Gaussian 09 GINC-KIMIK2028 CBGUSER 000189751 EM64L-G09RevD.01 24-Oct-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 376.2377999999997 0 1 AuxInfo=1/0/N:29,27,28,12,13,25,26,10,18,19,22,23,15,20,21,17,24,11,14,16,8,7,6,9,1,3,4,5,2/E:(2,3)(6,7)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53O1OO1O1O1NNNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s6s10;s10;s12;s1s7s11;s8s13;s2s3s6;s7;s17;s17;s2;s20;s18;s19;s9s22s23;s21;s21;s25;s26;s27s28;s10;s10;s11;s12;s12;s13;s13;s15;s15;s6;s7;s8;s8;s18;s19;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16525.inp" -scrdir="/scratch/" chk=000189751.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 000189751 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 15 15 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 29 14 16 20 16 9 9 11 16 39 14 17 40 15 41 42 24 11 12 30 31 14 32 13 33 34 15 35 36 37 38 18 19 22 43 23 44 21 45 46 25 26 24 47 24 48 27 49 28 50 29 51 29 52 53 1.2101 1.3731 1.4715 1.2234 1.2224 1.2218 1.4787 1.3875 1.0205 1.4152 1.4201 1.0432 1.4928 1.0149 1.0152 1.4679 1.5374 1.5339 1.1104 1.1123 1.5571 1.1311 1.5323 1.1146 1.106 1.5381 1.1064 1.1104 1.1111 1.1141 1.4103 1.4181 1.3888 1.0974 1.3869 1.0902 1.4999 1.1072 1.1066 1.402 1.4032 1.4068 1.0969 1.4079 1.0966 1.398 1.089 1.3966 1.094 1.3985 1.089 1.3992 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 11 16 14 14 17 15 15 41 4 4 5 11 11 11 12 12 30 6 6 6 10 10 14 10 10 10 13 13 33 12 12 12 15 15 35 1 1 7 8 8 8 13 13 37 2 2 3 7 7 18 17 17 22 17 17 23 2 2 2 21 21 45 20 20 25 18 18 24 19 19 24 9 9 22 21 21 27 21 21 28 25 25 29 26 26 29 27 27 28 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 16 39 39 17 40 40 41 42 42 5 24 24 12 30 31 30 31 31 10 14 32 14 32 32 13 33 34 33 34 34 15 35 36 35 36 36 7 11 11 13 37 38 37 38 38 3 6 6 18 19 19 22 43 43 23 44 44 21 45 46 45 46 46 25 26 26 24 47 47 24 48 48 22 23 23 27 49 49 28 50 50 29 51 51 29 52 52 28 53 53 116.4217 120.1998 118.378 121.1903 126.0083 118.0619 115.7393 110.8109 110.3818 107.1118 124.389 117.7489 117.8621 114.8151 108.693 108.3282 109.9537 108.956 105.6913 110.9069 108.924 109.0466 111.9557 107.9987 107.9221 110.9217 109.1758 110.9195 110.03 109.9254 105.7377 111.0664 110.5333 110.5156 110.2208 108.8319 105.5173 122.7971 124.4067 112.7728 108.9811 113.3305 107.8118 110.2795 109.6544 106.6934 124.9938 109.3335 125.6211 122.7823 116.9771 120.2374 119.7302 120.3221 119.9475 119.7784 120.4852 119.7363 109.4812 100.2087 109.0101 113.9442 113.0118 110.3535 120.2553 119.813 119.9316 119.8558 120.6461 119.4981 119.6931 120.8673 119.4396 119.7363 119.5587 120.705 119.8908 120.2851 119.824 119.9475 119.7171 120.3325 120.127 119.8749 119.998 120.0914 119.8882 120.0204 120.0092 119.9983 119.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 16 16 16 39 39 39 11 11 39 39 17 17 40 40 14 14 40 40 41 41 41 42 42 42 4 4 5 5 12 12 12 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 6 6 10 10 32 32 10 10 10 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 7 7 19 19 7 7 18 18 17 17 43 43 17 17 44 44 2 2 45 45 46 46 20 20 26 26 20 20 25 25 18 18 47 47 19 19 48 48 21 21 49 49 21 21 50 50 25 25 51 51 26 26 52 52 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 16 16 20 20 20 11 11 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 15 15 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 3 6 21 45 46 10 14 32 10 14 32 2 3 2 3 1 11 1 11 18 19 18 19 13 37 38 13 37 38 22 23 22 23 6 14 32 6 14 32 6 14 32 13 33 34 13 33 34 13 33 34 1 7 1 7 1 7 15 35 36 15 35 36 15 35 36 8 37 38 8 37 38 8 37 38 22 43 22 43 23 44 23 44 24 47 24 47 24 48 24 48 25 26 25 26 25 26 27 49 27 49 28 50 28 50 9 23 9 23 9 22 9 22 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 53 -4.8762 177.6191 -84.5039 155.4218 39.5834 151.1743 -85.1786 32.3706 -23.3598 100.2873 -142.1635 -174.6343 7.8804 -0.2564 -177.7418 0.6857 178.9958 175.4387 -6.2512 -4.2395 176.4072 -179.0996 1.5471 66.1426 -57.0541 -174.9037 -175.367 61.4363 -56.4133 179.9477 -0.0013 -0.0248 -179.9739 59.9718 -61.9197 179.4058 -63.6259 174.4825 55.8081 -178.0103 60.0982 -58.5763 -175.0259 63.5628 -52.5644 -52.1022 -173.5135 70.3593 63.2971 -58.1142 -174.2414 -106.8401 74.8817 16.1811 -162.0972 134.9009 -43.3773 -175.5163 61.814 -54.6207 -54.6082 -177.2778 66.2874 61.4467 -61.223 -177.6577 178.5145 -56.4856 60.7176 -58.6354 66.3645 -176.4323 56.6322 -178.3679 -61.1647 -179.2177 0.9047 0.1152 -179.7624 179.2361 -0.8421 -0.1345 179.7872 -0.042 179.9685 179.836 -0.1535 0.0799 -179.9641 -179.8425 0.1136 -95.4083 84.7281 15.8631 -164.0005 142.881 -36.9826 -179.2855 0.8766 0.5779 -179.26 179.371 -1.2542 -0.4929 178.8819 -179.9606 -0.0122 0.029 179.9774 179.9413 -0.0072 -0.0153 -179.9638 -0.2532 179.8152 179.5854 -0.3461 0.0825 -179.888 -179.2884 0.7411 -0.1574 179.903 179.7741 -0.1656 0.243 -179.8174 -179.7865 0.1531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 18309 LenP2D= 54219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.34D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00262 0.00313 0.00338 0.00461 0.00492 0.00529 0.00775 0.00793 0.00883 0.01239 0.01425 0.01476 0.01539 0.01634 0.01770 0.01800 0.01883 