Gaussian 09 GINC-KIMIK2019 CBGUSER 000216147 EM64L-G09RevD.01 22-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 296.2374999999998 0 1 AuxInfo=1/0/N:15,24,13,22,23,20,21,11,12,18,19,16,17,9,10,5,14,6,8,7,4,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:48O1NNCCC3C3C3CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s2s4;s2s6;s3;s3;s9;s10;s11s12;s4;s4;s6;s8;s14;s14;s16;s17s20;s18;s19;s22s23;s5;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7099.inp" -scrdir="/scratch/" chk=000216147.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 000216147 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 7 5 7 8 5 9 10 6 7 14 15 25 26 8 16 17 11 27 28 12 29 30 13 31 32 13 33 34 35 36 18 19 37 38 39 20 40 21 41 22 42 23 43 21 44 45 24 46 24 47 48 1.2074 1.4872 1.4318 1.4296 1.4911 1.4982 1.4967 1.5204 1.5654 1.5164 1.5297 1.1148 1.12 1.4293 1.3811 1.3898 1.5366 1.1112 1.1163 1.5387 1.1117 1.1114 1.5339 1.1051 1.1086 1.5338 1.1091 1.1047 1.1056 1.1062 1.4029 1.4042 1.0961 1.0992 1.0985 1.4092 1.0883 1.4063 1.0843 1.398 1.0901 1.3969 1.0888 1.3937 1.0875 1.0899 1.3976 1.089 1.3983 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 5 5 7 5 5 9 6 6 6 7 7 14 2 2 2 3 3 25 4 4 8 1 1 2 2 2 6 3 3 3 11 11 27 3 3 3 12 12 29 9 9 9 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35 4 4 18 4 4 4 37 37 38 6 6 20 8 8 21 14 14 22 14 14 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 7 8 8 9 10 10 7 14 15 14 15 15 3 25 26 25 26 26 8 16 16 2 4 4 6 17 17 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 18 19 19 37 38 39 38 39 39 20 40 40 21 41 41 22 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 48 48 122.3053 123.6886 110.0189 112.0199 112.7694 112.2612 102.1096 110.615 111.8218 112.027 106.5554 113.1242 108.6458 107.9322 106.5723 112.0043 113.357 108.0606 109.9582 129.9837 120.0575 123.0634 128.8894 108.0321 109.428 129.0413 121.4767 109.6974 112.4695 107.7729 109.9726 109.9171 106.9354 109.5371 108.0704 112.5345 109.3214 109.8149 107.4858 111.0779 109.5865 109.342 110.633 109.6452 106.4402 111.2095 109.2042 109.6387 109.5137 110.6064 106.5482 109.9643 110.1479 110.1728 110.1114 110.2265 106.1552 121.0496 119.7254 119.2001 111.6466 110.89 111.4166 107.9442 107.05 107.697 118.7698 120.911 120.3187 117.5513 121.7058 120.7419 120.2533 120.6889 119.0569 120.3625 120.1398 119.4976 120.7596 119.2571 119.9833 121.3813 118.8725 119.7462 120.3306 119.6568 120.0126 120.2251 119.8096 119.9653 119.6267 120.1945 120.1788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 7 7 7 8 8 8 5 5 8 8 5 5 7 7 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 7 7 14 14 15 15 6 6 14 14 15 15 6 6 7 7 15 15 6 6 6 7 7 7 14 14 14 4 4 16 16 4 4 8 8 2 2 6 6 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 4 4 19 19 4 4 18 18 6 6 40 40 8 8 41 41 14 14 42 42 14 14 43 43 16 16 44 44 18 18 46 46 19 19 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 5 5 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 3 25 26 3 25 26 1 4 1 4 6 17 6 17 2 25 26 2 25 26 11 27 28 11 27 28 12 29 30 12 29 30 8 16 8 16 8 16 1 2 1 2 1 2 18 19 18 19 18 19 37 38 39 37 38 39 37 38 39 2 17 2 17 20 40 20 40 21 41 21 41 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 22 42 22 42 23 43 23 43 21 44 21 44 20 45 20 45 24 46 24 46 24 47 24 47 17 45 17 45 23 48 23 48 22 48 22 48 -78.7443 159.5998 43.7333 76.5247 -45.1312 -160.9978 -16.1203 165.1747 -174.3747 6.9203 -164.4628 18.22 -6.57 176.1127 98.9278 -141.9395 -19.3413 -133.2707 -14.1379 108.4603 -172.8673 64.4035 -53.2159 59.0609 -63.6683 178.7123 173.4016 54.3844 -64.1421 -58.9237 -177.941 63.5326 0.6882 -179.0377 -118.6874 61.5867 114.2559 -65.47 176.8493 -4.5451 -64.7745 113.8312 59.4361 -121.9582 93.0096 -85.1585 -20.1924 161.6395 -140.6565 41.1753 63.336 -176.2491 -56.3018 174.1158 -65.4693 54.478 -62.3532 58.0617 178.0091 3.4389 -179.0041 -176.8038 0.7532 179.3115 -0.9346 -0.3908 179.3631 176.4391 -3.9423 -0.5942 179.0244 -56.753 -179.2996 64.388 67.4433 -55.1033 -171.4157 -175.0835 62.3699 -53.9425 56.7059 -64.2639 179.3428 174.9477 53.9778 -62.4154 -67.3568 171.6733 55.28 55.4064 176.9371 -66.2845 177.3455 -61.1237 55.6546 -65.5564 55.9744 172.7527 -55.4371 -176.9897 66.2218 65.3509 -56.2017 -172.9902 -177.5143 60.9331 -55.8555 -178.6737 1.6544 -0.4961 179.8321 178.6419 -1.4982 0.4397 -179.7003 -0.0902 179.9201 -179.8455 0.1648 0.1045 -179.904 -179.5179 0.4735 0.2666 -179.694 179.9438 -0.0168 -0.1525 179.8281 179.9867 -0.0327 0.2401 -179.7513 -179.7703 0.2384 0.0257 -179.9585 179.9861 0.0019 -0.0826 179.9016 179.9368 -0.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16229 LenP2D= 50893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.25D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00367 0.00419 0.00486 0.00503 0.00546 0.00699 0.00755 0.00947 0.01030 0.01321 0.01514 0.01705 0.01777 0.02036 0.02045 0.02076 0.02081 0.02088 0.02102 0.02113 0.02118 0.02118 0.02122 0.02128 0.02148 0.02157 0.02177 0.02195 0.02734 0.02827 0.04002 0.04309 0.04433 0.04887 0.04987 0.05317 0.05430 0.05545 0.05687 0.05773 0.05889 0.06095 0.06382 0.06554 0.06653 0.07899 0.07948 0.07963 0.08425 0.08811 0.08888 0.08969 0.09190 0.10083 0.11952 0.12270 0.12981 0.13483 0.15136 0.15638 0.15838 0.15853 0.15984 0.15993 0.16000 0.16001 0.16001 0.16007 0.16021 0.16025 0.16077 0.16218 0.18554 0.19021 0.21192 0.21951 0.22000 0.22017 0.22638 0.23228 0.23518 0.23714 0.24463 0.24824 0.25383 0.25789 0.27131 0.27466 0.28065 0.28357 0.28635 0.28835 0.29249 0.29866 0.31451 0.31702 0.32010 0.32123 0.32253 0.32428 0.32466 0.32480 0.32697 0.32748 0.33008 0.33074 0.33111 0.33178 0.33642 0.33798 0.33862 0.34328 0.34826 0.34856 0.34933 0.34981 0.35035 0.35082 0.35141 0.35230 0.35500 0.36772 0.37145 0.38656 0.40061 0.41577 0.41736 0.41782 0.43649 0.45396 0.45551 0.45834 0.45891 0.46536 0.47136 0.51161 0.84529 RFO step: Lambda=-4.82320758D-08. 