Gaussian 09 GINC-KIMIK2019 CBGUSER 000287760 EM64L-G09RevD.01 9-Apr-2018 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 246.19869999999986 0 1 AuxInfo=1/0/N:20,19,12,9,10,8,13,4,6,7,16,15,18,17,14,11,3,5,2,1/E:(4,5)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:47ONCCCCCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s4;s6;s7;s5;s9s10;s8;s11s13;s11;s14;s15;s16s17;s17;s18;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8766.inp" -scrdir="/scratch/" chk=000287760.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 000287760 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 16 14 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 5 41 3 6 7 4 5 21 8 22 23 11 24 9 25 26 10 27 28 13 29 30 12 31 32 12 33 34 14 15 35 36 14 37 38 16 17 39 18 40 18 19 20 42 43 44 45 46 47 1.4487 0.9735 1.5062 1.5048 1.5028 1.5428 1.5647 1.1264 1.5323 1.1118 1.1067 1.5101 1.1186 1.5381 1.1111 1.1115 1.5385 1.1118 1.111 1.5356 1.1058 1.1107 1.5328 1.1043 1.1098 1.5328 1.1093 1.1044 1.4051 1.4037 1.1054 1.1059 1.5029 1.1145 1.1062 1.4035 1.3992 1.089 1.399 1.0884 1.4118 1.4963 1.496 1.099 1.0968 1.0989 1.0972 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 3 3 6 2 2 2 4 4 5 3 3 3 8 8 22 1 1 1 3 3 11 2 2 2 9 9 25 2 2 2 10 10 27 4 4 4 13 13 29 6 6 6 12 12 31 7 7 7 12 12 33 5 5 14 9 9 9 10 10 35 8 8 8 14 14 37 11 11 13 11 11 17 14 14 18 15 15 18 16 16 17 17 17 17 42 42 43 18 18 18 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 41 6 7 7 4 5 21 5 21 21 8 22 23 22 23 23 3 11 24 11 24 24 9 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 14 15 15 10 35 36 35 36 36 14 37 38 37 38 38 13 16 16 17 39 39 18 40 40 18 19 19 17 20 20 42 43 44 43 44 44 45 46 47 46 47 47 110.3126 110.6941 111.9891 109.4648 113.0312 109.1604 110.6123 111.1356 106.348 106.3211 114.8604 107.6329 109.6628 108.9699 109.505 105.8052 108.8186 105.705 106.5165 116.779 108.482 110.0506 109.8599 112.63 108.4666 109.926 108.5909 107.247 109.8788 108.4716 112.5899 108.6489 109.9737 107.1581 112.0457 109.3244 109.894 109.489 109.5417 106.3837 111.0911 109.7296 109.0147 110.7002 109.5829 106.6057 111.2308 109.099 109.6358 109.5059 110.6592 106.5883 123.1286 117.5721 119.2965 109.4539 110.262 110.3216 110.2569 110.3067 106.2018 111.1804 110.2378 109.8358 108.5481 111.1023 105.7913 121.3431 119.3029 119.3535 121.4732 119.5892 118.9376 121.4351 119.1925 119.3721 119.1968 119.8373 120.9659 119.2943 119.819 120.8867 111.132 112.5987 111.1142 107.1118 107.4685 107.1535 112.5758 111.1545 111.1328 107.1366 107.1303 107.4474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 1 1 3 3 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 15 15 5 5 14 14 8 8 37 37 38 38 11 11 13 13 11 11 39 39 14 14 40 40 15 15 19 19 15 15 15 18 18 18 16 16 16 17 17 17 1 1 1 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 11 24 4 5 21 4 5 21 9 25 26 9 25 26 10 27 28 10 27 28 8 22 23 8 22 23 8 22 23 1 11 24 1 11 24 1 11 24 13 29 30 13 29 30 13 29 30 14 15 14 15 14 15 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 14 37 38 14 37 38 14 37 38 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 13 16 13 16 17 39 17 39 11 16 11 16 11 16 18 40 18 40 18 19 18 19 17 20 17 20 16 20 16 20 42 43 44 42 43 44 45 46 47 45 46 47 66.4121 -167.4112 -50.3558 -172.3271 63.4443 -53.2056 -49.8682 -174.0969 69.2533 -174.8565 62.2446 -56.3021 61.2242 -61.6747 179.7786 175.8026 57.1642 -61.2512 -61.0414 -179.6799 61.9047 -58.0546 -179.6023 65.7482 65.0867 -56.4609 -171.1104 -179.612 58.8404 -55.8091 170.6507 51.1578 -73.8444 45.3147 -74.1782 160.8196 -70.0033 170.5038 45.5016 -73.6868 164.7498 48.3406 47.1301 -74.4332 169.1575 162.4266 40.8632 -75.546 -59.3906 119.9975 61.7569 -118.855 -174.0355 5.3525 -58.6842 178.5772 62.1718 65.7945 -56.9441 -173.3495 -177.1619 60.0995 -56.306 58.4295 -62.4746 -178.8544 176.9588 56.0546 -60.3252 -66.0443 173.0516 56.6718 85.7094 -34.7181 -150.9067 -152.8218 86.7506 -29.4379 -36.5191 -156.9466 86.8648 54.9035 176.357 -66.6501 177.0801 -61.4664 55.5266 -65.6173 55.8362 172.8292 -54.7946 -176.2512 66.768 65.8703 -55.5863 -172.5671 -176.9194 61.624 -55.3569 -0.0568 179.6832 -179.4348 0.3052 -179.8636 0.0696 -0.4512 179.482 -63.5499 116.7102 57.8706 -121.8693 173.7935 -5.9463 -0.0074 179.8011 179.7378 -0.4537 0.2893 -179.8442 -179.6443 0.2222 -0.1542 179.9019 -179.9624 0.0937 0.0149 179.9582 -179.85 0.0932 -120.2225 -0.0527 120.158 59.6416 179.8114 -59.9779 -0.0753 120.1264 -120.2536 179.9818 -59.8165 59.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 14013 LenP2D= 44719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00469 0.00496 0.00552 0.00641 0.00690 0.00788 0.00815 0.00858 0.01109 0.01201 0.01354 0.01496 0.01567 0.01590 0.01699 0.02001 0.02060 0.02073 0.02081 0.02102 0.02770 0.02988 0.03032 0.03913 0.04186 0.04325 0.04377 0.04488 0.04587 0.04874 0.04933 0.04973 0.05338 0.05437 0.05499 0.05677 0.05797 0.05981 0.06182 0.06689 0.07150 0.07155 0.07166 0.07178 0.07238 0.07469 0.07725 0.08042 0.08060 0.08184 0.08390 0.08667 0.08913 0.08946 0.09096 0.09213 0.09362 0.09846 0.11934 0.12257 0.12515 0.13278 0.14020 0.15152 0.15729 0.15984 0.15992 0.16000 0.16000 0.16002 0.16005 0.16070 0.16121 0.16737 0.17652 0.18916 0.21395 0.21813 0.23187 0.23400 0.24117 0.24954 0.25021 0.25077 0.25765 0.26939 0.27502 0.27875 0.28276 0.28659 0.28708 0.28974 0.29664 0.30136 0.31010 0.31126 0.31569 0.31767 0.31901 0.32137 0.32205 0.32434 0.32489 0.32564 0.32589 0.32630 0.32682 0.32784 0.32910 0.32998 0.33016 0.33046 0.33110 0.33198 0.33217 0.33423 0.33792 0.33798 0.33804 0.33890 0.34016 0.34348 0.34917 0.35003 0.35474 0.37556 0.39821 0.40401 0.41342 0.43710 0.44739 0.45451 0.46751 0.51838 RFO step: Lambda=-1.35124589D-07. 