Gaussian 09 GINC-KIMIK2022 CBGUSER 000210982 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.26169999999973 0 1 AuxInfo=1/0/N:28,26,27,21,22,15,25,19,20,13,14,9,18,16,17,23,24,6,12,10,11,7,8,5,4,1,2,3/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:51O1O1ONCCC3C3CC3C3C3C3C3C2CCCC3C3C3C3CCC2C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s7;s8s10;s6;s10;s11;s9;s4;s4;s4;s12;s12;s13;s14s21;s3s16;s3s17;s15s18;s19;s20;s26s27;s6;s6;s9;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26276.inp" -scrdir="/scratch/" chk=000210982.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210982 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 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 7 8 23 24 16 17 18 6 7 8 9 12 29 30 10 11 15 31 32 11 13 14 19 20 21 33 22 34 25 23 35 36 24 37 38 25 39 40 26 41 27 42 22 43 44 45 46 47 48 28 49 28 50 51 1.2017 1.2009 1.4429 1.4419 1.4995 1.5015 1.5054 1.5369 1.5527 1.554 1.5416 1.5065 1.1125 1.1123 1.4973 1.4978 1.4406 1.1179 1.1184 1.4154 1.3854 1.3852 1.4029 1.4029 1.4087 1.0907 1.4089 1.0911 1.2067 1.5359 1.1135 1.1106 1.5376 1.1111 1.1108 1.4458 1.1214 1.1189 1.3972 1.0908 1.3972 1.0906 1.3949 1.0908 1.0909 1.1036 1.1047 1.1046 1.1037 1.3986 1.089 1.3986 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 16 16 17 6 6 6 7 7 8 5 5 5 12 12 29 1 1 5 2 2 5 5 5 5 15 15 31 7 7 11 8 8 10 6 6 19 10 10 21 11 11 22 4 4 4 23 23 35 4 4 4 24 24 37 4 4 4 25 25 39 12 12 26 12 12 27 13 13 22 14 14 21 3 3 3 16 16 45 3 3 3 17 17 47 19 19 28 20 20 28 26 26 27 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 27 27 27 28 28 28 24 17 18 18 7 8 9 8 9 9 12 29 30 29 30 30 5 10 10 5 11 11 15 31 32 31 32 32 11 13 13 10 14 14 19 20 20 21 33 33 22 34 34 23 35 36 35 36 36 24 37 38 37 38 38 25 39 40 39 40 40 26 41 41 27 42 42 22 43 43 21 44 44 16 45 46 45 46 46 17 47 48 47 48 48 28 49 49 28 50 50 27 51 51 112.2044 109.8318 111.214 109.7871 110.5104 110.4834 110.6272 104.8786 110.1713 110.0283 112.9547 109.0556 109.1039 109.9753 109.986 105.488 125.7349 127.1469 107.1174 125.6175 127.3284 107.0449 113.2046 109.1325 109.0271 109.5983 109.5219 106.1086 110.4588 128.5792 120.9609 110.4731 128.5376 120.9871 120.1366 120.1383 119.7233 118.1511 120.8364 121.012 118.1316 120.8133 121.055 108.5398 108.2503 113.069 109.6269 110.0219 107.2786 108.3231 113.1423 108.4763 109.7207 109.6305 107.5049 110.7045 107.3614 113.2508 108.8802 109.7008 106.7587 120.0155 120.0434 119.9404 120.0143 120.0502 119.9348 120.877 119.2516 119.8707 120.8915 119.2363 119.8715 110.7168 102.4913 108.9621 112.1791 111.6303 110.4634 110.5869 108.9895 102.487 111.6436 112.2198 110.5132 120.2071 119.7936 119.9993 120.2075 119.7962 119.9963 119.8314 120.0829 120.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A95 A96 A97 A98 9 15 9 15 15 25 15 25 25 18 25 18 10 13 10 13 -1 -1 -2 -2 181.435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.736 180.4934 180.1172 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 24 24 24 23 23 23 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 5 5 29 29 30 30 1 1 5 5 2 2 5 5 5 5 5 31 31 31 32 32 32 7 7 13 13 7 7 11 11 8 8 10 10 6 6 20 20 6 6 19 19 10 10 33 33 11 11 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 41 41 12 12 42 42 13 13 43 43 19 19 49 49 20 20 50 50 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 23 23 23 24 24 24 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 22 22 22 22 28 28 28 28 28 28 28 28 16 45 46 17 47 48 23 35 36 23 35 36 24 37 38 24 37 38 25 39 40 25 39 40 12 29 30 12 29 30 12 29 30 1 10 1 10 1 10 2 11 2 11 2 11 15 31 32 15 31 32 15 31 32 19 20 19 20 19 20 11 13 11 13 10 14 10 14 4 39 40 4 39 40 4 39 40 8 14 8 14 21 33 21 33 22 34 22 34 26 41 26 41 27 42 27 42 22 43 22 43 21 44 21 44 3 45 46 3 45 46 3 45 46 3 47 48 3 47 48 3 47 48 28 49 28 49 28 50 28 50 14 44 14 44 27 51 27 51 26 51 26 51 -58.3504 -178.1635 64.7876 58.6117 -64.4762 178.4087 -59.1698 -178.0928 63.1972 179.0935 60.1705 -58.5395 59.3678 -62.5099 178.3006 -178.0471 60.0752 -59.1142 -63.7784 177.4964 59.9068 174.459 55.7337 -61.8559 -57.6306 179.7676 65.02 57.9893 -64.6125 -179.3601 -179.9203 57.4778 -57.2697 -59.2504 120.4553 -178.3265 1.3792 63.3063 -116.988 58.2074 -120.7502 177.3016 -1.656 -64.2344 116.808 179.1641 56.8199 -58.6661 56.6762 -65.6681 178.8459 -58.479 179.1767 63.6907 -90.1475 90.3431 31.9396 -147.5698 147.6953 -31.8141 179.1024 -0.5129 -0.5979 179.7868 -177.5576 1.9035 1.3768 -179.1622 26.1107 143.9349 -100.1181 148.507 -93.6687 22.2782 -96.1988 21.6255 137.5724 -0.4929 179.9989 179.1564 -0.3519 179.786 0.0211 0.2064 -179.5586 -179.163 0.7691 0.2481 -179.8198 -179.2163 1.0982 0.2951 -179.3904 179.214 -1.0844 -0.2974 179.4042 0.0267 -179.6647 179.7912 0.0999 -0.0149 179.6735 -179.9469 -0.2584 57.7679 171.5903 -63.8126 175.8205 -70.3571 54.24 -66.432 47.3904 171.9875 -58.2481 63.286 -172.0097 65.7049 -172.761 -48.0567 -176.4487 -54.9146 69.7896 -0.0734 179.9207 179.6123 -0.3936 0.0782 -179.9117 -179.6238 0.3864 -0.124 -179.8105 179.5654 -0.121 -0.1467 179.8711 179.8592 -0.123 0.1443 -179.8735 -179.8659 0.