Gaussian 09 GINC-KIMIK2034 CBGUSER 000201323 EM64L-G09RevD.01 4-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 328.2362999999998 0 1 AuxInfo=1/0/N:26,21,8,19,20,6,9,15,16,25,22,7,12,23,18,24,13,14,17,10,11,5,4,2,3,1/E:(4,5)(8,9)(17,18)(20,21)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:50OO1O1NNCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s2s4;s3s4;s1s9;s10;s11s13;s13;s14;s1;s17;s15;s16s19;s18;s17;s18;s5s23;s22s24;s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s19;s20;s21;s21;s22;s23;s25;s26;s26;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23729.inp" -scrdir="/scratch/" chk=000201323.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 000201323 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 16 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 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 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 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 0 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 25 26 26 26 12 17 10 11 7 10 11 24 49 50 7 8 27 28 29 30 9 31 32 12 33 34 13 14 35 36 14 15 16 19 37 20 38 18 22 21 23 20 39 40 26 41 42 25 43 24 44 25 45 46 47 48 1.4608 1.3834 1.2029 1.2032 1.4822 1.4402 1.4402 1.4271 1.0114 1.0113 1.5355 1.5324 1.1097 1.1083 1.1153 1.1152 1.5327 1.1077 1.1095 1.5275 1.1136 1.1064 1.5039 1.5034 1.1025 1.1032 1.4234 1.3775 1.3776 1.4159 1.0907 1.4159 1.0907 1.4215 1.3953 1.5038 1.3909 1.3897 1.0911 1.0911 1.5284 1.1084 1.1135 1.3994 1.0857 1.4147 1.0881 1.4033 1.0867 1.0977 1.0948 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 10 24 24 49 7 7 7 8 8 27 4 4 4 6 6 29 6 6 6 9 9 31 8 8 8 12 12 33 2 2 4 3 3 4 1 1 1 9 9 35 10 10 14 11 11 13 13 13 19 14 14 20 1 1 18 17 17 21 15 15 20 16 16 19 18 18 18 26 26 41 17 17 25 18 18 24 5 5 23 22 22 24 21 21 21 46 46 47 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 17 10 11 11 49 50 50 8 27 28 27 28 28 6 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 4 13 13 4 14 14 9 35 36 35 36 36 14 15 15 13 16 16 19 37 37 20 38 38 18 22 22 21 23 23 20 39 39 19 40 40 26 41 42 41 42 42 25 43 43 24 44 44 23 25 25 24 45 45 46 47 48 47 48 48 117.8891 123.5619 123.5297 112.617 114.7109 114.7258 110.5757 112.4778 109.8155 108.5957 110.1219 110.1194 105.4619 112.2535 108.0696 107.9874 110.8264 109.8333 107.7185 111.4129 110.0932 109.9731 110.2751 109.4077 105.5106 112.2743 109.804 110.5366 108.3676 109.7255 105.9115 124.5915 130.6293 104.7741 124.4596 130.7208 104.8121 102.988 108.9202 108.1863 113.5151 112.3727 110.4324 108.8941 129.8765 121.2294 108.8711 129.8893 121.2396 117.6781 121.4548 120.867 117.6727 121.4552 120.872 113.3584 125.1122 121.5292 120.5423 118.3589 121.0987 121.0908 118.8765 120.0327 121.0892 118.8763 120.0345 111.2968 110.032 109.8195 110.2187 109.5381 105.7873 119.4507 121.4667 119.0824 120.585 119.553 119.8526 119.5604 120.1738 120.1221 119.9531 119.4476 120.5943 110.9602 111.2321 111.643 107.665 107.1872 107.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 12 12 10 10 10 11 11 11 7 7 11 11 7 7 10 10 49 49 50 50 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 4 4 3 3 4 4 10 10 15 15 10 10 14 14 11 11 13 13 13 13 37 37 14 14 38 38 1 1 22 22 1 1 18 18 17 17 17 23 23 23 17 17 21 21 15 15 39 39 18 18 18 41 41 41 42 42 42 17 17 43 43 18 18 44 44 5 5 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 21 21 23 23 23 23 20 20 20 20 26 26 26 26 26 26 26 26 26 25 25 25 25 24 24 24 24 25 25 25 25 9 35 36 18 22 6 29 30 6 29 30 2 13 2 13 3 14 3 14 23 25 23 25 4 29 30 4 29 30 4 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 14 15 14 15 13 16 13 16 11 16 11 16 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 21 23 21 23 25 43 25 43 26 41 42 26 41 42 24 44 24 44 16 40 16 40 46 47 48 46 47 48 46 47 48 24 45 24 45 5 25 5 25 22 45 22 45 -178.3697 -57.5785 62.4911 178.5521 -1.2867 -76.2945 161.1865 44.9224 97.0425 -25.4765 -141.7406 -4.9488 175.7913 -178.9343 1.8057 5.1516 -175.7568 179.1394 -1.769 -157.1702 27.1808 -27.5401 156.8109 -70.2846 50.6601 169.5643 52.728 173.6727 -67.4231 167.5764 -71.4789 47.4253 -176.1986 -53.5286 62.3153 60.9607 -176.3693 -60.5254 -54.9262 67.7438 -176.4122 -176.2339 -55.6082 60.883 61.2006 -178.1736 -61.6825 -54.4196 66.2062 -177.3027 92.0947 -25.5031 -151.7177 -29.357 -146.9548 86.8307 -144.5663 97.8359 -28.3787 179.7036 -0.2677 -1.0991 178.9296 -179.9918 0.016 0.9964 -178.9958 0.0645 -179.9425 -179.9613 0.0317 179.9008 -0.056 -0.0675 179.9757 -179.9795 -0.0442 0.0291 179.9644 0.0441 -179.9276 -179.9988 0.0295 -0.0524 179.9196 -179.9881 -0.0161 0.5423 -179.6045 -179.6124 0.2408 179.6818 -0.446 -0.1445 179.7276 102.9514 -134.5722 -18.5178 -76.8977 45.5786 161.6331 -0.326 -179.2086 179.5264 0.6438 0.0161 -179.9555 179.9875 0.0158 -59.9453 -179.7766 59.5553 177.686 57.8548 -62.8133 61.6878 -58.1434 -178.8116 0.1326 179.324 -179.7426 -0.5512 -175.329 0.3223 3.5503 179.2015 175.4041 -3.7779 -0.2203 -179.4023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17004 LenP2D= 51365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.75D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00284 0.00307 0.00326 0.00386 0.00413 0.00581 0.00789 0.00898 0.01034 0.01189 0.01205 0.01321 0.01531 0.01603 0.01712 0.01787 0.01959 0.01985 0.02001 0.02046 0.02056 0.02064 0.02070 0.02099 0.02125 0.02137 0.02198 0.02217 0.02221 0.02521 0.03370 0.03417 0.03541 0.03784 0.04021 0.04197 0.04476 0.04775 0.04820 0.04844 0.05253 0.05464 0.05510 0.05638 0.05760 0.05919 0.08262 0.08491 0.08505 0.09394 0.09458 0.10987 0.12039 0.12206 0.12410 0.12847 0.12912 0.13705 0.15418 0.15875 0.15974 0.15991 0.16000 0.16000 0.16000 0.16007 0.16009 0.16030 0.16034 0.16069 0.19409 0.21760 0.21967 0.21987 0.22001 0.22297 0.22366 0.22554 0.22639 0.23370 0.24256 0.24529 0.24673 0.24875 0.24975 0.25001 0.25008 0.25054 0.25115 0.27222 0.28967 0.29176 0.29257 0.29367 0.29798 0.30793 0.31399 0.32062 0.32085 0.32171 0.32216 0.32381 0.32447 0.32630 0.32741 0.32774 0.32836 0.32878 0.33119 0.33361 0.33482 0.34002 0.34160 0.34284 0.34445 0.34681 0.34684 0.34729 0.34742 0.35011 0.35191 0.35342 0.35822 0.38350 0.38802 0.39311 0.40742 0.40782 0.41460 0.41799 0.42342 0.44320 0.44923 0.45677 0.45745 0.46185 0.46442 0.47157 0.47895 0.49730 0.51005 0.85335 1.03323 RFO step: Lambda=-1.20671182D-08. 