Gaussian 09 GINC-KIMIK2030 CBGUSER 000195046 EM64L-G09RevD.01 2-Nov-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 308.2002999999998 0 1 AuxInfo=1/0/N:19,17,15,18,10,11,13,16,21,23,12,8,9,20,22,7,6,14,24,2,3,1,4,5/CRV:8.3,13.3,19.3,24.1/rA:56OOOOO1CCCC3CCCCCCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;;s9s12;s1s8;s10s12;s9s14;s8;s11;s12;s2s18;s20;s3s21;s22;s4s5s23;s6;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s1;s21;s21;s22;s2;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22786.inp" -scrdir="/scratch/" chk=000195046.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 000195046 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 14 48 20 52 22 55 24 56 24 7 9 10 25 8 11 26 14 17 27 13 16 15 28 29 18 30 31 13 15 19 32 33 34 16 35 36 37 38 39 40 41 20 42 43 44 45 46 21 47 22 49 50 23 51 24 53 54 1.4429 0.9759 1.4351 0.9751 1.4336 0.9908 1.3724 0.9971 1.2114 1.5523 1.5151 1.5441 1.1204 1.5479 1.5404 1.12 1.5496 1.5292 1.12 1.5062 1.3405 1.5306 1.1075 1.1081 1.5331 1.1116 1.1089 1.5431 1.541 1.5321 1.1195 1.1085 1.1106 1.4996 1.1155 1.1069 1.1063 1.0876 1.0966 1.0952 1.0979 1.535 1.1081 1.1069 1.0952 1.0948 1.0965 1.5421 1.118 1.5294 1.1132 1.1036 1.5462 1.1147 1.4928 1.1112 1.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 14 20 22 24 7 7 7 9 9 10 6 6 6 8 8 11 7 7 7 14 14 17 6 6 13 6 6 6 15 15 28 7 7 7 18 18 30 13 13 13 15 15 19 9 9 9 12 12 33 1 1 1 8 8 16 10 10 10 12 12 36 9 9 14 8 8 8 39 39 40 11 11 11 20 20 42 12 12 12 44 44 45 2 2 2 18 18 21 20 20 20 22 22 49 3 3 3 21 21 23 22 22 22 24 24 53 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 48 52 55 56 9 10 25 10 25 25 8 11 26 11 26 26 14 17 27 17 27 27 13 16 16 15 28 29 28 29 29 18 30 31 30 31 31 15 19 32 19 32 32 12 33 34 33 34 34 8 16 35 16 35 35 12 36 37 36 37 37 14 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 18 21 47 21 47 47 22 49 50 49 50 50 21 23 51 23 51 51 24 53 54 53 54 54 5 23 23 110.6985 111.492 110.363 112.8299 112.5454 109.6682 108.5562 110.2878 106.9563 108.7095 111.5988 110.7494 107.7389 111.5822 106.746 108.208 109.5804 113.5993 107.7012 109.8032 107.3011 108.6408 115.675 123.3619 120.8538 112.0498 109.7399 109.4657 109.5828 109.8764 105.9421 112.2929 110.1776 109.9572 109.4302 109.463 105.2796 109.984 111.0871 107.7571 111.9415 107.9727 107.9356 113.5218 110.8771 108.1887 109.3009 109.2792 105.3336 108.7301 110.5349 101.5684 113.0257 110.8116 111.5488 111.8809 109.9025 109.7223 109.3957 109.9279 105.8319 123.5679 122.0732 114.3581 111.6922 111.4624 111.1852 107.468 107.2592 107.5493 110.8674 109.9975 110.0009 110.3468 109.8932 105.6065 111.4007 111.5218 111.4328 107.5685 107.1461 107.5449 110.58 108.1896 102.1017 112.7181 112.3793 110.2912 111.6612 107.2455 111.1268 109.7168 110.698 106.1778 105.1617 109.5494 108.3306 111.3486 112.0089 110.2587 111.5017 111.2393 109.32 110.8898 108.796 104.8445 120.061 110.4985 129.4395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 48 48 48 52 52 52 55 55 55 56 56 9 9 9 10 10 10 25 25 25 7 7 10 10 25 25 7 7 7 9 9 9 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 17 17 17 27 27 27 7 7 7 14 14 14 27 27 27 6 6 6 16 16 16 6 6 13 13 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 15 15 15 19 19 19 32 32 32 13 13 13 19 19 19 32 32 32 13 13 13 15 15 15 32 32 32 1 1 8 8 35 35 11 11 11 42 42 42 43 43 43 2 2 2 18 18 18 47 47 47 20 20 20 49 49 49 50 50 50 3 3 3 21 21 21 51 51 51 22 22 53 53 54 54 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 14 14 14 20 20 20 22 22 22 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 8 16 35 18 21 47 21 23 51 5 23 8 11 26 8 11 26 8 11 26 13 16 13 16 13 16 15 28 29 15 28 29 15 28 29 14 17 27 14 17 27 14 17 27 18 30 31 18 30 31 18 30 31 1 16 35 1 16 35 1 16 35 39 40 41 39 40 41 39 40 41 12 33 34 12 33 34 14 38 14 38 12 36 37 12 36 37 12 36 37 20 42 43 20 42 43 20 42 43 9 33 34 9 33 34 9 33 34 10 36 37 10 36 37 10 36 37 44 45 46 44 45 46 44 45 46 9 38 9 38 9 38 2 21 47 2 21 47 2 21 47 22 49 50 22 49 50 22 49 50 3 23 51 3 23 51 3 23 51 24 53 54 24 53 54 24 53 54 4 5 4 5 4 5 -80.2416 44.3727 162.8639 51.8687 -72.0212 171.6334 -178.5085 61.7252 -58.588 0.9793 -178.6859 -41.7401 -166.7028 75.1322 -164.9063 70.1309 -48.0341 76.4534 -48.5094 -166.6744 -172.3779 11.4019 -49.5585 134.2212 68.4914 -107.7289 177.2787 55.3046 -60.5657 52.7909 -69.1832 174.9465 -64.1758 173.85 57.9797 59.1882 -64.0279 175.6026 -176.3142 60.4697 -59.8998 -58.2844 178.4995 58.13 -164.5852 73.1588 -42.4447 70.4426 -51.8133 -167.4168 -46.7062 -168.9622 75.4343 77.414 -45.7176 -171.7675 -157.1566 79.7119 -46.3381 -39.253 -162.3846 71.5655 68.6489 -171.1184 -51.1281 -54.4452 65.7875 -174.2221 -171.5135 -51.2808 68.7095 49.6577 173.1501 -71.8117 -134.0194 -10.5271 104.5111 1.5539 -178.795 -174.4777 5.1734 -57.2334 64.5025 -179.5202 64.8306 -173.4336 -57.4563 -179.1543 -57.4185 58.5588 -169.963 -47.6385 68.2824 -47.2841 75.0405 -169.0387 67.6162 -170.0592 -54.1384 -50.3358 -174.6854 70.5221 74.1613 -50.1883 -164.9808 -167.8013 67.8491 -46.9434 54.5829 -67.4439 176.7522 -69.4195 168.5537 52.7498 171.9143 49.8875 -65.9164 62.3071 -177.4911 -57.2975 -174.3102 -54.1085 66.0852 -55.6221 64.5797 -175.2267 -105.7347 74.5898 16.3912 -163.2843 142.0458 -37.6297 61.2088 -177.5466 -52.1683 -60.9121 60.3325 -174.2892 -176.9735 -55.7289 69.6494 -163.658 -43.434 72.2054 73.7471 -166.0289 -50.3895 -52.7563 67.4677 -176.8929 60.9959 179.56 -56.4547 -57.7677 60.7965 -175.2183 -174.6269 -56.0628 67.9225 -67.3199 168.3275 53.0166 176.7813 52.4288 -62.8822 51.8109 -72.5417 172.1474 -154.201 26.1742 -29.6522 150.723 85.1551 -94.4698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 108480 LenC2= 17709 LenP2D= 53936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00202 0.00233 0.00302 0.00340 0.00357 0.00368 0.00387 0.00479 0.00532 0.00560 0.00570 0.00614 0.01024 0.01067 0.01136 0.01169 0.01423 0.01627 0.02060 0.02369 0.02544 0.02903 0.03231 0.03398 0.03414 0.03643 0.03821 0.03875 0.03884 0.04030 0.04109 0.04424 0.04513 0.04529 0.04595 0.04626 0.04696 0.04715 0.04767 0.04805 0.04832 0.04902 0.04990 0.05054 0.05114 0.05144 0.05400 0.05426 0.05447 0.05533 0.05547 0.05557 0.05684 0.06049 0.06254 0.06318 0.07259 0.07670 0.07829 0.07923 0.08263 0.08304 0.08379 0.08483 0.08654 0.08853 0.09436 0.09477 0.10716 0.11757 0.12259 0.12372 0.12470 0.13173 0.13355 0.13724 0.14873 0.15462 0.15897 0.15955 0.15999 0.16000 0.16000 0.16010 0.16027 0.16078 0.16247 0.16568 0.16845 0.17071 0.17354 0.17861 0.18486 0.19186 0.19809 0.20172 0.20433 0.21815 0.21820 0.22685 0.23539 0.23678 0.24771 0.26229 0.26665 0.26691 0.27022 0.27520 0.27711 0.28366 0.28531 0.28690 0.28833 0.29001 0.29267 0.29360 0.29512 0.29602 0.30324 0.30866 0.31360 0.31466 0.31530 0.31586 0.31674 0.31817 0.31961 0.32059 0.32146 0.32206 0.32381 0.32478 0.32570 0.32611 0.32737 0.32777 0.32878 0.32914 0.32930 0.32938 0.33045 0.33184 0.33538 0.33968 0.34087 0.34142 0.34222 0.34241 0.34356 0.34801 0.35280 0.38337 0.39748 0.41287 0.48303 0.49834 0.50320 0.52258 0.52486 0.54566 0.93169 RFO step: Lambda=-7.18235873D-08. 