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 306 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 19711 LenP2D= 61123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00282 0.00313 0.00368 0.00428 0.00579 0.00681 0.00740 0.00941 0.01175 0.01500 0.01531 0.01712 0.01909 0.02025 0.02055 0.02064 0.02072 0.02081 0.02087 0.02106 0.02107 0.02112 0.02116 0.02118 0.02131 0.02155 0.02164 0.02266 0.02496 0.02835 0.03062 0.03096 0.03380 0.03982 0.04117 0.04361 0.04546 0.04603 0.04850 0.05025 0.05037 0.05290 0.05466 0.05510 0.05728 0.06214 0.06246 0.07534 0.07911 0.08224 0.08493 0.08725 0.08821 0.09122 0.09300 0.09731 0.10816 0.11611 0.11828 0.12612 0.12748 0.13057 0.13195 0.13554 0.14310 0.15207 0.15860 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16055 0.18007 0.18621 0.21039 0.21998 0.22000 0.22004 0.22065 0.22205 0.22624 0.23505 0.24518 0.24845 0.24994 0.25006 0.25047 0.25108 0.26500 0.27275 0.27580 0.27995 0.28647 0.30273 0.31092 0.31374 0.31478 0.31552 0.31676 0.31762 0.31787 0.32024 0.32291 0.32340 0.32373 0.32439 0.32501 0.32517 0.32689 0.33104 0.33181 0.33273 0.33297 0.34328 0.34691 0.34708 0.34725 0.34730 0.34740 0.34875 0.34933 0.35025 0.35761 0.37790 0.38183 0.38495 0.39344 0.40464 0.41503 0.41662 0.41668 0.43795 0.45147 0.45324 0.45760 0.45902 0.46866 0.46933 0.47726 0.79488 1.01362 1.04207 RFO step: Lambda=-1.29956561D-06. 1 2 3 0.00190054 0.00000233 0.00000000 0.00000165 0.00000034 0.00000034 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 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 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-0.00024 0.00001 -0.00001 0.00004 0.00002 -0.00012 -0.00010 0.00006 0.00008 -0.00020 0.00004 0.00004 0.00027 0.00004 0.00001 0.00006 0.00003 0.00002 0.00004 0.00000 0.00002 2.37817 2.37747 2.78420 2.78255 2.80723 2.80666 2.81096 2.96023 2.92733 2.92783 2.96328 2.87849 2.09122 2.09130 2.81744 2.81744 2.78277 2.09387 2.09374 2.68329 2.66570 2.66524 2.68245 2.68249 2.67052 2.06837 2.67048 2.06823 2.33104 2.90199 2.08731 2.11713 2.90607 2.11729 2.09210 2.78770 2.09390 2.12055 2.67038 2.07254 2.67027 2.07254 2.69123 2.07030 2.07021 2.08343 2.10047 2.09989 2.08361 2.67262 2.07098 2.67265 2.07100 2.07092 1.91239 1.92939 1.96587 1.94533 1.95122 1.95093 1.88724 1.81053 1.93370 1.93041 2.00545 1.86286 1.86288 1.92102 1.92097 1.88602 2.18260 2.21252 1.88805 2.18195 2.21318 1.88802 2.00219 1.87364 1.87206 1.91433 1.91556 1.88195 1.91904 2.25057 2.11356 1.91883 2.25076 2.11359 2.10664 2.10571 2.07082 2.05887 2.10014 2.12417 2.05893 2.09998 2.12427 1.91327 1.89888 1.94281 1.91446 1.90744 1.88669 1.91184 1.95156 1.90396 1.90250 1.90776 1.88568 1.97777 1.87751 1.94683 1.89895 1.89667 1.86202 2.10695 2.08361 2.09262 2.10712 2.08318 2.09289 2.11062 2.09167 2.08089 2.11079 2.09164 2.08075 1.94268 1.84116 1.91594 1.93890 1.90932 1.91489 1.94166 1.91450 1.84185 1.90884 1.94025 1.91583 2.09746 2.09058 2.09513 2.09732 2.09070 2.09514 2.08669 2.09823 2.09825 3.15162 3.16701 3.13305 3.16130 -1.01094 -3.11566 1.10558 1.01184 -1.10243 3.11804 -1.00676 -3.10026 1.10568 3.08741 0.99391 -1.08334 1.00739 -1.10358 3.09496 -3.07522 1.09699 -0.98766 -1.11000 3.07341 1.03715 2.99284 0.89307 -1.14319 -1.01106 3.13730 1.12372 1.00997 -1.12485 -3.13844 3.13890 1.00407 -1.00951 -1.00926 2.12623 -3.11423 0.02126 1.09713 -2.05057 1.00575 -2.12824 3.11091 -0.02307 -1.09819 2.05102 3.12966 0.99756 -1.02101 0.98573 -1.14637 3.11824 -1.01202 3.13906 1.12048 -1.57675 1.57064 0.52638 -2.60941 2.60331 -0.53248 3.12332 -0.01336 -0.01203 3.13447 -3.11672 0.01918 0.01708 -3.13020 0.50873 2.59733 -1.67677 2.62534 -1.56925 0.43984 -1.60291 0.48569 2.49478 -0.00315 -3.13958 3.13398 -0.00245 3.13825 -0.00167 0.00205 -3.13787 -3.13471 0.00560 0.00064 3.14095 -3.13935 0.00024 -0.00344 3.13614 