Gaussian 09 GINC-KIMIK2069 CBGUSER 000196888 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 368.2091999999997 0 1 AuxInfo=1/0/N:17,18,15,25,28,21,16,27,10,23,26,24,14,9,13,20,22,12,19,11,5,8,7,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,25.1,26.1/rA:48OOOO1OO1OOCCCCCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s9;s3s12;s10;s10;s13s15;s11;s11;s1s14;s4s14;s5s16;s6s19;s20;s22s23;s23;s7s24;s8s25;s26s27;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;s2;s21;s21;s3;s25;s5;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18327.inp" -scrdir="/scratch/" chk=000196888.chk nprocshared=4 mem=3GB #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 000196888 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 22 23 23 24 25 25 26 27 28 11 19 12 40 13 43 20 21 45 22 26 47 27 48 10 11 12 29 14 15 30 17 18 13 31 16 32 19 20 16 33 21 34 35 36 37 38 39 22 23 41 42 24 24 25 26 27 44 28 28 46 1.5006 1.3319 1.4244 0.9837 1.4402 0.9853 1.2151 1.432 0.9943 1.2029 1.3553 0.9975 1.3615 0.9956 1.5528 1.5455 1.5425 1.1244 1.5088 1.5068 1.1294 1.5259 1.5203 1.553 1.1195 1.5045 1.1205 1.36 1.4644 1.3356 1.0988 1.5094 1.0967 1.1013 1.0954 1.0999 1.1048 1.0939 1.5368 1.5234 1.1084 1.107 1.4717 1.4116 1.385 1.4164 1.4151 1.0911 1.4059 1.3953 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 21 26 27 10 10 10 11 11 12 9 9 9 14 14 15 1 1 1 9 9 17 2 2 2 9 9 13 3 3 3 12 12 16 10 10 19 10 10 16 13 13 15 11 11 11 34 34 35 11 11 11 37 37 38 1 1 14 4 4 14 5 5 5 16 16 41 6 6 19 20 20 24 22 22 23 23 23 27 7 7 24 8 8 25 26 26 27 1 2 3 5 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 40 43 45 47 48 11 12 29 12 29 29 14 15 30 15 30 30 9 17 18 17 18 18 9 13 31 13 31 31 12 16 32 16 32 32 19 20 20 16 33 33 15 21 21 34 35 36 35 36 36 37 38 39 38 39 39 14 22 22 14 23 23 16 41 42 41 42 42 19 24 24 24 25 25 23 26 26 27 44 44 24 28 28 25 28 28 27 46 46 119.8584 110.9712 110.5146 110.4112 112.7812 112.6464 110.9598 112.6488 106.7021 114.0759 106.4397 105.3759 111.7593 111.7183 107.2405 112.3752 106.6642 106.6784 112.3815 104.1441 100.1034 111.765 114.8196 112.5608 113.7328 107.8817 102.4062 112.7311 111.0955 108.3791 108.3913 110.2511 102.5151 114.873 108.3844 111.6608 119.8101 119.8265 120.2383 124.8574 113.5615 121.581 122.9405 114.8927 122.1579 112.6242 110.5484 111.9055 106.2667 108.0299 107.156 111.1987 110.9286 112.3638 105.6503 107.8888 108.5265 126.0885 109.9705 123.9408 124.7197 119.2988 115.9787 111.1349 102.7256 109.1955 112.9248 111.3109 109.1798 120.7873 126.0288 113.1741 120.478 117.8681 121.6539 121.5742 120.6842 117.7297 118.7122 119.9299 121.3502 116.2689 121.4999 122.2265 122.056 115.7751 122.1688 117.5069 122.3136 120.179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D144 19 19 19 11 11 40 40 40 43 43 43 45 45 45 47 47 48 48 11 11 11 12 12 12 29 29 29 10 10 10 12 12 12 29 29 29 10 10 10 11 11 11 29 29 29 9 9 15 15 30 30 9 9 14 14 30 30 1 1 1 9 9 9 18 18 18 1 1 1 9 9 9 17 17 17 2 2 2 9 9 9 31 31 31 3 3 12 12 32 32 10 10 20 20 10 10 19 19 10 10 33 33 13 13 13 15 15 15 1 1 14 14 4 4 14 14 6 6 19 19 20 20 25 25 20 20 24 24 22 22 23 23 23 23 44 44 7 7 24 24 8 8 25 25 1 1 1 1 1 2 2 2 3 3 3 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 11 11 19 19 12 12 12 13 13 13 21 21 21 26 26 27 27 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 9 17 18 14 22 9 13 31 12 16 32 16 41 42 24 28 25 28 14 15 30 14 15 30 14 15 30 1 17 18 1 17 18 1 17 18 2 13 31 2 13 31 2 13 31 19 20 19 20 19 20 16 33 16 33 16 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 16 32 3 16 32 3 16 32 15 21 15 21 15 21 1 22 1 22 4 23 4 23 13 21 13 21 5 41 42 5 41 42 6 24 6 24 24 25 24 25 23 26 23 26 22 26 22 26 27 44 27 44 7 28 7 28 8 28 8 28 27 46 27 46 26 46 26 46 -26.8426 94.31 -149.1518 3.756 -176.1036 52.4394 -73.3903 172.3922 -84.1998 42.3215 161.3276 58.1045 179.1306 -65.0678 -179.8511 -0.6164 -0.5611 179.498 -46.0667 -172.9495 70.4946 83.2193 -43.6635 -160.2194 -161.6197 71.4975 -45.0585 47.2215 -69.456 160.7666 -81.3006 162.0219 32.2445 162.9373 46.2597 -83.5176 -71.1585 52.0616 173.934 56.5015 179.7216 -58.406 172.8833 -63.8966 57.9759 24.9014 -159.1529 151.4273 -32.627 -92.0086 83.9371 17.329 -162.7461 -109.219 70.7059 134.2254 -45.8497 -73.4699 45.2351 164.5928 48.093 166.798 -73.8443 179.0366 -62.2584 57.0993 -59.2301 58.035 179.7167 -179.7967 -62.5316 59.1501 50.8181 168.0832 -70.2351 -142.4523 93.7539 -31.8949 91.1288 -32.665 -158.3137 -32.2658 -156.0597 78.2916 -116.9586 61.9783 5.8424 -175.2207 129.7722 -51.291 -2.8639 176.977 -178.7927 1.0482 -12.9088 166.4653 163.0193 -17.6065 1.9453 -176.9156 -177.9739 3.1653 -57.3082 -172.1372 64.6416 121.6379 6.8089 -116.4123 17.4787 -163.593 -162.3845 16.5437 -163.9117 16.0402 16.6781 -163.3699 161.7567 -16.9598 -17.1048 164.1788 1.4013 -179.8458 -178.5488 0.2041 179.7904 -1.2044 -0.2582 178.7469 -1.8435 178.9278 179.3919 0.1632 -179.9906 -0.0534 1.0189 -179.0439 -179.6429 0.6318 -0.4541 179.8207 -179.6604 0.071 0.3987 -179.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21736 NPrTT= 112276 LenC2= 18417 LenP2D= 57413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.74D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00245 0.00473 0.00497 0.00560 0.00630 0.00787 0.00937 0.01079 0.01208 0.01249 0.01401 0.01459 0.01584 0.01663 0.01719 0.01818 0.01946 0.01969 0.02001 0.02036 0.02068 0.02087 0.02134 0.02199 0.02223 0.02276 0.03045 0.03335 0.03973 0.04012 0.04256 0.04373 0.04547 0.04688 0.04774 0.05112 0.05445 0.05491 0.05672 0.05766 0.05788 0.05940 0.06250 0.06531 0.06850 0.07175 0.07355 0.08101 0.08952 0.10522 0.11888 0.13089 0.14270 0.14680 0.15165 0.15767 0.15943 0.15970 0.16000 0.16000 0.16001 0.16002 0.16006 0.16021 0.16036 0.16103 0.16339 0.16489 0.17505 0.17732 0.17956 0.19219 0.21639 0.22516 0.23286 0.23518 0.23646 0.24087 0.24817 0.24927 0.25003 0.25011 0.25091 0.25811 0.26152 0.26804 0.27034 0.27603 0.27735 0.28098 0.28562 0.29558 0.30096 0.30387 0.30614 0.30954 0.31186 0.31428 0.31558 0.31759 0.32452 0.32748 0.32914 0.33142 0.33365 0.33593 0.33741 0.33959 0.34171 0.34251 0.34384 0.34684 0.35129 0.35236 0.35567 0.39634 0.39872 0.40130 0.41226 0.42208 0.43041 0.44045 0.45605 0.46116 0.47801 0.47957 0.48271 0.48607 0.49063 0.50417 0.51054 0.52167 0.53600 0.55466 0.57163 0.81995 1.01080 RFO step: Lambda=-2.39629181D-07. 