1 2 3 0.00118963 0.00000156 0.00000000 0.00000111 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.82834 1.87322 2.80656 1.87630 2.77395 1.88415 2.63180 1.88360 2.37733 2.94998 2.89069 2.95253 2.10747 2.94426 2.93397 2.10735 2.92693 2.92491 2.09302 2.87529 2.57749 2.92017 2.09547 2.08990 2.91918 2.09207 2.09317 2.94354 2.93231 2.92253 2.09711 2.09154 2.10102 2.85482 2.08940 2.09778 2.09366 2.07610 2.08838 2.09077 2.08784 2.91498 2.09947 2.09484 2.09012 2.09009 2.08846 2.91993 2.08290 2.90565 2.09166 2.09963 2.92891 2.10357 2.86165 2.08756 2.09497 1.87669 1.88427 1.86897 1.91427 1.98241 1.94230 1.89367 1.90645 1.87232 1.86142 1.95104 1.93913 1.86579 1.97266 1.85503 1.87316 1.91915 1.98625 1.89021 1.93224 1.84143 1.88809 2.01826 2.14302 2.12161 1.97020 1.89558 1.91221 1.91752 1.90564 1.85941 2.00320 1.92013 1.90601 1.90047 1.87704 1.85044 1.89836 1.94967 1.88032 1.96631 1.88667 1.87951 1.97470 1.92290 1.89032 1.92552 1.88097 1.86535 1.94029 1.93759 1.78669 1.96104 1.90432 1.92607 1.96281 1.90069 1.91551 1.90001 1.91920 1.86275 2.15187 2.08940 2.04184 1.95186 1.92784 1.94782 1.87566 1.88158 1.87575 1.96018 1.93424 1.90277 1.89303 1.91053 1.86036 1.93291 1.93646 1.95036 1.88325 1.87331 1.88481 1.92700 1.90679 1.80760 1.99352 1.92319 1.89633 1.98895 1.87403 1.91509 1.90075 1.90059 1.88146 1.86514 1.93744 1.91598 1.93790 1.91917 1.88840 1.95841 1.94845 1.90312 1.90292 1.87930 1.86819 2.12183 1.96052 2.20080 -1.51554 0.68112 2.73640 1.06888 -1.13743 3.12741 3.12773 1.01223 -1.07477 0.02498 -3.10872 -0.64439 -2.86591 1.37875 -2.80451 1.25716 -0.78137 1.43592 -0.78559 -2.82412 -3.05760 0.10957 -0.87810 2.28907 1.13312 -1.98290 3.10135 0.97041 -1.05417 0.89867 -1.23228 3.02633 -1.11954 3.03270 1.00812 1.02396 -1.15507 3.02786 -3.05591 1.04826 -1.05200 -1.00573 3.09844 0.99818 -3.01014 1.12276 -0.90138 1.06338 -1.08691 -3.11104 -0.97613 -3.12642 1.13263 1.32653 -0.85705 -2.99897 -2.74690 1.35270 -0.78922 -0.70818 -2.89176 1.24950 1.06649 -3.12856 -1.04295 -1.10552 0.98262 3.06823 -3.11525 -1.02711 1.05850 0.92351 3.08802 -1.16057 -2.24332 -0.07880 1.95579 0.04967 -3.10582 -3.06487 0.06283 -0.98548 1.12205 -3.12784 1.13309 -3.04257 -1.00927 -3.11684 -1.00931 1.02399 -3.07052 -0.95018 1.09214 -0.90974 1.21060 -3.03027 1.08806 -3.07479 -1.03246 -0.91764 -3.08073 1.17181 1.26363 -0.89945 -2.93010 -2.95871 1.16139 -0.86926 0.95779 -1.15013 3.09808 -1.21368 2.96158 0.92660 2.99481 0.88688 -1.14810 1.07444 -3.11778 -1.01316 -3.06575 -0.97478 1.12984 -0.98688 1.10408 -3.07448 -1.84669 1.30845 0.33837 -2.78968 2.46799 -0.66006 1.10667 -3.01961 -0.87949 -1.03706 1.11984 -3.02322 -3.06043 -0.90353 1.23660 -2.95477 -0.84818 1.19215 1.16066 -3.01593 -0.97560 -0.99402 1.11257 -3.13029 0.96060 3.07581 -1.11802 -1.13099 0.98422 3.07357 3.10480 -1.06317 1.02618 -1.04705 3.09391 1.03337 -3.11921 1.02175 -1.03879 1.05636 -1.08587 3.13678 -2.78768 0.36223 -0.61993 2.52998 1.40118 -1.73210 -0.00001 -0.00003 0.00004 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 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0.00018 0.00004 -0.00023 0.00004 -0.00005 0.00008 0.00001 -0.00006 0.00003 -0.00001 -0.00007 0.00004 0.00007 -0.00005 -0.00006 0.00007 0.00002 -0.00002 0.00002 0.00007 -0.00001 -0.00009 0.00006 -0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00010 0.00010 0.00001 -0.00005 -0.00010 -0.00007 0.00004 -0.00003 -0.00001 0.00005 -0.00001 -0.00005 0.00007 0.00002 -0.00007 0.00001 0.00005 -0.00008 -0.00016 0.00016 0.00009 0.00005 -0.00001 -0.00013 0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00007 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00009 0.00006 0.00004 0.00007 -0.00007 0.00006 -0.00006 0.00007 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00014 -0.00008 0.00016 -0.00009 0.00006 0.00010 0.00003 -0.00006 0.00003 0.00001 -0.00012 -0.00015 0.00012 -0.00014 -0.00001 0.00004 0.00013 0.00030 -0.00028 0.00033 -0.00013 0.00002 -0.00026 0.00002 -0.00016 0.00014 -0.00247 -0.00240 -0.00244 -0.00064 -0.00079 -0.00075 0.00089 0.00093 0.00078 -0.00006 -0.00010 -0.00031 -0.00023 -0.00037 -0.00026 -0.00018 -0.00032 -0.00030 -0.00021 -0.00036 0.00000 0.00012 0.00003 0.00015 0.00000 0.00012 0.00001 -0.00001 0.00000 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00013 0.00003 0.00014 0.00009 -0.00001 0.00010 0.00012 0.00001 0.00012 0.00020 0.00011 0.00013 0.00029 0.00021 0.00023 0.00035 0.00026 0.00028 0.00038 0.00025 0.00039 0.00042 0.00030 0.00044 0.00035 0.00022 0.00037 0.00157 0.00159 0.00159 0.00150 0.00152 0.00152 0.00152 0.00155 0.00154 -0.00015 -0.00007 -0.00020 -0.00026 -0.00019 -0.00032 0.00032 0.00003 0.00044 0.00015 -0.00002 0.00001 -0.00008 0.00002 0.00005 -0.00004 -0.00003 0.00001 -0.00009 -0.00002 0.00006 0.00002 0.00015 0.00023 0.00019 -0.00001 0.00007 0.00003 0.00022 0.00014 0.00021 0.00029 0.00022 0.00028 0.00021 0.00014 0.00020 -0.00015 -0.00016 -0.00011 -0.00017 -0.00019 -0.00013 -0.00014 -0.00015 -0.00010 0.00065 0.00066 0.00066 0.00072 0.00073 0.00073 0.00071 0.00072 0.00071 -0.00045 -0.00017 -0.00050 -0.00022 -0.00058 -0.00030 -0.00024 -0.00026 -0.00013 -0.00032 -0.00034 -0.00021 -0.00034 -0.00036 -0.00023 -0.00032 -0.00020 -0.00035 -0.00041 -0.00029 -0.00044 -0.00046 -0.00034 -0.00049 -0.00052 -0.00047 -0.00029 -0.00064 -0.00060 -0.00041 -0.00053 -0.00048 -0.00029 0.00093 0.00109 0.00137 0.00104 0.00120 0.00148 0.00091 0.00107 0.00135 -0.00313 -0.00318 -0.00338 -0.00343 -0.00374 -0.00379 2.82838 1.87316 2.80669 1.87626 2.77405 1.88412 2.63183 1.88359 2.37732 2.94997 2.89068 2.95254 2.10746 2.94423 2.93392 2.10735 2.92693 2.92500 2.09300 2.87532 2.57750 2.92020 2.09545 2.08988 2.91925 2.09210 2.09317 2.94352 2.93229 2.92254 2.09712 2.09155 