3.13953 0.00081 0.00362 -3.13510 0.00007 -3.13853 3.13996 0.00136 0.00147 3.13961 -3.13882 -0.00068 1.01184 3.05804 -1.10854 3.09579 -1.14119 0.97541 -1.12183 0.92436 3.04097 -1.01437 1.10322 -3.06163 1.12606 -3.03954 -0.92121 -3.09960 -0.98201 1.13632 0.00118 3.13648 -3.13839 -0.00309 -0.00155 -3.13633 3.13716 0.00238 -0.00185 -3.14002 3.13676 -0.00140 0.00095 3.13621 -3.13433 0.00093 -0.00077 -3.13603 3.13399 -0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000037 0.007805 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.907289e-06 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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 7 8 23 24 16 17 18 6 7 8 9 12 29 30 10 11 15 31 32 11 13 14 19 20 21 33 22 34 25 23 35 36 24 37 38 25 39 40 26 41 27 42 22 43 44 45 46 47 48 28 49 28 50 51 1.2584 1.258 1.4733 1.4724 1.4855 1.4853 1.4875 1.5665 1.5491 1.5493 1.568 1.5232 1.1066 1.1067 1.491 1.491 1.4725 1.1081 1.108 1.4199 1.4106 1.4104 1.4195 1.4195 1.4132 1.0945 1.4132 1.0945 1.2335 1.5357 1.1046 1.1203 1.5378 1.1204 1.1071 1.4751 1.1081 1.1222 1.4131 1.0967 1.413 1.0967 1.4241 1.0955 1.0955 1.1025 1.1115 1.1112 1.1026 1.4143 1.0959 1.4143 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 23 16 16 17 6 6 6 7 7 8 5 5 5 12 12 29 1 1 5 2 2 5 5 5 5 15 15 31 7 7 11 8 8 10 6 6 19 10 10 21 11 11 22 4 4 4 23 23 35 4 4 4 24 24 37 4 4 4 25 25 39 12 12 26 12 12 27 13 13 22 14 14 21 3 3 3 16 16 45 3 3 3 17 17 47 19 19 28 20 20 28 26 26 27 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 27 27 27 28 28 28 24 17 18 18 7 8 9 8 9 9 12 29 30 29 30 30 5 10 10 5 11 11 15 31 32 31 32 32 11 13 13 10 14 14 19 20 20 21 33 33 22 34 34 23 35 36 35 36 36 24 37 38 37 38 38 25 39 40 39 40 40 26 41 41 27 42 42 22 43 43 21 44 44 16 45 46 45 46 46 17 47 48 47 48 48 28 49 49 28 50 50 27 51 51 109.5798 110.5488 112.6267 111.4512 111.784 111.7763 108.1324 103.7396 110.8149 110.5936 114.9008 106.7378 106.7387 110.0704 110.0596 108.0563 125.058 126.769 108.1731 125.0167 126.8063 108.1726 114.7227 107.3613 107.2556 109.6798 109.7407 107.8346 109.9534 128.9481 121.0977 109.943 128.9565 121.0999 120.7012 120.6481 118.65 117.9658 120.3314 121.7027 117.9688 120.3222 121.709 109.6235 108.799 111.3192 109.6899 109.285 108.0964 109.5406 111.8218 109.0879 109.0071 109.3027 108.0388 113.3103 107.5741 111.5385 108.8057 108.672 106.6948 120.7192 119.3821 119.8986 120.7284 119.3577 119.9137 120.929 119.8422 119.2286 120.9387 119.8397 119.2213 111.3016 105.4823 109.7751 111.0925 109.4042 109.7197 111.2441 109.6891 105.5243 109.3706 111.1739 109.7754 120.1755 119.7815 120.042 120.1681 119.789 120.0417 119.5585 120.2197 120.2208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A95 A96 A97 9 15 9 15 25 15 25 18 25 10 13 10 -1 -1 -2 180.556 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 181.3821 179.5281 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 24 24 24 23 23 23 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 5 5 29 29 30 30 1 1 5 5 2 2 5 5 5 5 5 31 31 31 32 32 32 7 7 13 13 7 7 11 11 8 8 10 10 6 6 20 20 6 6 19 19 10 10 33 33 11 11 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 41 41 12 12 42 42 13 13 43 43 19 19 49 49 20 20 50 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 23 23 23 24 24 24 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 22 22 22 22 28 28 28 28 28 28 28 16 45 46 17 47 48 23 35 36 23 35 36 24 37 38 24 37 38 25 39 40 25 39 40 12 29 30 12 29 30 12 29 30 1 10 1 10 1 10 2 11 2 11 2 11 15 31 32 15 31 32 15 31 32 19 20 19 20 19 20 11 13 11 13 10 14 10 14 4 39 40 4 39 40 4 39 40 8 14 8 14 21 33 21 33 22 34 22 34 26 41 26 41 27 42 27 42 22 43 22 43 21 44 21 44 3 45 46 3 45 46 3 45 46 3 47 48 3 47 48 3 47 48 28 49 28 49 28 50 28 50 14 44 14 44 27 51 27 51 26 51 26 -57.928 -178.5127 63.3456 57.9811 -63.1549 178.6582 -57.6786 -177.6279 63.3548 176.9153 56.966 -62.0513 57.715 -63.2408 177.3179 -176.2176 62.8266 -56.6146 -63.616 176.075 59.3976 171.4697 51.1606 -65.5167 -57.9546 179.7228 64.3548 57.8361 -64.4864 -179.8544 179.7999 57.4773 -57.8907 -58.1244 121.8751 -178.7216 1.2779 62.5712 -117.4292 57.3745 -121.913 177.9768 -1.3107 -63.1638 117.5487 179.4041 57.2371 -58.4289 56.5665 -65.6006 178.7334 -57.9077 179.9252 64.2592 -90.3466 89.9784 30.16 -149.5149 149.1537 -30.5212 179.1948 -0.4797 -0.8047 179.5207 -178.3757 1.3478 0.8955 -179.381 29.1833 148.9099 -95.9703 150.4259 -89.8474 25.2724 -91.8221 27.9045 143.0243 -0.0567 -179.8056 179.6476 -0.1013 179.7385 -0.1368 0.0958 -179.7795 -179.6902 0.2723 0.0063 179.9688 -179.8721 0.0143 -0.1908 179.6956 179.8798 0.0539 0.1983 -179.6275 0.0006 -179.8141 179.874 0.0593 0.09 179.9056 -179.872 -0.0564 57.97 175.1951 -63.5201 177.3734 -65.4015 55.8833 -64.2846 52.9405 174.2253 -58.1161 63.2062 -175.4089 64.5295 -174.1482 -52.7633 -177.587 -56.2648 65.1202 0.0672 179.7079 -179.8186 -0.178 -0.0823 -179.6928 179.7426 0.1321 -0.095 -179.9117 179.7208 -0.0959 0.0524 179.6911 -179.5873 0.0514 -0.0449 -179.6836 179.