1 2 3 0.00319751 0.00000240 0.00000000 0.00000072 0.00000004 0.00000004 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 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 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2.07099 2.13273 2.06811 2.08234 2.10552 2.11482 2.06282 2.10262 2.08698 2.09358 1.92452 1.93251 1.93711 1.88909 1.88959 1.88961 -3.12086 -1.01385 1.06546 3.05108 -0.09095 -1.28283 2.87950 0.84127 1.84447 -0.27638 -2.31461 -0.03352 3.11642 3.12084 -0.01241 0.03411 -3.11669 -3.12025 0.01214 -3.13519 -0.00034 0.00507 3.13992 -1.06103 1.01515 3.11748 1.08499 -3.12203 -1.01969 3.09429 -1.11272 0.98961 3.11088 -1.03433 1.00531 0.97576 3.11372 -1.12982 -1.06979 1.06818 3.10782 -3.06700 -0.94764 1.10028 1.07888 -3.08494 -1.03702 -0.94436 1.17500 -3.06026 1.08791 -1.00069 -3.10874 -1.04155 -3.13015 1.04498 -3.05928 1.13531 -0.97275 -3.12515 0.01616 0.00762 -3.13425 3.12500 -0.01690 -0.00686 3.13443 -0.00046 3.14141 3.14138 0.00006 3.14101 0.00015 -0.00089 3.14144 -3.14036 -0.00077 0.00089 3.14048 0.00076 -3.14009 -3.14157 0.00076 -0.00101 3.14003 -3.14058 0.00046 0.00229 3.13337 -3.13889 -0.00781 -3.13176 0.01056 0.00938 -3.13148 1.33258 -2.82213 -0.77600 -1.79822 0.33025 2.37638 -0.00081 3.13562 3.13022 -0.01654 0.00019 -3.14086 3.14104 0.00000 -1.04960 -3.13984 1.04422 3.10587 1.01564 -1.08349 1.06856 -1.02167 -3.12079 -0.00220 3.14152 3.13868 -0.00079 -3.14036 0.00777 0.00643 -3.12862 -3.14123 -0.00177 -0.00621 3.13325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.013549 0.003197 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.442877e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 25 26 26 26 12 17 10 11 7 10 11 24 49 50 7 8 27 28 29 30 9 31 32 12 33 34 13 14 35 36 14 15 16 19 37 20 38 18 22 21 23 20 39 40 26 41 42 25 43 24 44 25 45 46 47 48 1.47 1.4166 1.2569 1.2559 1.4732 1.4245 1.4276 1.4023 1.0148 1.0148 1.5473 1.5433 1.107 1.109 1.105 1.1051 1.544 1.1093 1.1057 1.5321 1.1079 1.1095 1.4999 1.4996 1.1115 1.1106 1.4161 1.4025 1.4025 1.4197 1.0945 1.4196 1.0944 1.4257 1.4129 1.5208 1.41 1.4181 1.0953 1.0953 1.5522 1.1069 1.1066 1.4123 1.0941 1.4251 1.0983 1.4192 1.0969 1.1034 1.1062 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 10 24 24 49 7 7 7 8 8 27 4 4 4 6 6 29 6 6 6 9 9 31 8 8 8 12 12 33 2 2 4 3 3 4 1 1 1 9 9 35 10 10 14 11 11 13 13 13 19 14 14 20 1 1 18 17 17 21 15 15 20 16 16 19 18 18 18 26 26 41 17 17 25 18 18 24 5 5 23 22 22 24 21 21 21 46 46 47 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 17 10 11 11 49 50 50 8 27 28 27 28 28 6 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 4 13 13 4 14 14 9 35 36 35 36 36 14 15 15 13 16 16 19 37 37 20 38 38 18 22 22 21 23 23 20 39 39 19 40 40 26 41 42 41 42 42 25 43 43 24 44 44 23 25 25 24 45 45 46 47 48 47 48 48 117.6529 124.001 124.0545 111.9398 120.7876 120.8161 118.3963 113.666 108.8493 107.4034 109.9845 110.0044 106.667 112.7086 106.3042 108.0206 110.7578 109.9733 108.9301 112.2702 109.785 109.9848 109.8541 108.2783 106.4926 113.3927 109.5696 110.1343 108.5356 108.071 106.9168 125.067 129.279 105.652 125.0903 129.3353 105.5719 107.1293 109.5396 109.7087 111.2003 110.6349 108.6117 108.4075 130.1349 121.4576 108.4238 130.1007 121.4755 117.5432 120.7855 121.6713 117.5281 120.7895 121.6822 115.663 124.0722 120.2648 120.5686 118.4178 121.0109 120.9928 119.6531 119.3541 121.0027 119.6472 119.35 112.8906 109.2938 109.3882 109.3714 108.4222 107.3188 120.4554 120.8851 118.6595 122.1961 118.4945 119.3087 120.6375 121.1698 118.1916 120.4712 119.5753 119.9534 110.2691 110.7216 110.9898 108.2363 108.2649 108.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 12 12 10 10 10 11 11 11 7 7 11 11 7 7 10 10 49 49 50 50 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 4 4 3 3 4 4 10 10 15 15 10 10 14 14 11 11 13 13 13 13 37 37 14 14 38 38 1 1 22 22 1 1 18 18 17 17 17 23 23 23 17 17 21 21 15 15 39 39 18 18 18 41 41 41 42 42 42 17 17 43 43 18 18 44 44 5 5 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 12 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 21 21 23 23 23 23 20 20 20 20 26 26 26 26 26 26 26 26 26 25 25 25 25 24 24 24 24 25 25 25 9 35 36 18 22 6 29 30 6 29 30 2 13 2 13 3 14 3 14 23 25 23 25 4 29 30 4 29 30 4 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 14 15 14 15 13 16 13 16 11 16 11 16 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 21 23 21 23 25 43 25 43 26 41 42 26 41 42 24 44 24 44 16 40 16 40 46 47 48 46 47 48 46 47 48 24 45 24 45 5 25 5 25 22 45 22 -178.8584 -58.1334 61.0011 174.8296 -5.1954 -73.4864 164.9996 48.2175 105.6682 -15.8458 -132.628 -1.9436 178.5329 178.8116 -0.712 1.9784 -178.5479 -178.7772 0.6965 -179.6614 -0.0478 0.3438 179.9574 -60.7845 58.1671 178.6241 62.1658 -178.8827 -58.4257 177.2916 -63.7568 56.7002 178.1588 -59.3384 57.5243 55.8333 178.3361 -64.8012 -61.3717 61.1311 177.9938 -175.6853 -54.2608 63.0782 61.851 -176.7245 -59.3855 -54.0704 67.3542 -175.3069 62.2971 -57.3683 -178.1556 -59.7053 -179.3707 59.842 -175.3144 65.0203 -55.7671 -179.0594 0.9293 0.4368 -179.5745 179.0493 -0.9734 -0.3939 179.5834 -0.0259 179.9945 179.9843 0.0046 179.961 0.0033 -0.0516 179.9907 -179.9245 -0.039 0.0504 179.9358 0.0435 -179.9133 -179.9992 0.044 -0.058 179.911 -179.9423 0.0266 0.1181 179.5221 -179.8579 -0.4539 -179.431 0.6098 0.5428 -179.4164 76.3391 -161.7042 -44.4743 -103.0494 18.9073 136.1373 -0.0428 179.6584 179.3585 -0.9403 0.0114 -179.9576 179.9683 -0.0007 -60.1306 -179.8908 59.8382 177.9564 58.1962 -62.0748 61.2314 -58.5288 -178.7998 -0.1277 179.9928 179.8324 -0.0471 -179.9303 0.4449 0.3709 -179.254 -179.9793 -0.1003 -0.3565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,21,8,19,20,6,9,15,16,25,22,7,12,23,18,24,13,14,17,10,11,5,4,2,3,1/E:(4,5)(8,9)(17,18)(20,21)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:50OO1O1NNCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s2s4;s3s4;s1s9;s10;s11s13;s13;s14;s1;s17;s15;s16s19;s18;s17;s18;s5s23;s22s24;s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s19;s20;s21;s21;s22;s23;s25;s26;s26;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623543 0.000000 5.617488 4.630674 0.000000 5.658054 2.342650 2.341533 0.000000 5.588999 11.533204 9.650071 10.463547 0.000000 4.426509 3.448939 3.775595 2.505711 9.879062 0.000000 5.579862 2.954201 2.951460 1.482187 10.768808 1.535538 0.000000 3.181711 4.539879 3.470131 3.126217 8.504955 1.532390 2.550558 0.000000 2.338839 5.529501 4.924815 4.530067 7.844600 2.532276 3.907291 1.532719 0.000000 6.178980 1.202868 3.541711 1.440184 10.875859 3.291006 2.575113 4.083101 5.264773 0.000000 5.638316 3.542107 1.203160 1.440222 9.879346 3.471988 2.574758 3.497906 4.943774 2.396602 0.000000 1.460822 6.730143 5.345602 5.507689 6.487267 3.897763 5.091430 2.541108 1.527476 6.295409 5.565007 0.000000 6.507398 2.462632 3.557650 2.332495 10.576233 4.482206 3.769421 4.899437 6.080922 1.503912 2.381231 6.843418 0.000000 6.208205 3.557749 2.463273 2.332682 9.977818 