0.01930 0.02029 0.02041 0.02060 0.02085 0.02090 0.02099 0.02103 0.02105 0.02111 0.02112 0.02116 0.02121 0.02146 0.02155 0.02376 0.03340 0.03461 0.03621 0.03801 0.04143 0.04175 0.04513 0.04751 0.04797 0.04836 0.05463 0.05619 0.06377 0.06983 0.07028 0.08065 0.08328 0.08534 0.08846 0.08957 0.09734 0.11825 0.11859 0.12216 0.12561 0.12623 0.13972 0.15813 0.15895 0.15963 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16030 0.16114 0.19404 0.21315 0.21543 0.21750 0.21982 0.21998 0.22001 0.22144 0.22213 0.22642 0.22806 0.23082 0.23507 0.23922 0.24197 0.24936 0.24999 0.25000 0.25006 0.25196 0.25528 0.25695 0.26818 0.28108 0.28735 0.28818 0.29325 0.29778 0.30489 0.31634 0.32072 0.32187 0.32411 0.32499 0.32562 0.32597 0.32760 0.32843 0.32918 0.32999 0.33037 0.33094 0.33790 0.34032 0.34090 0.34348 0.34507 0.34781 0.34901 0.34912 0.34919 0.34936 0.35450 0.36692 0.40340 0.40571 0.41515 0.41638 0.41695 0.42500 0.43716 0.44039 0.44252 0.44748 0.45139 0.45238 0.45705 0.45748 0.45861 0.46106 0.46507 0.46581 0.48125 0.50539 0.62526 0.65619 0.93949 0.94462 0.98871 RFO step: Lambda=-2.46204606D-08. 1 2 3 0.00182532 0.00000158 0.00000000 0.00000087 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 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 2.38985 2.62505 2.85680 2.41090 2.44704 2.44523 2.79850 2.58752 1.93011 2.63489 2.66736 1.96978 2.78869 1.93674 1.93490 2.78585 2.91842 2.92526 2.09392 2.08897 2.95756 2.09619 2.91943 2.08771 2.10294 2.91559 2.10032 2.09094 2.11611 2.09181 2.69407 2.69680 2.65535 2.06129 2.64794 2.07107 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1.78851 1.87681 1.95810 1.95488 1.93240 2.10057 2.10130 2.08131 2.08985 2.11312 2.08022 2.07462 2.12448 2.08408 2.08502 2.07923 2.11894 2.10296 2.08717 2.09305 2.09947 2.08000 2.10366 2.09370 2.09435 2.09512 2.09687 2.09226 2.09404 2.09205 2.09505 2.09608 -0.04110 3.11883 -1.58290 2.60311 0.56569 2.67729 -1.40771 0.61501 -0.39902 1.79916 -2.46130 -3.01780 0.14206 0.05873 -3.06460 0.03797 -3.13956 3.13320 -0.04433 -0.03364 3.11213 -3.12817 0.01760 1.09498 -1.04904 -3.11208 -2.89780 1.24137 -0.82168 3.13941 -0.00224 -0.00202 3.13951 0.95296 -1.24747 2.99181 -1.20209 2.88067 0.83676 3.06705 0.86662 -1.17728 3.07640 0.95866 -1.10445 -1.06403 3.10142 1.03831 0.97193 -1.14581 3.07427 -2.07150 1.10529 0.11309 -2.99330 2.18431 -0.92208 3.12366 0.99527 -1.04746 -1.04746 3.10734 1.06461 0.99129 -1.13709 3.10336 -3.13781 -0.94141 1.07772 -1.00667 1.18973 -3.07432 1.01435 -3.07244 -1.05330 -3.13592 0.00427 0.00139 3.14158 3.13600 -0.00616 -0.00159 3.13944 -0.00054 3.13996 -3.14071 -0.00020 0.00091 -3.14108 -3.14012 0.00108 -1.58988 1.55494 0.40418 -2.73418 2.58996 -0.54839 3.14104 -0.00031 -0.00375 3.13809 -3.14086 -0.01093 0.00393 3.13387 3.14140 -0.00014 0.00087 -3.14066 -3.14158 -0.00004 0.00040 -3.14125 0.00204 3.13879 -3.13980 -0.00304 -0.00241 -3.13971 -3.13219 0.01369 -0.00047 3.13772 -3.13722 0.00096 0.00066 -3.13753 3.13796 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.009569 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.620567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 15 15 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 29 14 16 20 16 9 9 11 16 39 14 17 40 15 41 42 24 11 12 30 31 14 32 13 33 34 15 35 36 37 38 18 19 22 43 23 44 21 45 46 25 26 24 47 24 48 27 49 28 50 29 51 29 52 53 1.2647 1.3891 1.5118 1.2758 1.2949 1.294 1.4809 1.3693 1.0214 1.3943 1.4115 1.0424 1.4757 1.0249 1.0239 1.4742 1.5444 1.548 1.1081 1.1054 1.5651 1.1093 1.5449 1.1048 1.1128 1.5429 1.1114 1.1065 1.1198 1.1069 1.4256 1.4271 1.4051 1.0908 1.4012 1.096 1.5115 1.1008 1.1031 1.4181 1.4193 1.413 1.0932 1.4147 1.0928 1.4126 1.097 1.4121 1.0959 1.4145 1.0956 1.4149 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 11 11 16 14 14 17 15 15 41 4 4 5 11 11 11 12 12 30 6 6 6 10 10 14 10 10 10 13 13 33 12 12 12 15 15 35 1 1 7 8 8 8 13 13 37 2 2 3 7 7 18 17 17 22 17 17 23 2 2 2 21 21 45 20 20 25 18 18 24 19 19 24 9 9 22 21 21 27 21 21 28 25 25 29 26 26 29 27 27 28 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 16 39 39 17 40 40 41 42 42 5 24 24 12 30 31 30 31 31 10 14 32 14 32 32 13 33 34 33 34 34 15 35 36 35 36 36 7 11 11 13 37 38 37 38 38 3 6 6 18 19 19 22 43 43 23 44 44 21 45 46 45 46 46 25 26 26 24 47 47 24 48 48 22 23 23 27 49 49 28 50 50 29 51 51 29 52 52 28 53 53 116.1235 122.8472 118.6995 118.3507 128.3939 114.8969 116.66 114.0475 114.8029 112.0507 123.7297 118.0711 118.1992 116.056 108.1631 107.2354 109.5058 108.2658 107.2674 110.6087 112.261 106.6289 112.0356 108.8156 106.1907 111.4299 109.1615 110.9887 109.716 108.0379 107.4162 112.8815 109.5231 110.1058 109.2409 108.1848 106.7079 124.7112 122.9435 112.3119 110.7125 113.9317 107.9626 108.6762 108.7631 106.6077 124.5846 111.1573 124.2493 123.472 116.865 119.6626 119.6712 119.3138 121.015 120.6532 119.4615 119.8852 111.4327 102.4763 107.5351 112.1861 112.0077 110.718 120.3533 120.3962 119.2502 119.7397 121.0725 119.1878 118.8678 121.7236 119.4085 119.4629 119.1318 121.4054 120.4911 119.5872 119.9217 120.2902 119.1752 120.5313 119.9601 119.9972 120.0421 120.1427 119.8776 119.9792 119.8653 120.0379 120.