1 2 0.00102800 0.00000070 0.00000061 0.00000009 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 A82 A83 A84 A85 A86 A87 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2.67216 2.65987 2.07087 2.06377 1.90657 1.88829 1.88308 1.93184 1.94081 1.95097 1.95355 1.87047 1.99774 1.83781 1.84118 1.95379 1.95155 1.89495 1.96958 1.85734 1.82816 1.92666 1.84987 1.79380 1.94784 1.98987 1.94456 1.98593 1.91276 1.81599 1.94058 1.92464 1.87723 1.95061 1.92831 1.79151 1.96764 1.87497 1.94252 2.11946 2.08750 2.07030 2.18948 1.99707 2.09616 2.11904 2.02032 2.14346 1.95840 1.91328 1.92007 1.88675 1.89174 1.89212 1.91556 1.93122 1.93143 1.88247 1.89478 1.90735 2.17131 1.94613 2.16574 2.12242 2.08655 2.07412 1.95918 1.84081 1.91127 1.93868 1.91655 1.89512 2.07652 2.17859 2.02805 2.12067 2.03658 2.12590 2.09081 2.14296 2.04909 2.08360 2.05996 2.13962 2.07509 2.09765 2.11045 2.14329 2.03600 2.10389 2.09336 2.11640 2.07342 -0.70075 1.41117 -2.82947 0.20198 -2.93579 1.02488 -1.15989 3.12000 -1.38229 0.82377 2.89658 0.76055 2.87403 -1.37289 -3.13588 0.00387 -0.00661 3.13809 -0.69809 -2.92770 1.34714 1.56929 -0.66032 -2.66867 -2.70328 1.35029 -0.65806 0.93936 -1.11311 2.94787 -1.30484 2.92587 0.70366 2.96453 0.91205 -1.31015 -1.14644 1.02342 3.10410 1.09646 -3.01686 -0.93618 3.10831 -1.00501 1.07567 0.20645 -3.05349 2.42640 -0.83354 -1.86124 1.16200 0.13925 -2.96921 -2.08189 1.09284 2.18817 -0.92029 -1.14333 0.95323 3.03233 0.95485 3.05141 -1.15267 -3.08186 -0.98530 1.09380 -1.13137 0.94412 3.06095 3.06651 -1.14118 0.97565 0.84261 2.91810 -1.24825 -2.71846 1.38029 -0.76610 1.35404 -0.83039 -2.97678 -0.75476 -2.93919 1.19761 -1.88539 1.22810 0.31112 -2.85857 2.41934 -0.75036 0.06083 -3.08505 -2.96355 0.17375 -0.09244 3.06407 2.93413 -0.19253 0.04130 -3.07018 -3.13517 0.03654 -1.06069 -3.11691 1.06975 2.05236 -0.00385 -2.10037 -0.03639 3.09808 3.10901 -0.03971 -3.04233 0.10837 0.08465 -3.04783 3.06015 -0.05297 -0.07384 3.09621 0.04973 -3.11882 -3.10145 0.01319 3.12412 -0.01887 -0.00833 3.13186 -0.03716 3.10629 3.13225 -0.00748 -3.14099 -0.00263 0.00206 3.14043 3.14055 0.00258 -0.00293 -3.14090 -3.13646 0.00160 0.00816 -3.13696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000022 0.005108 0.001028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.642641e-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 1 2 2 3 3 4 5 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 22 23 23 24 25 25 26 27 28 11 19 12 40 13 43 20 21 45 22 26 47 27 48 10 11 12 29 14 15 30 17 18 13 31 16 32 19 20 16 33 21 34 35 36 37 38 39 22 23 41 42 24 24 25 26 27 44 28 28 46 1.5214 1.3645 1.4707 0.9928 1.5005 0.9933 1.2815 1.4767 0.9977 1.2644 1.3891 0.9921 1.396 0.9897 1.5618 1.5573 1.5504 1.111 1.5367 1.5298 1.1116 1.5444 1.5338 1.5438 1.1011 1.5172 1.1046 1.3884 1.4656 1.3618 1.0954 1.5188 1.1034 1.1028 1.1051 1.1028 1.1012 1.105 1.5257 1.5073 1.1024 1.1131 1.4815 1.4294 1.4064 1.434 1.4137 1.0962 1.414 1.4075 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 12 13 21 26 27 10 10 10 11 11 12 9 9 9 14 14 15 1 1 1 9 9 17 2 2 2 9 9 13 3 3 3 12 12 16 10 10 19 10 10 16 13 13 15 11 11 11 34 34 35 11 11 11 37 37 38 1 1 14 4 4 14 5 5 5 16 16 41 6 6 19 20 20 24 22 22 23 23 23 27 7 7 24 8 8 25 26 26 27 1 2 3 5 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 40 43 45 47 48 11 12 29 12 29 29 14 15 30 15 30 30 9 17 18 17 18 18 9 13 31 13 31 31 12 16 32 16 32 32 19 20 20 16 33 33 15 21 21 34 35 36 35 36 36 37 38 39 38 39 39 14 22 22 14 23 23 16 41 42 41 42 42 19 24 24 24 25 25 23 26 26 27 44 44 24 28 28 25 28 28 27 46 46 118.2362 109.2351 108.1869 107.8911 110.6805 111.1939 111.7768 111.9463 107.1632 114.473 105.292 105.4806 111.9561 111.8207 108.584 112.8364 106.4115 104.7336 110.3933 105.9904 102.7649 111.5966 114.0202 111.4195 113.7996 109.5886 104.0449 111.1936 110.2691 107.547 111.7585 110.4897 102.659 112.7397 107.4161 111.2922 121.4427 119.599 118.6165 125.4467 114.4337 120.0921 121.4156 115.7533 122.8106 112.202 109.6297 110.0005 108.1103 108.3874 108.416 109.7472 110.6536 110.6491 107.8672 108.5591 109.2949 124.4028 111.5047 124.0922 121.6014 119.5593 118.834 112.2434 105.4631 109.5183 111.0806 109.8106 108.5858 118.9777 124.8265 116.1946 121.5115 116.6834 121.803 119.7927 122.784 117.4041 119.3838 118.0262 122.59 118.8947 120.1849 120.9203 122.8023 116.6563 120.5411 119.943 121.2557 118.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 11 11 40 40 40 43 43 43 45 45 45 47 47 48 48 11 11 11 12 12 12 29 29 29 10 10 10 12 12 12 29 29 29 10 10 10 11 11 11 29 29 29 9 9 15 15 30 30 9 9 14 14 30 30 1 1 1 9 9 9 18 18 18 1 1 1 9 9 9 17 17 17 2 2 2 9 9 9 31 31 31 3 3 12 12 32 32 10 10 20 20 10 10 19 19 10 10 33 33 13 13 13 15 15 15 1 1 14 14 4 4 14 14 6 6 19 19 20 20 25 25 20 20 24 24 22 22 23 23 23 23 44 44 7 7 24 24 8 8 25 1 1 1 1 1 2 2 2 3 3 3 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 11 11 19 19 12 12 12 13 13 13 21 21 21 26 26 27 27 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 9 17 18 14 22 9 13 31 12 16 32 16 41 42 24 28 25 28 14 15 30 14 15 30 14 15 30 1 17 18 1 17 18 1 17 18 2 13 31 2 13 31 2 13 31 19 20 19 20 19 20 16 33 16 33 16 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 16 32 3 16 32 3 16 32 15 21 15 21 15 21 1 22 1 22 4 23 4 23 13 21 13 21 5 41 42 5 41 42 6 24 6 24 24 25 24 25 23 26 23 26 22 26 22 26 27 44 27 44 7 28 7 28 8 28 8 28 27 46 27 46 26 46 26 -40.1617 80.8372 -162.1339 11.5884 -168.2091 58.5885 -66.6053 178.63 -79.2903 47.1121 165.8785 43.7146 164.801 -78.5248 -179.6932 0.1967 -0.3877 179.7971 -39.9802 -167.726 77.209 89.9554 -37.7904 -152.8554 -154.8545 77.3997 -37.6653 53.8148 -63.7824 168.8865 -74.7956 167.6071 40.276 169.8337 52.2365 -75.0946 -65.7303 58.6039 177.8065 62.7948 -172.8709 -53.6684 178.0558 -57.61 61.5926 11.8164 -174.9899 139.0181 -47.7883 -106.6698 66.5239 7.9364 -170.1465 -119.3368 62.5803 125.3399 -52.743 -65.5018 54.6323 173.7597 54.7165 174.8506 -66.0219 -176.5598 -56.4257 62.7018 -64.795 54.1316 175.425 175.7243 -65.3491 55.9443 48.3018 167.2284 -71.4782 -155.7114 79.1231 -43.8415 77.6058 -47.5597 -170.5244 -43.2113 -168.3768 68.6585 -108.0368 70.363 17.8157 -163.7845 138.5898 -43.0104 3.4828 -176.7447 -169.7758 9.9966 -5.2704 175.5753 168.1155 -11.0388 2.3912 -175.894 -179.6261 2.0887 -60.8467 -178.6454 61.2265 117.5284 -0.2703 -120.3983 -2.1547 177.476 178.0471 -2.3223 -174.3407 6.1887 4.8311 -174.6395 175.3936 -2.9738 -4.2128 177.4198 2.8611 -178.6849 -177.6954 0.7585 178.9843 -1.094 -0.4847 179.437 -2.1312 177.9798 179.4648 -0.4243 -179.9537 -0.1455 0.1284 179.9366 179.9379 0.1407 -0.1745 -179.9717 -179.7106 0.0915 0.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.105847 6.613665 4.150161 6.660874 8.924650 1.557294 2.582445 0.000000 3.228154 1.470730 2.520372 5.190957 4.562859 5.469583 7.633594 9.289576 1.550423 2.579341 2.613318 0.000000 4.634803 2.463476 1.500537 5.306109 3.067056 6.763094 8.681016 9.664030 2.552970 3.040710 3.963847 1.543775 0.000000 2.435229 3.276042 5.240874 2.399729 6.055033 3.686956 5.244587 6.252912 2.568139 1.536690 2.886228 3.387004 4.123780 0.000000 4.297400 3.376191 3.451507 2.903089 3.542964 6.080439 7.577141 7.668931 2.560440 1.529840 3.931486 2.863671 2.512017 2.554720 0.000000 4.944917 3.166669 2.479338 4.163403 2.487041 6.846090 8.437173 8.685870 2.925346 2.571286 4.444233 2.548663 1.517152 3.644084 1.361834 0.000000 2.448362 4.616197 5.448860 5.246715 7.356390 4.675747 7.058800 9.097038 2.565294 3.105346 1.544380 3.958967 5.094299 3.400320 4.571305 5.329640 0.000000 2.387197 3.466037 4.786778 6.581279 7.287497 4.735371 7.406044 10.196981 2.592771 3.959486 1.533838 2.985313 4.422901 4.292432 5.119674 5.315394 2.543212 0.000000 1.364467 3.202860 5.841276 3.623883 7.099060 2.407390 4.424224 6.538572 2.869834 2.552483 2.478080 3.588202 4.721711 1.388444 3.749940 4.626695 3.130727 3.658609 0.000000 3.736385 4.414893 6.272971 1.281549 6.491598 4.214066 4.992579 4.947416 3.935884 2.595023 4.320896 4.661037 5.114123 1.465584 3.056893 4.266955 4.607719 5.745215 