1 2 3 0.00186580 0.00000216 0.00000000 0.00000131 0.00000029 0.00000029 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 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 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0.00015 0.00007 0.00017 0.00016 0.00010 0.00003 -0.00002 -0.00009 -0.00009 -0.00010 -0.00002 -0.00002 -0.00003 -0.00011 -0.00011 -0.00012 -0.00004 -0.00001 -0.00002 0.00005 0.00008 0.00007 -0.00001 0.00002 0.00001 0.00007 0.00009 0.00014 0.00003 0.00004 0.00010 0.00007 0.00008 0.00014 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00005 0.00004 0.00005 -0.00001 -0.00012 0.00009 -0.00014 0.00007 0.00011 0.00023 0.00012 0.00024 -0.00003 0.00003 -0.00013 -0.00008 0.00001 -0.00001 0.00006 0.00004 0.00005 0.00005 -0.00015 -0.00015 -0.00001 0.00002 -0.00013 -0.00010 -0.00001 0.00001 -0.00007 -0.00005 0.00006 0.00000 0.00006 0.00000 -0.00008 -0.00001 -0.00011 -0.00005 2.38129 2.76812 2.65830 2.68832 2.79144 2.81084 2.80720 2.90232 2.94944 2.91589 2.95133 2.09284 2.10772 2.68335 2.65136 2.65809 2.91112 2.11815 2.08737 2.91586 2.09261 2.12029 2.92054 2.09139 2.09212 2.92170 2.09244 2.09186 2.09048 2.09737 2.67920 2.68355 2.08386 2.08521 2.08744 2.68263 2.06961 2.67728 2.06544 2.67056 2.06766 2.66719 2.07087 2.67415 2.06973 2.07084 2.66916 2.07101 2.67137 2.07114 2.07059 2.15386 2.18714 1.94160 1.96684 1.95745 1.95733 1.77896 1.96483 1.94284 1.96626 1.85274 1.94875 1.95729 1.90554 1.84266 1.88107 1.97858 1.89729 1.90687 2.28901 2.08722 2.17875 2.21802 1.88573 1.91026 2.23830 2.13463 1.93097 1.93308 1.89154 1.91080 1.92620 1.87032 1.93052 1.89341 1.94400 1.92251 1.90053 1.87207 1.93135 1.90769 1.89920 1.93178 1.91304 1.87977 1.93309 1.89706 1.90810 1.91069 1.93309 1.88071 1.92193 1.93058 1.90844 1.92695 1.90813 1.86686 2.12805 2.09087 2.06365 1.93784 1.91203 1.92833 1.90321 1.88051 1.90123 2.07937 2.10919 2.09455 2.05045 2.11173 2.12052 2.10869 2.09328 2.08088 2.11247 2.09865 2.07201 2.10225 2.09017 2.09077 2.11228 2.08257 2.08832 2.10220 2.08659 2.09437 2.09844 2.08869 2.09606 2.08089 2.10162 2.10066 -2.02922 2.17044 0.13346 1.15263 -0.93089 -2.96787 0.04708 -3.13184 -3.12976 -0.02548 3.09920 -0.03967 -0.00634 3.13798 1.19443 -2.99095 -0.89031 -2.86011 -0.76230 1.33834 -3.02575 1.13530 -0.91170 1.02872 -1.09341 -3.14041 3.02466 0.91425 -1.14233 -1.02483 -3.13524 1.09137 -0.04802 3.10826 -2.15893 0.99735 1.92087 -1.20603 -3.13615 0.04384 -1.02624 2.15376 1.11172 -1.99148 1.77953 -1.32355 -0.22042 2.95968 -2.30345 0.87665 1.17654 -3.00353 -0.90888 3.09849 -1.08157 1.01308 -1.03568 1.06744 -3.12109 0.03614 -3.10798 -3.11817 0.02089 3.11625 -0.03928 -0.00940 3.11826 3.12001 -0.05458 -0.01855 3.09004 -0.98534 -3.11710 1.11760 1.14987 -0.98189 -3.03038 -3.07873 1.07270 -0.97578 0.97990 -1.11985 3.11471 3.07294 0.97319 -1.07543 -1.16183 3.02161 0.97299 0.95095 3.08569 -1.14597 3.06854 -1.07990 0.97162 -1.14372 0.99102 3.04255 -0.94840 -3.08528 1.14870 1.14320 -0.99368 -3.04288 -3.06856 1.07774 -0.97146 -3.09541 0.07409 0.00825 -3.10544 3.09718 -0.05595 -0.00732 3.12275 -0.00326 3.13979 -3.13103 0.01202 0.00538 3.14077 -3.10304 0.03235 -0.00235 -3.13636 3.11154 -0.02247 0.00043 3.14031 -3.12980 0.01007 0.00532 -3.13005 -3.13773 0.01008 -0.00468 -3.13963 3.12930 -0.00565 0.00562 3.14057 -3.13424 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.009973 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.911519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 7 5 7 8 5 9 10 6 7 14 15 25 26 8 16 17 11 27 28 12 29 30 13 31 32 13 33 34 35 36 18 19 37 38 39 20 40 21 41 22 42 23 43 21 44 45 24 46 24 47 48 1.2601 1.4649 1.4067 1.4226 1.4772 1.4875 1.4856 1.5359 1.5607 1.5429 1.5619 1.1075 1.1153 1.42 1.403 1.4066 1.5405 1.1209 1.1046 1.543 1.1074 1.122 1.5455 1.1067 1.1071 1.5461 1.1073 1.107 1.1062 1.1099 1.4178 1.4201 1.1027 1.1034 1.1046 1.4196 1.0952 1.4168 1.093 1.4132 1.0942 1.4114 1.0959 1.4151 1.0953 1.0958 1.4125 1.0959 1.4136 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 5 5 7 5 5 9 6 6 6 7 7 14 2 2 2 3 3 25 4 4 8 1 1 2 2 2 6 3 3 3 11 11 27 3 3 3 12 12 29 9 9 9 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35 4 4 18 4 4 4 37 37 38 6 6 20 8 8 21 14 14 22 14 14 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 7 8 8 9 10 10 7 14 15 14 15 15 3 25 26 25 26 26 8 16 16 2 4 4 6 17 17 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 18 19 19 37 38 39 38 39 39 20 40 40 21 41 41 22 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 48 48 123.4135 125.3037 111.2477 112.6863 112.1597 112.1461 101.9278 112.5803 111.2959 112.6664 106.1428 111.6713 112.1433 109.1752 105.5735 107.7756 113.3705 108.71 109.2555 131.1459 119.5936 124.8327 127.0859 108.0428 109.4468 128.2503 122.3027 110.6373 110.7537 108.3729 109.4801 110.3682 107.1639 110.6068 108.4811 111.3859 110.154 108.8926 107.2632 110.6576 109.3055 108.8158 110.6816 109.6098 107.7013 110.7586 108.6932 109.3279 109.4754 110.7558 107.7558 110.1228 110.6134 109.3449 110.4035 109.3295 106.961 121.9125 119.813 118.239 111.029 109.5571 110.48 109.0504 107.7408 108.9323 119.1363 120.8432 120.0155 117.4814 120.9953 121.4955 120.8202 119.9314 119.2296 121.0334 120.2457 118.7176 120.4493 119.7604 119.7903 121.0267 119.3226 119.6498 120.4455 119.5555 119.9976 120.2327 119.6722 120.095 119.2268 120.4124 120.3597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 7 7 7 8 8 8 5 5 8 8 5 5 7 7 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 7 7 14 14 15 15 6 6 14 14 15 15 6 6 7 7 15 15 6 6 6 7 7 7 14 14 14 4 4 16 16 4 4 8 8 2 2 6 6 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 4 4 19 19 4 4 18 18 6 6 40 40 8 8 41 41 14 14 42 42 14 14 43 43 16 16 44 44 18 18 46 46 19 19 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 5 5 5 5 5 5 7 7 7 7 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 3 25 26 3 25 26 1 4 1 4 6 17 6 17 2 25 26 2 25 26 11 27 28 11 27 28 12 29 30 12 29 30 8 16 8 16 8 16 1 2 1 2 1 2 18 19 18 19 18 19 37 38 39 37 38 39 37 38 39 2 17 2 17 20 40 20 40 21 41 21 41 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 22 42 22 42 23 43 23 43 21 44 21 44 20 45 20 45 24 46 24 46 24 47 24 47 17 45 17 45 23 48 23 48 22 48 22 -116.3166 124.3117 7.601 66.0283 -53.3434 -170.0541 2.6962 -179.4297 -179.3568 -1.4828 177.5458 -2.2919 -0.3542 179.808 68.508 -171.3031 -50.9382 -163.7998 -43.6109 76.7539 -173.3584 65.0549 -52.2285 58.9423 -62.6444 -179.9278 173.3004 52.3841 -65.4507 -58.7205 -179.6368 62.5284 -2.7723 178.0679 -123.7306 57.1096 110.0164 -69.1433 -179.6495 2.5379 -58.7511 123.4364 63.7621 -114.0505 101.7806 -76.0139 -12.817 169.3885 -132.1687 50.0369 67.3584 -172.1328 -52.1179 177.4643 -62.0269 57.9879 -59.3939 61.1149 -178.8703 2.0795 -178.0712 -178.6481 1.2011 178.5454 -2.2592 -0.5423 178.6531 178.7542 -3.1333 -1.0648 177.0478 -56.4509 -178.5918 64.0392 65.8835 -56.2574 -173.6264 -176.3915 61.4676 -55.9014 56.1462 -64.162 178.4609 176.0636 55.7554 -61.6218 -66.5673 173.1246 55.7474 54.4815 176.7922 -65.6672 175.8129 -61.8764 55.6642 -65.5341 56.7766 174.3172 -54.3404 -176.7748 65.8176 65.5005 -56.934 -174.3416 -175.8181 61.7474 -55.6601 -177.3468 4.2399 0.481 -177.9323 177.4488 -3.2187 -0.4261 178.9063 -0.1852 179.8952 -179.3874 0.6929 0.3076 179.9537 -177.795 1.8512 -0.1374 -179.7032 178.2869 -1.2788 0.0256 179.9251 -179.3168 0.5827 0.3056 -179.3394 -179.7748 0.5802 -0.2716 -179.8872 179.2922 -0.3234 0.3265 179.9423 -179.