Gaussian 09 GINC-KIMIK2022 CBGUSER 000216112 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.26169999999973 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,24,25,11,13,12,14,22,23,27,28,26,19,7,8,9,6,10,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s2s6;s8;s9;s8;s9;s11;s12;s13;s14;s1;s15s17;s16s18;s4;s4;s22;s23s24;s3s19;s4;s3s27;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10126.inp" -scrdir="/scratch/" chk=000216112.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 000216112 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 R59 R60 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 10 19 10 26 28 22 23 27 6 7 8 9 7 10 29 30 31 11 13 12 14 15 32 16 33 17 34 18 35 20 36 21 37 20 38 21 39 26 40 41 42 43 24 44 45 25 46 47 25 48 49 50 51 52 53 28 54 55 56 57 1.3817 1.4624 1.2056 1.4347 1.4551 1.5018 1.5015 1.497 1.5422 1.5219 1.4986 1.4982 1.5158 1.4892 1.1026 1.089 1.0927 1.4026 1.4019 1.4025 1.4016 1.3972 1.0911 1.3976 1.0884 1.3978 1.0882 1.3966 1.1006 1.3988 1.0902 1.3987 1.0889 1.3986 1.0887 1.3988 1.089 1.5283 1.1047 1.1035 1.0882 1.0882 1.5449 1.105 1.1121 1.5447 1.1112 1.1043 1.5395 1.1022 1.1019 1.1015 1.1023 1.1078 1.1059 1.5341 1.1098 1.1121 1.1025 1.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 26 22 22 23 6 6 7 7 8 5 5 7 7 10 5 5 6 6 30 5 5 11 5 5 12 1 1 2 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 1 1 1 26 26 40 15 15 17 16 16 18 4 4 4 24 24 44 4 4 4 25 25 46 22 22 22 25 25 48 23 23 23 24 24 50 3 3 3 19 19 52 4 4 4 28 28 54 3 3 3 27 27 56 1 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 28 23 27 27 8 9 8 9 9 10 29 10 29 29 30 31 30 31 31 11 13 13 12 14 14 2 6 6 15 32 32 16 33 33 17 34 34 18 35 35 20 36 36 21 37 37 20 38 38 21 39 39 26 40 41 40 41 41 17 42 42 18 43 43 24 44 45 44 45 45 25 46 47 46 47 47 25 48 49 48 49 49 24 50 51 50 51 51 19 52 53 52 53 53 28 54 55 54 55 55 27 56 57 56 57 57 117.9994 113.6593 105.0925 112.4642 112.2451 117.28 120.249 119.8565 119.4275 111.6796 120.0467 117.3269 119.6612 119.0267 111.9876 120.1042 119.2619 118.952 118.7761 110.8227 119.8648 120.109 120.012 119.7055 120.3627 119.914 121.8093 107.2288 130.9546 119.8692 120.2957 119.8343 119.8449 120.0288 120.1263 119.8218 120.0675 120.1101 120.0022 119.9149 120.0816 120.1686 119.6104 120.2208 120.2122 119.8262 119.9615 120.2065 119.8242 119.9692 120.1207 119.867 120.0118 104.2271 107.0268 109.1059 112.5773 113.449 110.0521 119.9213 120.0344 120.0443 119.9052 120.0307 120.0641 108.3323 112.3374 106.5212 112.0529 110.7661 106.6993 108.2655 106.3514 112.2133 110.6842 112.2794 106.8947 105.948 111.1065 110.9739 111.0261 111.5056 106.3659 105.7752 111.148 111.0684 111.5272 110.9719 106.4367 111.5611 102.0279 110.2793 111.169 111.3396 110.1057 106.8319 114.2393 110.6112 110.3768 108.959 105.7691 103.585 109.6236 108.5119 112.3474 113.0394 109.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 10 28 28 28 26 26 26 23 23 23 27 27 27 22 22 22 27 27 27 22 22 22 23 23 23 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 10 10 29 29 5 5 7 7 29 29 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 40 40 40 41 41 41 4 4 4 44 44 44 45 45 45 4 4 4 46 46 46 47 47 47 22 22 22 48 48 48 49 49 49 4 4 4 54 54 54 55 55 55 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 10 10 19 19 19 26 26 26 28 28 28 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 2 6 26 40 41 19 52 53 27 56 57 24 44 45 24 44 45 25 46 47 25 46 47 28 54 55 28 54 55 10 29 10 29 30 31 30 31 11 13 11 13 11 13 12 14 12 14 12 14 30 31 30 31 1 2 1 2 1 2 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 17 42 17 42 18 43 18 43 15 42 15 42 16 43 16 43 3 52 53 3 52 53 3 52 53 25 48 49 25 48 49 25 48 49 24 50 51 24 50 51 24 50 51 23 50 51 23 50 51 23 50 51 3 56 57 3 56 57 3 56 57 6.3781 -174.5029 -166.4676 74.0682 -44.9822 73.755 -167.4814 -50.5179 173.9885 53.8929 -65.6463 24.7563 149.0733 -94.4447 -97.6417 26.6753 143.1572 -25.5247 93.4533 -149.9982 97.015 -144.0071 -27.4586 -90.4801 31.8747 151.0677 151.256 -86.3893 32.8038 -140.8986 0.8926 0.5355 142.3266 2.6853 145.4214 -141.6902 1.0459 60.1235 -121.2496 128.6294 -52.7436 -84.4593 94.1677 125.4373 -56.0968 55.9051 -125.6289 -91.1648 87.3011 140.0413 -0.0722 -3.9355 -144.0489 92.7113 -88.2801 162.7353 -18.2561 -50.9465 128.0621 178.7946 -0.9042 0.1662 -179.5325 -178.8816 0.8242 -0.2566 179.4491 178.7562 -1.2113 0.2832 -179.6842 -178.838 1.5826 -0.3753 -179.9547 0.0403 -179.8395 179.7404 -0.1394 -0.0562 179.845 179.9112 -0.1875 0.141 -179.9615 -179.5646 0.3329 0.2399 -179.5117 179.8186 0.067 -0.156 179.933 179.7231 -0.1879 -0.0795 179.7897 -179.9806 -0.1114 0.065 179.976 -179.8323 0.0787 -0.0124 -179.8817 179.7388 -0.1304 -82.4317 164.4082 41.2432 33.1996 -79.9604 156.8745 159.0106 45.8505 -77.3146 -14.6013 106.0821 -135.7904 -139.0878 -18.4043 99.7231 101.8878 -137.4287 -19.3013 16.5577 137.7639 -103.9326 -99.6422 21.5641 139.8676 140.9918 -97.8019 20.5016 -1.162 -122.1225 119.3911 -121.8976 117.1419 -1.3445 119.6834 -1.2771 -119.7634 -177.5755 -59.3525 65.1843 57.6795 175.9024 -59.5608 -58.0505 60.1724 -175.2908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 22518 LenP2D= 68540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.54D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00193 0.00308 0.00476 0.00510 0.00550 0.00661 0.00749 0.01050 0.01389 0.01542 0.01597 0.01613 0.02006 0.02038 0.02073 0.02080 0.02088 0.02097 0.02102 0.02105 0.02106 0.02109 0.02111 0.02112 0.02113 0.02116 0.02118 0.02119 0.02122 0.02150 0.02229 0.02506 0.02589 0.03216 0.03325 0.03828 0.04066 0.04177 0.04296 0.04523 0.04773 0.04800 0.05007 0.05156 0.05472 0.05549 0.05638 0.05752 0.05802 0.05907 0.06047 0.06167 0.06363 0.06801 0.06954 0.07004 