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 16 16 16 16 39 39 39 11 11 39 39 17 17 40 40 14 14 40 40 41 41 41 42 42 42 4 4 5 5 12 12 12 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 6 6 10 10 32 32 10 10 10 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 7 7 19 19 7 7 18 18 17 17 43 43 17 17 44 44 2 2 45 45 46 46 20 20 26 26 20 20 25 25 18 18 47 47 19 19 48 48 21 21 49 49 21 21 50 50 25 25 51 51 26 26 52 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 16 16 20 20 20 11 11 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 15 15 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 3 6 21 45 46 10 14 32 10 14 32 2 3 2 3 1 11 1 11 18 19 18 19 13 37 38 13 37 38 22 23 22 23 6 14 32 6 14 32 6 14 32 13 33 34 13 33 34 13 33 34 1 7 1 7 1 7 15 35 36 15 35 36 15 35 36 8 37 38 8 37 38 8 37 38 22 43 22 43 23 44 23 44 24 47 24 47 24 48 24 48 25 26 25 26 25 26 27 49 27 49 28 50 28 50 9 23 9 23 9 22 9 22 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 -2.3034 178.7434 -90.7983 149.047 32.3101 153.3804 -80.6721 35.2211 -22.8749 103.0727 -141.0341 -172.8869 8.1557 3.3807 -175.5767 2.1761 -179.8791 179.5137 -2.5416 -1.9252 178.3139 -179.2228 1.0163 62.7318 -60.1122 -178.3155 -166.0373 71.1187 -47.0846 179.8743 -0.1291 -0.1149 179.8818 54.606 -71.4678 171.4221 -68.8692 165.057 47.9469 175.7354 49.6616 -67.4485 176.254 54.918 -63.2911 -60.9727 177.6912 59.4821 55.6768 -65.6593 176.1316 -118.6834 63.3298 6.485 -171.5018 125.1592 -52.8276 178.9676 57.0198 -60.0208 -60.0198 178.0324 60.9918 56.7936 -65.1542 177.8052 -179.7869 -53.9421 61.7455 -57.6804 68.1644 -176.148 58.1154 -176.0398 -60.3522 -179.6753 0.2447 0.0793 179.9993 179.6802 -0.3524 -0.0903 179.8771 -0.0312 179.9067 -179.9498 -0.0119 0.0517 -179.9714 -179.9156 0.0613 -91.1859 89.0022 23.0646 -156.7472 148.2983 -31.5136 179.9689 -0.0159 -0.2171 179.7981 -179.9567 -0.619 0.2294 179.5671 179.989 -0.0075 0.05 -179.9466 -179.9992 -0.0026 0.0234 -179.9801 0.1157 179.8399 -179.8996 -0.1753 -0.1408 -179.8924 -179.4694 0.779 -0.0243 179.7785 -179.7484 0.0544 0.037 -179.7656 179.7884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2377999999997 AuxInfo=1/0/N:29,27,28,12,13,25,26,10,18,19,22,23,15,20,21,17,24,11,14,16,8,7,6,9,1,3,4,5,2/E:(2,3)(6,7)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53O1OO1O1O1NNNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s6s10;s10;s12;s1s7s11;s8s13;s2s3s6;s7;s17;s17;s2;s20;s18;s19;s9s22s23;s21;s21;s25;s26;s27s28;s10;s10;s11;s12;s12;s13;s13;s15;s15;s6;s7;s8;s8;s18;s19;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1399435 0.0775037 0.0522624 -14.20980 -14.05034 -14.04953 -13.97218 -10.06872 -10.02504 -9.97574 -9.97354 -9.97071 -9.95752 -9.93087 -9.92795 -9.92772 -9.92455 -9.92013 -9.91672 -9.91668 -9.91565 -9.91550 -9.91505 -9.91373 -9.91132 -9.89714 -9.89272 -1.16025 -1.04977 -1.00671 -0.98890 -0.96801 -0.88225 -0.87306 -0.80973 -0.80377 -0.79825 -0.74815 -0.73487 -0.72090 -0.70583 -0.69403 -0.69095 -0.65201 -0.65145 -0.61619 -0.58754 -0.57392 -0.56729 -0.56301 -0.54784 -0.54129 -0.53004 -0.52792 -0.51054 -0.50547 -0.49131 -0.48615 -0.47920 -0.46994 -0.45726 -0.44539 -0.44218 -0.43906 -0.43084 -0.42346 -0.42145 -0.41681 -0.41278 -0.41097 -0.40245 -0.40010 -0.39501 -0.39081 -0.38896 -0.38487 -0.37818 -0.37419 -0.36760 -0.35890 -0.35275 -0.34449 -0.34086 -0.32762 -0.32677 -0.32489 -0.31536 -0.30908 -0.30827 -0.29669 -0.29257 -0.28954 -0.27442 -0.26558 -0.26449 -0.25885 -0.25129 -0.24993 -0.24070 -0.23808 -0.23050 -0.21959 -0.21692 -0.18044 -0.11257 -0.05880 -0.05573 -0.05479 -0.04733 -0.02605 -0.01106 0.04176 0.05457 0.06005 0.06666 0.07531 0.07957 0.08603 0.08982 0.09460 0.09620 0.10659 0.10844 0.11512 0.12037 0.12521 0.12748 0.12882 0.13301 0.13499 0.14262 0.14511 0.14607 0.14961 0.15183 0.15442 0.16074 0.16586 0.16806 0.17160 0.17699 0.17857 0.17966 0.18839 0.19290 0.20327 0.20719 0.20967 0.21325 0.21630 0.21974 0.22643 0.23038 0.23926 0.24575 0.25090 0.25568 0.26036 0.26276 0.26940 0.26995 0.27236 0.27790 0.28173 0.28469 0.29471 0.29763 0.30209 0.30512 0.30922 0.31649 0.31729 0.32106 0.32419 0.32751 0.33243 0.33443 0.33895 0.34139 0.34621 0.35126 0.35565 0.35959 0.36313 0.36762 0.37547 0.37755 0.37790 0.38634 0.38822 0.39000 0.39426 0.39898 0.40516 0.40956 0.41229 0.42161 0.42284 0.42558 0.43602 0.44181 0.44560 0.45674 0.45960 0.46770 0.46924 0.47478 0.47642 0.48495 0.49049 0.49676 0.50664 0.51047 0.51730 0.52857 0.53373 0.54232 0.55962 0.56420 0.58106 0.58370 0.59388 0.59772 0.60593 0.61235 0.61799 0.62658 0.62743 0.63368 0.64492 0.64931 0.65392 0.67753 0.68632 0.69070 0.69384 0.70875 0.71315 0.72464 0.73662 0.74709 0.76535 0.77197 0.78163 0.79049 0.81106 0.81663 0.82047 0.84272 0.85278 0.86120 0.86940 0.88216 0.89453 0.90389 0.90512 0.90906 0.91528 0.92224 0.93870 0.95154 0.95465 0.96137 0.96495 0.97340 0.98517 0.98760 0.99417 1.00074 1.01088 1.01672 1.02699 1.02925 1.03997 1.04506 1.07540 1.10870 1.11146 1.11842 1.12980 1.13529 1.16717 1.17265 1.18455 1.19170 1.20588 1.21699 1.24707 1.26236 1.28881 1.29651 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5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -9.6452 2.0339 1.8753 10.0341 -207.2073 -182.8017 -157.2660 