1 2 0.00090812 0.00000072 0.00000073 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 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1.96727 1.96220 1.92311 1.96630 1.95461 1.90620 1.94871 1.84861 1.83067 2.01479 1.86720 1.90838 1.89280 1.92269 1.85002 1.91253 1.87809 1.86775 2.04155 1.87918 1.87752 1.95708 1.92916 1.90372 1.90657 1.88663 1.87855 1.95448 1.90336 1.93266 1.89580 1.90415 1.87116 1.97966 1.88653 1.92282 1.88486 1.91207 1.87445 1.94255 1.90104 1.89349 1.93580 1.91144 1.87791 1.94005 1.89667 1.90159 1.90970 1.93637 1.87799 2.16177 2.04934 2.07191 1.90241 1.93355 1.91300 1.93413 1.91171 1.86875 2.01679 1.88737 1.89624 1.90251 1.88969 1.86568 2.15133 2.05815 2.07327 2.15157 2.06914 2.06240 2.15424 2.06259 2.06635 2.06265 2.10455 2.11598 2.06766 2.10382 2.11168 1.94876 1.94034 1.94996 1.87978 1.86032 1.88072 1.94221 1.94764 1.94816 1.88066 1.88121 1.86005 1.02739 -3.01889 -1.00539 -3.11731 0.95179 -1.06821 -0.93089 3.13820 1.11820 -3.07751 1.07371 -0.98838 0.99817 -1.13379 3.08731 3.06921 0.97049 -1.08444 -1.00363 -3.10236 1.12590 -1.00477 -3.11272 1.17434 1.21246 -0.89549 -2.89162 -3.08763 1.08760 -0.90852 3.05202 0.90932 -1.20561 0.82847 -1.31423 2.85403 -1.16575 2.97473 0.85980 -1.23955 2.95418 0.91090 0.85444 -1.23501 3.00490 2.87196 0.78250 -1.26077 -1.17173 1.94955 0.98863 -2.17328 3.10443 -0.05748 -0.98796 -3.12760 1.11624 1.15681 -0.98282 -3.02217 -3.08705 1.05650 -0.98285 0.99884 -1.10373 3.13794 3.10197 0.99939 -1.04212 -1.14693 3.03369 0.99217 1.33651 -0.80055 -2.81951 -2.85626 1.28986 -0.72910 -0.81983 -2.95689 1.30733 0.94337 3.07599 -1.14877 3.06286 -1.08770 0.97072 -1.15024 0.98238 3.04081 -0.94867 -3.08094 1.14427 1.14619 -0.98608 -3.04406 -3.06754 1.08337 -0.97461 0.02900 3.13825 -3.09203 0.01722 -3.14143 -0.01317 -0.01907 3.10918 -1.01659 2.15761 1.11239 -1.99659 3.13593 0.02695 -0.00271 3.14073 3.10803 -0.03172 0.00530 3.14116 -3.12300 0.01286 -0.01097 3.13928 3.12878 -0.00416 0.00956 -3.14073 -3.12626 0.00664 -2.09419 0.00560 2.10740 1.04149 3.14128 -1.04010 -0.01306 2.08838 -2.11554 3.13740 -1.04435 1.03492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.004945 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.082441e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 5 41 3 6 7 4 5 21 8 22 23 11 24 9 25 26 10 27 28 13 29 30 12 31 32 12 33 34 14 15 35 36 14 37 38 16 17 39 18 40 18 19 20 42 43 44 45 46 47 1.4886 0.9931 1.4962 1.4899 1.4901 1.5495 1.5716 1.1312 1.5444 1.1068 1.1061 1.5214 1.1087 1.5425 1.1247 1.1014 1.5421 1.1019 1.1244 1.5521 1.1085 1.1063 1.5423 1.1074 1.1072 1.5423 1.1075 1.1074 1.4235 1.4154 1.1065 1.1101 1.5234 1.1086 1.1068 1.4164 1.4137 1.099 1.4155 1.098 1.4244 1.5185 1.5182 1.1075 1.1035 1.1076 1.1033 1.1076 1.1075 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 3 3 6 2 2 2 4 4 5 3 3 3 8 8 22 1 1 1 3 3 11 2 2 2 9 9 25 2 2 2 10 10 27 4 4 4 13 13 29 6 6 6 12 12 31 7 7 7 12 12 33 5 5 14 9 9 9 10 10 35 8 8 8 14 14 37 11 11 13 11 11 17 14 14 18 15 15 18 16 16 17 17 17 17 42 42 43 18 18 18 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 41 6 7 7 4 5 21 5 21 21 8 22 23 22 23 23 3 11 24 11 24 24 9 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 14 15 15 10 35 36 35 36 36 14 37 38 37 38 38 13 16 16 17 39 39 18 40 40 18 19 19 17 20 20 42 43 44 43 44 44 45 46 47 46 47 47 107.9541 112.7212 112.4328 110.1955 112.6683 111.9922 109.2217 111.6496 105.9131 104.8836 115.4324 106.9791 109.3471 108.4604 110.16 105.995 109.5866 107.5898 107.0163 116.9863 107.6617 107.5742 112.1363 110.5385 109.076 109.2344 108.0903 107.6314 111.9891 109.0572 110.7349 108.6215 109.0985 107.2005 113.4315 108.096 110.1685 107.9946 109.5523 107.388 111.2978 108.9237 108.4931 110.9146 109.5183 107.5892 111.1528 108.6775 108.9532 109.4182 110.95 107.5941 123.8648 117.4125 118.7128 108.9965 110.7806 109.613 110.8226 109.5362 107.0656 115.5672 108.1445 108.6485 108.9916 108.2803 106.8769 123.2658 117.9252 118.7834 123.274 118.5514 118.1704 123.4255 118.179 118.3954 118.182 120.5785 121.2387 118.4696 120.5375 120.9911 111.6568 111.1784 111.7287 107.6964 106.5906 107.7514 111.2854 111.5987 111.6189 107.7489 107.7777 106.5753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 1 1 3 3 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 15 15 5 5 14 14 8 8 37 37 38 38 11 11 13 13 11 11 39 39 14 14 40 40 15 15 19 19 15 15 15 18 18 18 16 16 16 17 17 1 1 1 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 3 11 24 4 5 21 4 5 21 9 25 26 9 25 26 10 27 28 10 27 28 8 22 23 8 22 23 8 22 23 1 11 24 1 11 24 1 11 24 13 29 30 13 29 30 13 29 30 14 15 14 15 14 15 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 14 37 38 14 37 38 14 37 38 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 13 16 13 16 17 39 17 39 11 16 11 16 11 16 18 40 18 40 18 19 18 19 17 20 17 20 16 20 16 20 42 43 44 42 43 44 45 46 47 45 46 59.0637 -172.7606 -57.4025 -178.6133 54.5261 -61.2071 -53.3184 179.8211 64.0879 -176.3311 61.515 -56.6365 57.1679 -64.986 176.8625 175.8556 55.6022 -62.1278 -57.4818 -177.7352 64.5348 -57.5618 -178.3456 67.2884 69.4811 -51.3027 -165.6687 -176.9076 62.3086 -52.0574 174.8861 52.1243 -69.0561 47.4776 -75.2842 163.5354 -66.7726 170.4656 49.2852 -71.0345 169.2408 52.1789 48.942 -70.7827 172.1553 164.5379 44.8132 -72.2488 -67.1798 111.6553 56.6054 -124.5595 177.8317 -3.3332 -56.6016 -179.1959 63.9631 66.2921 -56.3022 -173.1432 -176.8706 60.5351 -56.306 57.2244 -63.2462 179.7882 177.7314 57.2608 -59.7047 -65.7236 173.8058 56.8402 76.5648 -45.875 -161.5352 -163.6527 73.9074 -41.7527 -46.9864 -169.4262 74.9136 54.0667 176.258 -65.8089 175.5071 -62.3016 55.6315 -65.8927 56.2986 174.2317 -54.3694 -176.5353 65.5537 65.6627 -56.5033 -174.4142 -175.7724 62.0617 -55.8493 1.6786 179.8109 -177.1423 0.99 -179.9855 -0.7419 -1.0884 178.1552 -58.2293 123.6537 63.759 -114.3581 179.674 1.5569 -0.1627 179.9392 178.0554 -1.8427 0.2961 179.9659 -178.9502 0.7196 -0.624 179.8601 179.2739 -0.242 0.5509 -179.9355 -179.1166 0.397 -119.961 0.3433 120.7667 59.6986 180.0029 -59.5737 -0.6596 119.7455 -121.1153 179.8368 -59.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 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1.108724 2.681516 4.204314 4.277201 4.111859 5.259773 2.135977 5.213591 4.183438 3.468428 2.516580 4.565683 3.929743 4.785311 4.865484 6.273331 2.374494 3.633256 4.300962 0.000000 4.553900 2.158856 2.773224 4.201756 3.341011 1.124727 2.752139 5.127475 2.188025 3.359749 4.202106 2.842935 5.773337 5.267171 4.459517 6.276021 5.640801 6.466043 6.355250 7.832930 2.561353 4.837276 4.383378 2.856741 0.000000 3.960825 2.122637 2.702235 4.157304 2.535574 1.101418 3.396513 4.672447 2.155827 3.904389 2.826476 3.484533 4.884630 3.989464 2.761398 4.788846 3.865105 4.773162 4.574108 6.113932 3.078851 4.768396 4.729906 2.050221 1.796824 0.000000 5.054722 2.122892 2.688889 2.517224 4.159061 3.397026 1.101859 2.908103 3.911111 2.162695 4.684160 3.487941 4.327262 4.744452 5.701541 5.788561 6.616396 6.650623 7.848477 7.906757 3.096798 3.561146 2.027749 4.720275 3.756006 4.224447 0.000000 5.185022 2.161296 2.775963 3.322923 4.227943 2.751169 1.124447 4.262622 3.352170 2.185658 5.121290 2.832872 5.500628 5.640212 5.925748 6.772219 