4.562267 3.769289 4.622251 5.918111 2.382022 1.503366 6.455876 1.423356 0.000000 7.357765 3.173650 4.825315 3.686083 11.024603 5.704917 5.083565 6.124112 7.178674 2.610721 3.694181 7.886350 1.377545 2.440640 0.000000 6.819572 4.825219 3.175051 3.686333 9.843002 5.830502 5.083341 5.675645 6.900263 3.695040 2.610398 7.201439 2.440800 1.377589 2.852008 0.000000 1.383422 7.784391 6.379487 6.739754 4.211057 5.744046 6.795619 4.416058 3.654770 7.248604 6.497921 2.436901 7.361396 6.931816 8.107292 7.308689 0.000000 2.343894 7.958807 6.961142 7.180121 3.731872 6.482708 7.469061 5.306628 4.659687 7.444989 6.906388 3.695602 7.360501 7.040906 7.880849 7.271633 1.421482 0.000000 7.881243 4.556935 5.216347 4.663709 10.889837 6.773869 6.131325 6.960688 8.016768 3.846464 4.256857 8.512328 2.390486 2.773445 1.415905 2.442984 8.428324 8.079945 0.000000 7.641618 5.215647 4.558181 4.663815 10.323309 6.825747 6.131242 6.772881 7.896672 4.257592 3.845967 8.211142 2.773583 2.390445 2.443013 1.415894 8.064470 7.796487 1.389712 0.000000 2.734312 7.036728 6.861682 6.654268 4.975165 6.116210 7.075417 5.224619 4.695955 6.645181 6.547805 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4.262697 9.842897 8.291616 8.840738 1.402330 8.500840 9.262098 7.044134 6.559322 9.173213 8.368425 5.160080 8.883414 8.394263 9.312485 8.338560 2.848141 2.481923 9.252310 8.782895 3.874962 2.457938 1.425059 0.000000 3.775742 9.758302 8.156156 8.673066 2.457817 7.969738 8.869735 6.472288 5.807816 9.144206 8.319530 4.307146 9.075325 8.587136 9.677260 8.724090 2.452303 2.847379 9.792546 9.341093 4.368128 1.412267 2.440465 1.419214 0.000000 3.234977 5.957478 6.594226 5.943460 5.855969 6.027465 6.681782 5.182353 4.996750 5.602576 5.949542 4.600052 5.322196 5.543616 5.412181 5.846801 3.292853 2.560979 5.704002 5.911271 1.552243 4.568385 3.523289 4.756112 5.168801 0.000000 4.432777 2.819225 4.630998 2.780998 10.037581 1.106951 2.173983 2.185150 2.781735 3.026344 3.991912 4.197389 4.336582 4.781779 5.397709 6.114825 5.833424 6.433319 6.605652 6.906365 5.860283 6.843678 7.841495 8.646776 8.187628 5.645746 0.000000 4.976190 4.218448 4.663835 3.439716 10.545153 1.109044 2.156530 2.186970 2.826648 4.232532 4.461493 4.272502 5.537080 5.643615 6.773580 6.950010 6.344543 7.195473 7.897431 7.972451 6.905863 7.094518 8.555435 9.153811 8.480438 6.954028 1.777506 0.000000 5.618548 4.002350 2.532351 2.074993 10.669825 2.197086 1.105028 2.840872 4.285412 3.405272 2.604176 5.334804 4.373640 4.030207 5.763897 5.229861 6.795323 7.339779 6.657156 6.436324 6.851369 7.674533 8.618472 9.356370 8.911718 7.283262 3.099019 2.525162 0.000000 6.296689 2.824335 3.828281 2.097376 11.653734 2.187121 1.105091 3.533477 4.747577 2.768791 3.320078 6.068864 4.117596 4.354684 5.349563 5.718638 7.605949 8.084553 6.507108 6.659790 7.386082 8.612553 9.445834 10.301813 9.905783 7.461772 2.499232 2.466478 1.798510 0.000000 3.400712 5.141109 3.392597 3.436159 8.472775 2.184332 2.835523 1.109287 2.185809 4.555810 3.643227 2.842124 5.314347 4.874371 6.600956 5.869710 4.525416 5.389325 7.365870 7.054419 5.366762 5.192921 6.629016 7.131293 6.482843 5.924848 3.101499 2.531180 2.640017 3.832943 0.000000 2.557244 4.060710 3.287894 2.735900 7.833151 2.184233 2.823129 1.105721 2.162723 3.436374 2.993645 2.755442 4.011741 3.793344 5.149401 4.800877 3.785244 4.319447 5.924670 5.778659 3.923958 4.857562 5.676306 6.470404 6.103642 4.322356 2.555264 3.102122 3.159729 3.836510 1.774699 0.000000 2.637759 4.906042 5.741973 4.618687 8.188045 2.763615 4.212758 2.181110 1.107901 4.917290 5.352434 2.157340 5.810179 6.036295 6.718083 7.111922 3.989524 4.901688 7.697446 7.869582 4.824339 4.780877 6.235405 6.795486 6.152555 4.564512 2.520594 3.116205 4.784915 4.864226 3.099274 2.542460 0.000000 3.372218 5.905659 5.804013 5.110743 8.683182 2.842812 4.289175 2.189557 1.109487 5.808726 5.757470 2.152441 6.805853 6.779745 7.914316 7.868478 4.591878 5.773981 8.866858 8.846630 5.991119 4.997477 7.011702 7.311080 6.403927 6.057673 3.162946 2.654765 4.511402 4.950808 2.523655 3.087490 1.781505 0.000000 2.118730 7.014355 5.475440 5.684324 6.466786 4.283408 5.333261 2.825934 2.194194 6.507492 5.718956 1.111475 7.023243 6.599385 8.078396 7.315357 2.744009 4.048283 8.672197 8.331978 4.738354 2.851980 5.057021 5.145749 4.185565 5.349967 4.785583 4.528697 5.280927 6.306611 2.645830 3.078883 3.095346 2.540387 0.000000 2.120179 7.204411 6.780082 6.440103 6.501283 4.745902 6.084033 3.530757 2.186338 6.962879 6.745849 1.110560 7.568938 7.450441 8.460115 8.243274 2.766803 4.115287 9.165240 9.067299 4.825071 2.826300 5.120694 5.178752 4.180222 4.948396 4.873676 4.943134 6.312167 6.924093 3.841934 3.786876 2.503095 2.470149 1.804610 0.000000 7.139926 3.059806 5.765224 4.243315 10.966862 6.017932 5.495245 6.427665 7.308709 2.936779 4.539180 8.003169 2.176273 3.451683 1.094484 3.974770 7.949082 7.457953 2.201125 3.468884 6.009940 9.354950 8.534174 9.877784 10.227098 5.635734 5.496942 7.010173 6.298328 5.592868 7.158863 5.664216 6.875904 8.190837 8.598638 8.783999 0.000000 6.517644 5.766059 3.059480 4.245058 9.111807 6.345151 5.497864 5.974392 7.236007 4.539199 2.936014 7.361109 3.451845 2.176313 3.974707 1.094422 6.870030 6.352599 3.468976 2.201177 5.410337 7.981719 7.100185 8.203517 8.585238 6.353013 6.688825 7.307440 5.416216 6.202366 5.932426 5.096366 7.540083 8.112071 7.297395 8.412426 5.069093 0.000000 8.028543 5.355466 6.357181 5.725776 10.641345 7.804748 7.170427 7.855037 8.793735 4.791626 5.370743 9.141877 3.410643 3.893640 2.180330 3.454205 8.469483 7.624553 1.095330 2.175675 6.145310 9.840590 8.381897 9.782737 10.428924 6.127246 7.495371 8.872726 7.722800 7.476063 8.396779 6.893952 8.519231 9.787305 9.585835 9.974782 2.536306 4.366353 0.000000 7.764185 6.357815 5.354934 5.726350 9.743415 7.931136 7.171359 7.677185 8.764241 5.371036 4.790941 8.872844 3.893720 3.410486 3.454085 2.180240 7.992193 7.115709 2.175615 1.095311 5.865298 9.227045 7.696731 8.990300 9.673880 6.463256 7.957431 8.989858 7.386531 7.708712 7.912903 6.672626 8.791258 9.755099 9.040061 9.816245 4.366232 2.536334 2.491883 0.000000 3.869543 6.827166 6.099206 6.207916 4.963186 6.826132 7.151266 5.791315 5.963571 6.098684 5.698266 5.325143 5.407600 5.139743 5.502070 4.952449 3.442933 2.156462 5.304003 5.030114 1.106892 4.604219 2.643926 4.060596 4.848741 2.185056 6.740334 7.814980 7.500353 8.061214 6.211390 4.775094 5.898183 7.046647 5.688031 5.887467 6.067412 5.166205 5.746138 5.295704 0.000000 2.573137 5.468817 4.670022 4.632372 5.763720 5.063841 5.439014 4.021301 4.339476 4.714545 4.261798 3.929267 4.335141 4.045000 4.827803 4.285106 2.756190 