17.3215 3.6753 5.3243 -24.7823 -0.3767 25.1590 17.3215 3.6753 5.3243 -517.1005 -39.9029 102.6108 -106.2490 164.6619 91.3981 -32.0554 38.4203 118.6776 -38.1576 -17749.6613 -9376.7408 -1516.3938 1865.2013 1099.2915 237.6277 -747.7043 626.0417 -986.8169 -4615.3562 -2749.7973 -1265.7102 -593.7157 179.9995 153.0104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2377999999997 AuxInfo=1/0/N:29,27,28,12,13,25,26,10,18,19,22,23,15,20,21,17,24,11,14,16,8,7,6,9,1,3,4,5,2/E:(2,3)(6,7)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53O1OO1O1O1NNNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s6s10;s10;s12;s1s7s11;s8s13;s2s3s6;s7;s17;s17;s2;s20;s18;s19;s9s22s23;s21;s21;s25;s26;s27s28;s10;s10;s11;s12;s12;s13;s13;s15;s15;s6;s7;s8;s8;s18;s19;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1308285 0.0780982 0.0511673 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= 303 306 306 306 306 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 18136 LenP2D= 53650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.61D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 305 306 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1369.18132818379 -1369.29570896362 -0.114380779830 -1366.87186440143 2.423844562197 -1369.58707440807 -2.715210006641 -1369.77976846042 -0.192694052354 -1369.82369016465 -0.043921704225 -1369.84117306026 -0.017482895612 -1369.85484886330 -0.013675803044 -1369.85658995076 -0.001741087455 -1369.85666434485 -0.000074394096 -1369.85669153898 -0.000027194130 -1369.85680938099 -0.000117842002 -1369.85679328068 0.000016100308 -1369.85682474422 -0.000031463541 -1369.85682536274 -0.000000618518 -1369.85682673088 -0.000001368142 -1369.85682696430 -0.000000233415 -1369.85682700240 -0.000000038106 -1369.85682700490 -0.000000002501 -1369.85682700506 -0.000000000156 -1369.85682700505 0.000000000012 -1369.85682701 21 1.364724055368e+03 -8.364742580865e+03 3.046602588055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. -3.79470396e+00 8.00189142e-01 7.37787307e-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 52 53 8 8 8 8 8 7 7 7 7 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 0.050372105 0.047587963 0.030132854 0.000684966 0.010222642 0.011636065 0.019282047 -0.030957579 -0.051738061 -0.000979049 -0.090527742 -0.034808702 0.076975737 0.050228773 0.031036650 -0.002099201 -0.004598744 -0.013861711 -0.001737611 -0.003740048 -0.000666787 0.007082901 -0.009201623 0.001176901 -0.060989965 0.031863232 0.002847067 0.001024335 0.000800506 -0.006197785 -0.002571384 -0.003653201 -0.009729265 0.008499000 0.001882008 -0.000238796 0.004270534 0.000872819 0.003321340 -0.044954031 -0.051175723 -0.038725665 0.002880911 0.010382119 -0.006410679 -0.004469006 0.045576595 0.048878456 -0.018274576 0.004464107 -0.001000287 0.000539244 0.015431066 0.005944419 -0.004536852 0.003106510 0.000497607 0.000990343 -0.007978071 0.010818281 0.006701710 -0.006863314 0.006751884 0.015373054 -0.002594137 0.001330128 0.007916100 -0.014169056 -0.004240726 -0.010220579 0.006508461 0.000980679 -0.001606924 -0.000009524 0.005553882 0.008364655 -0.001996407 -0.007633697 -0.009571698 0.001481007 0.005406627 0.000518293 0.000765978 -0.009946665 -0.009183904 0.000629086 -0.006155410 0.000262978 -0.001884435 0.000938977 -0.000437276 -0.002135166 0.002747142 0.003023979 -0.000164545 0.014004503 -0.007942318 0.001513090 -0.001390173 -0.003196456 0.000374738 0.003523109 -0.003456815 -0.000193222 0.001512120 0.001271129 -0.001048349 0.002822648 -0.002078649 -0.003500860 0.001693716 -0.004654978 -0.000011180 -0.001714832 -0.001888851 -0.003952385 0.000355984 0.002035758 0.008548919 0.004544003 -0.014393206 0.001289357 -0.004523261 0.008492604 0.008890142 0.008544580 -0.000874819 -0.005899740 -0.002257279 -0.003632600 -0.000729579 -0.000876140 -0.003403253 -0.005122991 -0.005505961 -0.001590417 0.000861805 -0.000106386 -0.001513867 -0.001736257 -0.000932793 0.000830411 0.001930980 0.000907019 0.000567686 -0.000605950 0.005150854 0.000324769 -0.000959883 0.000504518 -0.004215008 0.000202629 0.001893091 0.000131940 -0.000123769 -0.004404258 -0.003943902 0.000118951 -0.002389785 0.090527742 0.017425260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1369.88732385895 -1369.88733399702 -0.000010138069 -1369.88733394950 0.000000047522 -1369.88733402876 -0.000000079265 -1369.88733403322 -0.000000004461 -1369.88733405300 -0.000000019773 -1369.88733405350 -0.000000000503 -1369.88733405350 0.000000000003 -1369.88733405 8 1.363388579388e+03 -8.302846058876e+03 3.016501349940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. (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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0.473994 0.479002 0.485828 0.490859 0.496033 0.506955 0.511662 0.524171 0.535292 0.544978 0.560463 0.567306 0.574459 0.585883 0.587143 0.598806 0.601170 0.609619 0.612454 0.613198 0.621070 0.630183 0.641204 0.646693 0.657337 0.676236 0.683412 0.687035 0.697553 0.706267 0.714359 0.734595 0.739268 0.759230 0.767190 0.779809 0.786497 0.809830 0.812899 0.818102 0.833397 0.849314 0.863064 0.867307 0.885475 0.888675 0.897511 0.902594 0.906175 0.911931 0.919240 