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 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AuxInfo=1/0/N:15,24,13,22,23,20,21,11,12,18,19,16,17,9,10,5,14,6,8,7,4,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:48O1NNCCC3C3C3CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s2s4;s2s6;s3;s3;s9;s10;s11s12;s4;s4;s6;s8;s14;s14;s16;s17s20;s18;s19;s22s23;s5;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364714 0.000000 3.939920 2.441134 0.000000 2.528991 2.403088 4.680771 0.000000 2.939685 1.464863 1.477185 3.820862 0.000000 3.639940 2.320612 4.412541 1.535880 3.733443 0.000000 1.260137 1.406731 3.534785 1.560740 2.528683 2.405347 0.000000 3.542759 1.422622 3.164868 2.411153 2.564829 1.419963 2.335219 0.000000 3.815752 3.022542 1.487484 4.767568 2.467714 4.800341 3.653394 3.848646 0.000000 5.113343 3.745059 1.485555 6.086953 2.458534 5.765580 4.859437 4.428089 2.466879 0.000000 5.296771 4.355024 2.490171 5.982578 3.820974 5.823762 5.063063 4.875103 1.540487 2.938575 0.000000 6.322831 4.900631 2.490232 7.109511 3.816901 6.666374 6.017472 5.360165 2.936424 1.543008 2.534350 0.000000 6.287244 5.256902 2.935290 7.201041 4.348059 6.961605 6.127832 5.826322 2.537995 2.542099 1.545482 1.546069 0.000000 3.170333 3.553596 5.961380 1.542897 4.869506 2.561110 2.583100 3.562274 6.153270 7.277394 7.453084 8.432712 8.610946 0.000000 3.084979 3.403486 5.227272 1.561850 4.705604 2.557485 2.496151 3.444147 4.874656 6.701430 5.881052 7.506493 7.284917 2.568983 0.000000 5.011064 3.640074 5.511488 2.676416 4.972834 1.403040 3.796113 2.439786 5.938429 6.804070 6.765244 7.560384 7.904933 3.289785 3.361181 0.000000 4.855813 2.545604 3.354946 3.759543 3.141659 2.475791 3.700532 1.406604 4.301481 4.330073 5.010613 5.039831 5.746279 4.819828 4.684403 2.864804 0.000000 3.155066 3.856216 6.205179 2.589107 4.899080 3.530320 2.918338 4.163954 6.542612 7.356155 7.973446 8.674264 8.969507 1.417809 3.759328 4.368236 5.382345 0.000000 4.484738 4.811504 7.196152 2.564316 6.195591 3.277590 3.899379 4.547094 7.324414 8.555624 8.519619 9.629808 9.763458 1.420062 3.051548 3.463840 5.666270 2.435573 0.000000 6.015000 4.203515 5.628032 3.922020 5.295644 2.433779 4.756843 2.795494 6.250746 6.748082 6.873987 7.345394 7.857976 4.606356 4.616458 1.419592 2.465069 5.530440 4.818826 0.000000 5.946698 3.779680 4.709889 4.334100 4.545482 2.819868 4.714366 2.413506 5.543465 5.646625 6.081163 6.182130 6.864975 5.225969 5.149464 2.460462 1.416772 5.952623 5.755101 1.415109 0.000000 4.448598 5.232511 7.567397 3.887187 6.215987 4.729053 4.327974 5.449934 7.941248 8.658905 9.382838 10.016855 10.356069 2.461778 4.923167 5.322840 6.574851 1.413179 2.814017 6.456722 7.001110 0.000000 5.473274 5.972234 8.399493 3.871144 7.282482 4.543857 5.042494 5.748512 8.596690 9.699075 9.850762 10.855006 11.050653 2.464829 4.405811 4.609799 6.809706 2.818847 1.411446 5.858833 6.834258 2.437894 0.000000 5.466870 6.154446 8.568630 4.397295 7.298175 5.151870 5.223007 6.136000 8.874786 9.751659 10.244156 11.036054 11.325299 2.855323 5.194243 5.431124 7.213115 2.452573 2.449445 6.606281 7.399006 1.412488 1.413623 0.000000 3.742560 2.106664 2.099391 4.406924 1.107473 4.093817 3.261099 2.831713 3.400632 2.558820 4.588640 3.990209 4.860852 5.267889 5.505416 5.194254 3.067718 5.136604 6.578752 5.325638 4.433015 6.342526 7.559113 7.463384 0.000000 2.443193 2.065682 2.175570 4.057243 1.115326 4.357279 2.545275 3.413084 2.716140 2.906150 4.192055 4.322094 4.670132 4.940483 4.873785 5.695967 4.192053 4.763343 6.332807 6.200009 5.571585 6.032273 7.336008 7.215141 1.806348 0.000000 3.684987 3.522199 2.156511 5.193632 2.788400 5.493342 3.892983 4.608397 1.120865 2.764573 2.186564 3.366333 2.829880 6.449323 5.283744 6.737363 5.209543 6.668849 7.686102 7.174113 6.510009 8.024500 8.887953 9.044572 3.727474 2.575617 0.000000 3.250243 2.621921 2.113886 3.898946 2.644248 4.051799 2.979987 3.362462 1.104590 3.408246 2.185797 3.932256 3.500614 5.339934 3.821670 5.189962 4.058131 5.893406 6.425201 5.672759 5.191127 7.301154 7.736503 8.124742 3.688807 2.908246 1.790865 0.000000 5.517219 3.907666 2.115670 6.303319 2.636429 5.820538 5.146311 4.418778 3.412073 1.107362 3.934566 2.187362 3.504679 7.375005 7.127344 6.768046 4.110029 7.358361 8.647110 6.574723 5.376843 8.589077 9.716701 9.696997 2.250771 3.214982 3.762714 4.218296 0.000000 5.085526 4.198588 2.163632 6.492434 2.790532 6.403811 5.103991 5.134739 2.773221 1.121988 3.373245 2.181940 2.831927 7.590359 7.090341 7.556937 5.241134 7.517405 8.933062 7.639894 6.608601 8.780147 10.019561 9.958423 2.945607 2.796523 2.598118 3.767081 1.795140 0.000000 5.584849 5.030414 3.441483 6.355776 4.630534 6.375855 5.495316 5.603366 2.173763 3.936092 1.106728 3.502842 2.195796 7.824186 5.997345 7.318742 5.884482 8.403851 8.829060 7.548555 6.895676 9.805770 10.171886 10.618917 5.505350 4.837477 2.486078 2.525455 4.978437 4.185089 0.000000 5.676418 4.389537 2.761153 5.886002 4.089320 5.488161 5.206452 4.577098 2.167690 3.351949 1.107097 2.817501 2.182349 7.404366 5.764548 6.242175 4.509382 8.065121 8.363611 6.199700 5.401638 9.474692 9.729482 10.234831 4.771065 4.694343 3.094317 2.482200 4.161766 4.057483 1.787624 0.000000 6.683891 4.954037 2.760852 7.074886 4.085424 6.411800 6.176774 5.112219 3.349857 2.168431 2.815433 1.107271 2.181259 8.430912 7.480240 7.131663 4.543198 8.788423 9.539189 6.740617 5.519950 10.130306 10.788151 11.061595 4.171764 4.816075 4.051311 4.161256 2.479804 3.090427 3.836962 2.646293 0.000000 7.189891 5.829893 3.441566 8.109668 4.624596 7.664647 6.955887 6.319186 3.933894 2.176447 3.503535 1.106974 2.197442 9.379615 8.566868 8.552655 5.926811 9.522844 10.611294 8.276562 7.047914 10.830494 11.799201 11.905270 4.634291 5.030393 4.177415 4.975533 2.527436 2.476868 4.358993 3.839622 1.788584 0.000000 7.305536 6.214436 3.933379 8.072272 5.384084 7.748948 7.098633 6.645119 3.503232 3.505375 2.194562 2.192405 1.106242 9.526305 8.054021 8.583224 6.435939 9.964691 10.619312 8.434327 7.425785 11.361345 11.939260 12.284321 5.858692 5.762922 3.844125 4.350495 4.350836 3.842756 2.557903 2.509257 2.505565 2.555695 0.000000 6.300561 5.631026 3.361986 7.575717 4.598177 7.529119 6.359523 6.416658 2.822291 2.827342 2.180999 2.181315 1.109884 8.916708 7.650710 8.588385 6.497719 9.155726 10.130095 8.663348 7.707188 10.516187 11.374506 11.556398 5.144358 4.660198 2.656718 3.836347 3.843425 2.659882 2.500798 