7.031090 7.409888 8.075808 8.756572 2.589876 4.167368 2.851410 4.390381 2.580591 3.759644 1.791996 0.000000 4.402665 4.025174 3.534013 2.162725 4.245904 5.479282 4.155013 1.108534 6.324482 5.180042 4.290298 6.437168 2.168190 3.506247 5.636075 4.458225 6.294585 5.785265 7.793030 6.914211 4.304594 2.549102 2.405912 5.302726 6.052375 5.743153 3.305550 4.818218 0.000000 4.310254 2.718912 2.822928 2.187939 3.565328 4.096258 3.027512 1.106306 4.723559 3.799727 3.370428 4.938028 2.186863 2.770620 4.525912 3.640080 5.132225 4.751280 6.549298 5.912766 3.826487 3.085753 2.611742 4.486806 4.873363 4.378501 2.457542 3.967380 1.784866 0.000000 6.387515 3.458322 4.651607 5.972395 4.955570 2.171114 3.916820 6.398595 1.107423 3.486631 5.126882 2.196454 6.900289 6.058655 4.852726 6.603000 5.544183 6.402865 5.840510 7.456537 4.852505 6.792391 6.212290 4.467921 2.480636 2.479644 4.955889 4.163753 7.362388 5.775230 0.000000 5.977316 2.786163 4.147034 5.192217 4.492013 2.165359 3.332382 5.220566 1.107224 2.793064 4.274462 2.178450 5.680174 4.865079 4.159132 5.251932 4.637816 5.171294 5.197186 6.159354 4.736168 6.124125 5.518865 4.380482 3.093761 2.444884 4.139810 4.039306 6.155437 4.430880 1.787009 0.000000 6.465793 2.780333 4.139269 4.488782 5.183519 3.326015 2.167597 4.346347 2.789733 1.107514 5.178880 2.177418 5.382631 5.256310 5.709834 5.827651 6.262323 6.311893 7.213604 7.298621 4.745312 5.590781 4.374981 5.510063 4.040362 4.122082 2.462177 3.094375 4.913928 3.377437 3.816741 2.614575 0.000000 7.142345 3.456946 4.647161 4.939963 5.980756 3.919707 2.171102 5.203646 3.487030 1.107405 6.370250 2.196932 6.496137 6.584638 7.005782 7.366531 7.762757 7.927239 8.706872 9.008477 4.875022 5.985110 4.452005 6.215686 4.176596 4.952691 2.482465 2.481931 5.602530 4.438798 4.353200 3.818871 1.787285 0.000000 7.712682 3.978021 5.435162 6.292725 6.302586 3.511219 3.509730 6.515992 2.194070 2.194646 6.454962 1.106517 7.421462 6.964180 6.562139 7.487898 7.135557 7.584337 7.669201 8.520456 5.704489 7.316050 6.173138 6.182676 3.857763 4.325849 4.332545 3.848246 7.221080 5.655994 2.564224 2.504659 2.505217 2.563869 0.000000 6.913377 3.404256 4.627280 5.607020 5.628967 2.837895 2.831688 6.242481 2.181793 2.180844 6.192288 1.110070 7.246885 6.908584 6.451047 7.723023 7.335668 7.938018 7.970061 9.098296 4.565183 6.515373 5.381832 5.397996 2.677677 3.832655 3.827290 2.662302 6.958460 5.618389 2.505862 3.094249 3.093043 2.506599 1.782574 0.000000 2.732767 4.456910 3.473371 2.710471 3.128329 5.550733 5.323852 2.170216 6.691257 6.493713 2.917936 7.343675 1.108607 2.156169 4.213386 3.209198 4.867186 4.455227 6.352914 5.685452 4.261699 2.389736 3.668654 4.199376 6.121578 5.326903 4.907465 5.911906 2.573416 3.081877 7.528002 6.483236 6.267260 7.222760 8.216397 7.847902 0.000000 4.277139 4.790272 4.313469 3.503998 4.185282 5.957674 5.503260 2.175511 6.761135 6.346103 3.471699 7.319726 1.106825 2.145620 4.585904 2.559904 4.823863 3.975293 6.314811 4.919191 5.312299 3.655705 4.298512 5.240239 6.753312 5.804369 4.971272 6.338408 2.370118 2.607499 7.681783 6.304076 5.834221 7.041017 8.018838 8.024050 1.779475 0.000000 3.602506 4.002258 3.910028 5.089769 2.669056 3.500124 5.474925 5.297785 4.354961 6.094123 2.167482 5.799453 4.754678 3.433286 1.098975 3.865695 2.161718 3.425574 2.726119 4.719265 4.435166 5.337310 6.007214 2.196429 4.064086 2.425707 6.043273 5.938435 6.386843 5.263291 4.474998 4.200833 6.044854 7.178895 6.513641 6.240982 4.991968 5.570321 0.000000 5.155750 5.437477 5.317813 5.092083 4.755015 6.197113 6.419565 3.886070 6.721787 6.925255 3.423669 7.574604 2.693903 2.163533 3.864890 1.098024 3.430324 2.165115 4.726046 2.730582 6.405795 5.379940 5.999177 5.554501 7.170469 5.769111 6.181148 7.377920 4.407347 3.828705 7.474258 5.997482 6.230865 7.788435 8.097528 8.433753 3.402124 2.248187 4.963651 0.000000 0.993051 4.064535 2.652608 3.083909 2.028146 4.518947 5.059032 4.145627 6.046863 6.470124 3.285778 6.816055 4.039490 4.057604 4.207059 5.367481 5.507216 6.004068 6.634348 7.488823 2.467067 2.481779 3.822569 2.329834 4.461282 4.234699 5.174194 5.044123 4.849619 4.861736 6.554700 6.365222 6.781917 7.224003 7.877915 6.871087 3.487330 5.092469 4.180939 6.119514 0.000000 6.345114 6.945837 7.005410 7.822794 5.741068 6.577280 8.349813 7.439984 6.909774 8.651117 4.528942 8.368541 6.395958 4.914310 3.285667 4.218730 2.184927 2.895740 1.107535 2.968422 7.750648 8.040395 8.835610 5.599202 7.347521 5.572673 8.766994 9.053264 8.400180 7.299742 6.933875 6.293397 8.233321 9.748621 8.771435 9.057251 6.730404 6.703517 3.495296 4.980112 7.141479 0.000000 5.806113 5.945187 6.139311 7.236493 4.963887 5.272542 7.341516 7.142054 5.570482 7.601806 4.058177 7.093715 6.394002 4.887265 2.643051 4.616152 2.175862 3.478847 1.103490 4.084924 6.739157 7.541870 8.164259 4.542757 5.929638 4.229888 7.940636 7.920777 8.202447 6.935518 5.424782 5.124213 7.354643 8.706620 7.519777 7.667602 6.753838 6.942947 2.353993 5.588606 6.452594 1.785309 0.000000 6.710588 6.279609 6.713518 7.616527 5.748020 5.797669 7.550332 7.184467 5.767220 7.564369 4.533742 7.171388 6.422630 4.924736 3.291094 4.227478 2.185847 2.896056 1.107565 2.962254 7.510311 8.069964 8.515105 5.588130 6.672578 4.920847 8.047116 8.320649 8.173528 6.789698 5.757348 5.015483 7.076508 8.640414 7.409840 7.947403 7.004109 6.730426 3.509631 4.991704 7.482036 1.775905 1.785959 0.000000 6.924633 7.027894 7.156263 7.239183 6.386350 7.412927 8.093918 6.124490 7.628335 8.301333 4.877149 8.653159 4.992722 4.061116 4.611840 2.644913 3.477471 2.176790 4.085337 1.103327 8.226008 7.576990 8.158271 6.910226 8.451530 6.808648 8.045909 9.089630 6.711347 5.871957 8.160649 6.722389 7.504468 9.227440 8.968827 9.598927 5.637845 4.602598 5.584082 2.360413 7.906557 4.033304 5.167768 4.027928 0.000000 6.873630 7.421599 7.461686 7.823777 6.391881 7.516506 8.680662 6.981620 7.807951 8.956247 4.907703 9.053476 5.754037 4.531210 4.215498 3.284749 2.890862 2.183936 2.961699 1.107567 8.422997 8.057326 8.832368 6.678988 8.466675 6.703921 8.811554 9.573025 7.725465 6.826415 8.135521 6.985652 8.294915 9.976365 9.409055 9.912986 6.209276 5.632612 4.974499 3.499261 7.825409 2.526949 4.028167 3.080810 1.785801 0.000000 7.203899 6.793711 7.179395 7.608865 6.389606 6.836544 7.906268 6.701232 6.810634 7.904146 4.904831 7.952869 5.777166 4.536335 4.213607 3.292772 2.888666 2.184123 2.962273 1.107482 8.192962 8.078054 8.502865 6.661179 7.879389 6.164872 8.087377 8.874410 