2.10103 2.85474 2.08943 2.09779 2.09366 2.07611 2.08837 2.09076 2.08784 2.91496 2.09946 2.09481 2.09011 2.09008 2.08845 2.91990 2.08288 2.90565 2.09165 2.09962 2.92883 2.10352 2.86161 2.08764 2.09493 1.87687 1.88432 1.86874 1.91431 1.98236 1.94238 1.89368 1.90639 1.87235 1.86140 1.95097 1.93917 1.86586 1.97261 1.85497 1.87323 1.91917 1.98624 1.89023 1.93232 1.84142 1.88800 2.01832 2.14301 2.12156 1.97022 1.89561 1.91221 1.91750 1.90562 1.85939 2.00330 1.92023 1.90602 1.90042 1.87693 1.85037 1.89840 1.94964 1.88032 1.96636 1.88666 1.87947 1.97477 1.92291 1.89025 1.92553 1.88102 1.86527 1.94013 1.93775 1.78678 1.96109 1.90431 1.92594 1.96283 1.90069 1.91551 1.90003 1.91924 1.86268 2.15189 2.08939 2.04182 1.95183 1.92779 1.94774 1.87571 1.88163 1.87582 1.96011 1.93430 1.90271 1.89309 1.91057 1.86033 1.93291 1.93647 1.95035 1.88325 1.87331 1.88481 1.92707 1.90664 1.80752 1.99368 1.92310 1.89639 1.98904 1.87406 1.91503 1.90078 1.90060 1.88135 1.86500 1.93756 1.91584 1.93790 1.91922 1.88853 1.95871 1.94817 1.90345 1.90279 1.87932 1.86794 2.12185 1.96036 2.20094 -1.51802 0.67872 2.73396 1.06824 -1.13822 3.12666 3.12862 1.01315 -1.07399 0.02492 -3.10882 -0.64471 -2.86613 1.37837 -2.80477 1.25699 -0.78169 1.43562 -0.78580 -2.82448 -3.05759 0.10969 -0.87807 2.28921 1.13311 -1.98279 3.10136 0.97040 -1.05417 0.89873 -1.23224 3.02638 -1.11948 3.03274 1.00817 1.02409 -1.15503 3.02801 -3.05581 1.04825 -1.05190 -1.00561 3.09845 0.99830 -3.00995 1.12287 -0.90125 1.06367 -1.08670 -3.11081 -0.97578 -3.12615 1.13292 1.32691 -0.85680 -2.99858 -2.74648 1.35300 -0.78878 -0.70783 -2.89154 1.24987 1.06806 -3.12697 -1.04136 -1.10402 0.98415 3.06976 -3.11373 -1.02556 1.06004 0.92336 3.08795 -1.16078 -2.24358 -0.07899 1.95547 0.04998 -3.10580 -3.06443 0.06298 -0.98550 1.12206 -3.12792 1.13311 -3.04252 -1.00931 -3.11686 -1.00930 1.02390 -3.07053 -0.95012 1.09217 -0.90959 1.21082 -3.03008 1.08805 -3.07472 -1.03244 -0.91742 -3.08058 1.17202 1.26393 -0.89923 -2.92982 -2.95850 1.16153 -0.86906 0.95764 -1.15029 3.09797 -1.21385 2.96139 0.92647 2.99467 0.88673 -1.14820 1.07510 -3.11711 -1.01250 -3.06502 -0.97405 1.13056 -0.98617 1.10480 -3.07377 -1.84714 1.30827 0.33787 -2.78990 2.46741 -0.66035 1.10643 -3.01987 -0.87962 -1.03738 1.11950 -3.02343 -3.06077 -0.90389 1.23637 -2.95509 -0.84838 1.19180 1.16025 -3.01622 -0.97605 -0.99448 1.11223 -3.13078 0.96009 3.07534 -1.11830 -1.13163 0.98362 3.07317 3.10428 -1.06365 1.02589 -1.04612 3.09500 1.03474 -3.11817 1.02295 -1.03731 1.05727 -1.08480 3.13812 -2.79081 0.35905 -0.62331 2.52655 1.39743 -1.73589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.009015 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.482486e-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 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 14 48 20 52 22 55 24 56 24 7 9 10 25 8 11 26 14 17 27 13 16 15 28 29 18 30 31 13 15 19 32 33 34 16 35 36 37 38 39 40 41 20 42 43 44 45 46 21 47 22 49 50 23 51 24 53 54 1.4967 0.9913 1.4852 0.9929 1.4679 0.997 1.3927 0.9968 1.258 1.5611 1.5297 1.5624 1.1152 1.558 1.5526 1.1152 1.5489 1.5478 1.1076 1.5215 1.3639 1.5453 1.1089 1.1059 1.5448 1.1071 1.1077 1.5577 1.5517 1.5465 1.1097 1.1068 1.1118 1.5107 1.1057 1.1101 1.1079 1.0986 1.1051 1.1064 1.1048 1.5425 1.111 1.1085 1.106 1.106 1.1052 1.5452 1.1022 1.5376 1.1069 1.1111 1.5499 1.1132 1.5143 1.1047 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 14 20 22 24 7 7 7 9 9 10 6 6 6 8 8 11 7 7 7 14 14 17 6 6 13 6 6 6 15 15 28 7 7 7 18 18 30 13 13 13 15 15 19 9 9 9 12 12 33 1 1 1 8 8 16 10 10 10 12 12 36 9 9 14 8 8 8 39 39 40 11 11 11 20 20 42 12 12 12 44 44 45 2 2 2 18 18 21 20 20 20 22 22 49 3 3 3 21 21 23 22 22 22 24 24 53 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 48 52 55 56 9 10 25 10 25 25 8 11 26 11 26 26 14 17 27 17 27 27 13 16 16 15 28 29 28 29 29 18 30 31 30 31 31 15 19 32 19 32 32 12 33 34 33 34 34 8 16 35 16 35 35 12 36 37 36 37 37 14 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 18 21 47 21 47 47 22 49 50 49 50 50 21 23 51 23 51 51 24 53 54 53 54 54 5 23 23 107.5262 107.9609 107.0842 109.6794 113.5837 111.2855 108.4991 109.2316 107.276 106.6514 111.7863 111.1038 106.9018 113.0249 106.2854 107.324 109.9594 113.8039 108.301 110.7094 105.5063 108.1794 115.6379 122.7861 121.5594 112.8839 108.6088 109.5617 109.8657 109.1852 106.5366 114.7751 110.0154 109.2062 108.8889 107.5464 106.0226 108.7678 111.7081 107.7346 112.6613 108.0982 107.6882 113.1421 110.1739 108.3075 110.3243 107.7715 106.8767 111.1704 111.0157 102.3699 112.3594 109.1097 110.3558 112.4607 108.9017 109.7509 108.8624 109.9619 106.7278 123.2931 119.7136 116.9887 111.8331 110.4573 111.602 107.4671 107.8068 107.4723 112.31 110.8237 109.0209 108.4624 109.4653 106.5907 110.7475 110.9509 111.7475 107.9025 107.3326 107.9918 110.4091 109.2509 103.5677 114.2203 110.1904 108.6516 113.9582 107.374 109.7265 108.9049 108.896 107.7999 106.8648 111.0074 109.7777 111.0337 109.9605 108.1974 112.2085 111.6381 109.0406 109.0293 107.676 107.0397 121.5721 112.3298 126.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 48 48 48 52 52 52 55 55 55 56 56 9 9 9 10 10 10 25 25 25 7 7 10 10 25 25 7 7 7 9 9 9 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 17 17 17 27 27 27 7 7 7 14 14 14 27 27 27 6 6 6 16 16 16 6 6 13 13 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 15 15 15 19 19 19 32 32 32 13 13 13 19 19 19 32 32 32 13 13 13 15 15 15 32 32 32 1 1 8 8 35 35 11 11 11 42 42 42 43 43 43 2 2 2 18 18 18 47 47 47 20 20 20 49 49 49 50 50 50 3 3 3 21 21 21 51 51 51 22 22 53 53 54 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 14 14 14 20 20 20 22 22 22 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 8 16 35 18 21 47 21 23 51 5 23 8 11 26 8 11 26 8 11 26 13 16 13 16 13 16 15 28 29 15 28 29 15 28 29 14 17 27 14 17 27 14 17 27 18 30 31 18 30 31 18 30 31 1 16 35 1 16 35 1 16 35 39 40 41 39 40 41 39 40 41 12 33 34 12 33 34 14 38 14 38 12 36 37 12 36 37 12 36 37 20 42 43 20 42 43 20 42 43 9 33 34 9 33 34 9 33 34 10 36 37 10 36 37 10 36 37 44 45 46 44 45 46 44 45 46 9 38 9 38 9 38 2 21 47 2 21 47 2 21 47 22 49 50 22 49 50 22 49 50 3 23 51 3 23 51 3 23 51 24 53 54 24 53 54 24 53 54 4 5 4 5 4 -86.8343 39.0253 156.7839 61.2425 -65.1698 179.1874 179.2055 57.9963 -61.5799 1.4313 -178.1166 -36.9209 -164.2043 78.9965 -160.6864 72.0302 -44.769 82.2723 -45.0111 -161.8103 -175.1874 6.2778 -50.3114 