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26169999999973 AuxInfo=1/0/N:28,26,27,21,22,15,25,19,20,13,14,9,18,16,17,23,24,6,12,10,11,7,8,5,4,1,2,3/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:51O1O1ONCCC3C3CC3C3C3C3C3C2CCCC3C3C3C3CCC2C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s7;s8s10;s6;s10;s11;s9;s4;s4;s4;s12;s12;s13;s14s21;s3s16;s3s17;s15s18;s19;s20;s26s27;s6;s6;s9;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3657894 0.1143340 0.1021578 -9.99826 -9.94544 -9.93687 -9.93487 -9.93481 -9.93450 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0.39132 -0.05475 -0.00284 -0.02445 -0.08392 0.04110 0.11417 0.37060 -0.05720 0.01637 -0.16525 0.18623 -0.41599 0.06618 0.03294 0.35759 0.40549 0.04417 0.26889 -0.19404 0.00798 0.24765 0.08225 0.06534 0.04636 -0.06142 -0.00509 -0.01757 -0.00291 -0.08750 -0.04109 0.05935 -0.05056 0.25947 -0.33274 -0.04289 -0.69623 -0.30860 -0.63285 -0.26132 -0.67396 -0.15202 0.15006 0.05603 0.17473 -0.08099 0.00387 0.00087 0.28683 0.10759 0.05514 -0.33080 -0.07452 -0.09850 0.54648 -0.20371 0.07721 -0.63629 -0.03558 -0.08525 0.08903 0.55882 -0.12475 -0.08818 0.19402 -0.03437 -0.04065 -2.45983 0.12120 -0.25636 -1.70042 -0.12825 0.41459 -0.13905 0.52553 -0.02010 0.07928 -0.32629 -0.19668 0.04737 0.07098 -0.02799 -0.12251 -0.09362 0.13192 -0.08392 -0.01944 0.02345 -0.06895 0.05744 0.08605 0.01720 0.30489 0.07641 0.38120 -0.07069 0.00650 -0.11326 0.11205 0.56546 -0.53318 -1.22991 -1.34077 -0.22388 0.52783 1.55652 1.18269 -1.84197 1.32030 -0.19852 0.22503 -0.07604 -0.50972 0.12941 -0.01465 0.92485 -1.11817 0.15995 -0.44046 -0.22242 0.23302 0.86766 0.19141 0.03022 -0.29708 0.23469 0.14276 0.31194 -0.18073 -0.10979 -0.08909 0.17634 -0.23583 0.00917 -0.23135 0.15080 -0.42953 -0.88522 0.10126 -0.16885 0.04393 0.05220 -0.01378 0.35622 0.11900 -0.06460 0.26705 0.10050 0.16469 -0.08509 0.09254 0.62130 0.42165 -0.14089 -0.04630 0.49099 1.80925 0.24415 1.55336 -1.03034 -0.30107 -0.37789 0.40136 0.24691 -0.23604 0.93739 0.87605 0.28734 0.17764 -2.15764 -1.50742 1.01005 -0.87354 0.60897 -1.10662 0.27566 -0.56646 0.35400 -0.51070 -0.23928 -0.05766 -1.77637 -0.89217 0.00037 -0.03039 0.00343 -0.02628 -0.09691 0.04536 -0.00790 0.01049 -0.08482 -0.00081 0.00128 -0.00298 0.07270 0.04019 -0.01639 -0.03174 -0.00764 -0.00308 -0.01756 0.00552 -0.06770 0.01354 0.01210 0.00053 -0.00019 -0.03223 0.00315 0.00013 0.00117 0.01187 0.00010 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 0.6131 1.2600 -0.2717 1.4273 -159.5295 -151.7308 -167.6824 -11.4206 0.0057 0.6484 0.1181 7.9167 -8.0348 -11.4206 0.0057 0.6484 2.3713 -2.5910 15.5614 -33.9507 -49.6449 15.1555 -8.4898 31.1925 -0.0754 1.9628 -10539.5856 -2576.1505 -1327.0278 -658.1711 -106.6810 -9.2366 -73.9853 -222.5969 -60.7790 -2262.4756 -1883.4276 -640.3280 -12.1633 -74.3537 -16.7263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:28,26,27,21,22,15,25,19,20,13,14,9,18,16,17,23,24,6,12,10,11,7,8,5,4,1,2,3/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:51O1O1ONCCC3C3CC3C3C3C3C3C2CCCC3C3C3C3CCC2C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s7;s8s10;s6;s10;s11;s9;s4;s4;s4;s12;s12;s13;s14s21;s3s16;s3s17;s15s18;s19;s20;s26s27;s6;s6;s9;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3622712 0.1041599 0.0942142 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= 309 309 309 311 311 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 118027 LenC2= 19395 LenP2D= 59720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 306 307 308 310 310 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1206.67625122205 -1206.81160718017 -0.135355958124 -1206.93224831920 -0.120641139035 -1206.14407978107 0.788168538131 -1207.01186414119 -0.867784360115 -1207.08003833727 -0.068174196085 -1207.08074711544 -0.000708778162 -1207.08083674715 -0.000089631717 -1207.08085866064 -0.000021913488 -1207.08081336108 0.000045299555 -1207.08081918383 -0.000005822747 -1207.08081619145 0.000002992384 -1207.08081974803 -0.000003556585 -1207.08081984923 -0.000000101199 -1207.08081985086 -0.000000001630 -1207.08081985126 -0.000000000402 -1207.08081985126 -0.000000000001 -1207.08081985147 -0.000000000204 -1207.08081985 18 1.202261327031e+03 -7.991659268291e+03 2.992345100904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. 