2.454568 0.000000 6.424958 4.383932 3.139619 4.897017 1.476680 8.164247 9.510862 9.190741 4.433626 3.974150 5.961329 3.915719 2.571177 4.939597 2.530405 1.518815 6.806892 6.780601 6.005481 5.261592 0.000000 2.390772 4.202865 7.265374 4.229939 8.386373 1.264372 2.907900 5.728921 4.376019 3.987029 3.811187 4.918768 6.049182 2.574939 5.026998 5.906359 4.322046 4.751435 1.525699 2.954028 7.176675 0.000000 4.224197 5.158804 7.584555 2.412483 7.820759 3.697707 3.716297 3.732867 5.117927 3.969658 5.202418 5.723579 6.321051 2.559394 4.469445 5.571610 5.495206 6.507905 2.869686 1.507268 6.500723 2.518433 0.000000 3.732593 5.063007 7.996488 3.709975 8.641136 2.435773 2.431247 4.248053 5.291948 4.499906 5.015234 5.822484 6.701419 2.963790 5.260822 6.248043 5.399096 6.113346 2.553059 2.562677 7.324809 1.481501 1.429424 0.000000 5.629430 6.354831 8.599644 2.777619 8.429318 4.904665 4.220836 2.466894 6.361365 5.070881 6.561473 6.928020 7.336256 3.812841 5.300303 6.393825 6.771931 7.897999 4.273155 2.480667 7.084433 3.821197 1.406409 2.477933 0.000000 4.947861 6.243495 9.361001 4.858494 9.926982 2.985313 1.389115 3.690600 6.692625 5.929748 6.325901 7.140377 8.023092 4.394943 6.621956 7.570102 6.678030 7.308520 3.901080 3.849840 8.561697 2.559645 2.446712 1.433976 2.831725 0.000000 6.473329 7.309836 9.862182 4.190940 9.734093 5.176698 3.712496 1.395979 7.544110 6.356689 7.584017 8.045682 8.542978 4.990496 6.641861 7.678631 7.803508 8.826602 5.170658 3.789427 8.349727 4.334049 2.434673 2.853428 1.413702 2.442825 0.000000 6.194933 7.264254 10.203632 5.049641 10.414086 4.394418 2.429873 2.385984 7.689192 6.719915 7.488468 8.140364 8.846909 5.227318 7.210323 8.195294 7.768608 8.574751 5.026994 4.324855 9.012961 3.849762 2.819044 2.477809 2.449890 1.414015 1.407525 0.000000 3.443449 3.434074 2.802293 5.019229 4.838184 6.018670 8.292737 9.659784 1.110983 2.167385 2.138236 2.134855 2.711343 3.459691 2.920496 3.137416 2.678796 2.909098 3.871411 4.721575 4.527297 5.389580 6.011428 6.282542 7.195383 7.698265 8.436985 8.658905 0.000000 3.529779 4.193938 4.397048 2.915336 5.199384 5.496702 7.240129 7.733817 2.186648 1.111598 2.957345 3.478850 3.829533 2.135955 2.107381 3.246301 2.906664 4.398342 3.145736 2.882204 4.509141 4.519233 4.300043 4.946865 5.292476 6.361120 6.616920 7.073749 2.345495 0.000000 3.604383 2.039974 2.612706 6.250986 5.129078 5.904847 8.241456 10.268791 2.190681 3.533273 2.825264 1.101105 2.149570 4.321983 3.909663 3.464133 4.188629 2.602904 4.287769 5.669319 4.709583 5.558868 6.668923 6.619078 7.923287 7.894729 8.992147 8.982610 2.475246 4.314490 0.000000 5.249404 2.555202 2.048950 6.001012 3.242059 7.163387 8.975893 10.023496 3.483490 3.975790 4.754462 2.150382 1.104589 4.846587 3.333322 2.176910 6.021148 5.013450 5.336043 5.763729 2.741999 6.520823 6.835072 7.145176 7.804659 8.378684 8.931226 9.187776 3.742380 4.853412 2.505131 0.000000 5.017665 4.320218 4.367653 2.260512 3.806898 6.510839 7.681797 7.098883 3.537997 2.219602 4.788350 3.948334 3.511243 2.890057 1.095393 2.133161 5.223968 6.085947 4.239170 2.849713 2.754033 5.349139 4.251800 5.291735 4.824861 6.582869 6.207966 6.967493 3.849694 2.446496 5.003412 4.238001 0.000000 2.758653 4.907323 5.726477 4.402310 7.232767 4.677999 6.771750 8.309083 2.802707 2.741243 2.211433 4.314234 5.272252 2.911935 4.202509 5.187494 1.103398 3.514620 2.938548 3.881386 6.602785 4.094144 4.814812 4.920426 5.993465 6.217591 7.073843 7.175020 2.972851 2.277155 4.781569 6.251606 4.652654 0.000000 2.628075 5.244649 6.431506 5.950032 8.428245 4.418648 6.834923 9.311263 3.515917 4.062106 2.178420 4.777185 6.041599 4.049484 5.567949 6.341520 1.102778 2.757347 3.451080 5.183488 7.836563 4.329720 5.826251 5.498832 7.113822 6.638417 7.999479 7.799425 3.715654 3.900576 4.895134 6.901888 6.192882 1.786082 0.000000 3.423400 5.148485 5.224105 5.888175 7.248395 5.760540 8.163141 10.038644 2.860180 3.573415 2.184909 4.215470 5.182122 4.227553 4.879298 5.502549 1.105099 2.814250 4.144871 5.422203 6.918357 5.406961 6.445920 6.455552 7.679276 7.758271 8.776321 8.816142 2.520830 3.216154 4.297694 6.157236 5.558872 1.791090 1.790911 0.000000 2.645112 4.361085 5.874494 7.167160 8.366394 4.587773 7.294203 10.447716 3.535333 4.747391 2.170672 4.051306 5.513752 4.855314 6.034518 6.346955 2.694822 1.102788 3.997593 6.247815 7.831802 4.843256 6.842637 6.276445 8.242430 7.357823 9.062576 8.680466 3.842689 5.077097 3.677490 6.091067 6.939262 3.721671 2.447891 3.031642 0.000000 2.563641 2.861524 4.735744 6.802767 7.223411 4.634086 7.242993 10.188784 2.897652 4.250162 2.181012 2.726826 4.203512 4.466971 5.223659 5.239473 3.492822 1.101196 3.763736 5.900767 6.641379 4.725961 6.565480 6.088416 7.950617 7.217396 8.816696 8.501033 3.412776 4.914460 2.211776 4.569107 6.233906 4.352456 3.707431 3.858999 1.781559 0.000000 3.381714 3.995672 4.378856 7.119408 7.065162 5.824389 8.483140 11.069185 2.825882 4.321404 2.183824 3.160489 4.372351 4.974519 5.343772 5.386829 2.894721 1.105004 4.562827 6.429766 6.782472 5.770002 7.345921 7.080869 8.708847 8.326494 9.719620 9.555869 2.721857 4.640269 2.558506 4.996774 6.343958 3.902873 3.245880 2.727376 1.792452 1.799394 0.000000 3.103962 0.992771 4.138614 4.338267 5.212346 4.440136 6.117742 7.646082 2.716260 2.765114 3.434037 2.027483 2.696715 2.673717 2.875333 2.890650 4.767658 4.104066 2.830359 3.605313 4.056150 3.753431 4.324900 4.375378 5.449621 5.565536 6.427337 6.478624 3.700996 3.875126 2.878521 2.858526 3.668308 4.837553 5.428182 5.399871 4.942884 3.640906 4.705122 0.000000 6.839196 5.097989 4.096890 4.443919 2.064942 8.406880 9.519195 8.655266 4.974891 4.184084 6.468185 4.708610 3.516241 5.022177 2.655802 2.174078 7.158921 7.460036 6.230624 5.045805 1.102422 7.319479 6.265388 7.262785 6.655976 8.453860 7.935937 8.746786 5.089798 4.564953 5.601599 3.784429 2.415363 6.788352 8.189877 7.313225 8.467252 7.397111 7.522707 4.598353 0.000000 6.740529 4.323509 3.599920 5.443855 2.125504 8.288719 9.520881 9.289791 4.972325 4.619187 6.433876 4.158020 2.848772 5.378030 3.249219 2.166001 7.451413 7.131149 6.317638 5.679562 1.113052 7.360546 6.753893 7.485010 7.307700 8.630888 8.471451 9.069890 5.214294 5.319629 4.888705 2.580809 3.511952 7.313771 8.428507 7.643826 8.185187 6.822011 7.198726 4.000866 1.799001 0.000000 5.524034 4.216225 0.993267 6.018932 2.973814 7.979970 10.070712 10.867805 3.020499 3.603468 4.372595 2.849772 2.041708 5.067674 3.236730 2.562804 5.021663 4.795307 5.769999 6.064598 3.306838 7.256866 7.461361 7.958029 8.456335 9.363387 9.771495 10.177412 2.357702 3.849892 3.058797 2.870155 4.073562 5.213073 6.057065 4.683697 5.839800 4.965713 4.332344 4.497298 4.081491 4.021819 0.000000 6.193947 6.691824 8.502618 2.380959 8.010083 5.829940 5.316352 2.771670 6.524477 5.092902 6.928298 7.113585 7.313515 4.083652 5.088375 6.193677 7.078769 8.338669 4.839344 2.625931 6.715383 4.669329 2.151367 3.452163 1.096178 3.927315 2.206703 3.457856 7.250797 5.201450 8.163256 7.814888 4.413361 6.220073 7.543517 7.885231 8.772887 8.439408 9.053467 5.755958 6.140412 7.008620 8.299476 0.000000 7.088938 5.001536 2.091956 6.493155 0.997716 9.220248 10.940062 11.072579 4.742806 4.846889 6.253335 