2.157479 5.012290 4.763063 1.106630 4.120036 3.347365 4.562977 4.851997 2.172502 5.058785 6.046067 5.789302 6.384073 4.475454 2.992572 4.362596 5.431973 4.316118 4.688587 5.431783 4.559696 5.727526 5.340741 1.783011 0.000000 2.778127 8.792406 7.384380 7.681951 4.616971 6.467132 7.553325 5.003951 4.098509 8.298655 7.578938 2.579058 8.572923 8.164117 9.397151 8.624828 2.186459 3.458773 9.797575 9.441248 4.743627 1.094110 3.902862 3.438701 2.161878 5.345621 6.757126 6.777582 7.576551 8.536951 4.976913 4.967278 4.590282 4.470082 2.383089 2.289924 9.890739 8.562322 10.570484 9.984444 5.575903 4.858988 0.000000 4.565823 9.018012 7.807473 8.230271 2.688887 8.439121 8.971728 7.150367 6.970903 8.307936 7.668043 5.867762 7.725609 7.318939 7.885438 7.052368 3.427736 2.161452 7.621895 7.208652 2.738459 3.907165 1.098319 2.183906 3.436746 3.658541 8.451115 9.290998 9.188833 9.962607 7.401065 6.308780 7.028324 7.928477 6.052956 6.134454 8.442093 7.025119 8.001974 7.298104 2.385461 3.631256 5.001136 0.000000 4.667877 10.727539 8.987869 9.585701 2.704229 8.740704 9.684547 7.233136 6.482854 10.124568 9.235634 4.952087 10.106064 9.582689 10.747241 9.723278 3.441712 3.944207 10.867931 10.382161 5.464958 2.174118 3.440667 2.184450 1.096878 6.229959 9.006226 9.156255 9.665571 10.719318 7.157072 6.974816 6.885177 6.939612 4.710210 4.682624 11.301966 9.530162 11.514522 10.697911 5.926313 5.926202 2.478395 4.351648 0.000000 2.663862 5.627332 6.550808 5.691307 6.225382 5.356817 6.214913 4.542670 4.140311 5.413942 5.912060 3.850889 5.436288 5.739102 5.702397 6.276929 3.052883 2.823224 6.229997 6.496116 2.193996 4.294017 3.970705 5.009387 5.124600 1.103393 4.916115 6.197217 6.862735 6.964576 5.374995 3.846595 3.590705 5.154048 4.741443 4.108751 5.848448 6.804696 6.741476 7.169287 3.101552 2.518977 4.889147 4.359260 6.133368 0.000000 4.020736 5.358388 6.485521 5.623233 6.807163 6.043293 6.518815 5.433532 5.465738 5.051204 5.675455 5.330843 4.641326 5.055476 4.523055 5.350372 4.273911 3.515610 4.826641 5.226533 2.201870 5.605123 4.449968 5.758440 6.230066 1.106197 5.562340 7.036562 7.206985 7.201080 6.239936 4.514520 4.954850 6.538620 6.092730 5.774159 4.657939 6.005113 5.169548 5.812793 2.522276 2.509594 6.355293 4.418831 7.303069 1.790271 0.000000 3.937350 6.957866 7.656098 7.046062 5.500202 7.053976 7.769182 6.174948 5.824983 6.662317 7.035858 5.273793 6.335285 6.573198 6.290713 6.769005 3.693235 2.832836 6.477117 6.710178 2.204594 4.768336 3.408528 4.564950 5.129457 1.105289 6.637120 7.939587 8.371471 8.537863 6.901774 5.363516 5.351452 6.838932 6.028096 5.438382 6.445293 7.247076 6.764610 7.152671 2.550814 3.100629 5.609165 3.401614 6.140840 1.789857 1.792160 0.000000 6.263929 11.950345 10.146719 10.880091 1.014848 10.492776 11.264240 8.999750 8.443715 11.260526 10.334365 6.965665 10.928414 10.366085 11.324922 10.192983 4.854192 4.585480 11.157752 10.606646 5.921573 4.081483 3.378361 2.110295 2.678328 6.746599 10.685283 11.077426 11.279460 12.320608 8.980634 8.495448 8.730106 9.078568 6.812674 6.830823 11.909408 9.947145 11.631020 10.686622 5.943717 6.633562 4.779193 3.700727 2.494063 7.025809 7.733350 6.385758 0.000000 6.226293 11.362073 9.742774 10.419045 1.014793 10.385270 11.017792 8.965678 8.589852 10.640683 9.801662 7.237491 10.113954 9.592938 10.332388 9.266811 4.843922 4.076834 10.017382 9.490177 5.103177 4.564563 2.672052 2.110538 3.377731 5.936101 10.493242 11.114022 11.112020 12.055659 9.052916 8.276970 8.766671 9.389138 7.218860 7.268955 10.911292 9.070904 10.378578 9.467994 4.847100 5.928366 5.508424 2.471245 3.715438 6.464675 6.793835 5.497444 1.743347 0.000000 0.2792616 0.1123932 0.0923112 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17468 LenP2D= 52955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.35D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.80121886020 -1147.96876043352 -0.167541573314 -1148.11226074483 -0.143500311307 -1147.29102179449 0.821238950337 -1148.26280097911 -0.971779184619 -1148.32826984745 -0.065468868339 -1148.33043620730 -0.002166359854 -1148.33048311847 -0.000046911167 -1148.33049772328 -0.000014604811 -1148.33041659300 0.000081130274 -1148.33042349202 -0.000006899015 -1148.33041937687 0.000004115152 -1148.33042447800 -0.000005101135 -1148.33042466808 -0.000000190081 -1148.33042466992 -0.000000001833 -1148.33042467018 -0.000000000260 -1148.33042467016 0.000000000012 -1148.33042467021 -0.000000000050 -1148.33042467 18 1.143643309745e+03 -7.068503269049e+03 2.580447485297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -2.44431169e-02 -9.19751819e-01 6.51990030e-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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007975009 0.005308281 -0.001301694 -0.029274633 0.027843887 -0.067811459 0.039188200 0.022387184 0.064066237 0.003683679 0.000870702 0.000442047 -0.010302418 0.003434969 0.003708567 -0.000481070 0.000625336 -0.002318251 -0.012694320 0.001839318 0.001049838 -0.000051962 -0.002373754 -0.000187157 0.000412634 0.007132466 -0.000087385 0.030051669 -0.022760340 0.071098923 -0.041584343 -0.018023278 -0.065145732 -0.002300284 -0.003220207 -0.013021826 0.008920346 0.015545096 0.009593406 -0.002515065 0.016226479 -0.011807343 -0.007205564 -0.010583630 -0.009127860 0.003150684 -0.011209126 0.010511872 -0.002822072 -0.011359513 -0.007347419 -0.003827918 0.002450909 0.005370436 -0.008703916 -0.004237235 -0.014542408 0.006928570 -0.005258970 0.015200320 -0.015086749 0.000165219 0.004870696 0.001421344 0.004900805 0.003710502 0.006293418 0.000309400 0.003562146 0.015738354 -0.011806819 -0.002625858 0.002118782 0.000262615 0.001464182 0.000362882 0.001455276 -0.006939438 -0.000775602 0.000072904 0.001667511 0.000151959 0.001028385 0.001832176 -0.000787708 -0.004643510 -0.005027095 0.003402485 -0.004520421 0.002136931 -0.000226211 0.001678598 0.000047009 0.000769589 0.000898256 -0.001335383 0.002664287 0.001138051 0.004272191 -0.001938714 0.002275151 0.002022720 -0.000653272 0.003724909 0.004612344 0.002930674 0.004265952 0.001864050 -0.001127566 0.000813764 -0.002444034 0.001375055 0.000601893 0.002317944 -0.000835772 -0.002893450 -0.000410722 -0.000222788 -0.002925637 0.000759727 0.002193592 -0.001077490 -0.001125648 0.005792262 -0.003184307 -0.001433517 -0.000467517 0.004983471 0.002473536 0.000077280 -0.005938139 -0.002443030 0.005387775 0.000681084 0.003772969 0.001167974 0.004743679 -0.000349998 -0.005371476 -0.001958603 -0.004864208 0.004650391 -0.004106249 -0.000793288 0.009200377 0.004795708 0.007122327 -0.000802312 -0.010379065 -0.007059853 0.071098923 0.014048675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1148.35195968515 -1148.35215685585 -0.000197170700 -1148.35215640383 0.000000452017 -1148.35233174696 -0.000175343133 -1148.35233867630 -0.000006929341 -1148.35233322946 0.000005446844 -1148.35233980256 -0.000006573099 -1148.35234017147 -0.000000368906 -1148.35234017271 -0.000000001242 -1148.35234017291 -0.000000000203 -1148.35234017297 -0.000000000057 -1148.35234017298 -0.000000000010 -1148.35234017 12 1.142618291082e+03 -7.143297598964e+03 2.618597862553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771292 -18.767721 -18.767162 -14.054033 -13.994269 -10.025057 -10.024542 -9.943849 -9.939674 -9.939387 -9.939319 -9.936676 -9.935778 -9.935722 -9.934950 -9.934646 -9.934348 -9.896807 -9.896305 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0.902284 0.911171 0.916370 0.929609 0.936491 0.936773 0.958313 0.965186 0.970351 0.985071 0.988694 0.994720 0.999282 1.019310 1.034419 1.043488 1.057723 1.078114 1.081151 1.094213 1.105562 1.107368 1.118029 1.123595 1.128638 1.142440 1.151924 1.155436 1.169959 1.175621 1.181931 1.196598 1.201261 1.218882 1.229678 1.255130 1.289524 1.303007 1.308547 1.332004 1.360758 1.411203 1.436947 1.449528 1.477624 1.485723 1.487408 1.681706 1.732796 1.843916 22.251840 22.316588 22.468831 22.490998 22.546371 22.550150 22.559336 22.560890 22.569046 22.605857 22.613854 22.615989 22.661036 22.667336 22.673151 22.683594 22.691088 22.692421 22.732411 22.771056 22.807733 31.496288 31.506769 41.536116 41.557691 41.592669 29.116135 29.116930 29.117040 22.044333 22.047401 15.955656 15.955726 15.958850 15.951216 15.958276 15.950947 15.955598 15.954483 15.955082 15.956230 15.956286 15.957616 15.954845 15.957601 15.956967 15.954593 15.954983 15.957861 15.954251 15.957546 15.957710 2.387929 2.662951 2.512441 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2.587071 2.662557 2.804119 2.786145 2.797737 2.764785 2.721957 2.647448 2.793362 2.765192 2.589435 2.659483 2.825537 2.885118 2.812627 2.840930 2.789665 2.820887 2.748980 2.793911 2.762757 2.944330 3.199999 2.939152 3.131284 3.211561 3.220316 3.496468 5.161393 5.207539 5.411088 57.410571 57.410012 57.406539 57.412367 57.409372 57.409647 57.409548 57.403244 57.398337 57.406698 57.401021 57.398910 57.390093 57.392346 57.392200 57.383617 57.391544 57.386834 57.396294 57.386623 57.384474 80.075073 80.071051 105.842828 105.841705 105.841530 1.142618291082D+03 PT12875.500S Sat Nov 4 03:30:27 2017 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 O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.271742 -0.161247 -0.160976 -0.246347 -0.643987 -0.371943 -0.396429 -0.370786 -0.405777 0.081815 0.084738 -0.310275 0.177597 0.187127 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 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 N 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 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0.28741 0.51094 0.27115 0.51795 0.24230 0.51599 0.26222 0.51575 0.27196 0.50963 0.24490 0.51174 0.28015 0.51111 0.27582 0.49683 0.20341 0.49677 0.20291 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 O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.285374 -0.203440 -0.197026 -0.220442 -0.714538 -0.377665 -0.391093 -0.339655 -0.407970 0.087810 0.083137 -0.299920 0.184629 0.190960 -0.356069 -0.357549 0.191544 0.406180 -0.211810 -0.211973 -0.510813 -0.329540 -0.626620 0.534677 -0.461455 -0.691433 0.238536 0.201545 0.238481 0.239820 0.194579 0.226996 0.211149 0.188256 0.199799 0.205964 0.269172 0.270193 0.237681 0.237824 0.196987 0.217913 0.239749 0.221788 0.212282 0.245468 0.208112 0.213074 0.299762 0.300319 0.00000 7.21795359e-01 -9.20416696e-01 1.18427940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8346 -2.3395 0.3010 2.9882 -135.4485 -122.2076 -167.2347 5.1133 2.5960 0.6516 6.1818 19.4227 -25.6044 5.1133 2.5960 0.6516 197.9183 -41.4799 -24.7561 10.1478 -98.4043 50.5248 -3.3716 -23.1476 11.5436 -20.2099 -9195.8101 -3504.8364 -1354.8265 -116.5748 503.2498 194.4046 -18.7897 266.4067 -42.2917 -1952.1637 -2150.4233 -860.8725 48.0823 66.6918 186.7825 0 -1148.3523402 4.438E-9 4.139E-6 4.595998,14.4402728,-19.0362707,3.8016176,1.9300299,0.4844577 C01 [X(C21H24N2O3)] 0.7217954 -0.9204167 0.1184279 @ -0.000003995 0.000009558 -0.000013448 0.000001891 -0.000000475 -0.000001276 -0.000003345 0.000002133 -0.000007860 0.000006856 0.000002238 -0.000008978 0.000001248 0.000000242 -0.000009094 -0.000005265 -0.000003728 0.000005296 -0.000002604 0.000004240 -0.000006409 0.000006702 0.000006040 -0.000005673 0.000005620 -0.000007308 0.000007973 -0.000004642 0.000004194 0.000006044 0.000002317 -0.000000902 0.000008090 -0.000009011 -0.000008768 -0.000002221 0.000003675 -0.000005521 0.000004120 0.000000123 0.000004894 -0.000002939 -0.000002420 0.000002502 0.000001153 -0.000002362 0.000002605 0.000003583 0.000003444 -0.000002114 0.000006491 0.000007446 -0.000001217 0.000005279 -0.000000189 -0.000001445 0.000003780 -0.000002962 0.000002693 -0.000000122 -0.000006965 -0.000002405 -0.000002521 0.000000342 -0.000004125 -0.000002971 -0.000005629 0.000002284 0.000004882 0.000008667 -0.000003178 0.000003608 -0.000003138 0.000000188 0.000001241 -0.000003845 0.000005825 -0.000006924 -0.000000355 0.000000276 -0.000005971 0.000004590 0.000000839 -0.000006024 0.000002959 0.000003603 0.000001238 0.000002207 -0.000001667 -0.000004503 0.000002181 -0.000004205 0.000000016 -0.000003614 -0.000001430 -0.000000742 0.000000498 -0.000003637 -0.000003268 -0.000001124 0.000002323 -0.000004739 0.000001137 0.000003062 -0.000000140 -0.000000322 0.000003192 -0.000003121 0.000000766 -0.000001099 0.000001188 0.000000174 0.000001161 0.000001415 -0.000000954 0.000000945 0.000003312 -0.000000151 0.000002365 0.000004656 0.000000868 -0.000000268 -0.000001848 -0.000000737 0.000001029 0.000004015 0.000002625 -0.000000489 -0.000002588 -0.000001117 -0.000001207 0.000001696 -0.000000523 0.000000637 0.000000234 0.000002510 -0.000006045 0.000006612 0.000003252 -0.000003903 0.000001876 -0.000000125 -0.000004386 0.000002999 -0.000002593 -0.000000268 0.000004165 -0.000004112 0.000000724 0.000008418 328.2362999999998 AuxInfo=1/0/N:26,21,8,19,20,6,9,15,16,25,22,7,12,23,18,24,13,14,17,10,11,5,4,2,3,1/E:(4,5)(8,9)(17,18)(20,21)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:50OO1O1NNCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s2s4;s3s4;s1s9;s10;s11s13;s13;s14;s1;s17;s15;s16s19;s18;s17;s18;s5s23;s22s24;s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s19;s20;s21;s21;s22;s23;s25;s26;s26;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000201323 