0.08382 0.08536 0.08806 0.09014 0.09581 0.09969 0.10440 0.10973 0.11251 0.11512 0.12081 0.12512 0.12787 0.13630 0.13746 0.14245 0.14553 0.15938 0.15992 0.15997 0.15999 0.16000 0.16000 0.16002 0.16008 0.16042 0.16080 0.16148 0.18407 0.18797 0.19809 0.20768 0.21974 0.21995 0.21997 0.22007 0.22125 0.22392 0.23009 0.23350 0.23524 0.23927 0.24349 0.24665 0.24844 0.25413 0.25712 0.26383 0.26505 0.27062 0.27324 0.28263 0.29112 0.29710 0.30401 0.30774 0.31339 0.32364 0.32410 0.32436 0.32455 0.32543 0.32667 0.32879 0.32916 0.33085 0.33134 0.33205 0.33227 0.33291 0.33339 0.33360 0.33409 0.33443 0.33450 0.33486 0.33517 0.33704 0.33994 0.34524 0.34710 0.34814 0.34928 0.34932 0.34953 0.34988 0.35007 0.35019 0.35022 0.35183 0.37044 0.38584 0.40297 0.41664 0.41687 0.41708 0.41780 0.45259 0.45447 0.45581 0.45814 0.45829 0.45887 0.46095 0.47009 0.50998 0.69013 0.94973 RFO step: Lambda=-1.43744234D-07. 1 2 3 0.00140166 0.00000236 0.00000000 0.00000216 0.00000210 0.00000210 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 R58 R59 R60 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 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 2.65489 2.81479 2.36781 2.76304 2.78619 2.82826 2.81727 2.81811 2.97023 2.88176 2.87249 2.86972 2.90076 2.80874 2.06467 2.06687 2.06811 2.67988 2.67953 2.67473 2.68130 2.67053 2.07323 2.67058 2.07053 2.66866 2.07233 2.66507 2.07157 2.67198 2.07088 2.67001 2.07088 2.67379 2.07109 2.67378 2.07158 2.89133 2.08718 2.09181 2.07091 2.07075 2.97870 2.08654 2.09080 2.95031 2.09402 2.08418 2.95310 2.08599 2.08718 2.08657 2.08888 2.08782 2.10111 2.89987 2.10627 2.08781 2.09613 2.09528 2.03836 2.00155 1.80506 1.97797 1.99877 2.00967 2.09044 2.06532 2.08976 1.98787 2.09226 2.00712 2.08248 2.06207 1.99909 2.06764 2.05721 2.04088 2.00930 2.02011 2.12072 2.08562 2.07575 2.12175 2.08912 2.07146 2.14845 1.91045 2.22406 2.10330 2.09592 2.08396 2.10670 2.08738 2.08910 2.10548 2.08226 2.09544 2.10816 2.08394 2.09105 2.09821 2.08608 2.09888 2.09797 2.09079 2.09441 2.09652 2.09217 2.09450 2.09661 2.09264 2.09394 1.87103 1.90830 1.89552 1.95208 1.93792 1.89798 2.08710 2.09846 2.09762 2.08544 2.09882 2.09893 1.87077 1.92326 1.90305 1.96321 1.92194 1.88122 1.84894 1.89304 1.93404 1.91434 1.98850 1.88322 1.82678 1.94918 1.92796 1.94145 1.94594 1.87377 1.80582 1.96187 1.91974 1.96565 1.92990 1.88091 2.00300 1.82461 1.93052 1.89689 1.90546 1.89952 1.91068 1.97811 1.90446 1.89726 1.90282 1.86901 1.87470 1.93224 1.92231 1.92688 1.92953 1.87874 0.06210 -3.05832 2.96231 0.84293 -1.22569 1.22982 -2.97720 -0.93528 2.81132 0.70632 -1.36945 0.56707 2.70865 -1.51308 -1.60731 0.53427 2.59573 -0.70186 1.35216 -2.86688 1.45894 -2.77023 -0.70609 -1.55091 0.57028 2.65112 2.66698 -1.49501 0.58583 -2.48624 0.00584 -0.01421 2.47787 0.05398 2.63252 -2.51042 0.06812 0.87561 -2.31699 2.05052 -1.14208 -1.63588 1.45471 1.80448 -1.38218 0.58961 -2.59704 -1.99887 1.09766 2.46686 0.00718 -0.10245 -2.56213 2.14097 -0.97828 -2.94290 0.22103 -0.35393 2.81001 3.09279 -0.05180 0.00193 3.14051 -3.09563 0.04274 -0.00372 3.13465 3.10192 -0.04519 0.00495 3.14103 -3.10686 0.02577 -0.00903 3.12359 -0.00028 3.13909 -3.13889 0.00048 0.00076 3.13811 -3.13531 0.00204 0.00388 -3.13867 -3.13447 0.00617 0.00739 -3.13621 -3.12519 0.01438 0.00039 3.13922 -3.13897 -0.00014 -0.00252 3.13799 -3.13986 0.00065 -0.00218 -3.14101 3.14037 0.00154 -0.00153 3.14115 -3.14110 0.00157 -1.35821 2.88976 0.82012 0.73340 -1.30182 2.91173 2.85708 0.82185 -1.24778 -0.21891 1.88355 -2.31554 -2.33550 -0.23303 1.85106 1.84903 -2.33169 -0.24760 0.55828 2.68365 -1.50368 -1.48146 0.64391 2.73976 2.68886 -1.46896 0.62689 -0.19859 -2.32143 1.85629 -2.30620 1.85416 -0.25131 1.88598 -0.23685 -2.34232 2.98599 -1.18882 0.88815 0.81678 2.92516 -1.28106 -1.21503 0.89335 2.97031 -0.00003 0.00004 0.00003 -0.00004 0.00002 0.00004 0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 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-0.00001 0.00000 0.00000 -0.00014 0.00002 -0.00006 -0.00009 -0.00005 0.00003 -0.00004 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00014 0.00005 0.00008 -0.00026 -0.00026 0.00030 0.00023 -0.00002 0.00001 -0.00027 -0.00004 0.00029 -0.00002 0.00023 -0.00030 -0.00004 -0.00011 0.00019 0.00019 -0.00009 0.00014 -0.00016 0.00001 0.00004 -0.00007 0.00003 0.00004 -0.00009 0.00004 -0.00002 0.00009 -0.00008 -0.00002 -0.00006 0.00008 0.00000 -0.00005 0.00005 -0.00001 -0.00003 0.00005 0.00001 -0.00008 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00018 -0.00008 0.00007 0.00010 0.00005 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00019 0.00012 -0.00017 0.00027 -0.00005 -0.00004 -0.00001 -0.00005 0.00012 0.00002 -0.00003 0.00009 -0.00002 0.00007 0.00013 -0.00024 -0.00003 -0.00003 0.00010 -0.00004 -0.00013 0.00016 -0.00005 -0.00005 -0.00002 0.00008 0.00009 -0.00010 0.00001 0.00004 -0.00002 -0.00017 -0.00003 0.00012 0.00007 -0.00003 0.00001 -0.00017 0.00022 0.00001 -0.00004 -0.00053 -0.00047 0.00325 0.00329 0.00324 -0.00010 -0.00003 0.00001 -0.00022 -0.00048 -0.00033 -0.00058 -0.00089 -0.00098 -0.00016 -0.00047 -0.00056 0.00016 0.00027 0.00019 -0.00027 -0.00016 -0.00023 0.00169 0.00167 0.00162 0.00197 0.00195 0.00190 -0.00014 -0.00034 0.00015 -0.00005 -0.00013 -0.00061 0.00048 0.00000 -0.00040 -0.00036 -0.00036 -0.00032 -0.00085 -0.00081 -0.00015 -0.00018 -0.00018 -0.00021 0.00034 0.00031 0.00015 -0.00022 0.00042 0.00006 -0.00212 -0.00206 -0.00203 -0.00197 -0.00213 -0.00207 -0.00002 0.00019 -0.00006 0.00015 -0.00006 -0.00002 -0.00002 0.00003 -0.00011 -0.00014 -0.00007 -0.00010 0.00006 0.00000 0.00003 -0.00003 0.00011 0.00010 -0.00010 -0.00011 0.00004 0.00005 0.00007 0.00008 0.00005 0.00000 0.00000 -0.00005 0.00005 0.00004 0.00011 0.00011 -0.00008 -0.00011 -0.00007 -0.00010 0.00004 0.00004 0.00003 0.00003 0.00001 0.00003 0.00006 0.00008 -0.00008 -0.00009 -0.00008 -0.00008 0.00050 0.00050 0.00049 0.00034 0.00034 0.00033 0.00050 0.00050 0.00049 0.00078 0.00098 0.00097 0.00109 0.00129 0.00129 0.00108 0.00128 0.00128 0.00033 0.00021 0.00018 0.00030 0.00018 0.00015 0.00024 0.00013 0.00009 -0.00066 -0.00069 -0.00065 -0.00076 -0.00079 -0.00075 -0.00065 -0.00068 -0.00064 -0.00064 -0.00052 -0.00042 -0.00062 -0.00049 -0.00040 -0.00076 -0.00063 -0.00053 2.65474 2.81490 2.36781 2.76299 2.78623 2.82840 2.81735 2.81820 2.97001 2.88177 2.87254 2.86969 2.90052 2.80893 2.06469 2.06686 2.06813 2.67979 2.67961 2.67472 2.68131 2.67058 2.07323 2.67058 2.07053 2.66861 2.07233 2.66508 2.07158 2.67192 2.07089 2.67003 2.07088 2.67384 2.07109 2.67377 2.07157 2.89132 2.08717 2.09179 2.07091 2.07075 2.97855 2.08656 2.09074 2.95021 2.09397 2.08421 2.95306 2.08599 2.08718 2.08661 2.08885 2.08781 2.10112 2.89984 2.10630 2.08780 2.09611 2.09529 2.03851 2.00160 1.80514 1.97770 1.99851 2.00997 2.09067 2.06530 2.08977 1.98760 2.09221 2.00741 2.08246 2.06230 1.99878 2.06760 2.05710 2.04107 2.00949 2.02002 2.12086 2.08546 2.07576 2.12180 2.08905 2.07148 2.14850 1.91037 2.22410 2.10328 2.09602 2.08388 2.10668 2.08732 2.08918 2.10548 2.08221 2.09549 2.10815 2.08391 2.09109 2.09823 2.08601 2.09895 2.09797 2.09081 2.09440 2.09650 2.09222 2.09446 2.09660 2.09264 2.09395 1.87085 1.90822 1.89559 1.95218 1.93797 1.89803 2.08711 2.09848 2.09760 2.08546 2.09881 2.09891 1.87080 1.92308 1.90317 1.96304 1.92221 1.88117 1.84889 1.89303 1.93399 1.91446 1.98852 1.88319 1.82686 1.94916 1.92803 1.94158 1.94570 1.87374 1.80579 1.96197 1.91969 1.96552 1.93005 1.88085 2.00295 1.82459 1.93060 1.89698 1.90536 1.89953 1.91072 1.97808 1.90429 1.89723 1.90294 1.86908 1.87467 1.93225 1.92214 1.92711 1.92954 1.87870 0.06157 -3.05878 2.96556 0.84622 -1.22244 1.22972 -2.97723 -0.93527 2.81110 0.70584 -1.36977 0.56648 2.70776 -1.51406 -1.60747 0.53380 2.59517 -0.70170 1.35243 -2.86669 1.45867 -2.77039 -0.70632 -1.54922 0.57195 2.65274 2.66896 -1.49306 0.58773 -2.48638 0.00550 -0.01406 2.47782 0.05385 2.63190 -2.50994 0.06812 0.87521 -2.31735 2.05017 -1.14239 -1.63673 1.45390 1.80433 -1.38236 0.58944 -2.59725 -1.99853 1.09797 2.46701 0.00697 -0.10203 -2.56207 2.13884 -0.98035 -2.94493 0.21906 -0.35606 2.80794 3.09277 -0.05161 0.00187 3.14067 -3.09569 0.04273 -0.00374 3.13468 3.10181 -0.04532 0.00488 3.14092 -3.10680 0.02576 -0.00900 3.12356 -0.00017 3.13919 -3.13899 0.00037 0.00081 3.13816 -3.13524 0.00212 0.00393 -3.13867 -3.13447 0.00612 0.00744 -3.13617 -3.12508 0.01449 0.00031 3.13911 -3.13904 -0.00024 -0.00248 3.13804 -3.13983 0.00069 -0.00217 -3.14097 3.14043 0.00163 -0.00161 3.14106 -3.14118 0.00149 -1.35770 2.89026 0.82062 0.73374 -1.30148 2.91206 2.85757 0.82235 -1.24729 -0.21814 1.88453 -2.31456 -2.33441 -0.23174 1.85235 1.85011 -2.33041 -0.24632 0.55861 2.68386 -1.50351 -1.48116 0.64409 2.73991 2.68910 -1.46884 0.62699 -0.19925 -2.32212 1.85564 -2.30696 1.85336 -0.25206 1.88533 -0.23753 -2.34296 2.98535 -1.18933 0.88773 0.81616 2.92466 -1.28146 -1.21579 0.89272 2.96978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.005459 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.149243e-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 R58 R59 R60 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 10 19 10 26 28 22 23 27 6 7 8 9 7 10 29 30 31 11 13 12 14 15 32 16 33 17 34 18 35 20 36 21 37 20 38 21 39 26 40 41 42 43 24 44 45 25 46 47 25 48 49 50 51 52 53 28 54 55 56 57 1.4049 1.4895 1.253 1.4621 1.4744 1.4966 1.4908 1.4913 1.5718 1.525 1.5201 1.5186 1.535 1.4863 1.0926 1.0937 1.0944 1.4181 1.4179 1.4154 1.4189 1.4132 1.0971 1.4132 1.0957 1.4122 1.0966 1.4103 1.0962 1.4139 1.0959 1.4129 1.0959 1.4149 1.096 1.4149 1.0962 1.53 1.1045 1.1069 1.0959 1.0958 1.5763 1.1041 1.1064 1.5612 1.1081 1.1029 1.5627 1.1039 1.1045 1.1042 1.1054 1.1048 1.1119 1.5345 1.1146 1.1048 1.1092 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 26 22 22 23 6 6 7 7 8 5 5 7 7 10 5 5 6 6 30 5 5 11 5 5 12 1 1 2 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 1 1 1 26 26 40 15 15 17 16 16 18 4 4 4 24 24 44 4 4 4 25 25 46 22 22 22 25 25 48 23 23 23 24 24 50 3 3 3 19 19 52 4 4 4 28 28 54 3 3 3 27 27 56 1 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 28 23 27 27 8 9 8 9 9 10 29 10 29 29 30 31 30 31 31 11 13 13 12 14 14 2 6 6 15 32 32 16 33 33 17 34 34 18 35 35 20 36 36 21 37 37 20 38 38 21 39 39 26 40 41 40 41 41 17 42 42 18 43 43 24 44 45 44 45 45 25 46 47 46 47 47 25 48 49 48 49 49 24 50 51 50 51 51 19 52 53 52 53 53 28 54 55 54 55 55 27 56 57 56 57 57 116.7896 114.6802 103.4222 113.3292 114.5213 115.1458 119.7732 118.3339 119.7344 113.8966 119.8776 114.9996 119.3172 118.1481 114.5392 118.467 117.8696 116.9338 115.1245 115.7437 121.5082 119.4971 118.9315 121.5675 119.6978 118.6857 123.0973 109.4608 127.4291 120.5101 120.0876 119.4021 120.7048 119.5981 119.6964 120.6354 119.3045 120.0598 120.7889 119.4009 119.8082 120.2189 119.5238 120.2572 120.2049 119.7937 120.001 120.1216 119.8725 120.0058 120.1268 119.8994 119.9737 107.2023 109.3378 108.605 111.8461 111.0348 108.7465 119.5822 120.2328 120.1848 119.4871 120.2533 120.2596 107.1872 110.1948 109.0369 112.4839 110.1191 107.7858 105.9362 108.4634 110.8125 109.6836 113.9328 107.9004 104.6666 111.6799 110.4639 111.237 111.4944 107.3593 103.4658 112.4071 109.9927 112.6233 110.5749 107.768 114.7636 104.5427 110.6106 108.6838 109.1748 108.8343 109.474 113.3373 109.1176 108.705 109.0236 107.0864 107.4126 110.7091 110.14 110.4022 110.5539 107.6438 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 10 10 10 28 28 28 26 26 26 23 23 23 27 27 27 22 