2.41204349e-01 4.95717994e-01 -1.06913592e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 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 -0.011620192 -0.020207191 -0.080428969 -0.009801217 -0.024078014 0.080121947 0.010248803 0.014883707 -0.007561995 0.009316799 -0.002732146 -0.013422959 -0.000340285 0.000500130 0.000143910 -0.008431363 -0.015601298 -0.000007471 0.013568745 0.021580105 0.079974248 0.011698782 0.025550940 -0.080361820 -0.015082041 -0.018742942 0.001004798 -0.006033206 -0.013426055 0.005459001 -0.005635462 -0.013304358 -0.005379548 0.002792615 -0.009893619 -0.000323225 0.003375078 0.010598650 -0.011330407 0.003993812 0.009781394 0.011600295 -0.027868059 -0.008289232 -0.000034063 -0.012231826 -0.001136833 0.010505866 -0.004151843 -0.002812563 0.012360168 0.014352258 0.001077882 0.011327220 0.000972485 -0.001189145 0.006576935 0.000710387 -0.000831611 -0.006494688 0.000397543 0.004723813 -0.016632420 0.001153457 0.003707517 0.017050039 -0.002649324 0.003926695 -0.007692011 0.010108551 -0.002109426 -0.002244407 0.032999183 0.003069112 -0.002778243 -0.002703355 0.004510717 0.009594319 -0.003007988 0.004914786 -0.009293325 -0.006206099 0.008218783 0.000283743 0.003292627 0.002869599 -0.000612120 0.003315598 0.002788163 0.000534513 -0.000320785 0.004297581 0.003399567 -0.000823770 0.004500810 -0.003595758 -0.000181388 -0.000478104 -0.002855557 -0.000243330 -0.000485334 0.002511490 0.006818082 0.000139055 0.000494947 0.004285449 -0.000979507 -0.003097202 -0.000406353 0.001296462 -0.004543582 -0.001124124 0.001464065 -0.000770562 -0.002130464 0.005890157 -0.004138999 0.001533158 0.002560732 -0.000290748 0.000713801 -0.002465331 0.002585994 0.000694584 -0.002422009 -0.002830423 0.001201108 0.002997566 -0.001026702 0.001284874 0.002742294 0.000977858 -0.006869265 -0.002432943 0.000675793 -0.005332110 -0.002109097 0.001946914 -0.000333268 -0.004771265 0.004260570 0.001577774 -0.006183394 0.004095166 -0.001633662 0.001830556 0.004131079 -0.001784319 0.002021967 -0.004016650 -0.003460458 0.004238182 0.000147470 0.080428969 0.015253880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1207.10190445816 -1207.10209544393 -0.000190985768 -1207.10209320045 0.000002243483 -1207.10209898646 -0.000005786014 -1207.10214316280 -0.000044176338 -1207.10214894568 -0.000005782880 -1207.10214582900 0.000003116677 -1207.10214951527 -0.000003686274 -1207.10214965764 -0.000000142367 -1207.10214966168 -0.000000004036 -1207.10214966180 -0.000000000118 -1207.10214966179 0.000000000003 -1207.10214966186 -0.000000000065 -1207.10214966 13 1.201001845961e+03 -7.869087107425e+03 2.931773798986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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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1.201001845961D+03 PT16261.500S 2017-11-20T09:27:28.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13243 0.85918 0.97458 0.83930 1.01524 1.27484 1.11955 0.33861 0.37772 0.19175 1.13243 0.85918 0.97480 0.83922 1.01778 1.26622 1.12546 0.33955 0.37090 0.19557 1.13234 0.85941 0.94436 0.88761 1.00382 1.15809 1.27227 0.19754 0.36511 0.41965 1.15957 0.83069 0.84292 0.78619 0.93016 0.87543 1.15599 0.10656 0.06168 0.33587 1.17430 0.81377 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13254 0.85910 0.97824 0.86424 1.00280 1.27373 1.08775 0.35220 0.39524 0.22135 1.13254 0.85910 0.97842 0.86443 1.00598 1.27102 1.08694 0.35428 0.39312 0.21976 1.13242 0.85935 0.94954 0.90347 0.99399 1.12241 1.28417 0.21847 0.34821 0.43746 1.15944 0.83083 0.83492 0.75709 0.93559 0.88493 1.17755 0.09790 0.04935 0.34821 1.17435 0.81379 0.72191 0.56084 0.86339 0.86432 0.86188 0.03654 0.02983 0.00602 1.17426 0.81409 0.71885 0.73222 0.83203 0.88949 0.95156 0.07203 0.14807 0.29879 1.17462 0.81356 0.78662 0.39223 0.69655 0.89078 0.87548 0.16403 0.15088 0.10115 1.17461 0.81356 0.78662 0.39179 0.69811 0.88954 0.87576 0.16550 0.15022 0.09850 1.17424 0.81415 0.72555 0.66446 0.84763 0.87547 0.96300 0.06581 0.13966 0.24178 1.17436 0.81368 0.75542 