3.094774 3.094013 2.502338 1.781000 0.000000 4.130686 4.290749 6.151627 2.211670 5.663089 2.881015 3.479874 4.034102 5.831810 7.634483 6.716272 8.372075 8.156460 2.828409 1.102739 3.221691 5.138490 4.184399 2.769343 4.515557 5.315710 5.155324 4.090044 5.126984 6.389278 5.913523 6.316684 4.763503 8.014255 8.096767 6.807204 6.471343 8.244237 9.450009 8.857967 8.594194 0.000000 2.845849 3.908008 5.642482 2.193350 5.060284 3.503154 2.731367 4.269887 5.129110 7.071220 6.205136 7.929445 7.592974 2.819864 1.103445 4.399092 5.587181 3.770869 3.328676 5.684792 6.173603 4.849859 4.513996 5.167511 5.928813 4.985588 5.314210 4.100056 7.574556 7.299317 6.193447 6.262455 8.041780 8.959615 8.399448 7.810989 1.796653 0.000000 3.333847 3.280826 4.653327 2.206091 4.438665 2.753327 2.710882 3.311192 4.134602 6.130143 4.960382 6.758502 6.422242 3.526253 1.104624 3.559768 4.402529 4.649936 4.087003 4.588324 4.930632 5.902656 5.469322 6.253643 5.326487 4.711666 4.654812 3.042489 6.656085 6.580778 5.028473 4.785639 6.701140 7.843805 7.118793 6.847097 1.782855 1.796866 0.000000 5.490385 4.498229 6.489251 2.983244 5.900202 2.177974 4.370666 3.440420 6.793100 7.825922 7.626237 8.587046 8.845386 3.234072 3.416521 1.095193 3.959897 4.435028 2.946372 2.184067 3.450825 5.194684 3.999407 5.021977 6.169733 6.523290 7.540943 5.950772 7.825729 8.536786 8.082826 7.110464 8.174802 9.597726 9.513141 9.504122 2.947706 4.391841 3.816546 0.000000 5.215242 2.856444 2.852761 4.587286 2.908697 3.465224 4.201980 2.180957 4.021490 3.526369 4.605020 4.171281 5.076885 5.682761 5.489890 3.957245 1.092985 6.094315 6.641928 3.461325 2.195414 7.306553 7.769723 8.068871 2.654704 4.018091 4.921568 4.066003 3.184493 4.510550 5.594829 4.150042 3.639594 4.975028 5.749726 5.844972 6.054156 6.312273 5.101049 5.052412 0.000000 2.542661 3.352410 5.528459 2.803992 4.145002 3.710545 2.511323 3.969744 5.931118 6.567694 7.422215 7.956444 8.295668 2.180715 4.052760 4.773237 5.179655 1.094177 3.432499 5.811737 5.977828 2.168967 3.912615 3.436822 4.351724 3.870841 5.954068 5.422362 6.564159 6.629493 7.895243 7.623149 8.166906 8.744138 9.332256 8.403809 4.708296 4.011812 4.773121 5.061004 5.724042 0.000000 4.967895 5.102576 7.368995 2.767769 6.548475 3.267979 4.276884 4.657933 7.389542 8.788093 8.440840 9.723976 9.769373 2.187507 2.807119 3.176274 5.689694 3.435944 1.095852 4.532369 5.613970 3.909616 2.163206 3.432791 7.006530 6.791422 7.849912 6.416571 8.938849 9.250636 8.690572 8.180353 9.553070 10.752021 10.546005 10.211251 2.156694 3.253166 3.750736 2.439107 6.719958 4.350064 0.000000 7.052683 5.297631 6.663594 4.841469 6.379510 3.426313 5.800776 3.890710 7.269775 7.740216 7.792625 8.249261 8.768355 5.373391 5.417980 2.181372 3.452386 6.330429 5.343253 1.095260 2.177661 7.119539 6.258068 7.093051 6.368144 7.293097 8.221293 6.682130 7.530428 8.667385 8.443822 7.039709 7.563506 9.159021 9.270967 9.621565 5.133815 6.495429 5.416834 2.511132 4.362332 6.717123 4.943139 0.000000 6.951038 4.700721 5.255138 5.428199 5.259686 3.915627 5.740548 3.409956 6.170484 5.981125 6.520238 6.340661 7.140644 6.299014 6.208213 3.449622 2.174576 6.978810 6.788462 2.176627 1.095845 7.982467 7.816874 8.367527 5.018582 6.335322 7.176546 5.947292 5.604564 7.010838 7.386357 5.755753 5.542144 7.111876 7.589806 8.053482 6.343695 7.240588 5.922104 4.350408 2.524740 6.974474 6.621739 2.501395 0.000000 4.883539 5.765169 7.972893 4.761372 6.551770 5.580884 4.930771 6.120176 8.418438 8.934266 9.908418 10.364954 10.770155 3.449086 5.853783 6.243393 7.198016 2.173949 3.909897 7.292459 7.712759 1.095937 3.433703 2.178092 6.576039 6.254091 8.401350 7.883005 8.806618 8.953703 10.360565 10.081101 10.550098 11.101888 11.812056 10.852556 6.178680 5.706656 6.790044 6.197790 7.825176 2.488159 5.005490 7.976878 8.653270 0.000000 6.478441 6.927433 9.339096 4.737298 8.280040 5.297633 6.019796 6.586948 9.495961 10.668603 10.686291 11.771622 11.936004 3.452553 5.066342 5.131345 7.574502 3.914808 2.173708 6.325890 7.438126 3.434256 1.096007 2.180218 8.564694 8.376157 9.828535 8.590626 10.691238 11.030290 10.971129 10.503498 11.652646 12.738791 12.786428 12.298102 4.541635 5.193583 6.109155 4.336490 8.580951 5.008544 2.480593 6.560992 8.376127 4.344351 0.000000 6.467072 7.203795 9.606559 5.492922 8.302418 6.208204 6.286081 7.180537 9.938935 10.751270 11.323604 12.065279 12.383617 3.951039 6.255409 6.402964 8.210553 3.446669 3.443718 7.522285 8.343194 2.182350 2.182811 1.095716 8.411639 8.184943 10.077619 9.204730 10.656965 10.928916 11.698993 11.324298 12.098175 12.910885 13.353447 12.594136 6.134643 6.182724 7.326194 5.934644 9.057084 4.341166 4.336127 7.929491 9.273337 2.515099 2.517005 0.000000 0.4750763 0.1384559 0.1231075 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= 279 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16068 LenP2D= 50288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.75D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 277 277 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.574387647413 -997.580640152277 -0.006252504864 -997.854718149907 -0.274077997630 -997.904469545571 -0.049751395664 -998.016726703484 -0.112257157913 -998.018669139484 -0.001942436000 -998.019011935885 -0.000342796400 -998.019100977044 -0.000089041159 -998.019107924768 -0.000006947724 -998.019197812740 -0.000089887972 -998.019198589594 -0.000000776854 -998.019198347040 0.000000242554 -998.019198771073 -0.000000424033 -998.019198784345 -0.000000013271 -998.019198784825 -0.000000000480 -998.019198784987 -0.000000000162 -998.019198784990 -0.000000000003 -998.019198785 17 9.935802525659e+02 -6.430155994492e+03 2.383870144385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63403079e-01 -6.99027394e-01 -2.64446359e-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 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 -0.006166486 0.073766494 0.013642042 0.003301631 -0.005850171 0.007088150 -0.005486001 0.006823685 -0.017915094 -0.011887179 0.001158967 -0.006205691 0.008079123 -0.001850631 0.007185583 -0.013116979 0.009661019 -0.007125302 0.004969669 -0.071374640 -0.025315612 0.010039435 0.016806773 0.005052688 0.011620563 -0.003658102 0.010332616 0.006015773 -0.006490158 0.005838406 0.001608014 0.003927583 0.004182826 -0.002389817 -0.006030070 -0.001613885 -0.004773399 -0.000371404 0.004640693 -0.004660510 0.002097060 0.002858852 -0.001717363 0.002183802 0.011444293 0.004826122 -0.005420782 0.003681959 -0.004201266 -0.000067856 -0.002557189 -0.003574474 0.002577309 -0.005257248 -0.000282807 -0.002991714 0.004169590 