4.103590 2.599305 6.126044 3.743923 2.551271 7.069234 6.744010 7.031024 6.771965 2.020210 8.373064 8.107332 8.793316 8.852941 10.109106 10.148457 10.717827 4.439620 5.253270 4.489050 2.729058 4.255685 7.093344 8.120671 6.892864 7.836545 6.650922 6.428041 5.064043 2.879568 2.500014 2.344367 8.534610 0.000000 7.130797 8.208125 11.251858 6.112882 11.447928 5.098894 2.694015 2.577830 8.737712 7.805838 8.476186 9.149982 9.875637 6.304889 8.289406 9.246263 8.749834 9.498055 6.026080 5.419855 10.030288 4.748321 3.914649 3.477259 3.433092 2.192804 2.160620 1.095869 9.720958 8.162770 9.962430 10.170574 8.038303 8.180063 8.707165 9.812253 9.542230 9.390377 10.507628 7.443604 9.754771 10.036700 11.250214 4.355791 11.757838 0.000000 6.166149 7.553715 10.948722 6.829442 11.700884 3.664202 0.992065 4.744060 8.241698 7.690268 7.652113 8.586860 9.599005 6.167477 8.454507 9.314065 8.022248 8.381113 5.403747 5.792440 10.327275 3.893328 4.417753 3.268714 4.665297 1.971598 3.868690 2.468019 9.273336 8.158314 9.199867 9.857936 8.497582 7.708591 7.769122 9.126759 8.241507 8.198467 9.462924 7.006996 10.290509 10.299274 11.022655 5.749951 11.819511 2.300166 0.000000 8.146721 8.713337 10.827309 4.797817 10.194920 7.115853 5.642545 0.989736 8.828407 7.459126 9.089083 9.334668 9.569338 6.311260 7.450760 8.472206 9.223390 10.430923 6.796851 4.909692 8.860559 6.184386 3.927771 4.727162 2.533613 4.419550 1.981752 3.231871 9.614435 7.588685 10.359067 9.954968 6.763445 8.373375 9.532399 10.101102 10.754645 10.461277 11.238453 7.763881 8.227288 9.006102 10.679433 2.418637 10.770691 3.552261 5.659223 0.000000 0.2882983 0.1171465 0.0931976 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= 307 307 307 307 307 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 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= 21736 NPrTT= 112276 LenC2= 18225 LenP2D= 56607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.59D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 307 307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1373.62185628764 -1373.79263078852 -0.170774500879 -1373.94279770975 -0.150166921237 -1372.76254375789 1.180253951867 -1374.04040781817 -1.277864060279 -1374.13510894037 -0.094701122203 -1374.15032396367 -0.015215023296 -1374.15197648656 -0.001652522897 -1374.15214706400 -0.000170577441 -1374.15220451644 -0.000057452432 -1374.15230262026 -0.000098103821 -1374.15231528652 -0.000012666264 -1374.15230552589 0.000009760633 -1374.15231746596 -0.000011940077 -1374.15231796834 -0.000000502376 -1374.15231798506 -0.000000016715 -1374.15231798595 -0.000000000897 -1374.15231798599 -0.000000000040 -1374.15231798609 -0.000000000098 -1374.15231799 19 1.369388422488e+03 -8.788115617900e+03 3.258078367384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.68412550e-01 1.46750972e-01 -2.63539170e-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 8 8 8 8 8 8 8 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 -0.005175864 -0.011562905 0.003170819 0.025148900 -0.009483184 0.019968817 -0.035838554 0.000162950 0.004805229 -0.017230710 0.070274448 -0.043852865 -0.030703699 0.009395410 -0.000989282 0.019866916 -0.083589165 0.003696240 0.018545718 -0.024606976 0.013761061 0.015692831 0.028154286 0.000851301 -0.012544598 0.001459096 -0.003921139 -0.009173133 -0.002952321 -0.015489181 -0.003111939 -0.009095860 0.000792398 -0.011846274 0.004318110 0.002793528 0.009702479 -0.009102221 0.006810028 -0.003947856 0.014926814 -0.002985719 0.010684048 -0.002399927 -0.022977978 -0.002598641 0.011611519 0.013183050 0.000914514 -0.006813640 -0.008378052 -0.003864571 -0.006222589 0.011207279 0.026736557 -0.005757828 0.007692314 0.029346348 -0.066425674 0.042198183 0.010173907 0.007355648 -0.004032047 -0.027865385 0.080552479 -0.008822209 -0.017033429 -0.005745556 -0.004658653 0.004335992 0.000438665 0.001889392 0.009970132 0.006648927 0.001658519 0.001864581 0.008593442 -0.002300572 -0.009668739 -0.002756378 -0.003765800 -0.007376577 -0.004671231 -0.002215417 0.007571172 -0.001325821 0.003264896 -0.000028954 0.003508377 0.009143436 0.002377787 0.009157912 -0.008687936 0.003181032 -0.005522324 -0.007894621 -0.003997728 0.001020801 0.003618947 0.000984367 0.004567844 -0.002711975 0.000801082 -0.001682822 0.002638640 -0.006728944 0.000360075 0.000363717 0.001446014 -0.001423628 -0.004496394 -0.000774906 0.002459376 -0.002288995 -0.007451537 0.000396863 -0.001642237 0.005649049 0.003100059 -0.002105261 0.006689335 -0.004823881 0.003502172 0.005866553 0.000792760 0.002567528 -0.001117726 -0.000241982 -0.005240971 -0.001973711 0.002449385 -0.001606462 0.001131729 -0.001222199 -0.000673966 0.004965049 0.000002269 0.002320863 -0.005589747 0.000980766 -0.002218127 0.001997130 -0.005260169 0.002057499 0.083589165 0.016664952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1374.18453372557 -1374.18455171362 -0.000017988055 -1374.18455059507 0.000001118555 -1374.18455198490 -0.000001389833 -1374.18455211587 -0.000000130964 -1374.18455216232 -0.000000046453 -1374.18455216878 -0.000000006464 -1374.18455216908 -0.000000000294 -1374.18455216908 0.000000000000 -1374.18455216912 -0.000000000046 -1374.18455217 10 1.367857235072e+03 -8.689394646434e+03 3.209519998089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.998180 -9.994270 -9.969044 -9.965979 -9.949368 -9.946486 -9.946057 -9.941438 -9.940414 -9.939171 -9.935240 -9.930807 -9.925548 -9.922370 -9.909609 -9.899691 -1.004761 -1.003322 -1.000449 -0.955666 -0.953395 -0.952095 -0.938134 -0.911362 -0.813115 -0.792528 -0.772272 -0.746219 -0.723301 -0.709265 -0.692502 -0.680987 -0.647079 -0.636597 -0.623726 -0.613909 -0.601059 -0.579582 -0.574260 -0.557038 -0.543238 -0.523581 -0.509252 -0.491817 -0.479378 -0.477683 -0.461656 -0.458115 -0.451903 -0.449154 -0.435954 -0.428323 -0.424175 -0.420346 -0.413430 -0.403808 -0.403019 -0.398217 -0.386825 -0.385120 -0.382076 -0.371024 -0.368850 -0.365684 -0.363879 -0.358947 -0.354504 -0.352877 -0.349612 -0.346685 -0.343327 -0.335670 -0.331731 -0.327264 -0.318820 -0.313307 -0.300536 -0.297062 -0.291784 -0.289341 -0.282818 -0.251911 -0.240514 -0.238975 -0.229014 -0.224217 -0.220367 -0.219329 -0.207826 -0.206169 -0.141580 -0.076382 -0.058705 -0.050204 -0.010936 0.009746 0.013876 0.016112 0.020612 0.030860 0.048634 0.066148 0.074132 0.075513 0.084429 0.089540 0.093129 0.100380 0.107411 0.110509 0.113362 0.117619 0.123322 0.127969 0.135531 0.140282 0.146248 0.148182 0.151525 0.156969 0.157978 0.163308 0.166894 0.168936 0.175059 0.178232 0.181577 0.187159 0.194408 0.196548 0.205903 0.207042 0.221341 0.221948 0.223867 0.229055 0.235847 0.241566 0.243103 0.259498 0.264807 0.267961 0.271985 0.275540 0.276671 0.287270 0.291365 0.294103 0.299797 0.302174 0.307878 0.318847 0.320407 0.326720 0.330391 0.338063 0.345045 0.347189 0.354389 0.355890 0.360594 0.361984 0.366751 0.369820 0.377372 0.382726 0.384357 0.390447 0.404846 0.405481 0.409337 0.411500 0.415091 0.427063 0.436233 0.441194 0.449112 0.451371 0.462733 0.464650 0.471851 0.480400 0.485847 0.496842 0.500296 0.502283 0.510434 0.515324 0.517021 0.532765 0.538019 0.552822 0.559113 0.571318 0.581308 0.581798 0.601338 0.605250 0.617272 