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,21,8,19,20,6,9,15,16,25,22,7,12,23,18,24,13,14,17,10,11,5,4,2,3,1/E:(4,5)(8,9)(17,18)(20,21)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:50OO1O1NNCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s2s4;s3s4;s1s9;s10;s11s13;s13;s14;s1;s17;s15;s16s19;s18;s17;s18;s5s23;s22s24;s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s19;s20;s21;s21;s22;s23;s25;s26;s26;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23959.inp" -scrdir="/scratch/" chk=000201323-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 000201323 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 16 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 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 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 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 0 2 2 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 (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| 0.000228 0.000042 0.115270 0.024494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457723e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.7291121492 308 720 308 94 94 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,21,8,19,20,6,9,15,16,25,22,7,12,23,18,24,13,14,17,10,11,5,4,2,3,1/E:(4,5)(8,9)(17,18)(20,21)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:50OO1O1NNCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s2s4;s3s4;s1s9;s10;s11s13;s13;s14;s1;s17;s15;s16s19;s18;s17;s18;s5s23;s22s24;s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s19;s20;s21;s21;s22;s23;s25;s26;s26;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.104315 0.000000 5.419051 4.711139 0.000000 5.218631 2.380458 2.382661 0.000000 5.664484 11.140279 9.460064 10.130951 0.000000 4.334148 3.408414 3.921322 2.514871 9.887708 0.000000 5.334014 2.976994 2.981129 1.473242 10.605878 1.547297 0.000000 2.962621 4.358695 3.711365 3.074544 8.426491 1.543312 2.587086 0.000000 2.415545 5.290448 5.196965 4.484730 7.954716 2.563546 3.956950 1.543980 0.000000 5.627901 1.256948 3.565075 1.424508 10.441789 3.270222 2.558676 3.926941 5.090382 0.000000 5.264240 3.566370 1.255949 1.427638 9.573955 3.547571 2.562062 3.578197 5.042165 2.363698 0.000000 1.469950 6.430295 5.673068 5.446586 6.536547 3.938844 5.155394 2.570944 1.532138 6.062597 5.670889 0.000000 5.904131 2.493376 3.589445 2.330654 10.046859 4.502531 3.760747 4.784495 5.945926 1.499934 2.365704 6.631497 0.000000 5.699883 3.590234 2.492777 2.331621 9.515260 4.626537 3.761918 4.617747 5.921351 2.365722 1.499619 6.420700 1.416116 0.000000 6.699892 3.201313 4.879752 3.707726 10.387412 5.734134 5.097092 5.990154 6.998862 2.632248 3.706007 7.596292 1.402486 2.458719 0.000000 6.329826 4.880661 3.200789 3.708950 9.313744 5.931422 5.098788 5.717683 6.956239 3.706253 2.631645 7.218433 2.458980 1.402540 2.880341 0.000000 1.416578 7.312354 6.213836 6.355748 4.250420 5.704679 6.602009 4.276359 3.747192 6.744924 6.167546 2.469878 6.782944 6.445608 7.447336 6.810669 0.000000 2.405940 7.390448 6.358670 6.548177 3.757161 6.397839 7.089728 5.073553 4.809957 6.748139 6.198247 3.749317 6.486123 6.148942 6.929335 6.272940 1.425685 0.000000 7.237095 4.590085 5.267196 4.687895 10.192468 6.829865 6.147861 6.871855 7.893141 3.865477 4.276697 8.279737 2.413254 2.798448 1.419659 2.469870 7.757711 7.026868 0.000000 7.071038 5.267859 4.589467 4.688291 9.667978 6.912220 6.148475 6.756497 7.874443 4.277016 3.864871 8.111463 2.798548 2.413097 2.469760 1.419647 7.463961 6.716280 1.418086 0.000000 2.812778 6.292121 5.764254 5.683140 5.006877 5.961796 6.464232 4.877365 4.911993 5.645849 5.355459 4.278612 5.218446 5.032154 5.505752 5.140926 2.559416 1.520767 5.586815 5.412817 0.000000 2.499161 8.583822 7.180532 7.515411 3.745501 6.619651 7.598560 5.133718 4.400908 8.026898 7.302848 2.895549 8.125234 7.705463 8.838498 8.037491 1.412948 2.461610 9.124254 8.751816 3.856814 0.000000 3.698609 8.727820 7.439117 7.847606 2.456443 7.778503 8.432518 6.414055 6.109883 8.045882 7.367512 4.903908 7.646745 7.225952 7.978919 7.136763 2.435944 1.409961 7.884904 7.476788 2.551497 2.808888 0.000000 4.262697 9.842897 8.291616 8.840737 1.402330 8.500840 9.262098 7.044134 6.559322 9.173213 8.368426 5.160080 8.883413 8.394263 9.312485 8.338560 2.848141 2.481923 9.252310 8.782895 3.874961 2.457937 1.425058 0.000000 3.775742 9.758302 8.156156 8.673066 2.457817 7.969738 8.869735 6.472288 5.807816 9.144206 8.319531 4.307146 9.075325 8.587136 9.677260 8.724090 2.452303 2.847380 9.792546 9.341093 4.368128 1.412267 2.440466 1.419214 0.000000 3.234977 5.957477 6.594226 5.943460 5.855969 6.027466 6.681782 5.182353 4.996750 5.602576 5.949542 4.600052 5.322196 5.543616 5.412181 5.846801 3.292854 2.560979 5.704001 5.911271 1.552243 4.568385 3.523289 4.756112 5.168802 0.000000 4.432776 2.819225 4.630998 2.780998 10.037580 1.106951 2.173984 2.185150 2.781736 3.026345 3.991913 4.197389 4.336582 4.781780 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3.643227 2.842124 5.314346 4.874371 6.600956 5.869711 4.525417 5.389324 7.365870 7.054419 5.366762 5.192920 6.629016 7.131293 6.482842 5.924848 3.101500 2.531180 2.640017 3.832943 0.000000 2.557244 4.060709 3.287894 2.735899 7.833151 2.184234 2.823129 1.105721 2.162723 3.436374 2.993645 2.755442 4.011741 3.793343 5.149401 4.800877 3.785245 4.319447 5.924670 5.778659 3.923958 4.857562 5.676307 6.470404 6.103642 4.322356 2.555264 3.102122 3.159729 3.836510 1.774699 0.000000 2.637759 4.906041 5.741973 4.618686 8.188045 2.763615 4.212758 2.181110 1.107902 4.917290 5.352434 2.157340 5.810179 6.036295 6.718082 7.111922 3.989525 4.901687 7.697445 7.869582 4.824338 4.780877 6.235406 6.795486 6.152555 4.564512 2.520593 3.116204 4.784914 4.864225 3.099274 2.542460 0.000000 3.372217 5.905658 5.804012 5.110742 8.683181 2.842812 4.289174 2.189556 1.109486 5.808726 5.757470 2.152441 6.805853 6.779745 7.914316 7.868477 4.591879 5.773981 8.866858 8.846630 5.991119 4.997478 7.011702 7.311080 6.403927 6.057674 3.162945 2.654764 4.511401 4.950807 2.523655 3.087490 1.781506 0.000000 2.118730 7.014355 5.475440 5.684323 6.466785 4.283408 5.333261 2.825933 2.194194 6.507492 5.718956 1.111475 7.023243 6.599385 8.078395 7.315357 2.744009 4.048283 8.672197 8.331978 4.738353 2.851980 5.057022 5.145749 4.185565 5.349967 4.785582 4.528696 5.280926 6.306610 2.645830 3.078882 3.095346 2.540387 0.000000 2.120179 7.204411 6.780082 6.440103 6.501283 4.745902 6.084033 3.530757 2.186338 6.962879 6.745850 1.110560 7.568938 7.450441 8.460115 8.243274 2.766803 4.115287 9.165240 9.067299 4.825070 2.826300 5.120695 5.178752 4.180222 4.948396 4.873676 4.943134 6.312167 6.924093 3.841934 