0.008253901 -0.007939250 0.005421231 -0.007863847 -0.006779743 -0.006913217 0.000852057 0.004391957 -0.008565750 0.007131191 -0.003616227 0.005726453 0.009580508 0.002285825 -0.002763843 -0.000603328 0.002821040 0.006754363 -0.001724568 -0.005833661 0.003792166 -0.002976391 0.001293611 -0.004422844 -0.007386270 -0.002401409 -0.003847040 -0.000348802 0.002950824 0.000760507 -0.002299377 0.003739277 -0.002374226 -0.000173379 0.002030104 -0.000337648 0.000389621 -0.000605864 -0.001848852 0.001364346 0.001560722 -0.001127483 -0.001597112 -0.000383316 -0.001733933 -0.000664008 -0.000485654 0.000747536 0.000013520 0.001502807 -0.002395803 0.002318119 -0.003422210 0.002217345 0.000986004 0.003566107 -0.000355507 -0.003939497 -0.001717242 -0.000450266 0.004104013 -0.000664593 0.002667222 -0.005365444 -0.000139852 -0.004667505 -0.002887638 0.001040544 -0.000921816 0.000259531 -0.001476676 0.003914317 0.001674627 -0.005185296 0.000539185 -0.001315316 -0.003652444 -0.001502241 0.000965524 0.002502120 -0.003881059 0.003910947 -0.001593207 0.002842508 0.005137020 0.001314544 -0.001401477 0.073766494 0.010186259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.034307755331 -998.034325655265 -0.000017899935 -998.034325590846 0.000000064419 -998.034325723015 -0.000000132169 -998.034325753041 -0.000000030025 -998.034325758111 -0.000000005070 -998.034325758256 -0.000000000145 -998.034325758349 -0.000000000094 -998.034325758335 0.000000000014 -998.034325758 9 9.928683466858e+02 -6.381199992082e+03 2.359679263835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -18.743687 -14.046139 -13.994852 -10.001931 -9.962820 -9.947409 -9.938056 -9.923628 -9.918639 -9.915626 -9.914275 -9.908230 -9.907767 -9.906795 -9.904383 -9.903476 -9.903415 -9.902936 -9.902488 -9.899689 -9.894542 -9.893965 -9.892357 -9.890336 -0.959286 -0.891460 -0.843894 -0.784244 -0.770527 -0.740908 -0.719675 -0.682056 -0.677865 -0.676501 -0.671729 -0.654498 -0.641587 -0.595433 -0.567387 -0.563588 -0.555143 -0.543770 -0.542066 -0.516924 -0.504178 -0.492610 -0.473175 -0.456128 -0.450725 -0.444731 -0.419584 -0.414287 -0.407026 -0.403453 -0.399843 -0.397741 -0.391591 -0.387244 -0.383655 -0.374889 -0.368408 -0.367046 -0.362315 -0.357314 -0.347953 -0.338380 -0.336795 -0.331852 -0.329493 -0.325379 -0.318908 -0.315353 -0.305061 -0.303775 -0.295998 -0.288097 -0.283732 -0.277757 -0.274049 -0.264298 -0.227323 -0.223416 -0.215955 -0.211545 -0.191245 -0.172005 -0.051546 -0.041707 -0.034238 -0.030308 -0.011548 0.073483 0.076208 0.083932 0.087961 0.092320 0.094965 0.100011 0.103254 0.110763 0.114450 0.118259 0.120784 0.124408 0.125815 0.133062 0.135426 0.138838 0.143685 0.145698 0.149860 0.155071 0.160519 0.163705 0.167344 0.170171 0.174603 0.179296 0.184958 0.189333 0.190781 0.197274 0.199623 0.201972 0.204585 0.210152 0.211288 0.216581 0.224522 0.228616 0.236377 0.238151 0.242068 0.248341 0.254664 0.256843 0.267802 0.271889 0.279953 0.282322 0.288183 0.292142 0.298421 0.300369 0.303128 0.307610 0.314694 0.325009 0.330321 0.330943 0.337875 0.343196 0.348472 0.352860 0.354563 0.360752 0.366806 0.370035 0.374656 0.376961 0.382443 0.388177 0.394088 0.397609 0.402633 0.403268 0.408312 0.414072 0.418095 0.425206 0.425450 0.430451 0.433481 0.438159 0.445366 0.455902 0.465544 0.469931 0.479887 0.482404 0.485517 0.487266 0.491691 0.503718 0.514418 0.518924 0.529190 0.541985 0.545171 0.547432 0.557536 0.577863 0.596528 0.606780 0.619309 0.622546 0.626571 0.635786 0.641799 0.662062 0.672359 0.680395 0.687137 0.715669 0.719799 0.736188 0.753562 0.757510 0.792150 0.804597 0.814237 0.831189 0.840263 0.858169 0.875020 0.892493 0.903528 0.908897 0.917759 0.920361 0.940818 0.946585 0.959803 0.964211 0.971308 0.985481 0.998901 1.001791 1.013641 1.020945 1.026205 1.035199 1.049507 1.084287 1.097356 1.100577 1.107457 1.114898 1.120819 1.136689 1.152371 1.155010 1.168033 1.172413 1.180258 1.190075 1.201037 1.213516 1.230328 1.242277 1.261714 1.278418 1.307131 1.325976 1.368726 1.374808 1.391364 1.425849 1.453543 1.478168 1.514995 1.566850 1.613449 1.784363 22.288047 22.394657 22.476961 22.512213 22.543768 22.557980 22.564375 22.584362 22.589274 22.591480 22.611794 22.626763 22.662713 22.668248 22.676647 22.684221 22.692000 22.718424 22.761254 22.779499 22.809897 31.545858 31.553230 41.597183 29.116737 22.043690 22.048543 15.955092 15.958236 15.953567 15.956121 15.958542 15.955069 15.958053 15.952345 15.954616 15.956007 15.954624 15.955454 15.954372 15.956060 15.955835 15.955888 15.954279 15.956078 15.957789 15.958482 15.957622 2.381142 2.075111 1.737788 1.513413 1.538384 1.472645 1.444360 1.461143 1.630911 1.627162 1.604929 1.593744 1.623923 1.522374 1.505434 1.429070 1.552129 1.469175 1.562330 1.466804 1.449031 1.226406 1.142934 1.211805 1.129092 1.300503 1.215105 1.335665 1.253632 1.491877 1.124553 1.218229 1.238421 1.277354 1.191644 1.211204 1.285693 1.397845 1.335880 1.440794 1.305565 1.484311 1.228572 1.328118 1.334879 1.348335 1.320445 1.256693 1.276943 1.133143 1.402062 1.449135 1.153809 1.368670 1.355581 1.516266 1.183207 1.204992 1.317892 2.134776 1.642574 1.715464 1.764651 1.543756 1.399920 1.465168 1.771641 1.182729 1.282729 1.368134 1.195647 1.562012 1.340456 1.314933 1.334608 1.515595 1.245025 1.224388 1.303187 1.293142 1.254088 1.136013 1.157340 1.402864 1.250957 1.222905 1.278019 1.382650 1.271469 1.190614 1.395135 1.417522 1.362999 1.626793 1.315349 1.461852 1.516683 1.548999 1.539323 1.385341 1.472373 1.437849 1.281758 1.016185 1.180571 1.315962 1.387173 1.307736 1.433265 1.441395 1.377518 1.500669 1.304852 1.459034 1.380677 1.607527 1.384761 1.465179 1.515767 1.568962 1.635858 1.507446 1.636951 1.723926 1.676308 1.896761 1.653951 1.770669 1.989195 1.645636 1.564296 1.852502 1.682891 1.996211 1.693809 1.518538 1.989819 1.838521 1.682285 1.843162 1.913788 1.937283 1.966039 1.883689 1.810614 2.053896 2.074343 2.129046 2.223572 2.215351 1.909911 2.075923 2.142607 2.055603 2.131888 2.023925 2.137648 2.290177 1.922491 1.820678 2.121605 1.955571 2.012559 2.793450 2.053219 1.812687 2.103894 1.897417 2.236817 2.424732 2.200317 2.435266 2.297528 2.953529 2.375640 2.126816 1.943056 2.446165 1.953590 2.734780 2.280969 2.484410 2.143020 2.245770 2.488228 2.469447 2.470514 2.463440 2.730771 2.685121 2.659278 2.781689 2.740290 2.936400 2.966919 2.898746 2.969667 2.932983 2.905678 2.943430 2.949614 2.897026 2.957195 3.007891 2.937272 2.870665 2.989730 3.001018 3.017113 2.631386 2.869522 2.632310 2.642830 2.879855 2.646464 2.637049 2.658804 2.760070 2.647941 2.708318 2.747066 2.718841 2.784190 2.672735 