0.930103 0.941743 0.942666 0.954061 0.964168 0.967432 0.979197 0.984341 0.994792 0.997036 1.009384 1.018991 1.026596 1.034268 1.040280 1.050830 1.062545 1.097205 1.102879 1.108099 1.124786 1.142820 1.156322 1.158656 1.174262 1.181296 1.203848 1.211898 1.241917 1.249099 1.264316 1.294675 1.307219 1.311781 1.344003 1.353157 1.375715 1.399843 1.451390 1.467536 1.472949 1.493483 1.507506 1.551677 1.689454 1.711988 1.735679 1.759077 22.261375 22.286016 22.344654 22.443322 22.504250 22.508254 22.533514 22.538079 22.552620 22.571613 22.578867 22.601589 22.617390 22.638158 22.657038 22.659126 22.671428 22.695995 22.751233 22.759566 31.356158 31.466475 31.470521 31.520658 41.460412 41.499429 41.524414 41.539932 41.568448 29.115971 29.116896 29.117030 29.117648 29.116961 22.046890 22.044969 22.043284 22.050125 15.959041 15.957106 15.956783 15.957977 15.957954 15.954541 15.954371 15.954167 15.954376 15.955397 15.955106 15.954144 15.956164 15.956028 15.960163 15.955857 15.954824 15.957087 15.957859 15.957632 2.490400 2.401496 2.464479 2.746314 2.816208 2.113338 2.030027 1.642431 1.760667 1.503788 1.585294 1.769385 1.590883 1.632279 1.598991 1.608419 1.813210 1.690200 1.714556 1.554624 1.730345 1.668670 1.429530 1.638415 1.611106 1.558024 1.304289 1.414498 1.562424 1.907201 1.297698 1.854160 1.274472 1.692460 1.150454 1.834413 1.557686 1.388595 1.259274 2.044547 1.506424 1.526447 1.710607 1.286123 1.229764 1.442760 1.308046 1.511370 1.525161 1.420582 1.530420 1.580389 1.575464 1.313849 1.253317 1.299414 1.456208 1.570754 1.556944 1.174555 1.458908 1.370942 1.339642 1.478047 1.267621 2.277507 2.178627 2.265356 2.006326 1.605126 2.377097 1.159849 1.284982 2.583624 1.829186 2.214504 1.616749 2.435400 2.029980 1.675526 1.405343 1.384778 2.341745 2.024061 1.976547 1.604908 1.402323 1.819791 1.842893 1.335802 1.517272 1.269068 1.662255 1.631019 2.047253 1.632362 1.394169 1.311156 1.429155 1.607162 1.531262 1.215524 1.471942 1.293610 1.270315 1.384747 1.317154 1.303775 1.628842 1.655277 1.772740 1.669347 1.536294 1.454452 1.486597 1.817281 1.794083 1.699169 1.812834 1.662938 1.187778 1.633054 1.398195 1.261804 1.577068 1.438049 1.535287 1.521765 1.469766 1.387087 1.904638 1.590395 1.655766 1.346685 1.745900 1.746503 1.344643 1.740957 1.926252 1.643006 1.216518 1.464113 1.833021 1.677390 1.533003 1.588141 1.686692 1.760468 1.810915 1.773208 1.621934 1.707454 1.687602 1.835398 1.785050 1.766463 1.760431 1.754407 1.877941 1.778655 2.028754 1.773539 1.782560 1.688938 1.805535 1.947394 1.793003 1.920550 1.988972 2.074882 2.263136 2.097831 1.648793 2.245969 2.540409 2.455868 1.963320 2.184029 2.138499 2.027587 2.341791 1.858121 1.807474 2.290966 2.717809 2.217618 2.176856 2.279309 2.009134 2.055259 2.645039 2.087324 2.376939 2.120635 2.264317 2.240506 3.151027 2.488525 2.489351 2.535225 2.524575 2.340416 2.063290 2.024533 1.960362 2.136070 2.375852 2.638300 2.597742 2.424927 2.701637 2.291650 2.471169 2.347980 2.463876 2.516180 2.473669 2.488418 2.636750 2.511470 2.496169 2.761056 2.627920 2.514718 2.748418 2.773628 2.851325 2.909572 2.750134 2.715389 2.793003 2.800845 2.959453 2.988944 3.243057 2.884600 2.988049 2.890394 2.707045 2.895901 2.881213 3.019353 2.731054 2.923918 2.731183 2.990455 2.956682 2.831946 2.969247 2.648724 2.897976 2.715733 2.848247 2.601871 2.726267 2.698382 2.682356 2.823243 2.672914 2.824103 2.887188 2.894051 2.945692 2.762752 2.719307 3.107316 2.826564 3.499315 3.416481 3.125824 3.436164 3.414835 3.025267 3.638794 3.060836 4.852968 5.068347 5.108980 5.231543 5.358598 57.410283 57.409191 57.396486 57.405408 57.409448 57.413214 57.412369 57.406510 57.406649 57.408250 57.398762 57.392314 57.396895 57.387064 57.394075 57.386136 57.373176 57.398783 57.383036 57.381218 80.066732 80.073739 80.072878 80.071393 105.851987 105.846185 105.843790 105.844225 105.838470 1.363388579388D+03 PT14084.400S 2017-10-24T06:06:34.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13240 0.85926 0.96923 0.83885 1.20236 1.18839 1.03514 0.30588 0.33766 0.33770 1.13233 0.85933 0.94815 0.87767 1.17964 1.09263 1.17174 0.36359 0.27743 0.35321 1.13238 0.85933 0.96052 0.85027 1.15282 1.19177 1.08874 0.41399 0.36889 0.29018 1.13259 0.85895 0.98065 0.90555 1.37252 0.93913 1.04086 0.43703 0.19357 0.33699 1.13259 0.85895 0.98100 0.90548 1.07560 1.22399 1.05257 0.26088 0.36004 0.34295 1.15911 0.83119 0.81876 0.71541 1.11972 0.97861 1.02336 0.38910 0.15297 0.20679 1.15917 0.83103 0.82135 0.78916 0.98711 1.00662 1.11433 0.17513 0.18274 0.42212 1.15943 0.83099 0.84698 0.79033 0.98130 0.94850 1.12022 0.19161 0.24396 0.42353 1.15949 0.83052 0.90059 0.55845 1.02036 0.98406 0.98209 0.16177 0.10988 0.26064 1.17427 0.81417 0.72047 0.66011 0.92491 0.84515 0.89900 0.20940 0.05628 0.13928 1.17434 0.81402 0.72226 0.66862 0.83887 0.88877 0.86810 0.07294 0.09401 0.13216 1.17425 0.81423 0.72011 0.62847 0.93984 0.87206 0.86175 0.21035 0.08096 0.08561 1.17429 0.81420 0.72487 0.60938 0.90633 0.87170 0.88429 0.17081 0.08347 0.11803 1.17452 0.81397 0.79009 0.26361 0.91494 0.82537 0.75346 0.02305 0.07276 0.13551 1.17436 0.81427 0.73033 0.63022 0.92510 0.78976 0.89802 0.24022 0.05911 0.17424 1.17443 0.81432 0.80059 0.10847 