3.786877 2.503095 2.470150 1.804610 0.000000 7.139925 3.059807 5.765224 4.243315 10.966862 6.017932 5.495245 6.427665 7.308709 2.936780 4.539179 8.003168 2.176273 3.451682 1.094483 3.974769 7.949082 7.457952 2.201124 3.468884 6.009940 9.354949 8.534174 9.877783 10.227097 5.635734 5.496943 7.010173 6.298328 5.592868 7.158863 5.664216 6.875904 8.190837 8.598638 8.783999 0.000000 6.517645 5.766059 3.059481 4.245058 9.111807 6.345151 5.497864 5.974393 7.236007 4.539198 2.936015 7.361109 3.451845 2.176313 3.974707 1.094422 6.870031 6.352599 3.468975 2.201176 5.410338 7.981719 7.100186 8.203518 8.585239 6.353013 6.688826 7.307439 5.416216 6.202366 5.932427 5.096366 7.540083 8.112071 7.297395 8.412426 5.069092 0.000000 8.028543 5.355467 6.357180 5.725776 10.641345 7.804748 7.170427 7.855037 8.793736 4.791626 5.370743 9.141877 3.410644 3.893640 2.180331 3.454204 8.469483 7.624553 1.095330 2.175675 6.145310 9.840589 8.381897 9.782737 10.428924 6.127245 7.495372 8.872726 7.722800 7.476064 8.396779 6.893952 8.519231 9.787305 9.585835 9.974782 2.536306 4.366352 0.000000 7.764185 6.357815 5.354934 5.726350 9.743416 7.931136 7.171359 7.677185 8.764241 5.371036 4.790940 8.872844 3.893720 3.410486 3.454085 2.180239 7.992193 7.115709 2.175615 1.095310 5.865299 9.227044 7.696732 8.990300 9.673880 6.463256 7.957431 8.989857 7.386531 7.708712 7.912903 6.672626 8.791258 9.755099 9.040061 9.816245 4.366231 2.536333 2.491883 0.000000 3.869544 6.827166 6.099206 6.207916 4.963186 6.826132 7.151266 5.791316 5.963571 6.098683 5.698267 5.325143 5.407600 5.139743 5.502071 4.952448 3.442934 2.156462 5.304002 5.030114 1.106893 4.604218 2.643926 4.060596 4.848742 2.185056 6.740334 7.814980 7.500353 8.061214 6.211390 4.775094 5.898183 7.046648 5.688031 5.887467 6.067412 5.166205 5.746137 5.295704 0.000000 2.573137 5.468817 4.670022 4.632372 5.763720 5.063841 5.439013 4.021301 4.339476 4.714544 4.261798 3.929266 4.335141 4.044999 4.827804 4.285106 2.756190 2.157479 5.012290 4.763062 1.106630 4.120035 3.347365 4.562977 4.851997 2.172503 5.058785 6.046066 5.789302 6.384072 4.475453 2.992571 4.362595 5.431973 4.316118 4.688587 5.431782 4.559696 5.727526 5.340741 1.783012 0.000000 2.778127 8.792406 7.384380 7.681950 4.616971 6.467132 7.553325 5.003951 4.098509 8.298655 7.578939 2.579058 8.572923 8.164117 9.397152 8.624829 2.186459 3.458773 9.797575 9.441248 4.743627 1.094110 3.902863 3.438701 2.161877 5.345622 6.757126 6.777581 7.576551 8.536951 4.976913 4.967278 4.590282 4.470082 2.383089 2.289924 9.890738 8.562322 10.570484 9.984444 5.575903 4.858988 0.000000 4.565824 9.018012 7.807473 8.230270 2.688887 8.439122 8.971729 7.150367 6.970903 8.307936 7.668043 5.867762 7.725608 7.318939 7.885438 7.052368 3.427736 2.161452 7.621895 7.208652 2.738459 3.907165 1.098319 2.183906 3.436747 3.658542 8.451115 9.290998 9.188833 9.962608 7.401065 6.308780 7.028324 7.928477 6.052956 6.134454 8.442092 7.025119 8.001973 7.298104 2.385461 3.631257 5.001137 0.000000 4.667878 10.727539 8.987870 9.585701 2.704228 8.740705 9.684547 7.233137 6.482854 10.124568 9.235635 4.952088 10.106064 9.582689 10.747241 9.723278 3.441712 3.944208 10.867932 10.382161 5.464957 2.174119 3.440667 2.184450 1.096878 6.229960 9.006226 9.156255 9.665571 10.719318 7.157072 6.974817 6.885177 6.939613 4.710211 4.682624 11.301966 9.530163 11.514522 10.697911 5.926313 5.926202 2.478395 4.351648 0.000000 2.663862 5.627332 6.550808 5.691307 6.225382 5.356818 6.214913 4.542670 4.140312 5.413942 5.912061 3.850890 5.436289 5.739102 5.702397 6.276930 3.052883 2.823224 6.229997 6.496116 2.193995 4.294017 3.970705 5.009387 5.124600 1.103393 4.916115 6.197216 6.862735 6.964577 5.374996 3.846596 3.590705 5.154049 4.741443 4.108751 5.848448 6.804696 6.741476 7.169287 3.101553 2.518977 4.889147 4.359261 6.133368 0.000000 4.020736 5.358388 6.485521 5.623233 6.807163 6.043294 6.518815 5.433532 5.465739 5.051204 5.675455 5.330843 4.641327 5.055477 4.523056 5.350372 4.273911 3.515609 4.826641 5.226533 2.201870 5.605123 4.449968 5.758440 6.230066 1.106196 5.562341 7.036561 7.206985 7.201080 6.239936 4.514520 4.954849 6.538620 6.092730 5.774159 4.657939 6.005113 5.169548 5.812793 2.522277 2.509594 6.355293 4.418831 7.303069 1.790271 0.000000 3.937351 6.957866 7.656098 7.046063 5.500201 7.053977 7.769182 6.174949 5.824984 6.662317 7.035858 5.273793 6.335285 6.573198 6.290714 6.769005 3.693235 2.832836 6.477117 6.710178 2.204594 4.768335 3.408528 4.564949 5.129457 1.105289 6.637120 7.939587 8.371471 8.537864 6.901774 5.363516 5.351452 6.838932 6.028097 5.438382 6.445293 7.247077 6.764610 7.152672 2.550815 3.100630 5.609165 3.401614 6.140840 1.789858 1.792160 0.000000 6.263930 11.950345 10.146719 10.880091 1.014848 10.492776 11.264240 8.999751 8.443715 11.260526 10.334365 6.965665 10.928414 10.366085 11.324922 10.192983 4.854191 4.585481 11.157752 10.606646 5.921573 4.081483 3.378360 2.110296 2.678329 6.746600 10.685284 11.077426 11.279460 12.320608 8.980634 8.495448 8.730106 9.078569 6.812674 6.830824 11.909407 9.947146 11.631020 10.686622 5.943717 6.633562 4.779193 3.700728 2.494062 7.025809 7.733350 6.385758 0.000000 6.226294 11.362073 9.742774 10.419045 1.014793 10.385270 11.017793 8.965679 8.589852 10.640683 9.801663 7.237491 10.113954 9.592938 10.332389 9.266812 4.843922 4.076834 10.017382 9.490177 5.103178 4.564563 2.672052 2.110538 3.377731 5.936102 10.493242 11.114022 11.112020 12.055659 9.052916 8.276971 8.766671 9.389138 7.218860 7.268955 10.911292 9.070905 10.378578 9.467994 4.847100 5.928367 5.508424 2.471246 3.715437 6.464675 6.793835 5.497444 1.743347 0.000000 C21H24N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,21,8,19,20,6,9,15,16,25,22,7,12,23,18,24,13,14,17,10,11,5,4,2,3,1/E:(4,5)(8,9)(17,18)(20,21)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:50OO1O1NNCCCCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s2s4;s3s4;s1s9;s10;s11s13;s13;s14;s1;s17;s15;s16s19;s18;s17;s18;s5s23;s22s24;s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s15;s16;s19;s20;s21;s21;s22;s23;s25;s26;s26;s26;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2792615 0.1123932 0.0923112 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= 20910 NPrTT= 106648 LenC2= 17468 LenP2D= 52955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.35D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.83108349415 -1147.98339685980 -0.152313365646 -1148.09844480622 -0.115047946423 -1147.39423849944 0.704206306785 -1148.30594192832 -0.911703428887 -1148.34970407734 -0.043762149019 -1148.35223028866 -0.002526211313 -1148.35227394278 -0.000043654129 -1148.35231940355 -0.000045460765 -1148.35230815442 0.000011249128 -1148.35231617111 -0.000008016685 -1148.35231213878 0.000004032322 -1148.35231718148 -0.000005042699 -1148.35231741078 -0.000000229295 -1148.35231741636 -0.000000005579 -1148.35231741654 -0.000000000178 -1148.35231741658 -0.000000000040 -1148.35231741652 0.000000000060 -1148.35231742 18 1.142618450742e+03 -7.143298057578e+03 2.618598177270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.92D+02 1.19D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.61D+02 4.39D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 5.92D-01 7.92D-02. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 3.23D-04 1.63D-03. 96 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.34D-08 2.13D-05. 6 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 4.82D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.57D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.971 -13.727 295.893 43.537 2.191 201.610 396.336 -30.961 559.447 130.528 0.954 464.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8603.200S Sat Nov 4 04:06:34 2017 -18.77129 -18.76773 -18.76716 -14.05403 -13.99427 -10.02506 -10.02454 -9.94385 -9.93967 -9.93939 -9.93931 -9.93667 -9.93578 -9.93573 -9.93495 -9.93464 -9.93434 -9.89680 -9.89630 -9.89490 -9.89156 -9.88787 -9.88642 -9.88592 -9.88370 -9.86811 -0.98384 -0.96618 -0.94593 -0.88399 -0.82550 -0.80800 -0.75362 -0.74276 -0.71693 -0.70747 -0.69483 -0.68235 -0.64862 -0.64042 -0.62224 -0.61645 -0.58691 -0.56136 -0.56030 -0.55433 -0.53460 -0.51537 -0.51331 -0.50808 -0.47159 -0.46612 -0.46383 -0.45414 -0.44325 -0.43391 -0.43107 -0.41460 -0.41251 -0.40838 -0.40440 -0.39633 -0.38517 -0.38390 -0.37823 -0.37520 -0.36873 -0.36436 -0.35869 -0.35371 -0.34835 -0.34541 -0.34183 -0.33604 -0.33443 -0.33180 -0.31735 -0.31335 -0.30643 -0.30380 -0.29466 -0.28749 -0.28295 -0.28055 -0.27344 -0.25823 -0.25555 -0.25408 -0.24087 -0.23462 -0.22201 -0.22118 -0.20371 -0.14592 -0.12019 -0.07606 -0.02130 -0.02016 0.00572 0.01612 0.05692 0.07062 0.08166 0.08626 0.08994 0.09907 0.09955 0.10358 0.11035 0.11078 0.11305 0.11567 0.11640 0.12333 0.12842 0.12891 0.13225 0.13700 0.14192 0.14912 0.15095 0.16015 0.16326 0.17031 0.17157 0.17499 0.17854 0.18043 0.18826 0.19063 0.19237 0.19459 0.19661 0.20447 0.20579 0.21157 0.21759 0.21902 0.22365 0.22665 0.23522 0.24511 0.24821 0.25817 0.26207 0.26662 0.27004 0.27240 0.27628 0.28080 0.28213 0.28353 0.28714 0.30225 0.30555 0.30943 0.31183 0.31508 0.31657 0.32361 0.32862 0.33169 0.33707 0.33905 0.34408 0.34934 0.35229 0.35692 0.36283 0.36891 0.37417 0.37599 0.37923 0.38305 0.39157 0.39571 0.40127 0.40345 0.40845 0.41611 0.41770 0.42387 0.42764 0.43351 0.43424 0.43862 0.44845 0.45182 0.45461 0.45563 0.46538 0.47318 0.47423 0.48274 0.48589 0.49507 0.50192 0.51245 0.52549 0.52802 0.53284 0.54053 0.54956 0.56650 0.57507 0.58766 0.59792 0.59957 0.61562 0.62745 0.63875 0.64070 0.65614 0.66568 0.66956 0.68191 0.69883 0.70269 0.71747 0.74085 0.75753 0.77509 0.77801 0.78731 0.78954 0.81280 0.82661 0.83264 0.85158 0.86543 0.88142 0.89628 0.90228 0.91118 0.91638 0.92961 0.93650 0.93677 0.95832 0.96519 0.97035 0.98508 0.98870 0.99472 0.99931 1.01932 1.03443 1.04350 1.05773 1.07811 1.08115 1.09421 1.10556 1.10736 1.11804 1.12361 1.12864 1.14245 1.15194 1.15544 1.16997 1.17562 1.18193 1.19660 1.20126 1.21888 1.22969 1.25513 1.28953 1.30304 1.30855 1.33200 1.36077 1.41122 1.43694 1.44953 1.47763 1.48573 1.48740 1.68173 1.73281 1.84392 22.25184 22.31659 22.46884 22.49100 22.54637 22.55015 22.55934 22.56089 22.56905 22.60586 22.61386 22.61599 22.66104 22.66734 22.67315 22.68360 22.69109 22.69243 22.73242 22.77106 22.80774 31.49629 31.50677 41.53612 41.55769 41.59267 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 O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.285390 -0.203438 -0.196994 -0.220433 -0.714542 -0.377563 -0.391274 -0.339572 -0.407919 0.087800 0.083068 -0.300091 0.184522 0.190935 -0.356040 -0.357493 0.191575 0.406078 -0.211813 -0.211923 -0.510777 -0.329490 -0.626468 0.534647 -0.461450 -0.691408 0.238510 0.201533 0.238539 0.239852 0.194560 0.226942 0.211142 0.188257 0.199850 0.205988 0.269201 0.270203 0.237703 0.237810 0.196977 0.217920 0.239756 0.221733 0.212250 0.245469 0.208111 0.213064 0.299759 0.300322 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 O 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 -0.285390 -0.203438 -0.196994 -0.220433 -0.114461 0.062480 0.087118 0.081930 -0.008519 0.087800 0.083068 0.105747 0.184522 0.190935 -0.086839 -0.087290 0.191575 0.406078 0.025890 0.025887 -0.095880 -0.089734 -0.404735 0.534647 -0.249199 -0.024764 0.00000 7.94888058e-01 -8.53036337e-01 1.49974829e-01 2.42970810e+02 -1.37267489e+01 2.95892905e+02 4.35370962e+01 2.19106180e+00 2.01610356e+02 -4.6395 -0.0005 0.0004 0.0006 1.9728 6.3620 9.9199 14.2450 17.4076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2289 13.9489 16.8743 28.3628 34.9402 67.4204 72.6378 94.6278 107.6308 123.8898 137.1512 150.9727 155.1971 166.7658 174.1074 198.1678 208.6295 235.3979 247.9502 265.0737 279.3194 291.1047 299.7251 314.3986 322.9495 330.0264 343.1326 373.9389 409.2696 420.1647 440.5681 455.4552 461.0020 481.2436 520.9906 528.9456 538.3106 572.1013 586.6347 623.8913 658.9764 679.9104 690.2521 710.3651 711.9407 721.1753 738.8582 754.8906 785.0300 787.2972 793.1055 795.4056 819.5093 833.6750 869.5115 870.8157 900.9576 906.6770 906.9231 913.4631 924.2437 955.7123 974.1452 983.3599 993.8903 1005.7405 1013.9810 1021.8689 1039.5578 1049.6646 1064.2565 1072.5406 1075.6957 1088.3522 1099.9873 1128.6565 1142.4739 1166.5842 1170.8643 1182.9462 1185.9418 1203.6963 1209.9109 1213.3101 1246.7064 1269.2691 1273.5253 1282.5333 1283.1972 1296.6751 1310.6774 1312.5657 1333.8286 1336.9558 1354.1764 1362.1033 1366.9290 1373.1953 1382.1066 1390.8421 1416.3727 1449.4991 1450.7558 1452.0815 1453.7595 1457.0221 1463.0794 1465.2872 1472.2953 1477.1789 1481.2213 1490.9577 1504.4192 1591.7658 1615.4137 1617.7846 1626.7567 1632.1250 1643.7143 1675.7646 2937.2258 2973.1943 2975.8636 2979.3490 2981.3158 2986.2876 2997.2831 3011.3342 3025.5089 3035.5640 3038.9565 3060.9796 3072.5881 3078.0452 3094.9638 3106.4520 3121.5530 3138.6093 3152.5942 3158.9309 3164.4711 3174.1698 3574.2253 3715.2517 5.0812 4.7556 6.4236 5.3354 5.3793 3.8277 3.0706 3.8327 2.3932 3.4261 4.9715 3.3203 3.2209 4.6754 4.9785 2.6026 1.4571 4.5871 2.3606 3.0261 1.2964 2.3448 2.6315 3.2025 1.0516 6.7861 4.2747 4.7689 3.0435 3.5274 4.2966 4.8913 3.1505 2.9751 5.1136 3.9577 3.6348 3.9028 7.9499 3.2534 4.8202 6.0036 5.4851 2.4916 3.5351 2.2790 2.9681 1.7723 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