0.48074 0.78415 0.90074 0.92435 0.18792 -0.03418 -0.25465 1.17436 0.81368 0.75604 0.47746 0.78417 0.90049 0.92411 0.18467 -0.03358 -0.26230 1.17440 0.81393 0.75232 0.41041 0.82576 0.83540 0.92037 0.07429 -0.01777 -0.26676 1.17439 0.81398 0.75513 0.56482 0.75630 0.88903 0.96308 0.19317 0.07123 0.20534 1.17439 0.81397 0.75535 0.56535 0.75571 0.88885 0.96369 0.19292 0.07401 0.20637 1.17447 0.81375 0.74450 0.33637 0.93889 0.80177 0.81328 0.03741 0.17121 0.18055 1.17431 0.81414 0.73146 0.62707 0.93625 0.81812 0.88669 0.18245 0.02820 0.14591 1.17433 0.81420 0.73341 0.60851 0.79186 0.91565 0.92887 0.07708 0.12218 0.18166 1.17430 0.81419 0.73459 0.64306 0.86944 0.85555 0.93136 0.09646 0.08813 0.20556 1.17439 0.81402 0.75194 0.56687 0.83049 0.85039 0.93073 0.15855 0.15221 0.17881 1.17439 0.81402 0.75188 0.56669 0.82953 0.85010 0.93214 0.15264 0.14930 0.18732 1.17445 0.81412 0.75929 0.53782 0.76052 0.91384 0.91776 0.22100 0.12786 -0.00942 1.17445 0.81411 0.75958 0.53674 0.76111 0.91351 0.91740 0.21990 0.12582 -0.01263 1.17441 0.81412 0.74478 0.61521 0.71055 0.92859 0.94719 0.05168 0.15107 0.17718 1.17441 0.81413 0.74394 0.61710 0.93186 0.76459 0.88985 0.17694 0.06211 0.14668 1.17449 0.81372 0.74788 0.33290 0.93763 0.80142 0.80527 0.02836 0.21199 0.19254 1.17442 0.81413 0.75499 0.52524 0.82562 0.84518 0.93259 0.14353 0.12777 0.09414 1.17442 0.81413 0.75496 0.52519 0.82667 0.84558 0.93120 0.15067 0.13075 0.08416 1.17442 0.81417 0.75495 0.53681 0.83572 0.85604 0.91012 0.20170 0.18848 -0.03223 0.50982 0.25293 0.50986 0.25360 0.50461 0.23772 0.50472 0.23636 0.51091 0.20763 0.51075 0.20705 0.51310 0.24448 0.50907 0.30202 0.50914 0.30065 0.51352 0.27447 0.50897 0.25413 0.50605 0.27368 0.51447 0.23030 0.51455 0.23063 0.51411 0.24292 0.51403 0.24272 0.51630 0.27413 0.51183 0.29402 0.51200 0.29216 0.51578 0.27042 0.51613 0.25792 0.51615 0.25805 0.51600 0.25598 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 O O O 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 -0.167196 -0.165595 -0.249491 -0.075806 0.067130 -0.631405 -0.045881 -0.044225 -0.511752 0.267465 0.280892 0.477651 -0.386482 -0.390596 -0.012192 -0.344608 -0.347748 -0.412629 -0.408398 -0.408022 -0.217223 -0.209988 -0.314789 -0.321601 -0.046195 -0.237591 -0.237720 -0.240181 0.237251 0.236539 0.257668 0.258923 0.281460 0.282204 0.242421 0.188913 0.190206 0.212009 0.236899 0.220268 0.255233 0.254819 0.242974 0.243250 0.209574 0.194149 0.195846 0.213796 0.225955 0.225800 0.228021 0.00000 1.79291876e-01 5.71353369e-01 -1.25918648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4557 1.4522 -0.3201 1.5553 -160.8064 -150.7449 -169.0128 -13.0191 -0.3432 -0.4043 -0.6184 9.4432 -8.8248 -13.0191 -0.3432 -0.4043 -13.6426 -1.1219 18.4879 -29.1644 -62.4343 15.8671 -7.1458 29.1767 -0.3586 -1.4129 -11633.1881 -2553.6117 -1374.1902 -833.2876 -119.1907 15.7618 -73.9426 -255.0169 -62.1607 -2478.2497 -2058.2205 -645.2998 -30.4040 -93.9706 -15.3053 0 -1207.1021497 6.551E-9 9.023E-5 -0.4597449,7.0207535,-6.5610086,-9.6793847,-0.2551571,-0.3005853 C01 [X(C24H23N1O3)] 0.1792919 0.5713534 -0.1259186 @ -0.000227835 0.000048532 -0.000081566 0.000165631 -0.000094027 0.000083836 0.000018484 0.000052183 0.000011612 0.000019761 0.000069969 -0.000013230 -0.000086859 0.000071445 0.000012730 -0.000019545 -0.000006913 0.000028746 0.000697568 -0.000193484 0.000127453 -0.000490922 0.000278326 -0.000130875 0.000008066 -0.000132445 -0.000040186 -0.000235912 0.000042998 -0.000058173 0.000147406 -0.000106358 0.000077201 0.000000964 0.000034557 0.000011545 -0.000031359 0.000057652 0.000008587 0.000069899 0.000023700 -0.000022870 0.000173067 0.000075508 -0.000007858 -0.000026002 0.000046965 0.000026318 0.000024060 0.000001270 0.000036063 -0.000004743 -0.000065786 0.000004006 -0.000015393 0.000010673 -0.000005358 -0.000036324 -0.000012268 0.000002343 -0.000002631 -0.000024742 -0.000023260 -0.000021515 -0.000029485 0.000031246 0.000057914 -0.000013254 -0.000025348 -0.000040064 0.000017593 -0.000043072 -0.000118818 0.000069927 -0.000085736 0.000017996 -0.000007795 -0.000013897 0.000015085 -0.000003995 0.000007686 0.000010839 -0.000005789 -0.000003540 -0.000003124 0.000014922 0.000004514 0.000024223 -0.000001321 -0.000004955 -0.000018153 0.000013917 0.000049363 -0.000026040 -0.000035099 -0.000057391 -0.000003432 -0.000012876 0.000003090 -0.000004313 -0.000012438 -0.000000599 0.000023289 -0.000002777 0.000001329 0.000004007 -0.000015305 