131.1538 64.9228 -113.612 177.6944 55.6002 -60.3997 51.49 -70.6043 173.3959 -64.1448 173.7609 57.7611 58.6684 -66.1804 173.4838 -175.0905 60.0607 -60.2752 -57.6239 177.5273 57.1915 -172.4684 64.3292 -51.6453 60.9272 -62.2752 -178.2497 -55.9281 -179.1304 64.8951 76.0047 -49.1053 -171.8285 -157.3857 77.5042 -45.2189 -40.5757 -165.6857 71.5912 61.1052 -179.2533 -59.7565 -63.3414 56.3001 175.7969 -178.4906 -58.8491 60.6477 52.9131 176.9308 -66.496 -128.5325 -4.5148 112.0584 2.8458 -177.9505 -175.6039 3.5997 -56.4639 64.2886 -179.2119 64.9213 -174.3263 -57.8267 -178.5816 -57.8291 58.6704 -175.9276 -54.4414 62.5751 -52.1242 69.362 -173.6215 62.3415 -176.1723 -59.1558 -52.5771 -176.5125 67.1397 72.4007 -51.5348 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 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0.02132 0.00404 -0.00795 -0.01019 0.01272 -0.01724 0.02155 -0.01036 0.01163 -0.00038 -0.00242 -0.00262 -0.01555 -0.00441 -0.02526 -0.00211 -0.00201 0.00465 0.00658 -0.04713 -0.02674 -0.01007 0.03945 -0.03264 0.00048 -0.02086 -0.01519 0.00029 0.05268 -0.00504 -0.00544 0.00294 0.03815 0.01134 0.00171 -0.01381 -0.01821 -0.00019 -0.02205 -0.00563 -0.01695 0.00608 0.01586 0.00228 -0.01136 -0.02208 -0.03213 0.00700 0.00138 -0.00323 0.02869 0.01410 0.00134 -0.02643 0.01885 -0.00357 0.03056 0.01036 -0.00525 -0.00726 0.01472 -0.02708 -0.04136 0.02160 0.03765 -0.01488 0.01789 0.01545 0.01263 -0.06166 0.01975 0.00651 0.08313 0.02385 0.04121 -0.04992 -0.14859 0.03188 -0.05446 -0.01895 0.00172 -0.01538 0.03081 0.01070 0.00466 0.04297 0.05399 0.01697 0.11715 0.16301 -0.07161 -0.15072 -0.02374 -0.05810 0.07017 -0.07257 -0.06502 0.06509 0.15567 -0.01124 -0.14330 -0.04393 -0.34296 -0.09003 0.18167 -0.03776 -0.28570 0.07568 0.00286 0.07257 -0.09396 0.40235 0.16403 -0.12282 0.00341 0.48445 -0.28042 -0.11360 -0.00071 0.03692 -0.01931 0.11917 -0.08777 0.09504 0.30225 0.28122 -0.42402 -0.07174 0.16394 0.44015 -0.25578 -0.22984 -0.09366 -0.00023 0.03394 -0.28739 0.05613 0.20162 -0.12664 0.01838 -0.07840 -0.10632 0.13054 -0.12632 0.05618 -0.00845 0.00387 0.00882 0.05486 0.04254 0.10137 0.02772 0.00135 -0.00809 0.02876 -0.00852 0.01410 -0.02674 -0.00296 -0.00060 -0.01564 -0.04730 0.06325 -0.04901 0.00919 -0.45144 -0.02516 -0.44511 -0.11151 -0.05085 -0.00089 -0.01158 0.00281 0.00395 0.00072 -0.00141 0.00076 0.00023 0.00117 0.00051 -0.00017 -0.00020 0.00016 -0.00042 0.00024 -0.00036 -0.00029 0.00055 0.00040 -0.00025 -0.02364 -0.01209 0.01147 0.00125 0.00180 0.00038 -0.00007 -0.00002 0.00006 -0.00001 -0.00087 0.00021 0.00031 0.00001 0.00133 0.00004 0.00003 0.00000 0.00006 0.00009 0.00000 0.00002 0.00004 0.00000 0.00002 0.00003 0.00003 0.00000 0.00002 0.01035 -0.00570 -0.00145 0.00077 0.00010 -0.00051 0.00512 -0.02023 0.01067 0.01456 -0.00239 0.01793 -0.01555 0.01120 -0.04298 0.03864 -0.04732 0.04558 -0.04113 -0.01014 0.01966 0.00317 -0.01131 0.00297 -0.04632 -0.00339 -0.00359 -0.00530 -0.00906 -0.01020 -0.02860 -0.02068 -0.00795 -0.01619 0.01990 0.02886 -0.01532 -0.01082 0.00705 0.00240 0.02223 -0.04018 -0.02833 -0.05227 -0.06966 -0.00372 0.02699 -0.00029 -0.00480 0.01049 -0.01017 -0.00378 -0.00257 -0.00911 0.00891 -0.00736 -0.01878 0.00070 -0.00261 0.00538 0.00022 0.00717 0.00779 -0.02967 -0.00123 0.03080 0.00946 0.03326 -0.00451 -0.00896 -0.00005 1.33683 -0.01160 0.01012 0.12605 -0.00080 0.10959 0.04517 -0.20259 0.13791 0.03145 0.36303 0.24006 -0.02012 -0.18274 0.20301 -0.04961 -0.15303 -0.10505 0.17434 -0.15781 0.20524 -0.06977 0.06043 -0.20311 0.05638 -0.18397 0.06204 0.15161 -0.20437 0.00887 -0.03077 -0.00835 -0.04183 -0.37393 -0.23315 -0.08434 0.37932 -0.31540 -0.15303 -0.12834 -0.14687 -0.08463 0.21590 0.06185 -0.02662 -0.02887 0.16710 0.15203 0.03453 -0.13866 -0.11343 0.02509 -0.21790 -0.12278 -0.16797 -0.03351 0.07094 -0.04804 -0.06813 -0.10747 -0.17135 0.00856 0.01608 -0.00477 0.53390 0.21279 -0.21661 0.00539 0.09465 0.00285 0.14718 -0.07102 -0.26328 0.03835 -0.20506 -0.06532 -0.06252 0.17034 0.23075 -0.10560 0.01765 0.10203 -0.08185 -0.19975 -0.02496 0.06983 0.09935 0.00417 0.04595 -0.01039 -0.12477 0.05202 0.16003 0.16511 -0.09016 -0.09024 -0.06123 0.02106 -0.04071 0.02468 0.01404 0.01048 0.06860 -0.04213 0.09454 0.00888 0.02731 0.00103 0.07763 -0.01795 0.03456 -0.05997 -0.06355 -0.02147 0.08896 0.10261 0.89542 0.17429 -0.51745 -0.05156 0.82618 0.32863 0.03612 -0.19440 0.27177 -1.07262 -0.33609 0.31801 -0.04381 -0.93457 0.48095 0.33777 -0.15796 -0.48936 -0.20088 -0.29664 -0.09975 0.05121 -0.07577 -0.09768 0.09424 -0.06963 -0.00770 -0.11579 -0.04970 -0.03549 -0.10789 0.01098 -0.05240 -0.24081 0.10602 0.11301 -0.14184 0.03604 -0.08887 -0.10348 0.19080 -0.10980 0.02181 -0.11405 0.04200 0.15238 -0.10320 -0.08149 0.17962 0.08141 0.17176 -0.18378 -0.29025 -0.30394 0.09952 0.07042 0.11660 0.08867 -0.02362 0.12216 -0.15270 0.04406 0.03699 0.18003 -0.00270 0.28917 0.14860 0.05718 0.00628 0.01284 -0.01126 -0.04370 -0.00937 0.01674 -0.00715 -0.00722 -0.03184 -0.04762 -0.01955 -0.00172 0.00885 -0.01132 0.00121 -0.00218 -0.00105 0.00051 0.00127 -0.00117 -0.00408 -0.00128 0.00292 -0.00188 -0.00414 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.5135 -1.4381 -1.0484 1.8523 -125.5701 -164.4325 -145.0846 -16.9014 1.0060 4.1531 19.4590 -19.4034 -0.0555 -16.9014 1.0060 4.1531 143.6076 -33.4195 23.5783 10.0302 -62.5211 -45.8533 23.0356 -23.1091 -45.2205 16.1329 -12070.1575 -1713.4839 -2448.6015 -632.6689 -176.5554 -486.2630 85.7383 305.9370 32.6418 -2474.2793 -2535.7925 -689.0848 217.4689 16.8754 -194.6003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:19,17,15,18,10,11,13,16,21,23,12,8,9,20,22,7,6,14,24,2,3,1,4,5/CRV:8.3,13.3,19.3,24.1/rA:56OOOOO1CCCC3CCCCCCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;;s9s12;s1s8;s10s12;s9s14;s8;s11;s12;s2s18;s20;s3s21;s22;s4s5s23;s6;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s1;s21;s21;s22;s2;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3666139 0.0834680 0.0804881 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= 290 291 291 291 291 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 108480 LenC2= 17594 LenP2D= 53520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.44D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 290 290 290 290 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1117.25947574098 -1117.35782792678 -0.098352185803 -1117.78147312814 -0.423645201365 -1117.54504400821 