0.623072 0.631504 0.648042 0.663648 0.665191 0.674014 0.682424 0.693363 0.697639 0.714547 0.722930 0.732687 0.750410 0.762719 0.777413 0.792693 0.799659 0.803111 0.810367 0.816524 0.826326 0.833316 0.841356 0.857615 0.865258 0.873627 0.883446 0.889671 0.893903 0.913442 0.921763 0.928646 0.930728 0.945698 0.951639 0.963418 0.972200 0.986835 0.991669 1.000916 1.019210 1.035105 1.043578 1.057584 1.060114 1.066708 1.074552 1.077143 1.093942 1.100276 1.106446 1.111242 1.126313 1.136246 1.147593 1.151603 1.159434 1.166581 1.178905 1.188958 1.196191 1.216086 1.227523 1.251329 1.266926 1.280253 1.298672 1.304918 1.362882 1.375486 1.401778 1.455408 1.534177 1.648035 1.670729 1.692974 1.724185 1.728981 1.744605 1.768301 1.875984 22.244917 22.399510 22.455680 22.512851 22.525129 22.572967 22.588196 22.589497 22.601411 22.624498 22.633899 22.652303 22.653857 22.679243 22.682009 22.697367 22.700935 22.746725 22.759531 22.774451 41.478290 41.481535 41.505117 41.509395 41.529712 41.539138 41.564001 41.590538 29.116639 29.114334 29.116192 29.118352 29.117683 29.117010 29.116438 29.118959 15.955942 15.956427 15.954328 15.954112 15.953257 15.960441 15.957385 15.957830 15.952245 15.956909 15.958848 15.952057 15.952448 15.956156 15.952737 15.952365 15.954141 15.954173 15.955111 15.954821 2.478601 2.570998 2.581873 2.575184 2.524988 2.579791 2.562717 2.556424 1.638437 1.565323 1.607346 1.638274 1.683008 1.818778 1.628118 1.655771 1.393498 1.840391 1.601993 1.606737 1.735937 1.624544 1.589930 1.784805 1.689539 1.596952 1.418023 1.514974 1.530125 1.764165 1.512669 1.428708 1.601163 1.387563 1.459587 1.523140 1.367579 1.444518 1.226656 1.427466 1.431354 1.288180 1.689127 1.341293 1.440196 2.157785 1.662840 1.431023 1.333572 1.684082 1.757331 1.383079 1.659023 1.674712 1.447214 2.104862 1.531066 2.309422 1.731630 1.762189 2.026786 1.926652 1.990555 1.880442 1.946687 2.249593 1.662698 1.670372 1.765824 2.307110 2.324984 1.879338 2.261359 2.442610 2.040800 1.774425 1.704767 1.736620 1.986668 1.464453 1.786925 1.561821 1.762276 1.976702 2.027256 1.300675 1.897732 1.745994 1.637916 1.374323 1.349932 1.327863 1.581508 2.005039 1.650980 1.595163 1.469505 1.812937 1.594618 1.176014 1.673547 1.599749 1.670046 1.687142 1.443936 2.060989 1.767885 1.767417 1.687632 1.698983 1.646603 2.015751 1.980654 1.667829 1.953395 1.599526 1.688712 1.738674 1.557114 1.937269 1.778483 1.537828 1.326372 1.731828 1.491814 1.565939 1.651799 2.118292 1.481281 1.654556 1.649167 1.829471 1.623390 1.651795 1.828805 2.038675 1.699187 1.511077 2.053516 1.753415 2.499130 1.618371 2.062880 1.911661 2.130545 1.880986 2.155878 1.691585 2.020263 2.359279 1.941366 2.196737 1.870510 1.777839 1.772699 1.960137 1.991576 1.958738 2.242549 2.103495 2.049279 2.344990 2.120803 2.619175 2.469499 2.087411 2.248242 2.448350 2.132981 2.065131 2.414796 2.192751 2.027118 2.030081 1.835496 2.167089 2.083712 2.734815 2.518673 2.418353 2.339137 2.703311 2.408017 2.417086 2.676592 2.603078 2.428066 2.320491 2.466804 2.331754 2.272172 2.404934 2.373777 2.498134 2.471392 2.280638 2.443164 2.492455 2.468479 2.392176 2.465171 2.632744 2.603866 2.599319 2.815866 3.067081 2.812267 2.861665 2.710358 2.581405 2.896940 2.763615 2.871408 2.739114 2.891898 2.716742 2.644381 2.783574 2.839863 2.756144 2.826499 2.809434 2.687837 2.902951 2.822796 2.862323 2.964120 2.853675 2.772343 2.954248 2.947216 2.851152 2.889543 2.874996 2.737236 2.704866 2.879027 2.923299 2.781725 2.879399 2.948543 3.048507 3.113118 3.017970 3.003177 3.157065 2.751497 2.889986 2.911330 3.053509 3.101318 2.982471 3.135205 2.988847 3.456709 3.208886 4.799739 5.010540 5.107838 4.912001 5.099916 5.140407 4.972586 5.516017 57.413703 57.413044 57.410997 57.413858 57.405845 57.413184 57.398488 57.409465 57.404054 57.394934 57.400519 57.399211 57.400742 57.378568 57.396482 57.400241 57.395635 57.393292 57.399353 57.385386 105.851066 105.846481 105.845101 105.847328 105.846880 105.845217 105.840247 105.838772 1.367857235072D+03 PT14099.100S 2017-10-31T01:24:46.000+01:00 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 O O O O O O O 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 -0.174080 -0.403165 -0.441692 -0.174881 -0.449754 -0.088103 -0.381148 -0.413497 -0.215174 -0.258209 0.343580 -0.212423 -0.271453 0.151384 -0.431548 0.356563 -0.767537 -0.794640 0.016130 -0.168653 -0.485565 -0.108807 0.416553 0.036580 -0.662470 0.249377 0.388205 -0.603471 0.220348 0.258546 0.271149 0.265696 0.291924 0.235340 0.257447 0.229084 0.243486 0.286937 0.210457 0.350090 0.224994 0.196440 0.349964 0.285446 0.366507 0.263636 0.369075 0.371333 0.00000 -18.76283 -18.76071 -18.74603 -10.00571 -10.00433 -10.00327 -10.00279 -9.99818 -9.99427 -9.96904 -9.96598 -9.94937 -9.94649 -9.94606 -9.94144 -9.94041 -9.93917 -9.93524 -9.93081 -9.92555 -9.92237 -9.90961 -9.89969 -1.00476 -1.00332 -1.00045 -0.95567 -0.95340 -0.95209 -0.93813 -0.91136 -0.81312 -0.79253 -0.77227 -0.74622 -0.72330 -0.70926 -0.69250 -0.68099 -0.64708 -0.63660 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0.31885 0.32041 0.32672 0.33039 0.33806 0.34504 0.34719 0.35439 0.35589 0.36059 0.36198 0.36675 0.36982 0.37737 0.38273 0.38436 0.39045 0.40485 0.40548 0.40934 0.41150 0.41509 0.42706 0.43623 0.44119 0.44911 0.45137 0.46273 0.46465 0.47185 0.48040 0.48585 0.49684 0.50030 0.50228 0.51043 0.51532 0.51702 0.53277 0.53802 0.55282 0.55911 0.57132 0.58131 0.58180 0.60134 0.60525 0.61727 0.62307 0.63150 0.64804 0.66365 0.66519 0.67401 0.68242 0.69336 0.69764 0.71455 0.72293 0.73269 0.75041 0.76272 0.77741 0.79269 0.79966 0.80311 0.81037 0.81652 0.82633 0.83332 0.84136 0.85761 0.86526 0.87363 0.88345 0.88967 0.89390 0.91344 0.92176 0.92865 0.93073 0.94570 0.95164 0.96342 0.97220 0.98683 0.99167 1.00092 1.01921 1.03511 1.04358 1.05758 1.06011 1.06671 1.07455 1.07714 1.09394 1.10028 1.10645 1.11124 1.12631 1.13625 1.14759 1.15160 1.15943 1.16658 1.17891 1.18896 1.19619 1.21609 1.22752 1.25133 1.26693 1.28025 1.29867 1.30492 1.36288 1.37549 1.40178 1.45541 1.53418 1.64804 1.67073 1.69297 1.72418 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0.50488 0.20162 0.47490 0.16342 0.50734 0.23812 0.48247 0.15186 0.48053 0.14890 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 O O O O O O O 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 -0.179222 -0.412900 -0.447080 -0.230246 -0.454145 -0.127273 -0.375424 -0.419088 -0.188437 -0.265501 0.324646 -0.222390 -0.277073 0.186256 -0.403939 0.326422 -0.742831 -0.774849 0.000968 -0.171667 -0.457164 -0.122438 0.367091 0.152860 -0.621028 0.227570 0.360240 -0.577994 0.209791 0.270596 0.278265 0.276736 0.292468 0.241641 0.250395 0.220207 0.238248 0.277571 0.207690 0.353127 0.223479 0.194970 0.343486 0.293505 0.361673 0.254539 0.365671 0.370576 0.00000 1.15198814e+00 -4.70278434e-02 -1.02123387e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9281 -0.1195 -2.5957 3.9148 -149.9553 -175.3459 -164.7864 26.4278 8.2022 10.1482 13.4072 -11.9834 -1.4239 26.4278 8.2022 10.1482 264.7403 6.9660 -0.8965 81.5898 -97.8340 2.6835 17.9265 7.2976 -20.4490 -38.1333 -9701.6428 -3874.1609 -1037.2464 362.6524 477.9928 804.6043 107.7318 134.5176 106.0410 -2445.8977 -1704.7791 -780.6226 -90.6889 -85.1040 54.7219 0 -1374.1845522 5.589E-9 4.794E-5 9.9679318,-8.9093297,-1.0586021,19.6484213,6.0981434,7.5449543 C01 [X(C20H20O8)] 1.1519881 -0.0470278 -1.0212339 @ 0.000023407 0.000175284 -0.000068645 0.000037992 0.000029342 -0.000051657 -0.000151152 0.000022448 -0.000084364 0.000041379 0.000004904 -0.000018330 -0.000042580 0.000022598 0.000010276 -0.000001339 -0.000009884 -0.000034077 0.000015101 0.000034658 -0.000035758 -0.000039772 -0.000001220 -0.000016226 -0.000035701 -0.000106248 -0.000025720 0.000027291 0.000148420 -0.000014001 0.000091161 0.000002582 0.000092793 0.000009562 -0.000003654 0.000031515 0.000206816 0.000003211 0.000046344 0.000052071 -0.000003059 -0.000017660 -0.000045761 -0.000023013 0.000007131 -0.000029346 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-0.000006602 0.000006990 -0.000025243 0.000027798 0.000003193 0.000005531 0.000005892 0.000025617 0.000000612 -0.000002537 0.000002449 0.000005632 -0.000007845 -0.000023298 -0.000002729 0.000011447 0.000016283 -0.000014900 0.000017439 368.2091999999997 AuxInfo=1/0/N:17,18,15,25,28,21,16,27,10,23,26,24,14,9,13,20,22,12,19,11,5,8,7,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,25.1,26.1/rA:48OOOO1OO1OOCCCCCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s9;s3s12;s10;s10;s13s15;s11;s11;s1s14;s4s14;s5s16;s6s19;s20;s22s23;s23;s7s24;s8s25;s26s27;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;s2;s21;s21;s3;s25;s5;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000196888 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:17,18,15,25,28,21,16,27,10,23,26,24,14,9,13,20,22,12,19,11,5,8,7,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,25.1,26.1/rA:48OOOO1OO1OOCCCCCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s9;s3s12;s10;s10;s13s15;s11;s11;s1s14;s4s14;s5s16;s6s19;s20;s22s23;s23;s7s24;s8s25;s26s27;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;s2;s21;s21;s3;s25;s5;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19273.inp" -scrdir="/scratch/" chk=000196888-Freq.chk nprocshared=4 mem=3GB #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 000196888 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000068 0.091032 0.024752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2737.8329243974 320 752 320 102 102 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 0 368.2091999999997 AuxInfo=1/0/N:17,18,15,25,28,21,16,27,10,23,26,24,14,9,13,20,22,12,19,11,5,8,7,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,25.1,26.1/rA:48OOOO1OO1OOCCCCCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s9;s3s12;s10;s10;s13s15;s11;s11;s1s14;s4s14;s5s16;s6s19;s20;s22s23;s23;s7s24;s8s25;s26s27;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;s2;s21;s21;s3;s25;s5;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037178 0.000000 5.560639 3.755862 0.000000 4.805485 5.164293 6.332514 0.000000 7.340804 5.336220 2.892899 6.055179 0.000000 2.643864 4.677062 7.929381 5.488260 9.331022 0.000000 5.175728 6.641840 10.007361 6.103563 10.855451 2.708569 0.000000 7.854824 8.563966 10.973092 5.088226 10.567028 6.539956 4.815635 0.000000 2.528087 2.531245 3.200850 4.445256 5.061153 5.025063 7.262621 8.805503 0.000000 2.967692 3.121978 3.911916 2.908571 4.850132 4.957633 6.755501 7.535130 1.561799 0.000000 1.521447 3.139207 4.541322 5.105847 6.613665 4.150161 6.660874 8.924650 1.557295 2.582445 0.000000 3.228154 1.470730 2.520372 5.190956 4.562859 5.469582 7.633594 9.289576 1.550423 2.579341 2.613319 0.000000 4.634803 2.463476 1.500537 5.306109 3.067056 6.763093 8.681016 9.664030 2.552971 3.040711 3.963848 1.543775 0.000000 2.435230 3.276041 5.240873 2.399729 6.055033 3.686956 5.244587 6.252912 2.568139 1.536690 2.886228 3.387004 4.123779 0.000000 4.297400 3.376191 3.451506 2.903089 3.542965 6.080438 7.577141 7.668931 2.560440 1.529840 3.931486 2.863671 2.512017 2.554720 0.000000 4.944917 3.166669 2.479338 4.163402 2.487041 6.846089 8.437172 8.685870 2.925346 2.571285 4.444233 2.548662 1.517152 3.644084 1.361834 0.000000 2.448362 4.616196 5.448860 5.246714 7.356390 4.675746 7.058799 9.097038 2.565293 3.105345 1.544379 3.958967 5.094300 3.400320 4.571305 5.329640 0.000000 2.387196 3.466037 4.786778 6.581279 7.287497 4.735370 7.406044 10.196981 2.592770 3.959485 1.533838 2.985314 4.422902 4.292432 5.119674 5.315394 2.543212 0.000000 1.364467 3.202860 5.841276 3.623882 7.099061 2.407390 4.424224 6.538572 2.869835 2.552483 2.478080 3.588202 4.721711 1.388444 3.749940 4.626695 3.130726 3.658608 0.000000 3.736385 4.414892 6.272970 1.281549 6.491598 4.214066 4.992579 4.947416 3.935884 2.595023 4.320896 4.661037 5.114123 1.465583 3.056893 4.266954 4.607718 5.745214 2.454568 0.000000 6.424959 4.383932 3.139619 4.897017 1.476681 8.164247 9.510862 9.190741 4.433626 3.974151 5.961330 3.915719 2.571177 4.939597 2.530405 1.518816 6.806892 6.780602 6.005482 5.261593 0.000000 2.390771 4.202864 7.265374 4.229939 8.386373 1.264372 2.907901 5.728921 4.376019 3.987028 3.811186 4.918767 6.049182 2.574939 5.026998 5.906358 4.322045 4.751435 1.525698 2.954027 7.176675 0.000000 4.224198 5.158804 7.584554 2.412482 7.820759 3.697707 3.716298 3.732867 5.117927 3.969658 5.202418 5.723579 6.321051 2.559394 4.469445 5.571609 5.495206 6.507905 2.869686 1.507268 6.500723 2.518434 0.000000 3.732594 5.063007 7.996488 3.709975 8.641137 2.435773 2.431247 4.248053 5.291948 4.499906 5.015234 5.822484 6.701419 2.963790 5.260822 6.248043 5.399096 6.113346 2.553059 2.562677 7.324809 1.481501 1.429424 0.000000 5.629430 6.354831 8.599643 2.777620 8.429318 4.904665 4.220835 2.466894 6.361366 5.070881 6.561473 6.928020 7.336256 3.812841 5.300303 6.393825 6.771930 7.897999 4.273155 2.480667 7.084433 3.821197 1.406409 2.477932 0.000000 4.947861 6.243495 9.361000 4.858494 9.926982 2.985313 1.389116 3.690600 6.692625 5.929747 6.325901 7.140376 8.023092 4.394942 6.621955 7.570102 6.678030 7.308519 3.901080 3.849840 8.561696 2.559645 2.446712 1.433975 2.831724 0.000000 6.473329 7.309835 9.862181 4.190940 9.734093 5.176697 3.712496 1.395980 7.544110 6.356689 7.584016 8.045681 8.542977 4.990495 6.641861 7.678631 7.803507 8.826601 5.170657 3.789427 8.349727 4.334049 2.434673 2.853428 1.413701 2.442825 0.000000 6.194933 7.264253 10.203631 5.049641 10.414086 4.394418 2.429872 2.385984 7.689192 6.719915 7.488468 8.140363 8.846909 5.227318 7.210322 8.195293 7.768608 8.574750 5.026993 4.324855 9.012960 3.849762 2.819044 2.477808 2.449890 1.414015 1.407525 0.000000 3.443449 3.434074 2.802292 5.019229 4.838184 6.018670 8.292737 9.659784 1.110983 2.167385 2.138237 2.134855 2.711343 3.459691 2.920496 3.137416 2.678796 2.909098 3.871411 4.721575 4.527298 5.389580 6.011429 6.282543 7.195383 7.698265 8.436985 8.658905 0.000000 3.529778 4.193937 4.397048 2.915336 5.199384 5.496702 7.240129 7.733816 2.186648 1.111598 2.957344 3.478850 3.829534 2.135954 2.107381 3.246301 2.906663 4.398342 3.145736 2.882203 4.509142 4.519232 4.300042 4.946864 5.292476 6.361119 6.616919 7.073748 2.345495 0.000000 3.604383 2.039974 2.612706 6.250986 5.129077 5.904847 8.241456 10.268791 2.190681 3.533272 2.825264 1.101106 2.149570 4.321983 3.909663 3.464133 4.188629 2.602905 