7.471288 6.271071 7.152680 5.854754 7.141656 8.889181 8.148461 8.902585 6.498081 5.659565 4.978184 3.514460 8.128419 3.091675 4.026853 2.521432 1.786060 1.775688 0.000000 0.4470825 0.2504034 0.2063516 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= 246 246 247 247 248 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 13925 LenP2D= 44348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.60D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -830.497685081880 -830.615534827752 -0.117849745872 -830.921919806579 -0.306384978826 -830.928230841203 -0.006311034624 -830.936808829826 -0.008577988623 -830.937701207920 -0.000892378094 -830.937759765211 -0.000058557291 -830.937763547175 -0.000003781965 -830.937972572383 -0.000209025207 -830.937973053012 -0.000000480629 -830.937973235911 -0.000000182899 -830.937973773391 -0.000000537480 -830.937973781683 -0.000000008292 -830.937973781973 -0.000000000290 -830.937973782138 -0.000000000165 -830.937973782163 -0.000000000025 -830.937973782 16 8.271586992281e+02 -5.281902316254e+03 1.949179126089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40594129e-01 3.25618361e-01 -2.70157455e-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 8 7 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 1 1 1 0.016372242 -0.016249501 -0.002813302 -0.013397579 -0.006529746 -0.009697047 0.002113494 0.007292027 0.003703135 -0.007887326 -0.004272405 -0.001250594 -0.005772953 0.003177972 -0.006450619 0.014507071 0.001732487 0.007981499 0.011774417 -0.000585938 0.009511646 -0.004277238 -0.001388040 0.007326980 0.003591577 0.004078810 -0.002462309 -0.001471715 -0.001650877 0.004684572 -0.007544846 0.009118199 -0.006918438 -0.001536292 0.005572986 0.003167838 0.005344554 -0.011165848 -0.000856658 0.004332250 -0.009023969 0.004195495 -0.001115992 -0.003560483 0.002451254 -0.003185373 -0.001129690 -0.003321178 -0.000364596 0.003319226 -0.003303783 0.002845283 0.000681914 0.003674544 0.003806672 0.006600925 -0.001704517 0.006132802 0.003408248 0.003977801 -0.000972641 0.001194857 -0.000014620 -0.000769621 0.002990395 0.002077298 -0.000887147 0.000528791 -0.002241267 0.001414986 0.001505147 0.007692215 -0.005407167 -0.003440629 -0.002093503 -0.005209975 0.000013328 0.003220272 -0.001004893 0.004691003 -0.003651939 -0.003586973 -0.000563277 -0.005175113 -0.000955543 -0.002335940 -0.000485956 0.000611395 -0.002398324 -0.000985563 -0.000846754 0.001253136 -0.002476811 -0.001048079 -0.002151311 -0.000785913 0.000216724 -0.000885459 -0.001961295 -0.002469550 -0.000964709 0.000546360 -0.000084028 0.001138366 0.000701147 -0.001542505 -0.001611015 -0.002041630 -0.003056339 0.002375877 0.004669099 0.001293980 0.003760827 0.001336575 -0.001690773 0.002411842 -0.004919326 0.001891886 -0.003088877 0.004123495 -0.010088760 -0.005017346 -0.011122490 0.005976267 0.001432948 -0.000253681 -0.003093059 0.000154975 -0.003542487 0.001679719 0.004715424 0.003650396 -0.000335301 -0.003533794 0.002547276 0.004983067 0.002549097 -0.002303360 0.000714629 0.005848372 0.001594503 0.016372242 0.004844451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.947207913670 -830.947226102717 -0.000018189046 -830.947225655860 0.000000446857 -830.947226299425 -0.000000643565 -830.947226319833 -0.000000020408 -830.947226323789 -0.000000003957 -830.947226324010 -0.000000000220 -830.947226324009 0.000000000001 -830.947226324 8 8.265416804472e+02 -5.240220515237e+03 1.928603059953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916105. IVT= 215240 IEndB= 215240 NGot= 939524096 MDV= 414898552 LenX= 414898552 LenY= 414833595 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= 32385 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 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 -18.753703 -13.981869 -9.946197 -9.924495 -9.908706 -9.908409 -9.899839 -9.898511 -9.895654 -9.894455 -9.887575 -9.885600 -9.885203 -9.884972 -9.884472 -9.884459 -9.883906 -9.881952 -9.879833 -9.879560 -0.919214 -0.833775 -0.771974 -0.729312 -0.709820 -0.694168 -0.681649 -0.671392 -0.659316 -0.621338 -0.617011 -0.574450 -0.570262 -0.547782 -0.543673 -0.528841 -0.496710 -0.481979 -0.473644 -0.444378 -0.442609 -0.426150 -0.412728 -0.398417 -0.395390 -0.390394 -0.384922 -0.378264 -0.376278 -0.365472 -0.363079 -0.357643 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15.955931 15.957484 15.955945 15.953288 15.956832 15.956673 15.957801 2.500227 1.686090 1.482479 1.406507 1.443812 1.472143 1.511471 1.440601 1.526592 1.414714 1.504746 1.490055 1.553986 1.489078 1.461733 1.330154 1.354008 1.211827 1.561284 1.203444 1.122956 1.307958 1.085697 1.143910 1.141994 1.159749 1.246677 1.070667 0.893693 1.125155 1.182349 1.258239 1.195829 0.990526 1.337745 1.269168 1.134571 1.257651 1.264773 1.298250 1.222240 1.211410 1.493137 1.446945 1.183124 1.218819 1.475316 1.444738 1.375264 1.434650 1.532251 2.185932 1.204039 1.268681 1.661348 1.517107 1.417020 1.458409 1.251261 1.356456 1.218740 1.280584 1.116835 1.133532 1.382323 1.105752 1.007857 1.022279 1.205256 1.249749 1.345135 1.132979 1.401554 1.146730 1.200270 1.063120 1.289328 1.121273 1.175881 1.204985 1.380633 1.304459 1.277251 1.383613 1.233500 1.331342 1.475504 1.201653 1.261343 1.315627 1.331725 1.403591 1.362337 1.234332 1.488560 1.329901 1.349871 1.430127 1.379004 1.370944 1.460508 1.402767 1.171600 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57.412519 57.412343 57.421596 57.412270 57.409010 57.405347 57.403172 57.403240 57.409600 57.394342 57.375579 57.381450 57.379533 57.399454 57.381497 57.396896 57.399990 57.390655 80.071738 105.846796 8.265416804472D+02 PT4911.100S Mon Apr 9 12:00:21 2018 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 O N 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 H H H -0.450476 -0.112001 -0.031830 -0.479883 -0.423103 -0.349288 -0.368078 -0.397656 -0.416281 -0.412387 0.555802 -0.402939 -0.615532 0.404240 -0.724817 -0.707717 0.340216 0.368564 -0.836497 -0.834163 0.185416 0.211643 0.217152 0.222138 0.182568 0.206075 0.221789 0.181108 0.196672 0.237939 0.188641 0.214560 0.208286 0.190465 0.212661 0.190741 0.245866 0.207556 0.229740 0.247175 0.335392 0.224277 0.231659 0.223137 0.234067 0.224034 0.223069 0.00000 -9.90841 -9.89984 -9.89851 -9.89565 -9.89446 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22.74675 22.75861 22.84837 31.58074 41.54358 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 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 -18.75370 -13.98187 -9.94620 -9.92449 -9.90871 -9.90841 -9.89984 -9.89851 -9.89565 -9.89446 -9.88758 -9.88560 -9.88520 -9.88497 -9.88447 -9.88446 -9.88391 -9.88195 -9.87983 -9.87956 -0.91921 -0.83377 -0.77197 -0.72931 -0.70982 -0.69417 -0.68165 -0.67139 -0.65932 -0.62134 -0.61701 -0.57445 -0.57026 -0.54778 -0.54367 -0.52884 -0.49671 -0.48198 -0.47364 -0.44438 -0.44261 -0.42615 -0.41273 -0.39842 -0.39539 -0.39039 -0.38492 -0.37826 -0.37628 -0.36547 -0.36308 -0.35764 -0.35191 -0.34600 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13240 0.85938 0.94635 0.93408 1.16027 1.08498 1.17780 0.41354 0.35179 0.38885 1.15943 0.83081 0.82739 0.80779 1.04599 0.89921 1.05343 0.20243 0.06833 0.20450 1.17442 0.81400 0.72666 0.61005 0.87534 0.82360 0.86866 0.07979 0.01649 0.04051 1.17428 0.81415 0.72115 0.65958 0.90779 0.88038 0.87495 0.17232 0.17674 0.08531 1.17445 0.81385 0.73055 0.71707 0.88489 0.76450 0.89261 0.12922 0.07537 0.21247 1.17432 0.81414 0.72902 0.64006 0.94355 0.82411 0.86432 0.18262 0.03557 0.15256 1.17433 0.81417 0.73026 0.63291 0.81553 0.91956 0.89559 0.10560 0.13087 0.14148 1.17429 0.81423 0.72345 0.63194 0.84813 0.92980 0.87730 0.04705 0.17131 0.16381 1.17428 0.81422 0.72296 0.63059 0.88476 0.87815 0.89810 0.13031 0.12776 0.15056 1.17429 0.81422 0.72301 0.62893 0.92049 0.85532 0.88482 0.18359 0.06499 0.16038 1.17433 0.81381 0.75299 0.39732 0.84780 0.88298 0.87096 0.01142 -0.06633 -0.18975 1.17430 0.81428 0.72405 0.61311 0.87757 0.88651 0.89142 0.12444 0.14734 0.14500 1.17425 0.81413 0.72010 0.69479 0.87407 0.88503 0.91998 0.11617 0.18563 0.20424 1.17440 0.81378 0.75570 0.42703 0.85769 0.85968 0.86135 -0.00932 -0.02553 -0.11793 1.17437 0.81389 0.75005 0.57180 0.86199 0.87810 0.88115 0.22632 0.26095 0.27182 1.17437 0.81390 0.74880 0.57823 0.86354 0.87535 0.88202 0.23550 0.24691 0.26945 1.17438 0.81389 0.75079 0.42600 0.85802 0.85559 0.87151 0.02071 -0.00282 -0.09393 1.17440 0.81391 0.75402 0.41638 0.84278 0.87094 0.86484 0.02870 -0.02311 -0.09521 1.17420 0.81429 0.72275 0.73189 0.91973 0.89041 0.91924 0.22972 0.18647 0.23571 1.17419 0.81429 0.72269 0.73256 0.89493 0.92371 0.91144 0.18951 0.23476 0.22388 0.51240 0.31466 0.51113 0.27801 0.51721 0.26913 0.52277 0.25746 0.50995 0.32389 0.52164 0.25231 0.52052 0.25743 0.51020 0.32120 0.51545 0.29390 0.51217 0.25745 0.51407 0.29747 0.51160 0.27657 0.51186 0.28189 0.51404 0.29624 0.51566 0.27151 0.51317 0.30004 0.50912 0.26111 0.51691 0.28142 0.51860 0.25823 0.51832 0.24872 0.49023 0.17813 0.50830 0.26713 0.51255 0.25904 0.50843 0.26913 0.51228 0.25704 0.50812 0.26798 0.50826 0.26908 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 O N 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 H H H -0.449436 -0.099301 -0.029522 -0.466641 -0.394978 -0.360256 -0.360295 -0.381319 -0.411680 -0.410031 0.504478 -0.398029 -0.588382 0.403150 -0.690424 -0.688079 0.325867 0.352363 -0.824401 -0.821973 0.172941 0.210853 0.213653 0.219776 0.166155 0.226054 0.222057 0.168605 0.190652 0.230386 0.188469 0.211831 0.206247 0.189718 0.212827 0.186790 0.229769 0.201665 0.223162 0.232961 0.331635 0.224570 0.228412 0.222447 0.230680 0.223907 0.222666 0.00000 -6.77032652e-01 4.04516961e-01 -1.20719948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7208 1.0282 -0.3068 2.0280 -115.9392 -119.3971 -117.3472 7.0675 6.2747 -2.3044 1.6220 -1.8360 0.2140 7.0675 6.2747 -2.3044 27.4050 -10.6780 -18.4163 0.1964 10.8829 10.8861 -2.4732 -10.5820 -2.2625 -13.6341 -4694.8784 -2287.1899 -1057.0099 12.1724 25.0015 -16.7305 20.0618 54.4603 29.0087 -1173.6313 -969.1504 -531.4972 -7.8658 29.1442 8.1438 0 -830.9472263 7.136E-9 2.55E-5 1.205899,-1.3649881,0.1590892,5.2545406,4.6651093,-1.713257 C01 [X(C18H27N1O1)] -0.6770327 0.404517 -0.1207199 @ 0.000041732 0.000010833 0.000012457 0.000020606 -0.000034864 0.000017010 0.000035348 0.000001706 -0.000003021 -0.000018771 0.000046593 -0.000036247 0.000008564 0.000002317 0.000037510 0.000022589 0.000001732 0.000023447 0.000014580 -0.000019408 -0.000014513 -0.000031757 0.000037439 0.000075959 0.000014148 0.000027355 -0.000014754 -0.000010843 0.000022659 0.000017008 -0.000032567 0.000062329 -0.000023076 -0.000022360 0.000025107 0.000007110 0.000076423 -0.000105553 -0.000050169 0.000048424 0.000038447 0.000045502 -0.000024517 -0.000030825 0.000039786 -0.000042345 0.000000608 -0.000043739 -0.000010734 -0.000017254 0.000020324 -0.000016318 -0.000001758 -0.000011428 0.000014526 0.000035733 -0.000027859 0.000023116 0.000014967 0.000050699 -0.000022439 -0.000013012 -0.000018410 0.000016874 -0.000006880 0.000012753 -0.000004251 0.000018303 0.000002859 0.000021696 -0.000006219 -0.000014082 -0.000010162 -0.000006604 -0.000028875 0.000005560 -0.000002842 -0.000017853 0.000002075 -0.000001508 0.000002801 -0.000013832 0.000004555 -0.000014507 -0.000006188 -0.000014252 -0.000014216 0.000014563 -0.000022803 -0.000014288 -0.000006145 -0.000013760 -0.000006835 -0.000005874 -0.000008274 -0.000006778 0.000001135 -0.000002542 -0.000015150 -0.000001892 0.000006535 -0.000018779 0.000006129 -0.000016104 -0.000008292 0.000015018 -0.000003843 -0.000010443 -0.000046012 0.000033908 0.000037471 -0.000006909 0.000024802 0.000025064 0.000016399 -0.000005874 0.000001456 0.000005476 0.000002979 0.000000203 -0.000066321 -0.000043757 -0.000016205 -0.000009722 -0.000002097 0.000015665 0.000007658 -0.000018946 0.000018830 0.000000934 -0.000017382 -0.000004428 -0.000019196 0.000014760 -0.000013940 -0.000011591 -0.000006452 0.000002914 0.000007175 -0.000010852 -0.000018942 246.19869999999986 AuxInfo=1/0/N:20,19,12,9,10,8,13,4,6,7,16,15,18,17,14,11,3,5,2,1/E:(4,5)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:47ONCCCCCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s4;s6;s7;s5;s9s10;s8;s11s13;s11;s14;s15;s16s17;s17;s18;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000287760 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,19,12,9,10,8,13,4,6,7,16,15,18,17,14,11,3,5,2,1/E:(4,5)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:47ONCCCCCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s4;s6;s7;s5;s9s10;s8;s11s13;s11;s14;s15;s16s17;s17;s18;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9536.inp" -scrdir="/scratch/" chk=000287760-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 000287760 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 16 14 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000185 0.000048 0.032328 