62940 0.63019 0.63727 0.65287 0.65628 0.66294 0.66935 0.67213 0.68436 0.70426 0.70530 0.71263 0.71360 0.72802 0.73890 0.75942 0.77918 0.80787 0.81443 0.83559 0.85351 0.86495 0.86699 0.87733 0.88017 0.90315 0.90509 0.91057 0.91097 0.91768 0.92949 0.93983 0.95274 0.96547 0.96660 0.97375 0.98530 0.99375 1.00001 1.00622 1.02905 1.04042 1.04197 1.05675 1.05859 1.05956 1.06335 1.07633 1.07769 1.08840 1.11262 1.11945 1.12987 1.14370 1.15156 1.16382 1.17846 1.18093 1.18611 1.21486 1.24745 1.25149 1.26582 1.29214 1.29375 1.32529 1.32778 1.34401 1.36482 1.43362 1.43854 1.48255 1.48926 1.49509 1.52242 1.60637 1.78568 1.84069 22.30460 22.32068 22.34754 22.50844 22.51184 22.53452 22.53661 22.55625 22.55633 22.57687 22.59945 22.61106 22.61431 22.62924 22.64871 22.65571 22.67160 22.67652 22.68779 22.69167 22.73418 22.77597 22.77669 22.82477 31.51812 31.55571 41.56437 41.59183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.246339 -0.246337 -0.126010 -0.125998 0.168122 0.168122 -0.450838 -0.450827 0.132956 0.132948 -0.300719 -0.300727 -0.499558 -0.499565 -0.361561 -0.361557 0.452822 0.452833 -0.446385 -0.446390 -0.370077 -0.370074 -0.219560 -0.219560 -0.230903 -0.230900 -0.244481 -0.244480 0.210176 0.250625 0.210171 0.250625 0.194885 0.225864 0.194884 0.225865 0.200558 0.222677 0.200556 0.222675 0.251701 0.251701 0.231477 0.231479 0.273715 0.273707 0.225315 0.225316 0.227375 0.227375 0.228161 0.228161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.246339 -0.246337 -0.126010 -0.125998 0.168122 0.168122 0.009963 0.009969 0.132956 0.132948 0.120030 0.120022 -0.076323 -0.076335 -0.109860 -0.109855 0.452822 0.452833 -0.214907 -0.214911 -0.096362 -0.096367 0.005755 0.005756 -0.003528 -0.003526 -0.016321 -0.016319 0.00000 2.91069276e-06 -1.61811933e+00 -5.65384028e-05 2.35471386e+02 4.31510187e-04 3.15254222e+02 5.92225901e+00 2.70133585e-03 2.47123868e+02 -0.0006 0.0005 0.0005 2.0560 3.8209 11.2275 12.7894 24.7682 30.0370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7682 24.7527 30.0117 30.3073 36.8779 37.5832 88.2493 96.6862 115.6222 132.0838 144.4475 183.9815 189.5177 206.2621 224.7597 259.1168 275.4726 285.2815 290.5534 309.3789 337.2476 341.9570 382.9461 406.0646 406.2425 412.7016 427.1643 456.3762 470.9761 482.6738 486.7281 501.6536 534.0893 576.8425 585.9339 596.7491 609.3960 616.0718 617.4326 663.7020 705.8667 706.2063 712.9018 726.1945 739.3144 749.4431 756.1059 802.2045 802.9823 817.2563 828.0820 862.0338 862.1089 869.0696 906.3956 914.9521 916.4677 930.4533 942.8505 968.0354 972.6045 975.3588 983.1317 984.9065 986.2307 989.6502 990.1634 992.8679 1003.5885 1004.6083 1024.5609 1024.9563 1028.6625 1058.1574 1059.4396 1080.6275 1081.0954 1137.3027 1140.1289 1148.7610 1170.1816 1170.5628 1170.5656 1181.3388 1181.3882 1197.7082 1200.9847 1201.4106 1204.8485 1209.9652 1211.8168 1223.6130 1251.4086 1256.7948 1265.9284 1293.0165 1296.4912 1308.5421 1310.1675 1344.1733 1344.2370 1361.8353 1363.7719 1380.0679 1382.0189 1389.9450 1395.5140 1396.2859 1441.6578 1441.7280 1445.7383 1451.2906 1459.5117 1459.7395 1469.4123 1470.1619 1478.1699 1482.2532 1483.3632 1484.7019 1595.8235 1595.8575 1608.4785 1611.0267 1614.4319 1614.5552 2811.3695 2811.5778 2853.1407 2853.2369 2865.8800 2866.1943 2990.1840 2990.2560 3009.4941 3013.6553 3090.6499 3090.8269 3111.5406 3111.5579 3123.9083 3123.9092 3136.2470 3136.2511 3147.2209 3147.2647 3156.2908 3162.1308 3162.1594 3177.3808 5.6171 4.5856 5.9384 4.5328 3.7741 4.1965 5.6734 3.4638 4.7382 4.4345 2.3510 5.1264 3.6830 3.8810 4.1571 3.0046 4.7695 4.2581 2.4798 2.5039 2.2219 2.8756 4.0863 2.8693 2.9246 4.7754 3.6311 3.5148 4.0491 4.1314 3.8638 5.0194 5.8026 6.0019 3.9323 4.7511 5.4573 6.3332 6.3859 5.4822 2.3810 2.1932 3.7273 4.1282 2.2660 1.6044 2.4296 4.1002 4.0514 1.4852 4.2644 1.2495 1.2761 4.3481 3.9749 1.4173 1.3795 4.5315 1.3465 2.2286 2.1666 3.6600 1.6072 1.4012 1.4824 4.8157 5.7617 1.8397 1.3966 1.3852 2.2081 2.1880 2.4594 2.2214 2.0539 1.5908 1.5980 2.3930 2.0845 1.4303 2.5882 1.0598 1.0611 1.1184 1.1220 2.0068 1.1749 1.1321 1.7521 2.1530 2.2946 1.9518 1.8092 2.7146 1.7448 1.5616 1.4989 1.4493 1.4739 1.4010 1.3499 1.8655 1.7011 2.4065 2.6974 4.0520 2.0228 2.0168 2.0409 2.1669 2.9996 1.6534 1.1354 1.1520 1.4254 1.1419 1.2653 1.8111 1.9077 1.3544 6.1475 6.1430 8.7975 7.5293 6.0903 6.1202 1.0721 1.0712 1.0699 1.0699 1.0708 1.0709 1.0870 1.0870 1.0854 1.0847 1.0921 1.0921 1.0874 1.0874 1.0861 1.0861 1.0912 1.0912 1.0956 1.0956 1.0878 1.1014 1.1014 1.0975 0.0005 0.0017 0.0032 0.0025 0.0030 0.0035 0.0260 0.0191 0.0373 0.0456 0.0289 0.1022 0.0779 0.0973 0.1237 0.1189 0.2132 0.2042 0.1233 0.1412 0.1489 0.1981 0.3531 0.2788 0.2844 0.4792 0.3904 0.4313 0.5292 0.5671 0.5393 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