0.000014261 -0.000025770 0.000014746 0.000006293 0.000002489 -0.000033320 0.000001046 0.000011104 -0.000018861 -0.000007906 -0.000035142 -0.000068314 0.000042412 -0.000004911 -0.000002884 0.000000422 0.000004065 0.000011606 0.000002099 0.000009645 0.000004526 0.000009388 -0.000004475 0.000008754 -0.000009533 -0.000031319 -0.000010097 0.000020743 -0.000005023 -0.000010225 -0.000016307 0.000020708 -0.000011174 0.000010602 -0.000007972 -0.000039113 0.000021437 -0.000000867 -0.000001286 -0.000001106 0.000003297 0.000001140 -0.000001910 -0.000001101 0.000000523 -0.000001693 350.26169999999973 AuxInfo=1/0/N:28,26,27,21,22,15,25,19,20,13,14,9,18,16,17,23,24,6,12,10,11,7,8,5,4,1,2,3/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:51O1O1ONCCC3C3CC3C3C3C3C3C2CCCC3C3C3C3CCC2C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s7;s8s10;s6;s10;s11;s9;s4;s4;s4;s12;s12;s13;s14s21;s3s16;s3s17;s15s18;s19;s20;s26s27;s6;s6;s9;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210982 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:28,26,27,21,22,15,25,19,20,13,14,9,18,16,17,23,24,6,12,10,11,7,8,5,4,1,2,3/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:51O1O1ONCCC3C3CC3C3C3C3C3C2CCCC3C3C3C3CCC2C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s7;s8s10;s6;s10;s11;s9;s4;s4;s4;s12;s12;s13;s14s21;s3s16;s3s17;s15s18;s19;s20;s26s27;s6;s6;s9;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13075.inp" -scrdir="/scratch/" chk=000210982-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210982 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 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000732 0.000097 0.093621 0.024237 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.531223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2529.2092885358 326 764 326 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 51 51 51 1.00e+00 60 F C24H23NO3 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 0 350.26169999999973 AuxInfo=1/0/N:28,26,27,21,22,15,25,19,20,13,14,9,18,16,17,23,24,6,12,10,11,7,8,5,4,1,2,3/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:51O1O1ONCCC3C3CC3C3C3C3C3C2CCCC3C3C3C3CCC2C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s7;s8s10;s6;s10;s11;s9;s4;s4;s4;s12;s12;s13;s14s21;s3s16;s3s17;s15s18;s19;s20;s26s27;s6;s6;s9;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3622711 0.1041599 0.0942142 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= 23005 NPrTT= 118027 LenC2= 19395 LenP2D= 59720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 306 306 306 307 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1206.71366672267 -1206.83371885818 -0.120052135514 -1206.91500338807 -0.081284529895 -1206.29102379503 0.623979593042 -1207.05596537807 -0.764941583036 -1207.10076800506 -0.044802626986 -1207.10214253086 -0.001374525807 -1207.10229014741 -0.000147616550 -1207.10230616060 -0.000016013184 -1207.10209744068 0.000208719914 -1207.10210406163 -0.000006620947 -1207.10209933552 0.000004726112 -1207.10210515390 -0.000005818384 -1207.10210539498 -0.000000241073 -1207.10210539896 -0.000000003989 -1207.10210539946 -0.000000000494 -1207.10210539952 -0.000000000057 -1207.10210539952 -0.000000000003 -1207.10210540 18 1.201002150251e+03 -7.869087659583e+03 2.931774115397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 730000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.54D+02 1.20D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.25D+02 3.64D+00. 153 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 7.09D-01 9.08D-02. 153 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 5.76D-04 1.72D-03. 110 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 7.88D-08 2.08D-05. 11 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 5.89D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 3.01D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 736 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.484 -0.201 254.511 4.207 0.001 230.524 431.375 -18.304 492.409 13.944 -0.879 558.