0.236429119931 -1117.86001083644 -0.314966828222 -1117.87627341282 -0.016262576388 -1117.87709784410 -0.000824431272 -1117.87716579307 -0.000067948970 -1117.87716983045 -0.000004037388 -1117.87756082652 -0.000390996066 -1117.87756852475 -0.000007698231 -1117.87756700874 0.000001516012 -1117.87756877284 -0.000001764097 -1117.87756883011 -0.000000057275 -1117.87756883279 -0.000000002683 -1117.87756883334 -0.000000000550 -1117.87756883334 0.000000000009 -1117.87756883 17 1.113257897234e+03 -6.952212812061e+03 2.549864369291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02042744e-01 -5.65801092e-01 -4.12466295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010636666 -0.031534051 0.000597355 -0.007841972 0.026070907 0.015493589 -0.001878970 0.023018651 -0.013561325 0.019636703 -0.020091060 0.008819295 -0.028102767 0.028607275 -0.059194179 0.006202675 -0.001715243 0.004679666 -0.002571854 0.002608746 0.000957332 0.000859833 -0.004598780 0.005511018 -0.006250957 0.012237082 -0.008414048 0.002673750 0.005411998 -0.003386466 -0.002051042 0.001091575 -0.002476618 -0.010347342 0.007407255 -0.004235556 -0.010119122 0.000365704 0.000702954 0.007446487 0.007195102 0.010328658 -0.001460345 0.005091833 -0.005412987 0.003971689 -0.012881737 0.015858536 0.001566448 0.006113564 0.001041871 0.000216068 0.003966400 -0.006283774 0.000782244 -0.002028177 -0.000534197 0.008904487 -0.004630208 -0.008534485 0.001687740 0.005124870 -0.002870783 0.007439790 -0.006696691 0.005247322 -0.004804425 0.001352630 0.016917632 0.021413955 -0.020095028 0.042742015 0.001538975 -0.001497523 -0.003926290 -0.001102675 0.003133495 0.000626475 -0.008732141 0.000414791 -0.000431622 0.000216736 -0.001332452 0.001233216 -0.002269698 -0.000523651 -0.000577109 0.001445458 -0.002431849 -0.003289989 0.002704620 -0.001690924 0.000977592 0.004571175 -0.002714719 0.001173589 0.001528262 -0.000636848 0.000859448 0.000879050 0.002524498 -0.001149410 -0.000251909 0.007151618 -0.003709674 0.000213720 0.001084978 0.002390654 -0.000488842 -0.000263020 -0.001592027 -0.008032788 -0.001820108 -0.001584929 -0.005686634 0.001906185 -0.000622077 0.000146588 -0.003725143 0.005556832 0.002172143 0.003554979 0.002860949 0.003087338 0.001395119 0.002676532 -0.000903280 0.000230576 -0.001522909 -0.005776140 -0.003746892 0.001255095 0.000677558 0.002250022 -0.007017653 0.004313256 -0.003662606 0.001687920 0.001955938 -0.011915650 0.001451578 -0.001166073 0.002617390 -0.011897855 -0.000945253 -0.002134485 -0.004961494 -0.002966305 -0.004492982 0.000979406 0.001960869 -0.003818476 0.005631815 -0.000408292 -0.010754386 0.009674680 0.000060134 0.000227029 -0.006166221 -0.004738803 -0.001384482 -0.003527814 0.000928427 -0.002682319 -0.001236379 -0.002941155 0.003345216 0.000184845 0.059194179 0.009444275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.89578708722 -1117.89582840389 -0.000041316671 -1117.89582763014 0.000000773748 -1117.89582886335 -0.000001233205 -1117.89582889608 -0.000000032733 -1117.89582893453 -0.000000038455 -1117.89582893654 -0.000000002002 -1117.89582893657 -0.000000000032 -1117.89582893656 0.000000000005 -1117.89582894 9 1.112293211583e+03 -6.904550605775e+03 2.526678354084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832836 -18.791446 -18.751715 -18.750925 -18.744319 -10.062156 -9.964987 -9.940859 -9.938045 -9.931751 -9.906889 -9.901794 -9.901294 -9.899710 -9.895986 -9.892859 -9.892040 -9.890982 -9.890789 -9.889310 -9.888033 -9.882780 -9.879013 -9.877743 -1.040549 -0.959928 -0.923808 -0.916374 -0.907584 -0.773197 -0.739717 -0.735409 -0.711232 -0.694322 -0.683850 -0.670322 -0.638732 -0.623220 -0.605851 -0.590797 -0.570536 -0.556192 -0.544969 -0.535438 -0.523064 -0.506524 -0.476647 -0.471616 -0.464941 -0.455213 -0.438502 -0.437466 -0.428408 -0.426591 -0.420549 -0.417331 -0.399596 -0.394318 -0.393897 -0.389606 -0.380241 -0.370363 -0.369831 -0.362280 -0.357596 -0.356707 -0.351141 -0.347505 -0.340303 -0.335464 -0.332819 -0.324299 -0.321548 -0.317710 -0.310671 -0.303145 -0.298917 -0.295805 -0.292493 -0.287508 -0.284653 -0.280063 -0.276943 -0.274006 -0.271137 -0.260542 -0.253559 -0.249177 -0.242167 -0.219617 -0.213803 -0.211440 -0.199487 -0.073855 -0.025352 0.021135 0.041630 0.054468 0.061758 0.077244 0.084522 0.086406 0.092540 0.095624 0.101309 0.105052 0.110595 0.112775 0.120247 0.121532 0.125905 0.126449 0.129232 0.132607 0.138976 0.141159 0.143526 0.147772 0.150890 0.153879 0.158405 0.162134 0.164855 0.168959 0.172362 0.173562 0.176566 0.179499 0.184030 0.187503 0.190258 0.196479 0.199988 0.201880 0.205074 0.205612 0.214182 0.216544 0.221973 0.224902 0.229134 0.236096 0.238549 0.242658 0.247083 0.250567 0.254972 0.261398 0.265244 0.274052 0.279454 0.280611 0.290139 0.302132 0.304502 0.313614 0.322840 0.328494 0.333689 0.338458 0.340596 0.344086 0.349446 0.354824 0.365043 0.366349 0.377538 0.379402 0.390081 0.392866 0.397325 0.402089 0.409013 0.412441 0.421817 0.428741 0.438670 0.443482 0.446483 0.453488 0.457111 0.459776 0.464808 0.467022 0.476142 0.480587 0.496560 0.500867 0.507051 0.516945 0.520721 0.527473 0.550860 0.552999 0.558940 0.563382 0.569102 0.579702 0.590916 0.594125 0.601110 0.606707 0.626431 0.631196 0.645340 0.655919 0.663836 0.679275 0.689455 0.711269 0.736113 0.740087 0.757282 0.765794 0.781220 0.797130 0.808840 0.810379 0.826574 0.849213 0.857369 0.867094 0.868517 0.873802 0.883723 0.894242 0.901759 0.921119 0.932582 0.935446 0.946368 0.962215 0.970754 0.990428 0.991888 0.995623 1.012223 1.022402 1.028671 1.032321 1.037754 1.050385 1.058070 1.062807 1.071113 1.080460 1.087658 1.094828 1.110303 1.117067 1.127659 1.133354 1.140806 1.143828 1.153044 1.166705 1.177890 1.200439 1.205386 1.215045 1.246851 1.270547 1.279730 1.299946 1.312179 1.326568 1.339753 1.350798 1.391572 1.411449 1.441891 1.448074 1.475663 1.523148 1.539956 1.643465 1.670422 1.703922 1.717334 1.762901 22.361187 22.415316 22.495143 22.533848 22.559991 22.564235 22.617249 22.625822 22.637111 22.644732 22.655287 22.663164 22.682402 22.684498 22.696149 22.706183 22.722927 22.754780 22.768932 41.428795 41.500361 41.521615 41.530511 41.532984 29.115904 29.117271 29.118327 29.118548 29.118493 15.957801 15.960837 15.959898 15.959235 15.954610 15.955412 15.957051 15.959673 15.955567 15.957846 15.956337 15.957437 15.956594 15.957287 15.957710 15.954293 15.956726 15.957023 15.956670 2.509399 2.819867 