22 22 27 27 27 22 22 22 23 23 23 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 10 10 29 29 5 5 7 7 29 29 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 40 40 40 41 41 41 4 4 4 44 44 44 45 45 45 4 4 4 46 46 46 47 47 47 22 22 22 48 48 48 49 49 49 4 4 4 54 54 54 55 55 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 10 10 19 19 19 26 26 26 28 28 28 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 2 6 26 40 41 19 52 53 27 56 57 24 44 45 24 44 45 25 46 47 25 46 47 28 54 55 28 54 55 10 29 10 29 30 31 30 31 11 13 11 13 11 13 12 14 12 14 12 14 30 31 30 31 1 2 1 2 1 2 15 32 15 32 17 34 17 34 16 33 16 33 18 35 18 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 17 42 17 42 18 43 18 43 15 42 15 42 16 43 16 43 3 52 53 3 52 53 3 52 53 25 48 49 25 48 49 25 48 49 24 50 51 24 50 51 24 50 51 23 50 51 23 50 51 23 50 51 3 56 57 3 56 57 3 56 3.5579 -175.2286 169.728 48.2965 -70.2268 70.4634 -170.5811 -53.5878 161.0767 40.4692 -78.4637 32.4906 155.194 -86.6928 -92.0922 30.6112 148.7244 -40.2134 77.4731 -164.26 83.5909 -158.7225 -40.4557 -88.8606 32.6746 151.8982 152.8068 -85.6579 33.5656 -142.4511 0.3347 -0.8143 141.9716 3.0927 150.832 -143.8364 3.9029 50.1689 -132.7536 117.4863 -65.4361 -93.7289 83.3486 103.3888 -79.193 33.7823 -148.7995 -114.5268 62.8913 141.3406 0.4116 -5.8701 -146.7992 122.6683 -56.0515 -168.616 12.6642 -20.2785 161.0017 177.2039 -2.9681 0.1103 179.9382 -177.3665 2.449 -0.2134 179.6021 177.7271 -2.5889 0.2836 179.9675 -178.0099 1.4763 -0.5174 178.9688 -0.0162 179.8567 -179.8453 0.0276 0.0438 179.8007 -179.6398 0.1171 0.2224 -179.8325 -179.5917 0.3535 0.4237 -179.6917 -179.0605 0.8241 0.0225 179.864 -179.8495 -0.008 -0.1442 179.7938 -179.9006 0.0374 -0.1248 -179.9664 179.9301 0.0885 -0.0875 179.9745 -179.972 0.09 -77.8194 165.571 46.9897 42.0207 -74.5889 166.8298 163.6983 47.0888 -71.4925 -12.5429 107.9197 -132.6706 -133.8143 -13.3517 106.0579 105.9414 -133.596 -14.1863 31.9872 153.7616 -86.1548 -84.8812 36.8932 156.9768 154.0603 -84.1654 35.9183 -11.3786 -133.0079 106.3576 -132.1354 106.2353 -14.3992 108.0587 -13.5706 -134.2051 171.0847 -68.1141 50.8873 46.7979 167.5991 -73.3994 -69.6162 51.185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 57 H 1S 2S 1 0.1711 -2.0469 -0.4553 2.1039 -154.6946 -170.4970 -159.4141 -1.5062 -1.0466 0.8204 6.8406 -8.9618 2.1211 -1.5062 -1.0466 0.8204 139.4421 -101.7571 -50.5882 -6.3391 0.0526 -11.0229 15.8547 22.4986 7.5531 -20.0324 -5681.2127 -5539.7886 -2495.1808 -353.5909 -60.3345 -572.0243 -142.3631 -102.4489 -135.9049 -1695.9141 -1384.0964 -1331.8670 -28.5804 -29.5430 -130.2187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:20,21,15,17,16,18,24,25,11,13,12,14,22,23,27,28,26,19,7,8,9,6,10,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s2s6;s8;s9;s8;s9;s11;s12;s13;s14;s1;s15s17;s16s18;s4;s4;s22;s23s24;s3s19;s4;s3s27;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824330 0.1346154 0.1084397 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= 327 328 329 329 329 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 22026 LenP2D= 66295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.67D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 330 330 331 333 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1210.23316428704 -1210.30501536482 -0.071851077778 -1210.54380662233 -0.238791257508 -1209.51751753502 1.026289087313 -1210.57937750505 -1.061859970036 -1210.68534337554 -0.105965870490 -1210.68613313351 -0.000789757969 -1210.68635580538 -0.000222671863 -1210.68639172677 -0.000035921392 -1210.68659201355 -0.000200286787 -1210.68660249681 -0.000010483252 -1210.68659519784 0.000007298962 -1210.68660412288 -0.000008925039 -1210.68660441090 -0.000000288016 -1210.68660441538 -0.000000004477 -1210.68660441566 -0.000000000280 -1210.68660441558 0.000000000072 -1210.68660442 17 1.205793531361e+03 -8.256303534627e+03 3.121747220218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. 6.73189821e-02 -8.05325957e-01 -1.79134935e-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 57 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002503382 -0.014083489 0.008798454 0.014505133 0.064308287 -0.024503101 -0.009420315 -0.004042171 -0.004677304 -0.019449436 0.003405149 -0.010834747 0.001844543 0.000396092 0.002309528 0.000700690 0.004559213 0.008634914 0.012559434 0.004940320 0.000081307 0.000377260 0.007940997 0.003618622 0.002182272 0.005982654 0.006634353 -0.002188979 -0.051032820 0.019378436 -0.006055810 0.001260464 0.000713474 0.003793277 -0.000045332 -0.000332294 0.003680629 0.001245182 -0.001673827 -0.007855249 -0.001005022 0.005873993 -0.008907412 -0.005828981 0.003030328 0.008069612 0.000892439 -0.006739999 0.010046559 -0.003426618 -0.001443376 -0.009071015 -0.001251282 -0.002167493 -0.003649082 0.003785547 0.007587386 0.001865272 -0.010139367 0.002548516 -0.003802085 0.000655886 -0.010037599 0.012998365 -0.002460141 0.010934216 0.010029628 -0.005587690 0.012815359 0.003366070 0.000328910 -0.009862044 -0.007868104 -0.007645083 -0.003602267 -0.013958744 0.013914506 -0.006625736 0.009088532 -0.003979482 0.010605010 -0.010705776 0.001165741 -0.012431574 0.002694957 -0.001254158 -0.005867320 0.000505825 -0.005314175 0.004671579 -0.005696114 0.002078715 -0.002932703 -0.002441449 0.001130423 0.000838482 0.004667992 0.001015701 0.001922033 0.003636567 0.003841402 -0.001137658 0.007380024 0.001852317 -0.006501248 -0.003064386 -0.002180388 0.001403511 0.003049073 0.000740135 -0.003738809 0.004667225 -0.002081028 -0.000219049 -0.004929990 -0.000286051 -0.001430373 -0.005697882 0.002645228 -0.000143534 -0.001600172 0.001846260 -0.000571066 0.001024398 -0.005032710 0.001370899 -0.001537989 0.000434266 -0.004974118 -0.001812053 -0.000638416 0.003511792 -0.001660756 0.000827563 -0.004842167 -0.002305178 -0.002151068 -0.002809249 0.001810332 0.002987238 0.001311721 -0.001202915 0.001191281 -0.001146697 0.001778154 -0.000417926 -0.000495148 -0.000047399 -0.002225480 0.000373299 -0.001559151 0.001189998 -0.000620796 0.004829700 0.004729631 0.003794924 0.002988887 0.003878683 0.003285657 0.002032005 0.001680307 -0.002883554 0.006055211 0.000378774 0.001064696 0.002428564 -0.005164918 0.002424332 -0.005665365 -0.009955516 0.005708029 0.064308287 0.008685341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1210.71309178665 -1210.71314753359 -0.000055746943 -1210.71314798260 -0.000000449016 -1210.71346089346 -0.000312910851 -1210.71347003163 -0.000009138175 -1210.71346674500 0.000003286632 -1210.71347055848 -0.000003813480 -1210.71347070370 -0.000000145223 -1210.71347070471 -0.000000001007 -1210.71347070504 -0.000000000333 -1210.71347070512 -0.000000000075 -1210.71347071 11 1.204568634900e+03 -8.076935369785e+03 3.032904181893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.163518 -0.054902 -0.043313 -0.037640 -0.031568 -0.027391 0.043938 0.049177 0.062675 0.073067 0.080061 0.084167 0.086871 0.087799 0.089363 0.094067 0.098673 0.102909 0.110019 0.111538 0.114935 0.121974 0.125269 0.126685 0.131761 0.136327 0.138389 0.140083 0.141593 0.143754 0.147411 0.148395 0.156138 0.157365 0.164444 0.165169 0.177291 0.179727 0.182066 0.188488 0.190643 0.193253 0.194883 0.201680 0.204164 0.210370 0.215322 0.218667 0.221199 0.221630 0.226438 0.229834 0.232609 0.236897 0.240393 0.247962 0.252992 0.259655 0.263187 0.264432 0.271587 0.273205 0.279580 0.281107 0.281237 0.289351 0.291754 0.298524 0.303564 0.303830 0.306813 0.318069 0.323326 0.324794 0.329945 0.333763 0.338927 0.343556 0.345163 0.350280 0.358349 0.360120 0.364084 0.367064 0.367589 0.371311 0.375595 0.378379 0.383116 0.384708 0.386736 0.394680 0.395762 0.400849 0.402299 0.405865 0.412414 0.414191 0.416145 0.420086 0.426441 0.431847 0.435627 0.439427 0.440582 0.442467 0.459099 0.459806 0.464053 0.470013 0.477357 0.481029 0.483430 0.492643 0.500050 0.505101 0.512057 0.514815 0.532441 0.533305 0.543393 0.547196 0.560406 0.570692 0.572527 0.577104 0.600432 0.607741 0.615853 0.620185 0.625982 0.636614 0.645024 0.660357 0.684443 0.698341 0.708080 0.717988 0.726774 0.746529 0.752584 0.765500 0.774261 0.798457 0.811649 0.824513 0.838735 0.852994 0.859797 0.865167 0.882918 0.890076 0.895699 0.908564 0.914839 0.924529 0.929931 0.940437 0.943034 0.944796 0.959399 0.966709 0.970735 0.976342 0.987396 0.989722 0.999332 1.012029 1.013103 1.026618 1.039600 1.048875 1.059868 1.072395 1.086007 1.094768 1.098267 1.111869 1.115178 1.117245 1.123731 1.135093 1.150294 1.159834 1.166036 1.173542 1.190441 1.211950 1.218023 1.227706 1.234332 1.255546 1.265228 1.281018 1.301465 1.312237 1.332227 1.346032 1.386556 1.404796 1.415107 1.434052 1.514460 1.520457 1.530733 1.541439 1.702558 1.766373 1.781346 22.281608 22.405010 22.431556 22.465187 22.486440 22.538568 22.546340 22.561789 22.572773 22.581116 22.588385 22.592893 22.603194 22.620336 22.648601 22.658248 22.664320 22.686614 22.690321 22.694269 22.700382 22.711877 22.783468 22.805519 31.539164 41.518380 41.539678 41.572777 29.115489 29.118104 29.116843 22.049742 15.956657 15.958334 15.958638 15.956157 15.958294 15.954525 15.954400 15.954290 15.958185 15.957971 15.957528 15.955706 15.955730 15.956017 15.955719 15.954440 15.954126 15.955435 15.955559 15.956177 15.954452 15.953475 15.958574 15.958195 2.478206 2.567373 2.719533 1.667075 1.466454 1.495010 1.501485 1.517276 1.587996 1.598077 1.597579 1.628441 1.620469 1.576245 1.499671 1.668329 1.537478 1.525185 1.464603 1.486309 1.495083 1.532100 1.355299 1.455723 1.379037 1.524538 1.079850 1.135708 1.230062 1.185058 1.121516 1.180410 1.226830 1.146951 1.501437 1.386587 1.538521 1.514870 1.460472 1.289508 1.408846 1.447491 1.191453 1.222149 1.237833 1.335623 1.345157 1.307732 1.248158 1.295676 1.328350 1.069757 1.067732 1.371450 1.429839 1.444883 1.699199 1.346872 1.392703 1.378687 1.321406 1.479041 1.404531 1.146429 2.133032 1.577708 2.200530 1.800347 1.134399 1.241383 1.677233 1.347767 2.196056 1.763751 1.817203 1.450591 1.658084 1.468738 1.494202 1.994395 1.386862 1.559000 1.123319 1.202293 1.552844 1.364997 1.432830 1.412158 1.229325 1.281180 1.219018 1.422580 1.289866 1.176686 1.299525 1.407832 1.248453 1.186598 1.288028 1.307992 1.222680 1.359248 1.453017 1.459839 1.376389 1.388685 1.240320 1.537149 1.347483 1.474621 1.323423 1.404841 1.430734 1.363463 1.541534 1.737622 1.291883 1.408941 1.399926 1.588182 1.533662 1.408166 1.353125 1.419640 1.367507 1.207828 1.373353 1.337300 1.207692 1.254252 1.169829 1.303706 1.330548 1.508930 1.274156 1.345208 1.300756 1.394391 1.490375 1.417674 1.545228 1.689919 1.428649 1.678931 1.696387 1.862695 1.600364 1.619969 1.586730 1.659521 1.755747 1.612262 1.936748 1.568678 1.878930 1.962520 1.909986 1.847643 2.170979 1.938365 1.722802 1.935408 1.858966 1.877710 1.979652 1.913293 1.864859 1.812407 2.211943 1.821893 1.978737 2.117553 1.796331 1.888721 2.015571 1.976337 1.915729 2.362274 1.928437 2.251852 2.248512 2.096620 2.027506 1.866121 1.888547 2.185306 2.034210 2.081421 2.090805 2.509053 2.342832 1.832595 1.941418 1.755079 1.801513 1.773065 1.953111 1.907270 1.748340 1.970025 2.220238 2.393033 2.462777 2.939712 2.800211 1.987219 2.086831 2.072599 2.288082 2.451812 2.464129 2.731075 2.350548 2.261245 2.418690 2.447642 2.478465 2.572459 2.411688 2.629473 2.565702 2.635036 2.529687 2.841504 2.787454 2.891626 2.865713 2.821705 2.921918 2.885112 2.975143 2.960633 2.920472 2.978309 2.922532 2.809483 2.995815 2.917202 3.015383 2.979166 2.826276 2.986162 2.878374 2.959282 2.744540 2.874231 2.942460 2.703774 2.767713 2.784642 2.647529 2.702114 2.662182 2.659810 2.650944 2.695245 2.726072 2.721919 2.570041 2.729182 2.821944 2.765009 2.844081 2.811068 2.761593 2.840562 2.789199 2.938712 2.973559 2.914233 2.834866 2.940837 2.847405 3.077022 2.919897 3.178436 2.923946 3.015134 3.835134 4.998282 5.118426 5.429488 57.412776 57.405466 57.406194 57.407325 57.410755 57.411833 57.406463 57.405508 57.405349 57.407160 57.393800 57.399521 57.402835 57.386570 57.395512 57.383859 57.382562 57.389521 57.393349 57.387431 57.396518 57.396103 57.382922 57.387282 80.072190 105.849560 105.845281 105.839376 1.204568634900D+03 PT18473.900S 2017-11-23T00:52:11.