2.716177 2.936790 2.733765 2.730072 2.752944 2.934386 2.877243 2.916959 2.928548 3.368359 2.931448 2.932676 3.039892 4.100555 3.988682 5.269524 57.409204 57.405602 57.404910 57.400811 57.410334 57.404556 57.404349 57.408283 57.409369 57.403788 57.396359 57.395436 57.398741 57.380461 57.380006 57.399680 57.397333 57.400462 57.403583 57.380209 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85915 0.97285 0.86090 1.24427 1.03963 1.09586 0.41379 0.21315 0.39095 1.15919 0.83093 0.82214 0.72764 1.01993 0.96851 1.10107 0.15930 0.06689 0.34384 1.15940 0.83085 0.83056 0.75591 0.89178 1.19579 0.92515 0.04690 0.37043 0.06938 1.17429 0.81369 0.71125 0.69507 0.87152 0.85918 0.87542 0.04433 -0.04391 0.06718 1.17432 0.81420 0.73715 0.65325 0.76941 0.97092 0.88086 0.02086 0.24231 0.12824 1.17433 0.81380 0.74720 0.42502 0.87479 0.90793 0.82334 -0.03609 -0.13021 0.11049 1.17455 0.81383 0.78591 0.30032 0.84612 0.86650 0.76178 0.19029 0.07140 0.17902 1.17435 0.81386 0.76321 0.35032 0.90685 0.84170 0.83944 -0.00218 -0.05494 0.14911 1.17433 0.81419 0.73111 0.63174 0.92560 0.88001 0.82479 0.12239 0.16367 0.07588 1.17434 0.81422 0.73105 0.62994 0.82586 0.92770 0.87218 0.04286 0.21323 0.13256 1.17428 0.81423 0.72345 0.62747 0.85377 0.91918 0.88860 0.05333 0.19414 0.15089 1.17429 0.81423 0.72393 0.62435 0.88048 0.90234 0.87565 0.11248 0.17551 0.10703 1.17430 0.81428 0.72412 0.61397 0.88523 0.90192 0.86679 0.15219 0.17286 0.09385 1.17441 0.81386 0.75338 0.41689 0.88165 0.81386 0.87822 -0.17189 0.07854 -0.12771 1.17426 0.81423 0.72594 0.71718 0.93104 0.93798 0.83189 0.22410 0.23595 0.12688 1.17436 0.81402 0.75026 0.56038 0.90427 0.91321 0.80271 0.19595 0.00633 0.24762 1.17433 0.81407 0.74914 0.53355 0.91284 0.90156 0.81800 0.17451 -0.00279 0.24413 1.17438 0.81399 0.75202 0.57386 0.93820 0.80619 0.87040 0.10969 0.19751 0.14786 1.17437 0.81402 0.75048 0.54790 0.91608 0.81078 0.89265 0.02693 0.24715 0.20693 1.17439 0.81415 0.75184 0.53076 0.87930 0.92746 0.80228 0.06119 0.12222 0.20052 1.17442 0.81413 0.75392 0.54830 0.88226 0.92723 0.79149 0.05736 0.08786 0.18930 1.17441 0.81411 0.75483 0.52932 0.91284 0.80297 0.88841 -0.02851 0.21947 0.17275 1.17441 0.81411 0.75344 0.53571 0.92825 0.80050 0.87726 0.11284 0.19339 0.07018 1.17442 0.81416 0.75486 0.53837 0.93287 0.79838 0.87257 0.11744 0.17341 0.06715 0.51454 0.25920 0.50696 0.24927 0.51024 0.30555 0.51741 0.25856 0.51706 0.27491 0.51078 0.30912 0.51357 0.28986 0.51191 0.28105 0.51210 0.28348 0.51367 0.29213 0.51549 0.26810 0.51292 0.29546 0.51282 0.26922 0.50739 0.23601 0.51047 0.26500 0.51639 0.24946 0.51339 0.22143 0.51565 0.23710 0.51856 0.26766 0.51586 0.25882 0.51584 0.25988 0.51609 0.25932 0.51662 0.25955 0.51604 0.25590 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 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 -0.223051 -0.199424 -0.076145 -0.068021 -0.391531 0.289401 0.010285 0.218283 -0.343714 -0.363937 -0.399341 -0.390288 -0.399528 0.488791 -0.719441 -0.369123 -0.319326 -0.384100 -0.387296 -0.264109 -0.226266 -0.240608 -0.260097 -0.243625 0.226266 0.243767 0.184213 0.224033 0.208031 0.180101 0.196561 0.207045 0.204418 0.194198 0.216411 0.191623 0.217957 0.256603 0.224533 0.234150 0.265181 0.247256 0.213778 0.225322 0.224281 0.224592 0.223829 0.228064 0.00000 -6.21407007e-01 -7.94149395e-01 -8.87313329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5795 -2.0185 -0.2255 2.5729 -124.2992 -148.2349 -135.9076 -4.0555 5.2279 -3.7282 11.8480 -12.0876 0.2396 -4.0555 5.2279 -3.7282 51.1397 -77.5611 -13.5857 -2.6853 0.0600 -10.1931 14.1373 8.7405 -7.8163 -24.7658 -8602.1367 -2107.7186 -1040.0935 -31.8071 10.4871 -47.9222 54.4460 27.3565 54.0542 -1925.2900 -1640.5966 -539.2360 -67.4260 14.3911 16.6769 0 -998.0343258 3.047E-9 1.442E-5 8.8087167,-8.9868662,0.1781496,-3.0151406,3.8867924,-2.7718045 C01 [X(C21H24N2O1)] -0.621407 -0.7941494 -0.0887313 @ -0.000009631 0.000006655 0.000011689 -0.000040712 -0.000000989 -0.000010686 -0.000020921 0.000012616 0.000017988 -0.000058819 -0.000018265 0.000088067 0.000029385 -0.000010901 0.000010098 0.000009602 0.000013524 -0.000011791 -0.000008288 -0.000014594 -0.000034778 0.000021518 0.000002385 0.000007939 0.000005206 -0.000024058 -0.000037480 0.000022755 -0.000002997 0.000027138 -0.000002882 -0.000003849 0.000009239 -0.000001601 -0.000009503 -0.000010560 -0.000010600 0.000005220 0.000015943 0.000042392 0.000042546 -0.000013840 0.000016696 -0.000007120 -0.000034482 -0.000004950 0.000001379 -0.000005790 0.000002714 0.000000815 0.000003302 -0.000005547 -0.000025179 -0.000001794 -0.000000080 -0.000007047 -0.000013835 0.000009041 0.000008634 0.000001503 -0.000007124 0.000006234 -0.000003055 0.000004819 -0.000000359 -0.000001483 -0.000004222 -0.000001115 -0.000007629 -0.000008964 0.000007213 0.000001285 -0.000001572 -0.000001235 -0.000005716 -0.000001096 0.000004642 -0.000000774 0.000000543 0.000005332 0.000004347 0.000003868 0.000001234 0.000006347 -0.000005040 -0.000000365 0.000001820 -0.000002593 0.000006532 -0.000002388 0.000001842 -0.000000296 -0.000001961 0.000001359 -0.000002311 -0.000001084 0.000001597 -0.000001139 0.000004725 0.000002686 0.000000506 0.000004782 0.000004616 -0.000003063 0.000002840 0.000003214 -0.000003259 0.000000604 -0.000010382 0.000004803 0.000000217 -0.000000589 -0.000001848 -0.000005673 0.000004044 -0.000000072 0.000001996 0.000007089 0.000006342 0.000001872 0.000001441 -0.000003110 0.000000362 0.000012604 0.000004485 -0.000001376 -0.000000684 -0.000007803 -0.000009229 0.000001449 0.000003558 -0.000001423 0.000002582 0.000002030 0.000001444 -0.000003088 -0.000000081 -0.000000130 -0.000000926 0.000003768 -0.000006197 -0.000002752 0.000000106 -0.000002390 296.2374999999998 AuxInfo=1/0/N:15,24,13,22,23,20,21,11,12,18,19,16,17,9,10,5,14,6,8,7,4,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:48O1NNCCC3C3C3CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s2s4;s2s6;s3;s3;s9;s10;s11s12;s4;s4;s6;s8;s14;s14;s16;s17s20;s18;s19;s22s23;s5;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000216147 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:15,24,13,22,23,20,21,11,12,18,19,16,17,9,10,5,14,6,8,7,4,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:48O1NNCCC3C3C3CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s2s4;s2s6;s3;s3;s9;s10;s11s12;s4;s4;s6;s8;s14;s14;s16;s17s20;s18;s19;s22s23;s5;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-813.inp" -scrdir="/scratch/" chk=000216147-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 000216147 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 