4.287770 5.669319 4.709582 5.558868 6.668923 6.619078 7.923287 7.894729 8.992147 8.982610 2.475246 4.314490 0.000000 5.249404 2.555202 2.048949 6.001012 3.242058 7.163387 8.975894 10.023496 3.483490 3.975790 4.754463 2.150382 1.104588 4.846587 3.333322 2.176910 6.021148 5.013451 5.336044 5.763729 2.741998 6.520823 6.835072 7.145176 7.804658 8.378684 8.931225 9.187776 3.742379 4.853412 2.505131 0.000000 5.017666 4.320218 4.367652 2.260512 3.806898 6.510839 7.681797 7.098883 3.537997 2.219602 4.788350 3.948334 3.511243 2.890057 1.095393 2.133160 5.223968 6.085948 4.239171 2.849714 2.754033 5.349139 4.251800 5.291735 4.824861 6.582869 6.207966 6.967493 3.849694 2.446497 5.003411 4.238001 0.000000 2.758653 4.907323 5.726477 4.402310 7.232768 4.677999 6.771751 8.309083 2.802708 2.741243 2.211434 4.314235 5.272252 2.911935 4.202509 5.187494 1.103398 3.514620 2.938548 3.881386 6.602786 4.094144 4.814811 4.920426 5.993464 6.217591 7.073842 7.175020 2.972852 2.277155 4.781570 6.251607 4.652654 0.000000 2.628074 5.244648 6.431505 5.950031 8.428244 4.418648 6.834924 9.311263 3.515917 4.062105 2.178419 4.777185 6.041599 4.049484 5.567949 6.341519 1.102778 2.757346 3.451080 5.183487 7.836562 4.329719 5.826251 5.498832 7.113822 6.638416 7.999478 7.799425 3.715654 3.900576 4.895134 6.901887 6.192881 1.786081 0.000000 3.423399 5.148485 5.224105 5.888174 7.248396 5.760540 8.163142 10.038644 2.860180 3.573415 2.184909 4.215471 5.182123 4.227554 4.879298 5.502549 1.105099 2.814249 4.144871 5.422202 6.918358 5.406961 6.445920 6.455552 7.679276 7.758270 8.776320 8.816141 2.520831 3.216154 4.297695 6.157236 5.558872 1.791090 1.790910 0.000000 2.645112 4.361085 5.874494 7.167160 8.366394 4.587773 7.294203 10.447716 3.535333 4.747391 2.170672 4.051306 5.513753 4.855314 6.034518 6.346954 2.694822 1.102787 3.997593 6.247815 7.831802 4.843256 6.842637 6.276446 8.242430 7.357824 9.062576 8.680466 3.842689 5.077096 3.677490 6.091067 6.939262 3.721671 2.447891 3.031642 0.000000 2.563641 2.861523 4.735744 6.802766 7.223411 4.634086 7.242992 10.188784 2.897652 4.250162 2.181012 2.726826 4.203512 4.466971 5.223658 5.239473 3.492822 1.101197 3.763736 5.900767 6.641379 4.725960 6.565479 6.088416 7.950617 7.217395 8.816695 8.501032 3.412776 4.914460 2.211776 4.569107 6.233906 4.352456 3.707431 3.858999 1.781559 0.000000 3.381713 3.995673 4.378856 7.119408 7.065163 5.824389 8.483140 11.069185 2.825882 4.321404 2.183824 3.160490 4.372352 4.974520 5.343772 5.386829 2.894721 1.105005 4.562827 6.429766 6.782472 5.770002 7.345921 7.080869 8.708847 8.326494 9.719620 9.555869 2.721857 4.640269 2.558507 4.996775 6.343958 3.902873 3.245880 2.727375 1.792452 1.799395 0.000000 3.103962 0.992770 4.138614 4.338266 5.212347 4.440135 6.117742 7.646082 2.716261 2.765114 3.434038 2.027483 2.696716 2.673717 2.875333 2.890650 4.767658 4.104066 2.830359 3.605313 4.056150 3.753431 4.324900 4.375378 5.449620 5.565536 6.427337 6.478623 3.700996 3.875126 2.878522 2.858527 3.668309 4.837553 5.428181 5.399872 4.942884 3.640906 4.705123 0.000000 6.839196 5.097988 4.096889 4.443919 2.064942 8.406880 9.519195 8.655267 4.974891 4.184085 6.468185 4.708609 3.516240 5.022176 2.655802 2.174078 7.158921 7.460036 6.230625 5.045806 1.102421 7.319479 6.265388 7.262785 6.655976 8.453860 7.935937 8.746786 5.089798 4.564954 5.601598 3.784428 2.415362 6.788352 8.189877 7.313225 8.467251 7.397110 7.522707 4.598353 0.000000 6.740529 4.323509 3.599920 5.443855 2.125504 8.288719 9.520881 9.289791 4.972326 4.619188 6.433877 4.158020 2.848772 5.378030 3.249219 2.166001 7.451413 7.131149 6.317638 5.679562 1.113052 7.360546 6.753893 7.485010 7.307700 8.630888 8.471451 9.069890 5.214294 5.319629 4.888705 2.580809 3.511952 7.313772 8.428507 7.643827 8.185187 6.822011 7.198727 4.000866 1.799001 0.000000 5.524034 4.216226 0.993268 6.018932 2.973814 7.979970 10.070713 10.867805 3.020499 3.603468 4.372596 2.849773 2.041709 5.067674 3.236730 2.562805 5.021664 4.795308 5.770000 6.064598 3.306839 7.256866 7.461361 7.958030 8.456335 9.363387 9.771495 10.177412 2.357702 3.849893 3.058797 2.870155 4.073562 5.213073 6.057064 4.683697 5.839800 4.965713 4.332345 4.497299 4.081491 4.021820 0.000000 6.193947 6.691823 8.502618 2.380959 8.010083 5.829939 5.316352 2.771670 6.524477 5.092902 6.928298 7.113585 7.313515 4.083652 5.088375 6.193677 7.078768 8.338669 4.839344 2.625931 6.715383 4.669328 2.151367 3.452163 1.096178 3.927315 2.206702 3.457856 7.250797 5.201450 8.163255 7.814887 4.413361 6.220072 7.543516 7.885231 8.772887 8.439407 9.053467 5.755957 6.140412 7.008619 8.299476 0.000000 7.088939 5.001537 2.091956 6.493155 0.997716 9.220248 10.940062 11.072579 4.742807 4.846890 6.253336 4.103590 2.599305 6.126044 3.743923 2.551272 7.069234 6.744010 7.031025 6.771965 2.020211 8.373064 8.107333 8.793317 8.852941 10.109106 10.148457 10.717827 4.439620 5.253271 4.489050 2.729058 4.255685 7.093345 8.120671 6.892864 7.836545 6.650922 6.428042 5.064044 2.879568 2.500015 2.344367 8.534610 0.000000 7.130798 8.208125 11.251858 6.112882 11.447928 5.098894 2.694014 2.577831 8.737712 7.805838 8.476186 9.149981 9.875637 6.304889 8.289406 9.246263 8.749834 9.498054 6.026080 5.419855 10.030288 4.748322 3.914649 3.477259 3.433092 2.192804 2.160620 1.095869 9.720958 8.162770 9.962430 10.170574 8.038303 8.180063 8.707165 9.812253 9.542231 9.390377 10.507629 7.443603 9.754771 10.036700 11.250215 4.355791 11.757839 0.000000 6.166150 7.553714 10.948721 6.829442 11.700884 3.664202 0.992065 4.744059 8.241698 7.690268 7.652112 8.586859 9.599005 6.167477 8.454507 9.314065 8.022247 8.381112 5.403747 5.792440 10.327274 3.893328 4.417753 3.268714 4.665296 1.971599 3.868690 2.468019 9.273336 8.158313 9.199867 9.857936 8.497581 7.708591 7.769122 9.126759 8.241507 8.198466 9.462924 7.006995 10.290509 10.299274 11.022655 5.749951 11.819511 2.300165 0.000000 8.146721 8.713337 10.827309 4.797817 10.194920 7.115853 5.642545 0.989736 8.828407 7.459126 9.089083 9.334668 9.569337 6.311260 7.450760 8.472205 9.223390 10.430923 6.796852 4.909692 8.860559 6.184386 3.927771 4.727162 2.533613 4.419550 1.981752 3.231871 9.614436 7.588685 10.359067 9.954968 6.763446 8.373375 9.532398 10.101102 10.754645 10.461276 11.238453 7.763881 8.227288 9.006102 10.679434 2.418637 10.770691 3.552261 5.659223 0.000000 C20H20O8 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 0 368.2091999999997 AuxInfo=1/0/N:17,18,15,25,28,21,16,27,10,23,26,24,14,9,13,20,22,12,19,11,5,8,7,3,4,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,25.1,26.1/rA:48OOOO1OO1OOCCCCCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s9;s3s12;s10;s10;s13s15;s11;s11;s1s14;s4s14;s5s16;s6s19;s20;s22s23;s23;s7s24;s8s25;s26s27;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;s2;s21;s21;s3;s25;s5;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2882983 0.1171465 0.0931976 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= 21736 NPrTT= 112276 LenC2= 18225 LenP2D= 56607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.59D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 307 307 307 307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1373.66512300835 -1373.81565345007 -0.150530441716 -1373.91467319192 -0.099019741848 -1372.93880442554 0.975868766379 -1374.08640425720 -1.147599831663 -1373.97876525012 0.107639007086 -1374.16751322973 -0.188747979614 -1374.18036684685 -0.012853617118 -1374.18404145805 -0.003674611203 -1374.18424455444 -0.000203096392 -1374.18425507210 -0.000010517653 -1374.18425650033 -0.000001428230 -1374.18457348347 -0.000316983138 -1374.18458854414 -0.000015060671 -1374.18458508784 0.000003456297 -1374.18458873716 -0.000003649326 -1374.18458888792 -0.000000150756 -1374.18458889361 -0.000000005691 -1374.18458889498 -0.000000001371 -1374.18458889517 -0.000000000191 -1374.18458889511 0.000000000058 -1374.18458890 21 1.367856973105e+03 -8.689394257211e+03 3.209519770814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 1.10D+03 1.75D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 8.09D+02 5.02D+00. 