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11713.700S 2017-11-20T10:17:16.000+01:00 -18.77322 -18.77265 -18.75786 -13.99903 -10.00256 -10.00196 -9.94892 -9.94278 -9.94247 -9.94200 -9.94166 -9.94134 -9.94000 -9.93963 -9.93952 -9.93794 -9.93717 -9.92516 -9.91912 -9.91667 -9.91650 -9.90962 -9.90786 -9.90625 -9.90604 -9.90581 -9.90327 -9.90320 -0.96881 -0.96444 -0.93121 -0.84622 -0.82270 -0.78493 -0.76994 -0.72929 -0.71170 -0.71084 -0.69884 -0.69175 -0.67303 -0.66125 -0.62835 -0.62166 -0.60342 -0.58759 -0.58527 -0.56060 -0.54626 -0.53123 -0.52245 -0.50995 -0.50439 -0.46855 -0.46041 -0.45782 -0.44480 -0.43853 -0.43464 -0.42952 -0.42395 -0.42028 -0.41796 -0.41495 -0.40927 -0.40462 -0.40076 -0.39078 -0.38778 -0.37642 -0.37442 -0.36863 -0.36468 -0.36295 -0.35923 -0.35369 -0.35162 -0.35046 -0.34602 -0.34353 -0.33510 -0.33127 -0.32508 -0.31575 -0.31446 -0.30891 -0.29732 -0.29556 -0.26003 -0.25970 -0.25636 -0.23973 -0.22819 -0.22551 -0.22529 -0.21899 -0.20829 -0.20303 -0.17320 -0.12418 -0.10464 -0.04050 -0.03796 -0.02694 -0.02379 -0.00185 0.02078 0.05905 0.07722 0.08081 0.08646 0.08924 0.09144 0.09485 0.09708 0.10222 0.10427 0.11049 0.11679 0.11855 0.12391 0.12453 0.12547 0.12872 0.13179 0.13300 0.13842 0.14179 0.14791 0.15330 0.15752 0.16149 0.16698 0.16865 0.17287 0.17663 0.17962 0.18163 0.18713 0.18888 0.19439 0.19770 0.20131 0.20522 0.20778 0.20963 0.21059 0.21249 0.21791 0.22880 0.23087 0.23956 0.24654 0.24809 0.25705 0.26382 0.26838 0.27755 0.28467 0.28804 0.28848 0.29691 0.30241 0.30464 0.31198 0.31596 0.31685 0.31941 0.32291 0.32497 0.32512 0.32801 0.33397 0.33809 0.34520 0.35012 0.35212 0.35515 0.35944 0.36547 0.37023 0.37286 0.37563 0.38490 0.38664 0.39135 0.39210 0.39632 0.40398 0.41129 0.41384 0.41841 0.42273 0.42946 0.43172 0.43514 0.44261 0.45032 0.45220 0.45960 0.46230 0.46891 0.48253 0.48813 0.49689 0.50523 0.51729 0.51938 0.53362 0.53678 0.54509 0.55878 0.56510 0.57007 0.57716 0.58288 0.59540 0.59732 0.60199 0.60670 0.61561 0.62678 0.63536 0.63844 0.64189 0.65826 0.67504 0.68465 0.69266 0.69963 0.72228 0.73840 0.74436 0.74751 0.77543 0.78629 0.79297 0.80244 0.81596 0.82292 0.83504 0.84803 0.86249 0.87764 0.87908 0.89422 0.89723 0.90336 0.90714 0.91203 0.91742 0.92043 0.94101 0.95442 0.96554 0.96737 0.97040 0.97824 0.98191 0.99892 1.01170 1.02050 1.04094 1.05250 1.05589 1.07389 1.07597 1.10047 1.10263 1.11318 1.12219 1.13352 1.14067 1.15326 1.17107 1.17679 1.18348 1.18676 1.19079 1.20915 1.22261 1.25513 1.26517 1.27339 1.29340 1.30885 1.32173 1.34621 1.34832 1.38077 1.42895 1.45368 1.49766 1.51104 1.52629 1.71472 1.74899 1.77375 22.27786 22.34504 22.41639 22.48482 22.49730 22.53363 22.54983 22.55574 22.56041 22.57572 22.58146 22.59501 22.62565 22.64088 22.65635 22.66562 22.68141 22.68407 22.68716 22.69141 22.71310 22.76938 22.78456 22.87064 31.53033 41.52911 41.55502 41.57465 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 O O O 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 -0.167193 -0.165540 -0.249517 -0.075789 0.067659 -0.631748 -0.045922 -0.044437 -0.511789 0.267406 0.280982 0.477821 -0.386513 -0.390575 -0.012278 -0.344574 -0.347685 -0.412654 -0.408448 -0.408054 -0.217231 -0.210026 -0.314719 -0.321584 -0.046148 -0.237608 -0.237763 -0.240133 0.237306 0.236564 0.257647 0.258934 0.281464 0.282181 0.242384 0.188894 0.190174 0.212005 0.236913 0.220216 0.255242 0.254812 0.242963 0.243258 0.209555 0.194131 0.195842 0.213789 0.225961 0.225821 0.228002 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 O 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 -0.167193 -0.165540 -0.249517 -0.075789 0.067659 -0.157879 -0.045922 -0.044437 0.004792 0.267406 0.280982 0.477821 -0.105049 -0.108394 -0.012278 0.086704 0.054494 0.044476 -0.153206 -0.153242 0.025733 0.033232 0.088967 0.088048 -0.046148 -0.011647 -0.011942 -0.012131 0.00000 -1.75792470e-01 5.58901837e-01 1.77469344e-01 2.87483926e+02 -2.00694892e-01 2.54511055e+02 4.20685960e+00 1.39635674e-03 2.30524163e+02 -7.8086 -5.1177 -0.9683 -0.0004 -0.0002 0.0003 6.1421 14.0553 25.0226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7757 13.6874 24.9642 29.9087 41.7347 48.1976 55.9854 66.8187 95.6857 123.4990 134.3213 145.4034 156.5769 172.4714 198.7579 207.9692 226.9037 237.0422 242.4407 250.4385 298.6938 310.1480 325.7207 335.7574 340.0704 362.1301 389.6359 405.8541 409.8138 432.9284 449.7807 469.0548 476.7078 507.0362 522.9980 543.8526 547.0681 579.7953 602.6981 617.6590 658.6082 666.5907 678.0766 706.6380 731.7101 759.4709 762.2547 775.5525 782.4710 792.4128 805.2314 808.2504 831.8754 842.0685 859.8776 901.0108 904.8721 908.6593 909.5888 924.9918 935.3747 976.0021 982.0913 982.9619 990.2077 993.4355 996.9952 1013.3514 1013.9543 1025.8722 1027.1729 1034.7484 1047.1243 1052.2574 1082.4283 1082.5783 1093.9940 1099.3338 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