0.008759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.396520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.1285757318 254 588 254 75 75 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 47 47 47 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 0 246.19869999999986 AuxInfo=1/0/N:20,19,12,9,10,8,13,4,6,7,16,15,18,17,14,11,3,5,2,1/E:(4,5)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:47ONCCCCCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s4;s6;s7;s5;s9s10;s8;s11s13;s11;s14;s15;s16s17;s17;s18;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.832623 0.000000 2.500896 1.496159 0.000000 2.879698 2.535058 1.549535 0.000000 1.488583 2.543553 1.571638 2.582251 0.000000 4.366429 1.489908 2.486025 3.870985 2.960474 0.000000 4.981439 1.490098 2.482011 2.945279 3.882677 2.443991 0.000000 3.613080 3.092912 2.615613 1.544353 3.232531 4.491757 3.526863 0.000000 5.827552 2.516183 3.859929 5.050427 4.370728 1.542519 2.918166 5.396402 0.000000 6.311484 2.513798 3.855268 4.358439 5.055615 2.918249 1.542084 4.595576 2.511171 0.000000 2.428821 3.068939 2.637150 3.309058 1.521356 3.464032 4.480107 3.235318 4.526944 5.360545 0.000000 6.699767 2.980556 4.394411 5.312349 5.325457 2.546795 2.544272 5.692675 1.542279 1.542327 5.637613 0.000000 3.236776 3.905117 3.268484 2.588538 3.107078 5.049442 4.745990 1.552134 6.008234 5.742241 2.593456 6.628058 0.000000 3.122743 3.657218 3.271602 3.311334 2.598885 4.425593 4.836217 2.602096 5.305390 5.655407 1.423451 6.225135 1.523428 0.000000 3.433281 3.830014 3.723781 4.649802 2.510105 3.699283 5.298104 4.571838 4.512509 5.923668 1.415397 5.868242 3.867840 2.442419 0.000000 4.398984 4.718648 4.596736 4.653179 3.864672 5.320869 5.864834 3.700737 5.920112 6.419332 2.433313 6.910917 2.530842 1.416445 2.766885 0.000000 4.655732 4.882990 4.957341 5.708216 3.843621 4.764492 6.273172 5.301538 5.249368 6.677709 2.489437 6.612749 4.396953 2.875703 1.413652 2.440327 0.000000 5.056672 5.263849 5.318238 5.707035 4.382250 5.493887 6.522872 4.936224 5.920538 6.903910 2.863848 7.106954 3.861978 2.493801 2.435053 1.415543 1.424450 0.000000 5.865630 5.993164 6.195991 7.108850 5.048695 5.553893 7.371385 6.784137 5.814425 7.607216 3.870558 7.275362 5.915224 4.393908 2.547243 3.846864 1.518529 2.564867 0.000000 6.529293 6.634102 6.795872 7.107481 5.900442 6.821565 7.810896 6.177821 7.035411 8.015914 4.381762 8.191431 5.071463 3.873409 3.840408 2.548058 2.561456 1.518200 2.993709 0.000000 2.743713 2.152300 1.131169 2.154473 2.159367 2.754786 2.773452 3.538848 4.200072 4.212967 3.531537 4.606657 4.250995 4.314032 4.483816 5.659835 5.814236 6.317873 6.945207 7.815588 0.000000 2.392793 3.456502 2.151196 1.106777 2.708492 4.633954 3.961735 2.166205 5.948376 5.423731 3.567151 6.302472 2.734325 3.581622 4.933199 4.959055 6.031222 6.040660 7.436447 7.454537 2.449204 0.000000 3.825052 2.845262 2.181751 1.106068 3.522214 4.204744 2.672597 2.187652 5.258947 4.100496 4.344178 5.203561 3.524517 4.343281 5.634500 5.632356 6.698936 6.695054 8.070561 8.063923 2.414943 1.767199 0.000000 2.100269 2.843490 2.180978 3.501078 1.108725 2.681516 4.204315 4.277202 4.111858 5.259772 2.135978 5.213591 4.183438 3.468429 2.516580 4.565683 3.929743 4.785311 4.865483 6.273331 2.374494 3.633256 4.300962 0.000000 4.553899 2.158857 2.773224 4.201756 3.341011 1.124727 2.752139 5.127475 2.188025 3.359749 4.202107 2.842936 5.773336 5.267171 4.459516 6.276020 5.640801 6.466043 6.355249 7.832929 2.561352 4.837275 4.383379 2.856740 0.000000 3.960825 2.122637 2.702235 4.157305 2.535574 1.101419 3.396514 4.672447 2.155828 3.904389 2.826476 3.484534 4.884629 3.989464 2.761397 4.788846 3.865105 4.773163 4.574107 6.113931 3.078851 4.768396 4.729906 2.050220 1.796823 0.000000 5.054722 2.122892 2.688889 2.517224 4.159061 3.397026 1.101859 2.908104 3.911111 2.162695 4.684160 3.487941 4.327262 4.744452 5.701541 5.788561 6.616395 6.650622 7.848477 7.906757 3.096798 3.561146 2.027749 4.720275 3.756006 4.224447 0.000000 5.185022 2.161296 2.775963 3.322923 4.227943 2.751168 1.124447 4.262623 3.352169 2.185658 5.121290 2.832872 5.500628 5.640212 5.925748 6.772219 7.031090 7.409888 8.075807 8.756571 2.589875 4.167368 2.851410 4.390381 2.580591 3.759644 1.791996 0.000000 4.402664 4.025174 3.534013 2.162725 4.245903 5.479282 4.155013 1.108534 6.324482 5.180042 4.290298 6.437168 2.168189 3.506247 5.636075 4.458225 6.294585 5.785265 7.793029 6.914210 4.304595 2.549103 2.405911 5.302726 6.052374 5.743153 3.305550 4.818218 0.000000 4.310253 2.718912 2.822928 2.187939 3.565328 4.096259 3.027512 1.106305 4.723560 3.799728 3.370427 4.938029 2.186862 2.770620 4.525911 3.640079 5.132225 4.751280 6.549298 5.912765 3.826487 3.085753 2.611742 4.486807 4.873363 4.378502 2.457543 3.967380 1.784865 0.000000 6.387516 3.458322 4.651607 5.972395 4.955570 2.171114 3.916820 6.398596 1.107423 3.486632 5.126883 2.196454 6.900289 6.058656 4.852726 6.603000 5.544183 6.402866 5.840510 7.456536 4.852505 6.792392 6.212291 4.467921 2.480637 2.479644 4.955889 4.163753 7.362388 5.775231 0.000000 5.977316 2.786163 4.147034 5.192217 4.492013 2.165359 3.332383 5.220567 1.107225 2.793065 4.274463 2.178451 5.680174 4.865079 4.159132 5.251932 4.637815 5.171294 5.197185 6.159353 4.736168 6.124126 5.518865 4.380482 3.093761 2.444884 4.139810 4.039306 6.155437 4.430881 1.787009 0.000000 6.465793 2.780333 4.139269 4.488783 5.183519 3.326014 2.167598 4.346348 2.789733 1.107515 5.178881 2.177418 5.382631 5.256310 5.709834 5.827651 6.262323 6.311893 7.213604 7.298620 4.745312 5.590782 4.374981 5.510064 4.040362 4.122083 2.462177 3.094375 4.913928 3.377438 3.816742 2.614575 0.000000 7.142345 3.456945 4.647161 4.939963 5.980756 3.919706 2.171102 5.203647 3.487029 1.107405 6.370249 2.196931 6.496137 6.584638 7.005782 7.366530 7.762756 7.927239 8.706871 9.008476 4.875021 5.985110 4.452006 6.215686 4.176596 4.952691 2.482464 2.481931 5.602529 4.438798 4.353199 3.818871 1.787285 0.000000 7.712682 3.978020 5.435162 6.292725 6.302586 3.511218 3.509731 6.515992 2.194070 2.194646 6.454962 1.106517 7.421462 6.964179 6.562138 7.487897 7.135556 7.584337 7.669200 8.520455 5.704488 7.316050 6.173138 6.182675 3.857764 4.325849 4.332545 3.848246 7.221080 5.655994 2.564224 2.504659 2.505216 2.563869 0.000000 6.913377 3.404255 4.627279 5.607020 5.628966 2.837894 2.831688 6.242481 2.181792 2.180844 6.192288 1.110070 7.246885 6.908584 6.451046 7.723023 7.335667 7.938017 7.970061 9.098295 4.565182 6.515374 5.381833 