2.512837 2.525330 2.505023 1.354948 1.540192 1.409064 1.506921 1.508695 1.437854 1.472122 1.547406 1.435037 1.622083 1.532168 1.602341 1.548209 1.455162 1.328376 1.450253 1.325607 1.304048 1.320701 1.734661 1.240165 1.549729 1.560366 1.452035 1.441827 1.341981 1.092294 1.202789 1.309280 1.175941 1.076786 1.498085 1.182640 1.341608 1.219884 1.475703 1.381166 1.644750 1.497648 1.216100 1.203916 1.289484 1.183204 1.273773 1.319698 1.307975 1.232427 2.358015 1.341639 1.481987 1.823943 1.296434 1.380377 1.311369 1.792201 1.398625 1.938666 1.469256 2.229439 1.480341 2.229611 1.982917 1.926432 1.909250 2.281792 1.524414 1.580248 1.367269 1.254453 1.660697 1.542087 1.153692 1.228721 1.181092 1.465303 1.228285 1.251080 1.210720 1.133487 1.256631 1.163725 1.491796 1.697978 1.199730 1.172863 1.228659 1.278719 1.360468 1.474025 1.188889 1.314201 1.340032 1.356374 1.481971 1.732464 1.296126 1.487015 1.306712 1.402265 1.432942 1.483909 1.587104 1.407362 1.373114 1.323075 1.388363 1.246276 1.402127 1.307193 1.482978 1.447014 1.549602 1.490611 1.407254 1.484352 1.518271 1.553349 1.618260 1.518840 1.724377 1.474247 1.511818 1.716869 1.612392 1.539849 1.544401 1.787071 1.599276 1.509907 1.831801 1.733361 1.677875 1.679382 1.662718 1.896223 1.730437 1.888952 2.094243 1.847072 1.989932 1.881929 1.891788 1.865759 2.033065 2.156391 1.968031 2.207587 2.250309 1.793381 1.999491 2.400980 2.558327 2.354308 2.163525 2.137665 2.152893 2.523504 1.983374 2.266032 2.178080 1.840198 2.184009 2.129294 1.880632 2.401797 2.251935 2.154291 2.160634 2.186679 2.224634 1.917039 2.137923 2.206043 2.515631 2.229799 2.066187 2.191637 2.309762 2.254531 2.112193 2.284154 2.415229 2.481314 2.061027 2.502594 2.434645 2.617077 2.592570 2.348074 2.544609 2.838135 2.732878 2.829337 2.839057 2.756261 3.095750 2.943731 2.950626 2.757309 2.854843 2.729706 2.899457 2.904298 2.891820 2.944808 2.783695 2.956709 2.971243 2.944548 2.851147 2.988150 2.771254 2.930107 2.930973 2.778075 2.931421 2.700184 2.767118 2.837972 2.713113 2.731348 2.825000 2.697688 2.728566 2.722056 2.750379 2.820589 2.723747 2.737054 2.792750 2.759378 2.863692 2.767821 2.759483 2.815765 2.881624 2.783989 2.804827 2.836537 2.856430 3.002078 2.962936 3.085215 3.128456 3.081405 4.785125 3.202056 5.145815 4.976339 4.731461 4.791431 57.406522 57.416239 57.412868 57.418712 57.412168 57.404640 57.412444 57.402004 57.389860 57.404582 57.396235 57.393135 57.378740 57.368875 57.383160 57.397432 57.393050 57.395922 57.390853 105.855007 105.844953 105.848227 105.847581 105.847800 1.112293211583D+03 PT9515.300S Thu Nov 2 06:09:06 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13230 0.85949 0.94300 0.89720 1.28692 1.14772 1.02545 0.51137 0.41124 0.22098 1.13228 0.85952 0.94227 0.89881 1.34071 1.14911 0.97683 0.53305 0.39474 0.20197 1.13228 0.85954 0.93845 0.91575 1.32463 1.09960 1.03884 0.51766 0.37872 0.25653 1.13232 0.85941 0.95262 0.87565 1.14571 1.15211 1.16602 0.37128 0.37774 0.37599 1.13244 0.85925 0.97189 0.83350 1.15093 1.15069 1.11383 0.39932 0.39685 0.21903 1.17427 0.81391 0.71696 0.63476 0.87008 0.89485 0.87446 0.02086 0.12202 0.09033 1.17432 0.81396 0.71622 0.61273 0.86492 0.87407 0.87936 0.01823 0.09818 0.02901 1.17431 0.81401 0.71944 0.60297 0.88801 0.87580 0.85915 0.12628 0.03503 0.00476 1.17441 0.81386 0.75390 0.37702 0.88898 0.86540 0.82034 -0.19116 -0.06459 0.06839 1.17427 0.81413 0.72126 0.63484 0.89129 0.91641 0.85897 0.14709 0.23114 0.09265 1.17424 0.81409 0.71754 0.66556 0.85829 0.88470 0.92993 0.06202 0.13370 0.20814 1.17433 0.81416 0.72284 0.56966 0.89144 0.86688 0.85387 0.09895 0.01687 0.01574 1.17424 0.81411 0.72025 0.69775 0.88572 0.92189 0.87832 0.15725 0.28375 0.11550 1.17442 0.81396 0.74175 0.59932 0.86949 0.79157 0.89937 0.00483 0.06573 0.19535 1.17428 0.81418 0.72141 0.64062 0.86156 0.89123 0.91269 0.06587 0.15867 0.21515 1.17434 0.81397 0.74102 0.58108 0.90131 0.89678 0.83509 0.20786 0.18973 0.18746 1.17419 0.81429 0.72185 0.70553 0.92474 0.90669 0.89944 0.24398 0.19638 0.20440 1.17427 0.81413 0.72281 0.62892 0.87571 0.88320 0.91552 0.06705 0.14106 0.28099 1.17422 0.81431 0.72606 0.68536 0.92424 0.89044 0.90873 0.24055 0.17024 0.21721 1.17443 0.81402 0.74013 0.55383 0.88060 0.89139 0.77643 0.01268 0.18334 0.04428 1.17428 0.81406 0.72610 0.64215 0.88918 0.91777 0.86837 0.12282 0.17775 0.15304 1.17443 0.81414 0.74381 0.53718 0.89031 0.79074 0.86844 0.09210 0.03621 0.11091 1.17421 0.81414 0.72650 0.64352 0.89397 0.93944 0.87019 0.11398 0.22463 0.12326 1.17462 0.81389 0.81190 0.20884 0.76518 0.76000 0.93390 0.10842 0.11971 0.11793 0.50991 0.25767 0.51477 0.30018 0.51279 0.27220 0.51540 0.27016 0.51624 0.27186 0.51108 0.26793 0.51627 0.27478 0.51502 0.28455 0.51378 0.26729 0.51156 0.26897 0.51513 0.26647 0.51567 0.28009 0.51543 0.27700 0.52024 0.23567 0.51492 0.24949 0.51523 0.26378 0.51555 0.26246 0.51514 0.27630 0.51505 0.27076 0.51536 0.26572 0.51593 0.26398 0.51579 0.26154 0.50927 0.22059 0.49534 0.17380 0.50564 0.25417 0.51502 0.29052 0.51656 0.26726 0.49758 0.18112 0.50306 0.24417 0.49742 0.23407 0.47734 0.15368 0.47013 0.15125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.435661 -0.429291 -0.462005 -0.408853 -0.227726 -0.212494 -0.081004 -0.099752 0.493451 -0.482054 -0.448230 -0.024737 -0.648776 -0.155809 -0.455664 -0.528649 -0.791477 -0.503660 -0.751373 -0.071127 -0.485508 -0.058272 -0.523831 0.185612 0.232416 0.185057 0.215008 0.214446 0.211896 0.220993 0.208953 0.200434 0.218928 0.219478 0.218392 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13240 0.85940 0.94876 0.91551 1.28774 1.13788 0.99543 0.52581 0.42952 0.21911 1.13239 0.85943 0.94785 0.91862 1.33765 1.13181 0.95762 0.54031 0.40570 0.20564 1.13234 0.85948 0.94137 0.92933 1.30902 1.14706 0.98465 0.51807 0.42357 0.22657 1.13238 0.85935 0.95651 0.88765 1.10499 1.17266 1.16628 0.33333 0.40815 0.38044 1.13253 0.85919 0.97398 0.86128 1.17194 1.12056 1.08559 0.40677 0.41435 0.23630 1.17431 0.81393 0.71689 0.64340 0.86442 0.89431 0.86663 0.01512 0.11569 0.10121 1.17433 0.81397 0.71653 0.62120 0.85703 0.87259 0.88059 0.02097 0.07683 0.02603 1.17432 0.81403 0.71951 0.61023 0.89490 0.87051 0.85314 0.12408 0.04319 0.00398 1.17447 0.81388 0.75332 0.41035 0.88504 0.86912 0.79222 -0.18403 -0.08651 0.09696 1.17430 0.81414 0.72162 0.63892 0.88624 0.91506 0.85229 0.14733 0.22912 0.10177 1.17427 0.81412 0.71913 0.66290 0.85323 0.88557 0.92613 