0.80477 0.86985 0.83163 0.09888 0.06594 0.09383 1.17441 0.81403 0.77092 0.30787 0.85249 0.90783 0.80870 -0.13496 -0.12519 0.13700 1.17431 0.81405 0.75029 0.55545 0.89657 0.95068 0.79663 -0.02864 0.17740 0.22007 1.17431 0.81407 0.74728 0.55819 0.94156 0.89241 0.81061 0.18101 0.08492 0.23235 1.17438 0.81405 0.74402 0.71360 0.90792 0.72159 0.97545 0.13284 0.08854 0.23383 1.17435 0.81400 0.75889 0.34185 0.90534 0.78629 0.92017 -0.16510 0.21982 -0.23886 1.17437 0.81399 0.75406 0.57232 0.96201 0.89460 0.76502 0.15520 0.08823 0.20088 1.17437 0.81404 0.75504 0.54648 0.91092 0.93996 0.77349 0.06686 0.16554 0.20274 1.17433 0.81400 0.76563 0.35322 0.81678 0.90723 0.87437 -0.07995 -0.14170 0.16040 1.17438 0.81404 0.75521 0.53289 0.92237 0.75809 0.94438 0.04929 0.24255 0.21624 1.17437 0.81400 0.75466 0.55023 0.95555 0.74816 0.92215 0.15409 0.23425 0.05468 1.17439 0.81413 0.75639 0.50912 0.94041 0.75663 0.92505 0.12453 0.24061 -0.01462 1.17438 0.81411 0.75606 0.51244 0.92089 0.75373 0.94766 -0.04633 0.24312 0.16222 1.17440 0.81414 0.75724 0.52090 0.93831 0.75198 0.92697 0.09579 0.23768 0.01818 0.51130 0.26615 0.50859 0.27108 0.50204 0.21726 0.50381 0.21973 0.52010 0.32109 0.51574 0.29896 0.50965 0.26688 0.51737 0.29827 0.51320 0.26846 0.48662 0.17978 0.47131 0.16303 0.51227 0.23695 0.51257 0.22146 0.50140 0.18602 0.51568 0.23365 0.51310 0.25987 0.50882 0.24926 0.50628 0.21133 0.50653 0.21126 0.51919 0.24051 0.51200 0.20873 0.51898 0.24789 0.51883 0.24716 0.51874 0.24551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O N N N N 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 -0.206863 -0.255709 -0.308884 -0.197834 -0.194046 -0.395017 -0.488758 -0.536855 0.032159 -0.443033 -0.274071 -0.387624 -0.357376 0.232704 -0.435638 0.337290 0.486900 -0.306814 -0.436704 -0.506217 0.483252 -0.380670 -0.349421 0.355704 -0.409437 -0.362142 -0.226628 -0.238297 -0.235598 0.222555 0.220330 0.280707 0.276467 0.158809 0.185297 0.223473 0.184363 0.218341 0.333602 0.365657 0.250788 0.265978 0.312578 0.250671 0.227037 0.241916 0.282396 0.282214 0.240300 0.279266 0.233130 0.234005 0.235749 0.00000 -14.19895 -14.05938 -14.05418 -13.97208 -10.07429 -10.02580 -9.98076 -9.97858 -9.97607 -9.96630 -9.93531 -9.93280 -9.93236 -9.93209 -9.92366 -9.92323 -9.92294 -9.92217 -9.92200 -9.92102 -9.91967 -9.91748 -9.90483 -9.89508 -1.09573 -1.03353 -0.97561 -0.95144 -0.94003 -0.88655 -0.87908 -0.80751 -0.79797 -0.79411 -0.74910 -0.73355 -0.72014 -0.70450 -0.69582 -0.68988 -0.65521 -0.64995 -0.61964 -0.59014 -0.57842 -0.57050 -0.56311 -0.55097 -0.54354 -0.53114 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13251 0.85918 0.97320 0.86290 1.18743 1.16976 1.02183 0.32162 0.33893 0.37009 1.13239 0.85930 0.95075 0.89076 1.16518 1.07993 1.17126 0.36926 0.28948 0.36421 1.13247 0.85927 0.96133 0.87740 1.15016 1.18408 1.06326 0.41903 0.39409 0.31442 1.13276 0.85884 0.99005 0.92962 1.36650 0.88552 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0.74548 0.91811 0.09881 0.23981 0.01469 0.51269 0.26592 0.50885 0.26330 0.50982 0.19738 0.51053 0.22635 0.51682 0.32972 0.51353 0.30861 0.51107 0.25993 0.51453 0.31091 0.51600 0.26985 0.48644 0.17537 0.46751 0.16152 0.50309 0.23752 0.50299 0.22043 0.50448 0.18244 0.51279 0.23365 0.51445 0.25747 0.50864 0.24705 0.50661 0.20826 0.50679 0.20730 0.51557 0.24975 0.51213 0.22117 0.51560 0.25379 0.51545 0.25341 0.51542 0.25147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O N N N N 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 -0.237469 -0.272533 -0.355523 -0.221304 -0.217511 -0.376334 -0.457257 -0.571430 0.019212 -0.424996 -0.269682 -0.389629 -0.349248 0.194152 -0.400574 0.345808 0.480177 -0.321220 -0.427721 -0.479165 0.470015 -0.362450 -0.343602 0.391981 -0.383078 -0.365635 -0.224264 -0.226264 -0.230081 0.221392 0.227844 0.292804 0.263124 0.153463 0.177859 0.229002 0.174558 0.214155 0.338188 0.370967 0.259391 0.276586 0.313081 0.253559 0.228081 0.244309 0.285128 0.285902 0.234679 0.266705 0.230607 0.231135 0.233105 0.00000 -4.22816874e+00 1.06152053e+00 8.58407817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7469 2.6981 2.1819 11.2932 -207.3878 -180.1331 -159.5711 19.4841 6.0493 3.7964 -25.0238 2.2309 22.7929 19.4841 6.0493 3.7964 -542.9034 56.2089 109.3076 -157.4595 176.8134 96.2157 -34.8914 35.3835 121.7784 -45.6934 -17470.9957 -9411.6344 -1585.8922 2120.0984 1204.1402 167.2569 -840.3602 673.2007 -1097.3804 -4825.5008 -2753.4031 -1415.7769 -644.5889 231.1588 194.7820 0 -1369.8873341 8.313E-9 7.722E-6 -18.6045584,1.6585878,16.9459705,14.4859741,4.4975264,2.8225676 C01 [X(C20H24N4O5)] -4.2281687 1.0615205 0.8584078 @ 0.000014900 0.000029558 0.000004681 -0.000009411 -0.000006884 0.000027645 0.000002799 -0.000013277 -0.000007070 0.000004013 -0.000015664 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-0.000001452 -0.000000276 0.000000639 -0.000001847 -0.000001370 0.000000747 -0.000003781 -0.000002256 -0.000001170 0.000000613 0.000003057 -0.000002210 -0.000000233 -0.000004572 -0.000002483 0.000002072 -0.000005911 -0.000000220 0.000001845 -0.000003536 -0.000001720 0.000002709 -0.000001367 -0.000000372 0.000003701 -0.000002120 0.000010095 0.000012455 -0.000000389 -0.000003337 0.000000418 -0.000006353 0.000000549 0.000003193 -0.000002317 -0.000000578 -0.000006591 -0.000001215 -0.000000682 -0.000000242 0.000001834 0.000000834 -0.000006830 0.000005087 0.000001213 0.000009200 0.000001291 0.000000449 -0.000002119 0.000001280 0.000001788 -0.000000712 0.000003266 0.000000955 0.000001084 0.000001177 0.000001683 0.000001034 -0.000000457 -0.000000528 0.000000073 0.000000655 0.000000601 -0.000001574 0.000000728 0.000000246 -0.000000089 0.000000616 376.2377999999997 AuxInfo=1/0/N:29,27,28,12,13,25,26,10,18,19,22,23,15,20,21,17,24,11,14,16,8,7,6,9,1,3,4,5,2/E:(2,3)(6,7)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53O1OO1O1O1NNNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s6s10;s10;s12;s1s7s11;s8s13;s2s3s6;s7;s17;s17;s2;s20;s18;s19;s9s22s23;s21;s21;s25;s26;s27s28;s10;s10;s11;s12;s12;s13;s13;s15;s15;s6;s7;s8;s8;s18;s19;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189751 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H24N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2377999999997 0 1 AuxInfo=1/0/N:29,27,28,12,13,25,26,10,18,19,22,23,15,20,21,17,24,11,14,16,8,7,6,9,1,3,4,5,2/E:(2,3)(6,7)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53O1OO1O1O1NNNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s6s10;s10;s12;s1s7s11;s8s13;s2s3s6;s7;s17;s17;s2;s20;s18;s19;s9s22s23;s21;s21;s25;s26;s27s28;s10;s10;s11;s12;s12;s13;s13;s15;s15;s6;s7;s8;s8;s18;s19;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17652.inp" -scrdir="/scratch/" chk=000189751-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 000189751 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000052 0.044659 0.014651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.910360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2553.0687276798 338 792 338 106 106 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 53 53 53 1.00e+00 60 F C20H24N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2377999999997 AuxInfo=1/0/N:29,27,28,12,13,25,26,10,18,19,22,23,15,20,21,17,24,11,14,16,8,7,6,9,1,3,4,5,2/E:(2,3)(6,7)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53O1OO1O1O1NNNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s6s10;s10;s12;s1s7s11;s8s13;s2s3s6;s7;s17;s17;s2;s20;s18;s19;s9s22s23;s21;s21;s25;s26;s27s28;s10;s10;s11;s12;s12;s13;s13;s15;s15;s6;s7;s8;s8;s18;s19;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1308285 0.0780982 0.0511673 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= 24753 NPrTT= 126934 LenC2= 18136 LenP2D= 53650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.61D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 304 304 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1369.19599959897 -1369.31287060104 -0.116871002070 -1366.40235406048 2.910516540568 -1369.54953725337 -3.147183192899 -1369.81581831658 -0.266281063205 -1369.86725838395 -0.051440067374 -1369.86741895061 -0.000160566656 -1369.88528578727 -0.017866836662 -1369.88712011085 -0.001834323575 -1369.88724412844 -0.000124017591 -1369.88728363807 -0.000039509632 -1369.88729430258 -0.000010664511 -1369.88730298204 -0.000008679460 -1369.88726034097 0.000042641068 -1369.88726309921 -0.000002758232 -1369.88724728018 0.000015819026 -1369.88726351608 -0.000016235904 -1369.88726836856 -0.000004852473 -1369.88726971867 -0.000001350111 -1369.88726972203 -0.000000003357 -1369.88726972288 -0.000000000851 -1369.88726972282 0.000000000055 -1369.88726972284 -0.000000000023 -1369.88726972 23 1.363388724235e+03 -8.302846010430e+03 3.016501288793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 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= 580000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 9.22D+02 1.97D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 7.53D+02 6.73D+00. 159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.51D+00 1.24D-01. 159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.32D-03 4.36D-03. 115 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 3.14D-07 4.47D-05. 17 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.13D-11 8.14D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 8.71D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 771 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.117 -19.302 291.502 15.165 7.212 180.476 668.438 -30.004 570.518 33.296 29.818 338.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8536.900S 2017-10-24T06:42:23.000+02:00 -18.82452 -18.78748 -18.78732 -18.77759 -18.76343 -14.19895 -14.05939 -14.05417 -13.97208 -10.07429 -10.02580 -9.98076 -9.97858 -9.97606 -9.96629 -9.93531 -9.93280 -9.93236 -9.93208 -9.92365 -9.92323 -9.92294 -9.92216 -9.92200 -9.92102 -9.91966 -9.91748 -9.90483 -9.89508 -1.09573 -1.03353 -0.97561 -0.95144 -0.94003 -0.88655 -0.87908 -0.80751 -0.79796 -0.79411 -0.74910 -0.73355 -0.72014 -0.70450 -0.69581 -0.68987 -0.65521 -0.64995 -0.61964 -0.59014 -0.57842 -0.57050 -0.56310 -0.55097 -0.54354 -0.53114 -0.52740 -0.51159 -0.50721 -0.48536 -0.47700 -0.47090 -0.45947 -0.45654 -0.44627 -0.44411 -0.43761 -0.43220 -0.42250 -0.42130 -0.41561 -0.41260 -0.40773 -0.40201 -0.39959 -0.39536 -0.38974 -0.38868 -0.38402 -0.38148 -0.37500 -0.37041 -0.35877 -0.34575 -0.34294 -0.33938 -0.32861 -0.32769 -0.32680 -0.31742 -0.31140 -0.30750 -0.29896 -0.29447 -0.28848 -0.27528 -0.26747 -0.26046 -0.25867 -0.24990 -0.24577 -0.24187 -0.24040 -0.22636 -0.22139 -0.21940 -0.17440 -0.12762 -0.06876 -0.06448 -0.06021 -0.05329 -0.03847 -0.01718 0.03327 0.04494 0.05804 0.06369 0.06797 0.07943 0.08203 0.08431 0.08745 0.08881 0.10061 0.10718 0.11184 0.11623 0.11801 0.12144 0.12238 0.12596 0.13375 0.13778 0.14131 0.14187 0.14507 0.14754 0.14915 0.15682 0.16061 0.16427 0.16577 0.17012 0.17271 0.17446 0.18109 0.18765 0.18840 0.20001 0.20488 0.20607 0.20949 0.21206 0.21792 0.22358 0.23112 0.23477 0.23979 0.24898 0.25071 0.25401 0.26121 0.26595 0.27114 0.27440 0.27750 0.28053 0.28811 0.29249 0.29999 0.30209 0.30662 0.31249 0.31566 0.31685 0.31960 0.32315 0.32791 0.32908 0.33212 0.33699 0.34122 0.34278 0.35061 0.35483 0.35705 0.36097 0.36660 0.36929 0.37118 0.37801 0.37862 0.38572 0.38755 0.39132 0.39874 0.40115 0.40527 0.41298 0.41405 0.41608 0.42733 0.42941 0.43258 0.44646 0.44933 0.45663 0.46146 0.46444 0.47189 0.47398 0.47897 0.48583 0.49086 0.49602 0.50694 0.51165 0.52414 0.53527 0.54497 0.56046 0.56729 0.57446 0.58588 0.58716 0.59879 0.60118 0.60965 0.61247 0.61321 0.62108 0.63018 0.64133 0.64678 0.65729 0.67624 0.68341 0.68704 0.69758 0.70627 0.71434 0.73460 0.73927 0.75923 0.76715 0.77982 0.78647 0.80980 0.81289 0.81811 0.83338 0.84930 0.86308 0.86729 0.88546 0.88868 0.89751 0.90258 0.90618 0.91192 0.91926 0.93009 0.94176 0.94267 0.95407 0.96416 0.96741 0.97919 0.98434 0.99481 0.99706 1.00939 1.01901 1.02662 1.03439 1.04029 1.05085 1.06256 1.09719 1.10288 1.10809 1.12482 1.14282 1.15632 1.15865 1.17425 1.18131 1.20387 1.21188 1.24191 1.24909 1.26430 1.29466 1.30723 1.31178 1.34404 1.35317 1.37573 1.39984 1.45139 1.46755 1.47298 1.49349 1.50750 1.55169 1.68946 1.71196 1.73569 1.75907 22.26137 22.28602 22.34465 22.44332 22.50425 22.50825 22.53352 22.53808 22.55262 22.57161 22.57887 22.60159 22.61739 22.63816 22.65704 22.65913 22.67143 22.69599 22.75123 22.75957 31.35616 31.46648 31.47051 31.52067 41.46041 41.49943 41.52441 41.53993 41.56844 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O N N N N 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 -0.237430 -0.272536 -0.355547 -0.221297 -0.217500 -0.376357 -0.457361 -0.571424 0.019172 -0.424765 -0.269582 -0.389790 -0.349265 0.194058 -0.400597 0.345754 0.480346 -0.321198 -0.427851 -0.479189 0.470164 -0.362544 -0.343620 0.392111 -0.383067 -0.365681 -0.224284 -0.226292 -0.230098 0.221353 0.227790 0.292775 0.263176 0.153466 0.177862 0.229004 0.174566 0.214163 0.338244 0.370950 0.259389 0.276585 0.313085 0.253600 0.228090 0.244280 0.285160 0.285917 0.234692 0.266688 0.230608 0.231117 0.233113 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 29 O O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.237430 -0.272536 -0.355547 -0.221297 -0.217500 -0.038113 -0.086411 -0.035450 0.019172 0.024378 0.023194 0.026851 0.057601 0.194058 -0.011868 0.345754 0.480346 -0.008113 -0.174251 -0.006819 0.470164 -0.077384 -0.057703 0.392111 -0.148375 -0.098994 0.006324 0.004825 0.003015 0.00000 -4.42210696e+00 3.64604993e-01 2.24171401e-01 3.82117185e+02 -1.93024160e+01 2.91502149e+02 1.51647448e+01 7.21206524e+00 1.80475795e+02 -10.6504 -2.1807 -0.0010 -0.0009 -0.0006 2.1638 13.3388 14.9478 22.0877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9939 14.4665 21.7901 26.0906 31.2290 37.7106 49.1524 53.8220 65.2461 73.4771 85.5356 88.3841 113.5465 129.8374 135.8588 141.1188 146.2313 165.5876 180.5987 188.7785 221.7486 235.5604 249.0883 274.4829 291.9078 313.6176 335.3837 340.0241 354.6234 375.5621 389.6743 403.3958 417.3101 439.2384 447.5052 500.3736 509.1988 516.7883 539.8446 584.2641 588.1660 593.8094 617.1049 620.3421 636.1495 646.1738 669.4847 681.7333 697.8653 704.8250 732.5935 740.5800 758.4001 763.4873 773.4354 797.7282 816.2525 829.1168 835.9642 847.3054 859.1848 878.9661 884.6883 908.0095 925.9516 936.0046 940.2599 959.4920 979.4644 983.1628 986.5441 990.4461 999.6891 1000.0777 1002.6224 1010.6600 1026.9867 1050.1965 1055.8836 1091.6976 1095.2779 1096.7534 1111.1284 1117.6069 1120.6634 1160.8275 1170.3198 1174.8019 1180.9612 1189.5000 1209.1290 1222.3751 1224.1860 1226.8730 1237.7952 1250.2177 1285.5489 1288.3414 1290.4809 1291.0985 1301.1645 1307.2075 1330.8385 1333.7907 1341.6379 1352.4136 1354.4213 1367.6246 1386.1897 1389.5555 1394.5741 1432.7129 1443.5600 1450.5927 1459.7373 1463.2480 1474.3421 1476.0907 1485.0899 1489.6017 1491.9755 1552.7510 1591.4745 1595.6196 1598.8168 1614.6861 1617.7815 1639.9664 1655.6217 2853.8939 2939.1090 2958.6696 2980.0266 2996.6386 3015.8968 3037.3414 3042.1862 3051.7486 3068.7299 3117.6028 3122.0747 3129.8236 3139.4986 3141.2870 3152.1654 3166.5752 3177.5829 3185.5037 3187.4579 3201.5867 3460.1337 3557.6275 3588.1906 5.8751 5.5387 5.7575 5.5055 5.0902 4.9861 3.7987 1.9963 7.5676 5.6186 5.1160 6.1522 4.1978 4.6340 2.9471 6.2760 3.1203 5.6418 5.3047 7.1434 3.4986 1.3631 3.6760 6.7799 5.3180 4.2434 5.2910 3.3477 4.6151 2.8057 7.6183 2.8064 3.0266 3.8620 4.0231 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