5.397996 2.677677 3.832655 3.827291 2.662302 6.958460 5.618390 2.505862 3.094249 3.093043 2.506599 1.782574 0.000000 2.732767 4.456910 3.473370 2.710470 3.128329 5.550733 5.323851 2.170215 6.691257 6.493712 2.917935 7.343674 1.108607 2.156169 4.213385 3.209198 4.867185 4.455227 6.352914 5.685452 4.261699 2.389736 3.668653 4.199377 6.121577 5.326902 4.907464 5.911906 2.573416 3.081876 7.528002 6.483236 6.267260 7.222759 8.216396 7.847901 0.000000 4.277138 4.790271 4.313468 3.503997 4.185281 5.957674 5.503260 2.175510 6.761136 6.346102 3.471698 7.319726 1.106825 2.145620 4.585904 2.559904 4.823863 3.975293 6.314811 4.919191 5.312298 3.655704 4.298511 5.240239 6.753311 5.804369 4.971271 6.338407 2.370117 2.607498 7.681784 6.304077 5.834221 7.041016 8.018837 8.024050 1.779474 0.000000 3.602507 4.002258 3.910028 5.089769 2.669057 3.500124 5.474925 5.297786 4.354960 6.094122 2.167482 5.799453 4.754678 3.433286 1.098976 3.865696 2.161718 3.425574 2.726118 4.719265 4.435165 5.337310 6.007214 2.196429 4.064085 2.425706 6.043272 5.938435 6.386843 5.263291 4.474998 4.200833 6.044854 7.178895 6.513640 6.240981 4.991968 5.570322 0.000000 5.155750 5.437477 5.317813 5.092083 4.755015 6.197113 6.419565 3.886070 6.721788 6.925255 3.423669 7.574604 2.693904 2.163533 3.864890 1.098024 3.430323 2.165115 4.726046 2.730582 6.405795 5.379941 5.999176 5.554502 7.170468 5.769111 6.181148 7.377920 4.407347 3.828705 7.474259 5.997482 6.230865 7.788435 8.097528 8.433753 3.402125 2.248188 4.963651 0.000000 0.993051 4.064535 2.652608 3.083908 2.028146 4.518947 5.059032 4.145626 6.046863 6.470123 3.285778 6.816055 4.039490 4.057604 4.207059 5.367481 5.507216 6.004068 6.634347 7.488822 2.467067 2.481779 3.822569 2.329835 4.461282 4.234698 5.174194 5.044123 4.849619 4.861736 6.554700 6.365222 6.781917 7.224002 7.877914 6.871087 3.487329 5.092468 4.180939 6.119514 0.000000 6.345114 6.945837 7.005410 7.822794 5.741068 6.577280 8.349813 7.439984 6.909774 8.651117 4.528942 8.368541 6.395959 4.914311 3.285668 4.218731 2.184927 2.895740 1.107536 2.968422 7.750648 8.040395 8.835610 5.599202 7.347521 5.572673 8.766994 9.053264 8.400180 7.299742 6.933875 6.293397 8.233321 9.748621 8.771434 9.057251 6.730404 6.703517 3.495296 4.980112 7.141479 0.000000 5.806113 5.945187 6.139310 7.236494 4.963886 5.272543 7.341516 7.142054 5.570482 7.601805 4.058177 7.093716 6.394001 4.887265 2.643051 4.616152 2.175862 3.478848 1.103489 4.084924 6.739157 7.541870 8.164259 4.542757 5.929638 4.229888 7.940636 7.920777 8.202447 6.935518 5.424782 5.124213 7.354643 8.706619 7.519777 7.667602 6.753838 6.942947 2.353992 5.588606 6.452594 1.785309 0.000000 6.710588 6.279609 6.713518 7.616527 5.748020 5.797669 7.550333 7.184467 5.767221 7.564369 4.533742 7.171388 6.422630 4.924736 3.291094 4.227478 2.185847 2.896056 1.107565 2.962253 7.510311 8.069964 8.515105 5.588130 6.672578 4.920847 8.047116 8.320648 8.173527 6.789698 5.757349 5.015483 7.076508 8.640413 7.409840 7.947403 7.004108 6.730426 3.509631 4.991703 7.482036 1.775905 1.785959 0.000000 6.924633 7.027894 7.156263 7.239184 6.386350 7.412927 8.093919 6.124490 7.628336 8.301333 4.877149 8.653159 4.992723 4.061116 4.611840 2.644913 3.477471 2.176790 4.085337 1.103327 8.226008 7.576990 8.158272 6.910226 8.451530 6.808648 8.045909 9.089630 6.711347 5.871957 8.160649 6.722389 7.504469 9.227440 8.968827 9.598927 5.637845 4.602599 5.584082 2.360413 7.906557 4.033304 5.167768 4.027927 0.000000 6.873631 7.421599 7.461686 7.823777 6.391882 7.516507 8.680662 6.981620 7.807952 8.956248 4.907703 9.053476 5.754038 4.531211 4.215499 3.284749 2.890862 2.183936 2.961700 1.107568 8.422998 8.057327 8.832369 6.678988 8.466675 6.703922 8.811554 9.573026 7.725465 6.826416 8.135522 6.985652 8.294916 9.976365 9.409055 9.912986 6.209277 5.632613 4.974500 3.499261 7.825410 2.526949 4.028167 3.080810 1.785801 0.000000 7.203899 6.793712 7.179395 7.608866 6.389606 6.836544 7.906268 6.701232 6.810635 7.904147 4.904831 7.952869 5.777167 4.536336 4.213607 3.292772 2.888666 2.184123 2.962273 1.107482 8.192962 8.078055 8.502865 6.661179 7.879389 6.164872 8.087378 8.874410 7.471288 6.271071 7.152680 5.854754 7.141657 8.889181 8.148460 8.902585 6.498082 5.659566 4.978184 3.514460 8.128419 3.091675 4.026854 2.521432 1.786060 1.775688 0.000000 C18H27NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,19,12,9,10,8,13,4,6,7,16,15,18,17,14,11,3,5,2,1/E:(4,5)(9,10)/CRV:11.3,12.3,13.3,14.3,15.3,16.3/rA:47ONCCCCCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s2;s4;s6;s7;s5;s9s10;s8;s11s13;s11;s14;s15;s16s17;s17;s18;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4470825 0.2504034 0.2063516 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= 15225 NPrTT= 75967 LenC2= 13925 LenP2D= 44348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.60D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 247 247 247 247 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -830.528220082272 -830.640318133354 -0.112098051082 -830.930679302664 -0.290361169309 -830.937381243976 -0.006701941313 -830.945793568126 -0.008412324150 -830.946592218396 -0.000798650271 -830.946666732027 -0.000074513630 -830.946671244521 -0.000004512494 -830.947226791697 -0.000555547176 -830.947227327716 -0.000000536019 -830.947227468839 -0.000000141123 -830.947227844666 -0.000000375827 -830.947227863114 -0.000000018448 -830.947227863728 -0.000000000614 -830.947227863786 -0.000000000058 -830.947227863828 -0.000000000041 -830.947227864 16 8.265417392980e+02 -5.240220727075e+03 1.928603184181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916533. IVT= 215668 IEndB= 215668 NGot= 939524096 MDV= 414898124 LenX= 414898124 LenY= 414833167 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= 32385 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714464. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.54D+02 6.33D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 4.39D+01 1.31D+00. 141 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.08D-01 3.22D-02. 141 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.09D-05 3.26D-04. 65 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.10D-09 3.92D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.65D-13 5.33D-08. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.09D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 635 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.728 -23.081 202.830 -12.562 -10.228 176.341 340.042 -52.309 344.168 -38.629 -27.104 329.