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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|57 H 1S|2S 1.13234 0.85930 0.94475 0.89783 0.98849 1.21164 1.24481 0.13530 0.40425 0.46494 1.13245 0.85921 0.97508 0.83198 1.31181 1.07506 1.02586 0.43089 0.20048 0.34158 1.13233 0.85941 0.94149 0.89929 1.17455 1.00799 1.25254 0.38196 0.18963 0.41121 1.15954 0.83073 0.84290 0.75761 0.95814 0.88754 1.12457 0.14163 0.06319 0.33860 1.17417 0.81388 0.72696 0.55515 0.90691 0.87074 0.87331 0.11382 -0.02563 -0.02520 1.17415 0.81410 0.72812 0.59272 0.86845 0.90411 0.91323 0.04468 0.10531 0.16257 1.17418 0.81429 0.72806 0.66284 0.86732 0.91180 0.92205 0.14358 0.19145 0.21389 1.17435 0.81377 0.75543 0.40860 0.92885 0.89226 0.78750 -0.26669 -0.16273 0.18228 1.17434 0.81377 0.75421 0.42932 0.93084 0.77951 0.90028 -0.27257 0.19720 -0.16957 1.17454 0.81380 0.80665 0.22767 0.85013 0.88081 0.75098 0.05339 0.10186 0.14481 1.17434 0.81389 0.75244 0.55631 0.93951 0.91791 0.77750 0.17789 0.06534 0.21495 1.17435 0.81397 0.75168 0.55105 0.94010 0.76704 0.92623 0.21887 0.23500 0.05185 1.17435 0.81398 0.75097 0.54966 0.92612 0.92299 0.78457 0.16619 0.11215 0.23534 1.17433 0.81377 0.75370 0.53905 0.92798 0.76793 0.94075 0.11866 0.23727 0.08007 1.17438 0.81407 0.75489 0.52262 0.93032 0.92063 0.77236 0.05467 0.08070 0.23800 1.17438 0.81409 0.75518 0.51855 0.92979 0.75855 0.93403 0.02967 0.24202 0.08523 1.17438 0.81410 0.75539 0.51224 0.93559 0.91321 0.77374 0.12766 0.00996 0.21774 1.17437 0.81406 0.75400 0.51722 0.94094 0.76054 0.92648 0.16162 0.24550 -0.03603 1.17441 0.81412 0.75213 0.60812 0.74273 0.90707 0.94755 0.01864 0.13075 0.17645 1.17438 0.81413 0.75459 0.52689 0.91463 0.92992 0.77797 -0.01794 0.15403 0.22459 1.17438 0.81413 0.75483 0.52951 0.91892 0.76254 0.94075 -0.01112 0.23442 0.13520 1.17435 0.81407 0.73186 0.65917 0.88008 0.93179 0.81612 0.14197 0.18029 0.08693 1.17438 0.81417 0.73634 0.61572 0.90435 0.82045 0.89518 0.19255 0.13117 0.13232 1.17429 0.81422 0.72623 0.60927 0.88398 0.88342 0.89990 0.15360 0.15570 0.16493 1.17430 0.81426 0.72820 0.59753 0.89568 0.91144 0.85895 0.18301 0.20157 0.09337 1.17437 0.81413 0.74715 0.59763 0.92789 0.79808 0.87930 0.16097 0.08634 0.13124 1.17436 0.81411 0.73420 0.63595 0.87373 0.82085 0.92998 0.13364 0.05626 0.19007 1.17444 0.81395 0.75114 0.61284 0.85123 0.78009 0.95012 0.10017 0.02317 0.19631 0.50674 0.21662 0.51469 0.23919 0.50974 0.23319 0.51769 0.22170 0.51952 0.23905 0.51972 0.24021 0.51675 0.27341 0.51794 0.23748 0.51954 0.25055 0.51978 0.25142 0.51967 0.24280 0.51048 0.24758 0.51024 0.25182 0.51964 0.24817 0.51947 0.24823 0.51768 0.24301 0.51605 0.23753 0.51644 0.26668 0.51679 0.26677 0.51742 0.25949 0.51620 0.25471 0.51658 0.25650 0.51745 0.25629 0.51326 0.26940 0.51242 0.28854 0.51487 0.28545 0.51235 0.27600 0.51667 0.28059 0.52367 0.27227 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 57 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283661 -0.184399 -0.250406 -0.104444 0.015882 -0.307417 -0.629448 0.486397 0.462666 0.195360 -0.390079 -0.430143 -0.436296 -0.353500 -0.262658 -0.241484 -0.234018 -0.258701 -0.271954 -0.253196 -0.253569 -0.416643 -0.416629 -0.465551 -0.458296 -0.317109 -0.363154 -0.253454 0.276640 0.246123 0.257074 0.260615 0.241430 0.240072 0.209842 0.244577 0.229914 0.228800 0.237532 0.241939 0.237936 0.232186 0.232300 0.239317 0.246427 0.216878 0.216439 0.223090 0.229090 0.226923 0.226259 0.217344 0.199038 0.199674 0.211647 0.202734 0.204064 0.00000 -9.95394 -9.94915 -9.93888 -9.93037 -9.92462 -9.91845 -9.91589 -9.91466 -9.91387 -9.91351 -9.91031 -9.90739 -9.90674 -9.90614 -9.90534 -9.90385 -9.90373 -9.90327 -9.90297 -9.90177 -9.90117 -9.89169 -9.89131 -1.00111 -0.93102 -0.92066 -0.84183 -0.81650 -0.77213 -0.76760 -0.71316 -0.69644 -0.68567 -0.67479 -0.67265 -0.67055 -0.65098 -0.64756 -0.61152 -0.57912 -0.56876 -0.54840 -0.54227 -0.53855 -0.53500 -0.51756 -0.50909 -0.50561 -0.49553 -0.48004 -0.46368 -0.45266 -0.44609 -0.43176 -0.42792 -0.42491 -0.41922 -0.40696 -0.40628 -0.40442 -0.39801 -0.39422 -0.38986 -0.38471 -0.38170 -0.37373 -0.37049 -0.36875 -0.36634 -0.35688 -0.35230 -0.33960 -0.33785 -0.33051 -0.32858 -0.31839 -0.31543 -0.30923 -0.30672 -0.30468 -0.29964 -0.29853 -0.29706 -0.29490 -0.29255 -0.27783 -0.27535 -0.26316 -0.26037 -0.25217 -0.23004 -0.22698 -0.22378 -0.21820 -0.21061 -0.20248 -0.16352 -0.05490 -0.04331 -0.03764 -0.03157 -0.02739 0.04394 0.04918 0.06268 0.07307 0.08006 0.08417 0.08687 0.08780 0.08936 0.09407 0.09867 0.10291 0.11002 0.11154 0.11493 0.12197 0.12527 0.12668 0.13176 0.13633 0.13839 0.14008 0.14159 0.14375 0.14741 0.14840 0.15614 0.15736 0.16444 0.16517 0.17729 0.17973 0.18207 0.18849 0.19064 0.19325 0.19488 0.20168 0.20416 0.21037 0.21532 0.21867 0.22120 0.22163 0.22644 0.22983 0.23261 0.23690 0.24039 0.24796 0.25299 0.25965 0.26319 0.26443 0.27159 0.27321 0.27958 0.28111 0.28124 0.28935 0.29175 0.29852 0.30356 0.30383 0.30681 0.31807 0.32333 0.32479 0.32995 0.33376 0.33893 0.34356 0.34516 0.35028 0.35835 