0.06698 0.14123 0.20371 1.17436 0.81416 0.72299 0.57811 0.89221 0.86367 0.84488 0.09854 0.02019 0.01896 1.17427 0.81412 0.72027 0.70317 0.88042 0.92037 0.87327 0.15458 0.27944 0.11796 1.17446 0.81394 0.73998 0.61055 0.86503 0.79847 0.87783 0.02021 0.07168 0.18356 1.17430 0.81419 0.72125 0.64740 0.85476 0.88691 0.91184 0.06474 0.15486 0.21122 1.17438 0.81401 0.74069 0.59282 0.89807 0.89225 0.81868 0.18724 0.17100 0.22339 1.17423 0.81431 0.72087 0.71435 0.92015 0.90456 0.88594 0.24933 0.20235 0.19106 1.17428 0.81415 0.72269 0.63195 0.87098 0.88095 0.91332 0.06634 0.14491 0.25152 1.17426 0.81433 0.72451 0.69539 0.91894 0.88417 0.90108 0.24086 0.16901 0.21222 1.17447 0.81401 0.73927 0.57123 0.87401 0.85825 0.79989 0.01231 0.15235 0.08439 1.17429 0.81409 0.72556 0.63998 0.88674 0.91200 0.87143 0.11128 0.16272 0.16042 1.17446 0.81413 0.74077 0.55229 0.87585 0.85726 0.80196 0.08652 0.10013 0.05019 1.17423 0.81414 0.72764 0.64416 0.89331 0.92919 0.87471 0.10221 0.21163 0.14277 1.17472 0.81391 0.81200 0.24447 0.76509 0.74019 0.90298 0.08698 0.14621 0.11242 0.51175 0.26937 0.51549 0.29985 0.51676 0.25847 0.51460 0.27578 0.51643 0.26861 0.51238 0.26391 0.51585 0.28116 0.51833 0.27938 0.51420 0.26761 0.51092 0.27610 0.51829 0.26628 0.51420 0.28772 0.51427 0.27964 0.51532 0.25241 0.51151 0.25290 0.51090 0.27675 0.51225 0.26424 0.51419 0.28646 0.51382 0.27401 0.51105 0.27536 0.51143 0.27377 0.51210 0.26687 0.51536 0.22092 0.48948 0.18092 0.50901 0.25563 0.51190 0.30222 0.51626 0.27574 0.49177 0.19181 0.50534 0.24036 0.50108 0.22848 0.47279 0.15686 0.47071 0.14578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451566 -0.437000 -0.471447 -0.401726 -0.262481 -0.205912 -0.060068 -0.107891 0.475175 -0.480792 -0.447264 -0.028062 -0.637884 -0.155726 -0.441478 -0.512543 -0.777158 -0.471086 -0.734752 -0.080178 -0.458503 -0.053575 -0.513989 0.201028 0.218880 0.184661 0.224768 0.209618 0.214961 0.223711 0.202990 0.202292 0.218195 0.212981 0.215426 0.198084 0.206088 0.232274 0.235583 0.212355 0.223508 0.199350 0.212170 0.213592 0.214795 0.221032 0.263718 0.329609 0.235360 0.185875 0.207994 0.316418 0.254296 0.270437 0.370350 0.383505 0.00000 4.93085028e-01 -4.37570440e-01 -9.80057656e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2533 -1.1122 -0.2491 1.6940 -117.5415 -165.8644 -144.7018 -16.1368 3.3206 3.7198 25.1611 -23.1618 -1.9993 -16.1368 3.3206 3.7198 184.1286 -27.4566 29.2474 14.5631 -60.0865 -46.9533 18.5659 -18.3818 -36.6144 18.7019 -12231.7035 -1868.8181 -2264.7756 -642.3110 -354.9950 -456.9050 59.7113 228.7413 9.0913 -2521.5062 -2611.5740 -671.3772 204.4286 -2.2597 -138.1375 0 -1117.8958289 5.932E-9 1.749E-5 18.7066493,-17.2202445,-1.4864048,-11.9972961,2.4687949,2.7655547 C01 [X(C19H32O5)] 0.493085 -0.4375704 -0.0980058 @ 0.000002163 0.000022317 -0.000023973 0.000034887 0.000030626 0.000059645 -0.000009771 -0.000004618 -0.000015976 -0.000001219 0.000001048 -0.000019006 -0.000014519 -0.000014327 0.000049201 -0.000014106 0.000008686 0.000022600 0.000021967 0.000004417 -0.000003923 0.000011972 -0.000022940 -0.000005601 -0.000003647 0.000000297 -0.000004318 -0.000009721 0.000007977 -0.000009371 -0.000032242 -0.000013851 0.000004350 0.000002759 0.000010100 0.000001541 0.000015525 -0.000001936 -0.000011108 -0.000013731 -0.000004290 -0.000022084 -0.000000989 -0.000008100 0.000005884 0.000007150 0.000016547 0.000004199 0.000001477 0.000006051 0.000018713 0.000039382 -0.000006033 0.000001491 -0.000007494 0.000005141 0.000009362 -0.000010773 -0.000046746 -0.000041157 -0.000001194 0.000025295 -0.000048104 0.000049427 -0.000012179 -0.000002835 -0.000046104 -0.000010047 -0.000081659 0.000026388 0.000029899 -0.000047984 0.000011843 -0.000005566 -0.000003704 -0.000003496 -0.000002208 0.000007256 -0.000015713 -0.000004290 0.000000862 0.000001925 0.000001535 0.000000310 0.000002919 -0.000003335 0.000002859 0.000005633 0.000009820 0.000003468 0.000001441 -0.000003064 -0.000004909 0.000002242 -0.000002657 0.000008208 -0.000009783 0.000000916 0.000005626 -0.000008577 -0.000000162 0.000011165 -0.000006012 0.000007010 0.000002645 -0.000001348 0.000005767 -0.000005666 0.000002726 0.000008477 -0.000005280 0.000003485 -0.000016389 0.000002417 -0.000003800 0.000003585 -0.000004223 0.000005370 -0.000009677 -0.000000259 0.000003261 0.000013841 -0.000008225 -0.000003136 -0.000004387 -0.000006149 -0.000000885 0.000022975 -0.000001700 -0.000005058 -0.000000670 -0.000000730 0.000001308 0.000000176 -0.000008160 0.000003100 -0.000002770 0.000003283 -0.000018476 -0.000010613 0.000011735 0.000002512 -0.000014407 0.000030486 0.000000209 -0.000011514 0.000019094 -0.000002658 -0.000004353 0.000009832 -0.000003017 0.000004354 0.000006287 -0.000016798 0.000006096 -0.000028623 -0.000012789 0.000011684 0.000023427 0.000025000 -0.000022741 0.000025904 -0.000012718 -0.000000590 0.000040964 0.000003702 -0.000000174 0.000021911 308.2002999999998 AuxInfo=1/0/N:19,17,15,18,10,11,13,16,21,23,12,8,9,20,22,7,6,14,24,2,3,1,4,5/CRV:8.3,13.3,19.3,24.1/rA:56OOOOO1CCCC3CCCCCCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;;s9s12;s1s8;s10s12;s9s14;s8;s11;s12;s2s18;s20;s3s21;s22;s4s5s23;s6;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s1;s21;s21;s22;s2;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000195046 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H32O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:19,17,15,18,10,11,13,16,21,23,12,8,9,20,22,7,6,14,24,2,3,1,4,5/CRV:8.3,13.3,19.3,24.1/rA:56OOOOO1CCCC3CCCCCCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;;s9s12;s1s8;s10s12;s9s14;s8;s11;s12;s2s18;s20;s3s21;s22;s4s5s23;s6;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s1;s21;s21;s22;s2;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30816.inp" -scrdir="/scratch/" chk=000195046-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 000195046 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000062 0.075598 0.022983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2147.6832029137 304 704 304 93 93 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 56 56 56 1.00e+00 60 F C19H32O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:19,17,15,18,10,11,13,16,21,23,12,8,9,20,22,7,6,14,24,2,3,1,4,5/CRV:8.3,13.3,19.3,24.1/rA:56OOOOO1CCCC3CCCCCCC3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s6;s7;;s9s12;s1s8;s10s12;s9s14;s8;s11;s12;s2s18;s20;s3s21;s22;s4s5s23;s6;s7;s8;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s1;s21;s21;s22;s2;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3666139 