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5378.700S Mon Apr 9 12:23:00 2018 -18.75371 -13.98187 -9.94620 -9.92450 -9.90870 -9.90841 -9.89983 -9.89851 -9.89565 -9.89445 -9.88757 -9.88560 -9.88520 -9.88497 -9.88447 -9.88446 -9.88390 -9.88196 -9.87983 -9.87956 -0.91922 -0.83377 -0.77197 -0.72931 -0.70982 -0.69417 -0.68165 -0.67139 -0.65932 -0.62134 -0.61701 -0.57445 -0.57026 -0.54778 -0.54367 -0.52884 -0.49671 -0.48198 -0.47364 -0.44438 -0.44260 -0.42615 -0.41273 -0.39842 -0.39539 -0.39039 -0.38492 -0.37826 -0.37628 -0.36547 -0.36308 -0.35764 -0.35191 -0.34600 -0.33808 -0.33633 -0.33163 -0.33055 -0.32486 -0.31884 -0.29734 -0.29472 -0.29131 -0.29033 -0.27878 -0.27633 -0.27208 -0.27088 -0.26481 -0.26075 -0.25580 -0.21095 -0.20442 -0.19045 -0.15787 -0.02695 -0.01736 0.04453 0.07740 0.08679 0.08882 0.09489 0.10085 0.10482 0.10857 0.11391 0.11830 0.12186 0.12232 0.12721 0.13249 0.13506 0.14818 0.15102 0.15264 0.15394 0.15741 0.15950 0.16239 0.16751 0.17369 0.17564 0.17875 0.18460 0.18999 0.19194 0.19729 0.19885 0.20393 0.20601 0.20688 0.21385 0.21614 0.22512 0.22815 0.23170 0.23600 0.24475 0.24680 0.25323 0.25801 0.26593 0.27142 0.28712 0.29526 0.29797 0.30117 0.30760 0.30979 0.31364 0.31410 0.32496 0.33110 0.33420 0.34273 0.35764 0.36097 0.36853 0.37688 0.38641 0.38700 0.39268 0.39753 0.40014 0.40428 0.41230 0.41685 0.42175 0.42280 0.43803 0.44035 0.44460 0.45115 0.45970 0.47543 0.47827 0.48282 0.48759 0.49405 0.50917 0.51889 0.52429 0.53119 0.53927 0.55747 0.56801 0.58592 0.58949 0.59932 0.61439 0.62779 0.63123 0.65303 0.66604 0.66977 0.67668 0.71213 0.75269 0.76511 0.78268 0.79428 0.81420 0.84264 0.84798 0.85464 0.86993 0.87654 0.88912 0.91931 0.92183 0.94889 0.96281 0.97233 0.98013 0.99435 1.00318 1.01621 1.02516 1.03890 1.05111 1.05546 1.08026 1.08665 1.09647 1.09945 1.11016 1.11967 1.12390 1.14341 1.14825 1.15859 1.16641 1.17437 1.18294 1.18563 1.19846 1.20865 1.21487 1.22172 1.24494 1.25852 1.29703 1.30451 1.34318 1.35331 1.37212 1.39761 1.41268 1.44474 1.45274 1.48658 1.49224 1.64306 1.79144 22.35243 22.49110 22.54549 22.57642 22.60501 22.61438 22.63244 22.63970 22.64325 22.66345 22.67893 22.68392 22.68473 22.70940 22.71308 22.74676 22.75861 22.84838 31.58074 41.54357 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 O N 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 H H H -0.449387 -0.099182 -0.029764 -0.466556 -0.395128 -0.360408 -0.360206 -0.381318 -0.411572 -0.410045 0.504289 -0.398030 -0.588330 0.403246 -0.690351 -0.688092 0.326029 0.352289 -0.824408 -0.822018 0.172989 0.210869 0.213651 0.219832 0.166182 0.226077 0.222035 0.168588 0.190647 0.230390 0.188454 0.211813 0.206235 0.189718 0.212818 0.186790 0.229756 0.201659 0.223142 0.232965 0.331632 0.224567 0.228413 0.222431 0.230690 0.223924 0.222674 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 O N C C C C C C C C C C C C C C C C C C -0.117755 -0.099182 0.143225 -0.042035 -0.175296 0.031851 0.030417 0.039720 -0.011305 -0.014092 0.504289 0.001577 -0.156915 0.403246 -0.467209 -0.455127 0.326029 0.352289 -0.148998 -0.144730 0.00000 -6.60489356e-01 -4.27003784e-01 1.33893923e-01 2.20728230e+02 -2.30811762e+01 2.02830046e+02 -1.25615758e+01 -1.02284495e+01 1.76340664e+02 0.0005 0.0007 0.0008 3.0021 8.7590 13.7351 32.1939 45.2539 65.8610 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9924 44.8726 65.8329 84.1060 112.9053 134.6540 143.5413 151.7670 169.3824 201.6388 224.9043 225.8972 235.5812 260.0779 273.0627 284.6656 286.8721 297.4682 313.8319 359.5931 379.4916 393.3322 430.5437 435.4244 444.7964 447.1754 477.2801 485.0494 525.7754 547.4232 589.0102 631.5526 646.2727 711.6027 722.1395 755.9165 761.3472 803.8508 809.6410 826.5789 853.8319 861.1094 871.6239 889.5852 893.9473 898.9157 922.9645 951.1922 957.9700 966.1020 988.6146 992.9639 1006.6037 1026.9378 1028.6796 1050.5643 1053.3089 1063.9948 1072.4345 1084.8187 1105.7389 1123.1483 1132.9672 1149.5277 1155.4278 1165.3155 1181.2315 1188.5072 1216.2974 1229.5565 1242.2822 1257.6078 1261.1492 1271.4769 1272.9468 1286.0606 1290.2481 1300.3144 1321.1169 1333.8714 1335.6252 1343.3201 1350.4040 1353.7164 1358.8103 1369.8341 1372.4172 1376.3007 1384.8592 1390.7913 1392.8611 1402.5223 1432.7485 1451.9983 1459.2479 1460.4519 1462.7856 1463.1466 1465.3498 1469.5549 1472.4837 1473.0391 1476.7692 1477.2491 1483.6894 1510.0613 1579.7198 1625.0296 2738.8630 2804.9937 2819.1819 2964.4014 2965.9745 2966.1425 2972.2708 2973.6630 2980.7644 2984.8208 2985.8091 3000.0028 3030.6676 3031.7846 3034.8535 3038.0310 3038.9677 3043.1993 3050.0880 3052.4508 3065.8837 3072.6520 3076.8742 3080.4310 3095.1764 3110.4657 3524.8458 3.9037 3.1138 3.1038 3.3312 1.0505 2.1008 2.3404 1.5266 4.0907 3.1694 2.7492 2.7261 2.2475 2.6854 1.2665 2.9166 2.6979 2.3526 3.1048 3.9772 1.8082 3.7977 3.1883 2.4992 3.1227 2.6711 2.2286 3.0390 4.4152 2.3241 2.4669 2.8543 3.5530 4.5503 3.4876 3.7170 3.1270 1.4922 3.1702 2.7952 2.2185 1.5596 1.8516 2.6126 1.4910 1.5342 2.4315 2.4670 1.3960 3.4127 2.6569 1.4842 1.7141 1.7700 1.6754 2.2165 1.6517 1.9939 2.1856 1.9340 1.9333 2.5417 2.0867 1.8305 1.4873 2.2648 1.2964 1.3430 1.3968 1.6928 1.5309 1.2902 1.3088 1.3271 1.9395 1.2732 1.2921 1.4361 1.4482 1.3921 1.4666 1.3604 1.4383 1.5479 1.4166 2.2756 2.0080 1.4360 1.7412 1.3258 1.4788 1.2565 1.6906 1.0886 1.0837 1.0487 1.0978 1.0887 1.0923 1.0948 1.1540 1.0587 1.1345 1.0946 1.0889 2.9010 6.8587 6.5955 1.0786 1.0720 1.0705 1.0373 1.0387 1.0616 1.0620 1.0830 1.0620 1.0614 1.0612 1.0626 1.0998 1.0967 1.0969 1.0996 1.0968 1.1028 1.0996 1.1028 1.0858 1.0858 1.0984 1.0978 1.0898 1.0902 1.0657 0.0024 0.0037 0.0079 0.0139 0.0079 0.0224 0.0284 0.0207 0.0691 0.0759 0.0819 0.0820 0.0735 0.1070 0.0556 0.1393 0.1308 0.1227 0.1802 0.3030 0.1534 0.3462 0.3482 0.2792 0.3640 0.3147 0.2991 0.4213 0.7191 0.4103 0.5043 0.6708 0.8743 1.3576 1.0716 1.2514 1.0679 0.5681 1.2244 1.1252 0.9529 0.6814 0.8288 1.2181 0.7020 0.7304 1.2204 1.3151 0.7548 1.8767 1.5299 0.8622 1.0233 1.0998 1.0445 1.4413 1.0796 1.3299 1.4811 1.3409 1.3927 1.8891 1.5782 1.4251 1.1698 1.8120 1.0657 1.1177 1.2174 1.5079 1.3920 1.2023 1.2265 1.2641 1.8517 1.2407 1.2673 1.4306 1.4892 1.4593 1.5415 1.4464 1.5454 1.6713 1.5411 2.5158 2.2283 1.6026 1.9675 1.5109 1.6903 1.4562 2.0447 1.3522 1.3596 1.3179 1.3840 1.3733 1.3818 1.3930 1.4742 1.3535 1.4577 1.4074 1.4123 3.8976 10.0844 10.2617 4.7670 4.9696 5.0130 5.3709 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