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 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 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 (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| 0.000535 0.000085 0.096368 0.024902 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.567916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2030.6180745544 288 672 288 86 86 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 48 48 48 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 0 296.2374999999998 AuxInfo=1/0/N:15,24,13,22,23,20,21,11,12,18,19,16,17,9,10,5,14,6,8,7,4,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:48O1NNCCC3C3C3CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s2s4;s2s6;s3;s3;s9;s10;s11s12;s4;s4;s6;s8;s14;s14;s16;s17s20;s18;s19;s22s23;s5;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364715 0.000000 3.939920 2.441133 0.000000 2.528991 2.403089 4.680771 0.000000 2.939686 1.464863 1.477185 3.820862 0.000000 3.639940 2.320612 4.412540 1.535880 3.733443 0.000000 1.260137 1.406731 3.534784 1.560739 2.528683 2.405347 0.000000 3.542759 1.422622 3.164868 2.411153 2.564829 1.419963 2.335219 0.000000 3.815752 3.022542 1.487484 4.767568 2.467714 4.800341 3.653394 3.848646 0.000000 5.113343 3.745059 1.485556 6.086953 2.458534 5.765580 4.859437 4.428090 2.466879 0.000000 5.296770 4.355023 2.490170 5.982578 3.820974 5.823761 5.063063 4.875102 1.540486 2.938575 0.000000 6.322832 4.900630 2.490233 7.109512 3.816901 6.666375 6.017472 5.360166 2.936425 1.543008 2.534350 0.000000 6.287244 5.256901 2.935291 7.201041 4.348059 6.961605 6.127831 5.826322 2.537995 2.542099 1.545482 1.546070 0.000000 3.170333 3.553597 5.961379 1.542897 4.869506 2.561110 2.583100 3.562273 6.153270 7.277394 7.453083 8.432712 8.610946 0.000000 3.084979 3.403486 5.227271 1.561850 4.705604 2.557484 2.496151 3.444147 4.874656 6.701430 5.881052 7.506493 7.284917 2.568983 0.000000 5.011064 3.640074 5.511488 2.676417 4.972834 1.403040 3.796113 2.439785 5.938429 6.804070 6.765244 7.560385 7.904933 3.289785 3.361181 0.000000 4.855814 2.545605 3.354946 3.759544 3.141659 2.475792 3.700532 1.406605 4.301481 4.330073 5.010613 5.039831 5.746280 4.819829 4.684404 2.864804 0.000000 3.155066 3.856217 6.205178 2.589107 4.899080 3.530320 2.918338 4.163954 6.542613 7.356155 7.973446 8.674265 8.969508 1.417809 3.759327 4.368237 5.382346 0.000000 4.484738 4.811505 7.196152 2.564316 6.195591 3.277590 3.899379 4.547093 7.324415 8.555624 8.519619 9.629809 9.763458 1.420061 3.051548 3.463841 5.666271 2.435573 0.000000 6.015000 4.203515 5.628032 3.922021 5.295645 2.433780 4.756843 2.795494 6.250746 6.748082 6.873986 7.345394 7.857976 4.606357 4.616458 1.419592 2.465069 5.530441 4.818826 0.000000 5.946698 3.779680 4.709889 4.334100 4.545482 2.819868 4.714365 2.413506 5.543465 5.646625 6.081162 6.182130 6.864975 5.225969 5.149464 2.460461 1.416772 5.952623 5.755101 1.415108 0.000000 4.448598 5.232511 7.567396 3.887186 6.215987 4.729053 4.327973 5.449933 7.941248 8.658905 9.382838 10.016855 10.356069 2.461777 4.923166 5.322840 6.574851 1.413179 2.814016 6.456721 7.001109 0.000000 5.473274 5.972234 8.399492 3.871144 7.282482 4.543857 5.042494 5.748511 8.596690 9.699075 9.850761 10.855006 11.050652 2.464828 4.405810 4.609799 6.809706 2.818846 1.411445 5.858832 6.834257 2.437893 0.000000 5.466869 6.154447 8.568629 4.397294 7.298174 5.151870 5.223007 6.136000 8.874786 9.751659 10.244155 11.036054 11.325299 2.855323 5.194243 5.431125 7.213115 2.452573 2.449445 6.606281 7.399006 1.412487 1.413623 0.000000 3.742561 2.106664 2.099391 4.406924 1.107473 4.093817 3.261098 2.831713 3.400632 2.558820 4.588640 3.990209 4.860852 5.267889 5.505416 5.194255 3.067718 5.136605 6.578752 5.325638 4.433015 6.342526 7.559112 7.463384 0.000000 2.443193 2.065682 2.175569 4.057243 1.115325 4.357278 2.545275 3.413084 2.716141 2.906150 4.192054 4.322095 4.670132 4.940483 4.873784 5.695967 4.192053 4.763343 6.332807 6.200009 5.571584 6.032273 7.336007 7.215141 1.806348 0.000000 3.684987 3.522199 2.156511 5.193631 2.788400 5.493342 3.892983 4.608397 1.120865 2.764574 2.186564 3.366334 2.829880 6.449323 5.283744 6.737363 5.209543 6.668849 7.686102 7.174113 6.510008 8.024500 8.887953 9.044572 3.727474 2.575617 0.000000 3.250243 2.621921 2.113885 3.898946 2.644247 4.051799 2.979987 3.362462 1.104589 3.408245 2.185797 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7.198017 2.173949 3.909897 7.292460 7.712759 1.095938 3.433702 2.178091 6.576039 6.254091 8.401350 7.883005 8.806618 8.953702 10.360565 10.081101 10.550098 11.101888 11.812056 10.852557 6.178679 5.706656 6.790044 6.197790 7.825176 2.488159 5.005490 7.976878 8.653270 0.000000 6.478441 6.927434 9.339096 4.737298 8.280040 5.297633 6.019796 6.586948 9.495961 10.668603 10.686291 11.771622 11.936004 3.452553 5.066342 5.131345 7.574502 3.914808 2.173708 6.325890 7.438126 3.434256 1.096007 2.180218 8.564694 8.376157 9.828535 8.590626 10.691238 11.030290 10.971129 10.503497 11.652646 12.738790 12.786428 12.298102 4.541634 5.193583 6.109155 4.336490 8.580951 5.008544 2.480592 6.560992 8.376127 4.344351 0.000000 6.467072 7.203796 9.606559 5.492922 8.302419 6.208205 6.286081 7.180537 9.938935 10.751271 11.323604 12.065279 12.383617 3.951039 6.255409 6.402965 8.210554 3.446669 3.443718 7.522286 8.343194 2.182351 2.182811 1.095716 8.411639 8.184943 10.077619 9.204731 10.656965 10.928916 11.698993 11.324298 12.098175 12.910885 13.353447 12.594137 6.134643 6.182724 7.326194 5.934645 9.057085 4.341167 4.336127 7.929492 9.273338 2.515099 2.517005 0.000000 C21H24N2O 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 0 296.2374999999998 AuxInfo=1/0/N:15,24,13,22,23,20,21,11,12,18,19,16,17,9,10,5,14,6,8,7,4,3,2,1/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,24.1/rA:48O1NNCCC3C3C3CCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s2s4;s2s6;s3;s3;s9;s10;s11s12;s4;s4;s6;s8;s14;s14;s16;s17s20;s18;s19;s22s23;s5;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4750763 0.1384560 0.1231075 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= 18528 NPrTT= 94104 LenC2= 16068 LenP2D= 50288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.75D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 277 277 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.602638225651 -997.550694554092 0.051943671559 -997.861730399683 -0.311035845592 -997.870518617202 -0.008788217518 -997.993385410124 -0.122866792923 -998.032957436688 -0.039572026564 -998.033888516363 -0.000931079675 -998.034064861894 -0.000176345531 -998.034075007574 -0.000010145680 -998.034250961955 -0.000175954381 -998.034250821777 0.000000140179 -998.034251494849 -0.000000673072 -998.034251728830 -0.000000233981 -998.034251779177 -0.000000050347 -998.034251783598 -0.000000004421 -998.034251783883 -0.000000000285 -998.034251783893 -0.000000000010 -998.034251783925 -0.000000000032 -998.034251784 18 9.928686509230e+02 -6.381200598701e+03 2.359679621439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049274. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.55D+02 1.05D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.27D+02 1.92D+00. 144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 3.73D-01 4.81D-02. 144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.82D-04 8.46D-04. 87 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 3.64D-08 2.23D-05. 7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 4.53D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.60D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 673 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.575 5.382 231.914 -12.453 9.619 180.698 459.550 -1.004 472.054 -47.821 30.935 331.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6304.800S 2017-11-22T23:58:57.000+01:00 -18.74368 -14.04613 -13.99484 -10.00192 -9.96282 -9.94739 -9.93805 -9.92361 -9.91865 -9.91562 -9.91427 -9.90822 -9.90776 -9.90680 -9.90439 -9.90348 -9.90340 -9.90294 -9.90249 -9.89970 -9.89455 -9.89396 -9.89236 -9.89033 -0.95928 -0.89145 -0.84389 -0.78424 -0.77052 -0.74090 -0.71967 -0.68205 -0.67786 -0.67650 -0.67173 -0.65450 -0.64159 -0.59543 -0.56738 -0.56359 -0.55514 -0.54377 -0.54206 -0.51692 -0.50417 -0.49261 -0.47317 -0.45613 -0.45072 -0.44473 -0.41958 -0.41429 -0.40703 -0.40345 -0.39984 -0.39774 -0.39159 -0.38724 -0.38365 -0.37489 -0.36841 -0.36704 -0.36231 -0.35731 -0.34795 -0.33838 -0.33679 -0.33185 -0.32949 -0.32538 -0.31890 -0.31535 -0.30506 -0.30377 -0.29600 -0.28810 -0.28373 -0.27776 -0.27405 -0.26429 -0.22733 -0.22342 -0.21596 -0.21154 -0.19124 -0.17200 -0.05155 -0.04170 -0.03424 -0.03030 -0.01155 0.07349 0.07621 0.08394 0.08797 0.09232 0.09497 0.10001 0.10326 0.11077 0.11445 0.11826 0.12078 0.12442 0.12582 0.13305 0.13542 0.13884 0.14369 0.14570 0.14987 0.15509 0.16052 0.16370 0.16735 0.17017 0.17461 0.17930 0.18496 0.18933 0.19078 0.19728 0.19963 0.20198 0.20459 0.21015 0.21129 0.21658 0.22452 0.22862 0.23639 0.23814 0.24207 0.24835 0.25467 0.25683 0.26781 0.27187 0.27997 0.28231 0.28820 0.29214 0.29841 0.30037 0.30312 0.30762 0.31469 0.32505 0.33032 0.33094 0.33791 0.34319 0.34847 0.35289 0.35457 0.36076 0.36680 0.37003 0.37468 0.37697 0.38242 0.38818 0.39409 0.39761 0.40263 0.40331 0.40832 0.41407 0.41808 0.42521 0.42546 0.43049 0.43346 0.43815 0.44538 0.45592 0.46556 0.46996 0.47989 0.48239 0.48551 0.48727 0.49174 0.50376 0.51441 0.51889 0.52917 0.54200 0.54515 0.54737 0.55756 0.57787 0.59652 0.60678 0.61930 0.62258 0.62657 0.63578 0.64184 0.66205 0.67241 0.68042 0.68721 0.71567 0.71981 0.73617 0.75353 0.75750 0.79216 0.80458 0.81425 0.83122 0.84029 0.85819 0.87503 0.89250 0.90353 0.90891 0.91776 0.92036 0.94082 0.94657 0.95981 0.96421 0.97132 0.98549 0.99890 1.00180 1.01361 1.02093 1.02620 1.03524 1.04958 1.08429 1.09735 1.10059 1.10746 1.11490 1.12082 1.13668 1.15237 1.15501 1.16803 1.17241 1.18025 1.19008 1.20103 1.21351 1.23033 1.24223 1.26171 1.27842 1.30713 1.32597 1.36873 1.37482 1.39135 1.42582 1.45354 1.47817 1.51501 1.56686 1.61347 1.78437 22.28805 22.39466 22.47696 22.51222 22.54377 22.55798 22.56437 22.58436 22.58928 22.59148 22.61180 22.62676 22.66271 22.66825 22.67665 22.68422 22.69200 22.71843 22.76126 22.77950 22.80990 31.54587 31.55324 41.59719 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 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 -0.223167 -0.199452 -0.076036 -0.067859 -0.391793 0.289698 0.010519 0.218176 -0.343556 -0.363866 -0.399508 -0.390324 -0.399484 0.488507 -0.719549 -0.369183 -0.319507 -0.383968 -0.387266 -0.264105 -0.226212 -0.240619 -0.260173 -0.243607 0.226344 0.243782 0.184161 0.223992 0.208026 0.180056 0.196589 0.207097 0.204397 0.194185 0.216417 0.191630 0.217956 0.256597 0.224561 0.234113 0.265297 0.247279 0.213748 0.225326 0.224269 0.224604 0.223851 0.228055 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.223167 -0.199452 -0.076036 -0.067859 0.078333 0.289698 0.010519 0.218176 0.064597 0.024216 0.004178 0.008259 0.008563 0.488507 -0.020435 -0.135070 -0.054211 -0.136688 -0.173518 -0.038779 -0.001943 -0.016014 -0.036322 -0.015551 0.00000 6.21891369e-01 7.76163776e-01 -1.85310809e-01 2.91575409e+02 5.38225721e+00 2.31914473e+02 -1.24530866e+01 9.61949520e+00 1.80698238e+02 -10.0158 -3.5015 -0.0006 -0.0004 0.0005 7.3396 21.4828 28.1002 35.1550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2250 28.0300 35.0966 40.4086 57.1095 68.9607 119.7847 134.1342 152.7460 165.8135 206.3109 215.0061 234.3810 249.3331 263.4930 268.1583 280.5777 295.3050 321.4391 337.6114 368.6300 381.6495 402.1365 411.0293 444.3357 451.5774 469.3998 477.6022 513.0473 551.7490 574.0680 593.7237 616.4043 641.1135 661.9527 692.4804 702.1400 714.9678 744.4655 752.8084 761.5063 767.3775 794.7340 804.9918 848.0059 848.6035 851.6343 855.8568 859.2714 883.8898 914.8999 920.2460 931.4211 956.6337 972.6462 974.4238 988.0029 990.6842 994.0366 1012.7183 1019.4611 1023.4631 1034.5887 1046.4872 1055.9786 1073.5613 1083.5586 1091.1208 1102.3062 1109.4482 1123.5080 1133.4261 1151.6019 1154.0466 1169.4139 1173.6676 1180.0869 1195.6913 1200.7639 1235.6901 1252.5870 1260.0153 1266.8819 1284.3973 1292.5817 1318.9168 1325.2080 1329.7881 1334.3348 1342.0171 1348.1872 1354.3597 1371.7277 1374.6221 1384.7057 1398.6977 1409.9930 1434.3094 1451.5649 1453.4952 1461.4699 1462.5404 1464.7391 1466.6360 1470.4261 1471.6641 1480.2480 1483.8070 1486.1629 1589.3878 1600.3669 1611.0794 1619.2501 1645.9775 2835.6738 2854.4567 2911.1565 2969.4645 2984.8066 2988.8090 2991.0794 3007.8254 3012.6822 3035.9771 3042.9411 3047.8480 3057.0585 3088.5728 3103.9591 3120.0299 3128.4327 3129.9313 3140.3603 3142.6212 3155.3890 3159.9801 3167.3117 3175.7184 4.2118 4.5698 3.6240 3.4460 4.5721 4.6295 3.4321 3.8020 5.7293 3.9727 2.3486 2.0391 2.0075 1.7873 3.0478 2.7568 4.0323 5.0658 2.2768 4.0478 3.5932 1.7954 2.8173 4.2487 3.0802 3.0227 3.6866 6.7385 3.5677 1.9242 3.5886 5.0008 6.3442 5.9040 4.9621 6.0437 1.7166 6.1902 2.3424 1.9819 2.5668 2.2423 3.4031 1.4945 1.3720 2.3962 2.3539 1.5326 1.4093 2.5418 1.8230 1.8239 1.4215 1.3093 1.3654 1.3423 2.5938 3.8291 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