144 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 2.39D+00 1.73D-01. 144 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.64D-03 3.10D-03. 111 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 2.67D-07 3.19D-05. 18 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 3.07D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.16D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 707 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.148 -21.065 278.488 -13.497 -20.273 161.001 561.471 -42.824 710.784 -35.981 -143.280 324.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12332S 2017-10-31T02:18:26.000+01:00 -18.82301 -18.81781 -18.81665 -18.78725 -18.77019 -18.76284 -18.76071 -18.74603 -10.00572 -10.00434 -10.00328 -10.00280 -9.99819 -9.99427 -9.96904 -9.96598 -9.94938 -9.94648 -9.94606 -9.94145 -9.94042 -9.93916 -9.93525 -9.93081 -9.92555 -9.92237 -9.90961 -9.89969 -1.00477 -1.00333 -1.00045 -0.95567 -0.95339 -0.95209 -0.93813 -0.91136 -0.81312 -0.79253 -0.77227 -0.74622 -0.72330 -0.70927 -0.69250 -0.68099 -0.64708 -0.63660 -0.62372 -0.61391 -0.60106 -0.57958 -0.57426 -0.55704 -0.54324 -0.52358 -0.50925 -0.49182 -0.47938 -0.47769 -0.46166 -0.45812 -0.45191 -0.44915 -0.43595 -0.42832 -0.42417 -0.42035 -0.41343 -0.40381 -0.40302 -0.39822 -0.38683 -0.38512 -0.38208 -0.37103 -0.36885 -0.36568 -0.36388 -0.35895 -0.35451 -0.35288 -0.34961 -0.34669 -0.34333 -0.33567 -0.33173 -0.32727 -0.31882 -0.31331 -0.30053 -0.29706 -0.29178 -0.28935 -0.28282 -0.25191 -0.24052 -0.23898 -0.22902 -0.22421 -0.22037 -0.21933 -0.20782 -0.20617 -0.14158 -0.07639 -0.05871 -0.05021 -0.01095 0.00974 0.01387 0.01611 0.02061 0.03086 0.04863 0.06615 0.07412 0.07551 0.08442 0.08954 0.09314 0.10038 0.10741 0.11050 0.11336 0.11761 0.12333 0.12797 0.13554 0.14029 0.14625 0.14818 0.15153 0.15697 0.15798 0.16331 0.16690 0.16893 0.17505 0.17822 0.18158 0.18714 0.19440 0.19653 0.20587 0.20704 0.22133 0.22194 0.22386 0.22905 0.23584 0.24157 0.24303 0.25947 0.26479 0.26796 0.27195 0.27548 0.27668 0.28719 0.29137 0.29408 0.29980 0.30216 0.30786 0.31884 0.32040 0.32672 0.33040 0.33803 0.34504 0.34719 0.35437 0.35590 0.36060 0.36197 0.36676 0.36976 0.37737 0.38272 0.38436 0.39046 0.40483 0.40550 0.40934 0.41149 0.41510 0.42705 0.43624 0.44121 0.44910 0.45138 0.46273 0.46465 0.47183 0.48041 0.48587 0.49683 0.50028 0.50228 0.51044 0.51531 0.51700 0.53277 0.53803 0.55281 0.55912 0.57130 0.58131 0.58177 0.60136 0.60527 0.61729 0.62307 0.63151 0.64805 0.66365 0.66518 0.67400 0.68238 0.69337 0.69765 0.71454 0.72291 0.73266 0.75041 0.76274 0.77742 0.79269 0.79967 0.80312 0.81035 0.81652 0.82632 0.83332 0.84135 0.85761 0.86526 0.87362 0.88344 0.88967 0.89390 0.91344 0.92177 0.92864 0.93073 0.94571 0.95159 0.96340 0.97219 0.98682 0.99167 1.00092 1.01914 1.03511 1.04357 1.05757 1.06010 1.06667 1.07452 1.07714 1.09389 1.10026 1.10642 1.11124 1.12631 1.13624 1.14759 1.15158 1.15940 1.16657 1.17887 1.18897 1.19619 1.21604 1.22753 1.25133 1.26690 1.28022 1.29867 1.30494 1.36286 1.37549 1.40179 1.45541 1.53418 1.64803 1.67072 1.69297 1.72418 1.72899 1.74457 1.76829 1.87600 22.24491 22.39951 22.45567 22.51285 22.52512 22.57296 22.58819 22.58950 22.60140 22.62450 22.63390 22.65230 22.65385 22.67925 22.68200 22.69737 22.70092 22.74672 22.75953 22.77444 41.47830 41.48153 41.50511 41.50940 41.52972 41.53913 41.56399 41.59053 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 O O O O O O O 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 -0.179236 -0.412918 -0.447061 -0.230236 -0.454144 -0.127253 -0.375400 -0.419084 -0.188208 -0.265445 0.324475 -0.222297 -0.277249 0.186646 -0.404126 0.326609 -0.742785 -0.774864 0.001077 -0.171856 -0.457197 -0.122672 0.367140 0.152767 -0.621113 0.227459 0.360264 -0.577851 0.209744 0.270586 0.278213 0.276739 0.292510 0.241640 0.250397 0.220209 0.238254 0.277582 0.207694 0.353123 0.223466 0.194978 0.343486 0.293493 0.361669 0.254522 0.365677 0.370577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.179236 -0.059795 -0.103575 -0.230236 -0.092474 -0.127253 -0.009723 -0.048507 0.021536 0.005140 0.324475 0.055916 -0.000510 0.186646 -0.111616 0.326609 -0.030540 -0.051334 0.001077 -0.171856 -0.038754 -0.122672 0.367140 0.152767 -0.327619 0.227459 0.360264 -0.323329 0.00000 1.17383912e+00 -1.04239095e-01 9.92008224e-01 3.34148303e+02 -2.10653180e+01 2.78487685e+02 -1.34966227e+01 -2.02727810e+01 1.61000939e+02 -8.4711 -2.5610 0.0006 0.0007 0.0010 5.9051 24.8115 31.0774 48.0612 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 24.6347 31.0715 48.0322 58.6352 71.0859 80.8019 89.3211 106.0157 137.9260 154.3697 157.9727 171.1421 197.4384 206.3483 212.0499 217.5100 235.9462 244.7797 251.9680 258.2651 262.2023 274.5258 292.6947 307.7300 315.3956 335.0933 340.8586 351.0725 375.5536 384.3286 399.6321 405.0350 423.0433 430.7107 438.8885 454.7152 464.2010 483.9489 506.2434 518.8470 526.2695 546.2751 564.7736 578.0768 592.8568 611.5185 619.6805 624.1212 661.1160 665.0845 700.7896 729.7319 747.4889 761.8181 789.4863 796.3353 836.6580 845.2022 863.6447 889.5597 890.5983 896.2198 921.0103 927.0286 930.9817 932.7464 957.0878 960.9878 987.0651 991.7071 998.8168 1020.7411 1029.1150 1047.4106 1088.8883 1112.0408 1124.2978 1142.2102 1150.9012 1165.4760 1175.0962 1179.2558 1187.0430 1200.0655 1208.7447 1217.4318 1233.0253 1241.0401 1247.3073 1252.0175 1273.0242 1281.9571 1305.5403 1308.1482 1314.3107 1323.6286 1330.6208 1344.7257 1365.5860 1371.5894 1379.7701 1382.5161 1394.2657 1398.7752 1426.9778 1443.5087 1452.0013 1469.6355 1470.1849 1473.4424 1475.7222 1496.7000 1522.0175 1555.0265 1569.2385 1600.5541 1626.3189 1672.1108 2933.4047 2939.1119 2970.4597 2992.1290 3000.3131 3045.5614 3074.3368 3081.5034 3088.5678 3095.8461 3102.7886 3116.3179 3136.8443 3147.4467 3148.6062 3445.7813 3528.4242 3530.5540 3540.0301 3580.3921 6.6987 7.2366 6.4267 7.7400 6.5497 5.7356 4.7250 4.6223 4.6452 8.0348 5.2362 3.0015 1.2552 3.6606 4.6197 3.6718 3.4015 2.0586 1.9949 1.9377 3.2947 3.2828 3.2607 4.6869 4.4571 3.1060 1.1615 6.2737 5.3127 4.8782 4.5306 1.1284 3.5862 1.7919 2.2477 7.7998 3.7582 5.0433 5.6081 4.9462 4.7807 6.6856 5.2569 1.1776 5.9715 5.1300 4.0820 4.4817 5.8901 4.6789 4.3353 6.3216 5.7588 4.6194 5.0413 4.2391 3.8541 1.9017 2.9140 3.3464 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