0.0834680 0.0804881 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= 108480 LenC2= 17594 LenP2D= 53520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.44D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 290 290 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1117.29917596578 -1117.35496250471 -0.055786538935 -1117.75061242729 -0.395649922584 -1117.43267629055 0.317936136742 -1117.86733268187 -0.434656391318 -1117.89327804133 -0.025945359456 -1117.89531073206 -0.002032690738 -1117.89542934607 -0.000118614006 -1117.89543349206 -0.000004145988 -1117.89575800748 -0.000324515421 -1117.89576400919 -0.000006001712 -1117.89576190945 0.000002099742 -1117.89576457549 -0.000002666037 -1117.89576464322 -0.000000067733 -1117.89576464877 -0.000000005549 -1117.89576464946 -0.000000000696 -1117.89576464945 0.000000000013 -1117.89576464945 0.000000000006 -1117.89576465 18 1.112293552199e+03 -6.904551079464e+03 2.526678559702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 680000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 2.33D+02 5.53D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 4.71D+01 2.50D+00. 168 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.50D-01 4.18D-02. 168 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 3.66D-05 4.89D-04. 79 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.80D-09 4.87D-06. 4 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.14D-13 3.70D-08. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 6.42D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 757 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.655 8.230 211.881 -10.673 -8.705 194.964 331.868 13.657 364.064 -27.117 -29.284 364.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9092.700S Thu Nov 2 06:47:23 2017 -18.83283 -18.79145 -18.75171 -18.75092 -18.74432 -10.06216 -9.96499 -9.94085 -9.93804 -9.93175 -9.90688 -9.90179 -9.90129 -9.89971 -9.89598 -9.89285 -9.89204 -9.89097 -9.89079 -9.88931 -9.88803 -9.88277 -9.87901 -9.87775 -1.04055 -0.95993 -0.92380 -0.91637 -0.90759 -0.77320 -0.73971 -0.73541 -0.71123 -0.69432 -0.68385 -0.67032 -0.63873 -0.62322 -0.60585 -0.59080 -0.57053 -0.55619 -0.54497 -0.53544 -0.52306 -0.50652 -0.47665 -0.47161 -0.46494 -0.45521 -0.43850 -0.43746 -0.42840 -0.42659 -0.42055 -0.41733 -0.39960 -0.39432 -0.39389 -0.38960 -0.38024 -0.37036 -0.36983 -0.36228 -0.35759 -0.35671 -0.35114 -0.34750 -0.34030 -0.33546 -0.33282 -0.32430 -0.32155 -0.31771 -0.31067 -0.30315 -0.29892 -0.29580 -0.29249 -0.28751 -0.28465 -0.28006 -0.27694 -0.27400 -0.27114 -0.26054 -0.25356 -0.24918 -0.24217 -0.21961 -0.21380 -0.21144 -0.19949 -0.07386 -0.02535 0.02114 0.04164 0.05449 0.06176 0.07725 0.08453 0.08642 0.09254 0.09563 0.10131 0.10505 0.11060 0.11278 0.12025 0.12153 0.12591 0.12645 0.12924 0.13261 0.13898 0.14116 0.14353 0.14777 0.15089 0.15388 0.15841 0.16213 0.16486 0.16896 0.17236 0.17356 0.17657 0.17950 0.18404 0.18750 0.19026 0.19648 0.19999 0.20188 0.20508 0.20562 0.21419 0.21655 0.22197 0.22490 0.22914 0.23610 0.23855 0.24266 0.24709 0.25057 0.25497 0.26140 0.26525 0.27406 0.27946 0.28061 0.29015 0.30213 0.30451 0.31362 0.32285 0.32850 0.33369 0.33846 0.34060 0.34409 0.34945 0.35483 0.36505 0.36636 0.37755 0.37941 0.39009 0.39288 0.39733 0.40209 0.40902 0.41245 0.42183 0.42876 0.43868 0.44349 0.44649 0.45350 0.45712 0.45978 0.46482 0.46704 0.47615 0.48059 0.49656 0.50087 0.50706 0.51695 0.52074 0.52748 0.55086 0.55301 0.55895 0.56338 0.56912 0.57971 0.59092 0.59413 0.60111 0.60673 0.62644 0.63120 0.64536 0.65593 0.66384 0.67928 0.68945 0.71128 0.73611 0.74009 0.75727 0.76579 0.78123 0.79713 0.80884 0.81039 0.82658 0.84922 0.85737 0.86710 0.86854 0.87380 0.88372 0.89424 0.90176 0.92112 0.93258 0.93545 0.94637 0.96222 0.97076 0.99043 0.99189 0.99562 1.01224 1.02240 1.02867 1.03232 1.03776 1.05039 1.05807 1.06281 1.07112 1.08047 1.08766 1.09483 1.11031 1.11707 1.12766 1.13336 1.14081 1.14383 1.15304 1.16671 1.17789 1.20044 1.20539 1.21504 1.24686 1.27054 1.27973 1.29995 1.31217 1.32657 1.33976 1.35080 1.39157 1.41145 1.44189 1.44808 1.47567 1.52315 1.53996 1.64346 1.67042 1.70393 1.71734 1.76290 22.36119 22.41532 22.49515 22.53385 22.56000 22.56424 22.61725 22.62582 22.63711 22.64474 22.65529 22.66317 22.68241 22.68450 22.69615 22.70619 22.72293 22.75478 22.76894 41.42879 41.50036 41.52162 41.53052 41.53298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451572 -0.437036 -0.471478 -0.401727 -0.262477 -0.205792 -0.060185 -0.108003 0.475198 -0.480816 -0.447001 -0.027905 -0.637908 -0.155652 -0.441520 -0.512591 -0.777166 -0.471196 -0.734778 -0.079958 -0.458526 -0.053544 -0.513966 0.201035 0.218830 0.184718 0.224815 0.209620 0.214963 0.223654 0.202928 0.202260 0.218196 0.212948 0.215409 0.198073 0.206086 0.232279 0.235573 0.212361 0.223510 0.199346 0.212169 0.213591 0.214783 0.221013 0.263617 0.329620 0.235355 0.185858 0.207981 0.316420 0.254297 0.270432 0.370358 0.383503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C C C C C C C C C C C C C -0.121952 -0.120616 -0.101120 -0.018224 -0.262477 0.013038 0.124533 0.116812 0.475198 -0.056234 -0.020420 0.174354 -0.206764 0.059757 -0.037361 -0.280311 -0.105721 -0.059681 -0.085391 0.183658 -0.037313 0.154437 0.010763 0.201035 0.00000 -4.78363159e-01 7.51059711e-02 4.57958335e-01 2.42655189e+02 8.22987648e+00 2.11881428e+02 -1.06731558e+01 -8.70508980e+00 1.94963656e+02 -8.2766 -1.7222 -0.2829 -0.0010 -0.0007 0.0005 13.7931 19.1316 26.2894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8935 18.7922 26.2868 41.1058 50.9987 55.5361 66.4403 76.1467 79.6113 108.0334 122.1320 132.1144 142.9930 159.7908 177.5929 186.2703 190.8423 235.4206 243.3430 246.9490 261.3310 270.4668 291.4847 296.8799 314.8301 331.4612 336.7165 345.7592 375.3263 378.5929 397.1857 424.3727 445.0273 447.3466 467.5737 483.5078 497.2651 508.6815 527.6179 556.7692 571.3382 592.1163 594.3361 628.0506 655.1925 671.2179 718.4724 742.8873 773.5174 781.9039 809.0455 817.8493 839.7446 845.9166 858.4440 874.2556 876.4843 896.0879 904.3615 922.5837 951.6783 968.5006 971.0814 978.1572 986.6163 994.5204 1018.3479 1024.2132 1035.5507 1045.3134 1046.8045 1062.4626 1069.6454 1077.8651 1081.4612 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