0.36012 0.36408 0.36706 0.36759 0.37131 0.37560 0.37838 0.38312 0.38471 0.38674 0.39468 0.39576 0.40085 0.40230 0.40587 0.41241 0.41419 0.41614 0.42009 0.42644 0.43185 0.43563 0.43943 0.44058 0.44247 0.45910 0.45981 0.46405 0.47001 0.47736 0.48103 0.48343 0.49264 0.50005 0.50510 0.51206 0.51482 0.53244 0.53330 0.54339 0.54720 0.56041 0.57069 0.57253 0.57710 0.60043 0.60774 0.61585 0.62018 0.62598 0.63661 0.64502 0.66036 0.68444 0.69834 0.70808 0.71799 0.72677 0.74653 0.75258 0.76550 0.77426 0.79846 0.81165 0.82451 0.83873 0.85299 0.85980 0.86517 0.88292 0.89008 0.89570 0.90856 0.91484 0.92453 0.92993 0.94044 0.94303 0.94480 0.95940 0.96671 0.97073 0.97634 0.98740 0.98972 0.99933 1.01203 1.01310 1.02662 1.03960 1.04888 1.05987 1.07239 1.08601 1.09477 1.09827 1.11187 1.11518 1.11724 1.12373 1.13509 1.15029 1.15983 1.16604 1.17354 1.19044 1.21195 1.21802 1.22771 1.23433 1.25555 1.26523 1.28102 1.30147 1.31224 1.33223 1.34603 1.38656 1.40480 1.41511 1.43405 1.51446 1.52046 1.53073 1.54144 1.70256 1.76637 1.78135 22.28161 22.40501 22.43156 22.46519 22.48644 22.53857 22.54634 22.56179 22.57277 22.58112 22.58838 22.59289 22.60319 22.62034 22.64860 22.65825 22.66432 22.68661 22.69032 22.69427 22.70038 22.71188 22.78347 22.80552 31.53916 41.51838 41.53968 41.57278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 57 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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|57 H 1S|2S 1.13241 0.85926 0.94943 0.90825 0.97843 1.21060 1.22479 0.16443 0.42046 0.44155 1.13253 0.85914 0.97676 0.85696 1.29445 1.04698 1.03420 0.44660 0.27214 0.31824 1.13238 0.85940 0.94358 0.90674 1.18101 0.98795 1.24418 0.39652 0.19902 0.41495 1.15947 0.83082 0.83783 0.74118 1.03525 0.89615 1.05679 0.23407 0.06357 0.22732 1.17425 0.81390 0.72768 0.56220 0.88583 0.87003 0.86174 0.13790 -0.01558 -0.03048 1.17419 0.81409 0.73007 0.60376 0.85015 0.90956 0.91137 0.03656 0.13452 0.18236 1.17422 0.81426 0.73081 0.66185 0.84944 0.91643 0.91948 0.14427 0.18892 0.20852 1.17439 0.81385 0.75388 0.43357 0.91883 0.88387 0.78226 -0.26124 -0.16450 0.17859 1.17438 0.81381 0.75283 0.44631 0.87200 0.83379 0.88074 -0.11975 0.01787 -0.15969 1.17463 0.81389 0.80634 0.24965 0.83092 0.83870 0.77184 0.04821 0.09928 0.12057 1.17438 0.81396 0.75121 0.57430 0.93249 0.90970 0.77239 0.20403 0.05239 0.23323 1.17439 0.81399 0.75162 0.56978 0.87280 0.82143 0.91820 0.22621 0.20290 0.06576 1.17438 0.81399 0.75078 0.56633 0.91936 0.91934 0.77418 0.15043 0.11803 0.23602 1.17437 0.81387 0.75073 0.57619 0.86618 0.82922 0.92142 0.17967 0.21340 0.06704 1.17441 0.81411 0.75470 0.53101 0.92178 0.91617 0.76614 0.04292 0.08838 0.24085 1.17441 0.81413 0.75507 0.52387 0.86769 0.82102 0.91591 0.11861 0.20022 0.04062 1.17442 0.81413 0.75548 0.52322 0.93146 0.90587 0.76630 0.13120 -0.00224 0.22642 1.17441 0.81410 0.75454 0.52431 0.87233 0.81900 0.91491 0.16776 0.17819 0.01661 1.17443 0.81415 0.75120 0.60435 0.74662 0.88133 0.95708 0.02007 0.11514 0.18419 1.17442 0.81416 0.75487 0.53812 0.90756 0.92578 0.76877 -0.01166 0.14146 0.22971 1.17442 0.81416 0.75506 0.53933 0.85742 0.81280 0.93205 0.07199 0.14515 0.14404 1.17438 0.81414 0.73362 0.64483 0.90212 0.92441 0.79022 0.18036 0.17369 0.08402 1.17438 0.81417 0.73611 0.62388 0.90778 0.80939 0.89933 0.19937 0.12620 0.15360 1.17434 0.81425 0.72580 0.61621 0.87465 0.87971 0.89110 0.14011 0.16449 0.16147 1.17434 0.81427 0.72755 0.60877 0.89626 0.91166 0.83965 0.17313 0.22333 0.07695 1.17440 0.81417 0.74483 0.60638 0.91780 0.79509 0.87910 0.14771 0.09143 0.14209 1.17434 0.81414 0.73325 0.62990 0.85956 0.82857 0.94282 0.12660 0.04509 0.19621 1.17446 0.81407 0.74992 0.60549 0.84938 0.76867 0.95501 0.11118 0.01850 0.19517 0.51154 0.19763 0.51185 0.23879 0.50865 0.22498 0.51421 0.22818 0.51682 0.25122 0.51546 0.24833 0.51705 0.26104 0.51553 0.25137 0.51630 0.25987 0.51605 0.25882 0.51630 0.26162 0.50802 0.24387 0.51085 0.26541 0.51594 0.25591 0.51604 0.25721 0.51804 0.27415 0.51691 0.24266 0.51668 0.27259 0.51703 0.25075 0.51582 0.25927 0.51515 0.26316 0.51407 0.26852 0.51593 0.25904 0.51329 0.26951 0.51026 0.29337 0.51242 0.28358 0.51615 0.27198 0.51377 0.29012 0.51727 0.28367 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 57 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289622 -0.237991 -0.265723 -0.082460 0.012536 -0.346614 -0.608207 0.486496 0.487698 0.245964 -0.418086 -0.417081 -0.422836 -0.392111 -0.250477 -0.231559 -0.226257 -0.236141 -0.248563 -0.243197 -0.246415 -0.421778 -0.444229 -0.442122 -0.445890 -0.312998 -0.350476 -0.241841 0.290827 0.249369 0.266364 0.257603 0.231963 0.236209 0.221906 0.233094 0.223831 0.225128 0.222071 0.248114 0.223741 0.228145 0.226755 0.207804 0.240437 0.210732 0.232226 0.224914 0.221691 0.217406 0.225031 0.217203 0.196372 0.203997 0.211879 0.196108 0.199059 0.00000 -1.98950164e-02 -7.79464516e-01 1.89255399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0506 -1.9812 0.4810 2.0394 -155.2819 -162.5826 -160.2982 2.1388 -1.4063 2.4346 4.1057 -3.1950 -0.9106 2.1388 -1.4063 2.4346 118.1229 -69.6751 -41.9723 -3.3037 9.2392 12.2735 4.4790 25.6693 20.7631 -25.4187 -6937.1605 -5553.8046 -2581.5263 -551.8584 94.1564 -715.8119 39.1642 60.5747 -27.2235 -1843.5623 -1620.3396 -1345.0568 -1.8540 -12.5346 -154.3158 0 -1210.7134707 7.617E-9 2.871E-5 3.052473,-2.3754287,-0.6770443,1.5901107,-1.0455377,1.8100367 C01 [X(C24H29N1O3)] -0.019895 -0.7794645 0.1892554 @ 0.000050740 -0.000047075 -0.000034983 0.000005147 0.000034002 -0.000008778 0.000010546 0.000052017 0.000002550 0.000030939 -0.000014614 0.000081737 -0.000085869 0.000087204 0.000074816 0.000160281 -0.000042252 -0.000052931 -0.000079461 -0.000040292 0.000018524 -0.000046367 -0.000040071 -0.000012714 0.000058320 -0.000001360 0.000001783 -0.000063801 -0.000008520 0.000031787 0.000014380 0.000073660 -0.000007893 -0.000002263 0.000008299 -0.000016637 0.000045372 -0.000029362 -0.000003176 -0.000021178 -0.000020856 0.000006310 0.000031720 -0.000044016 0.000002385 0.000008802 0.000005838 0.000004533 0.000023236 0.000038994 -0.000008870 -0.000003410 -0.000004877 -0.000010687 -0.000042561 0.000027237 0.000001964 -0.000037447 -0.000015964 0.000011799 -0.000008312 -0.000004885 -0.000005824 0.000010117 -0.000047129 -0.000065084 -0.000019956 -0.000001879 -0.000027156 0.000059199 0.000061081 0.000017662 -0.000026691 -0.000001519 0.000020483 -0.000013742 -0.000020760 -0.000009559 -0.000020035 0.000039702 -0.000016754 -0.000003502 -0.000053334 0.000020792 -0.000034272 0.000029692 0.000007899 0.000008737 0.000005660 -0.000005397 0.000020136 0.000002789 -0.000007497 -0.000009689 -0.000024645 0.000006306 -0.000002697 -0.000003828 0.000011185 -0.000005338 0.000010351 0.000001680 0.000006273 0.000001250 0.000006635 -0.000016939 0.000009889 -0.000001083 0.000001896 0.000000627 -0.000004393 0.000003118 -0.000007777 0.000002248 -0.000002882 -0.000000150 -0.000000007 0.000000893 -0.000002290 -0.000003782 -0.000010931 -0.000004314 -0.000003465 0.000006216 -0.000002090 0.000004216 0.000002548 -0.000003071 -0.000005375 -0.000006362 -0.000002884 -0.000002539 -0.000009728 0.000023070 0.000007164 -0.000009437 0.000011651 -0.000000241 -0.000001424 -0.000002645 0.000011682 0.000006887 0.000002049 -0.000006478 -0.000016267 -0.000013595 -0.000000395 -0.000002944 -0.000012655 -0.000013658 0.000006765 -0.000015467 0.000010547 0.000002046 -0.000002098 -0.000011338 0.000010313 0.000008986 0.000011326 -0.000004966 -0.000003388 -0.000008088 0.000016926 -0.000019329 0.000005951 0.000004324 0.000011706 -0.000012277 0.000002593 0.000013237 -0.000016902 350.26169999999973 AuxInfo=1/0/N:20,21,15,17,16,18,24,25,11,13,12,14,22,23,27,28,26,19,7,8,9,6,10,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s2s6;s8;s9;s8;s9;s11;s12;s13;s14;s1;s15s17;s16s18;s4;s4;s22;s23s24;s3s19;s4;s3s27;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000216112 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,24,25,11,13,12,14,22,23,27,28,26,19,7,8,9,6,10,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s2s6;s8;s9;s8;s9;s11;s12;s13;s14;s1;s15s17;s16s18;s4;s4;s22;s23s24;s3s19;s4;s3s27;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29022.inp" -scrdir="/scratch/" chk=000216112-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 000216112 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000065 0.096469 0.022914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.762144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2628.7490839811 338 788 338 102 102 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 57 57 57 1.00e+00 60 F C24H29NO3 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 0 350.26169999999973 AuxInfo=1/0/N:20,21,15,17,16,18,24,25,11,13,12,14,22,23,27,28,26,19,7,8,9,6,10,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s2s6;s8;s9;s8;s9;s11;s12;s13;s14;s1;s15s17;s16s18;s4;s4;s22;s23s24;s3s19;s4;s3s27;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824330 0.1346154 0.1084397 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= 25651 NPrTT= 129961 LenC2= 22026 LenP2D= 66295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.67D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 330 331 332 333 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1210.27193226437 -1210.28702845415 -0.015096189782 -1210.52173751019 -0.234709056037 -1209.78537632126 0.736361188930 -1210.65273394905 -0.867357627797 -1210.71100969400 -0.058275744941 -1210.71355475337 -0.002545059376 -1210.71364404284 -0.000089289470 -1210.71367227153 -0.000028228691 -1210.71341428452 0.000257987011 -1210.71342530533 -0.000011020808 -1210.71341722351 0.000008081820 -1210.71342683708 -0.000009613569 -1210.71342722973 -0.000000392652 -1210.71342723322 -0.000000003487 -1210.71342723376 -0.000000000544 -1210.71342723379 -0.000000000027 -1210.71342723385 -0.000000000062 -1210.71342723 18 1.204568867523e+03 -8.076935400750e+03 3.032904022012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523184 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= 740000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 4.34D+02 6.86D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.49D+02 1.63D+00. 171 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 4.90D-01 5.13D-02. 171 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.34D-04 7.78D-04. 103 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.36D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 2.34D-12 8.47D-08. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.00D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 798 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.259 -3.626 271.798 13.775 -13.156 237.653 519.342 -11.294 442.175 38.292 -38.901 420.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14253S 2017-11-23T01:51:59.000+01:00 -18.80137 -18.75835 -18.75456 -13.98645 -10.02406 -9.95392 -9.94914 -9.93889 -9.93038 -9.92462 -9.91847 -9.91589 -9.91467 -9.91387 -9.91352 -9.91030 -9.90739 -9.90675 -9.90614 -9.90536 -9.90385 -9.90372 -9.90326 -9.90296 -9.90176 -9.90116 -9.89168 -9.89130 -1.00110 -0.93102 -0.92065 -0.84184 -0.81650 -0.77213 -0.76760 -0.71316 -0.69644 -0.68568 -0.67479 -0.67265 -0.67055 -0.65098 -0.64756 -0.61153 -0.57913 -0.56876 -0.54840 -0.54227 -0.53855 -0.53500 -0.51756 -0.50909 -0.50561 -0.49552 -0.48004 -0.46368 -0.45267 -0.44609 -0.43176 -0.42791 -0.42491 -0.41922 -0.40696 -0.40628 -0.40441 -0.39801 -0.39422 -0.38986 -0.38471 -0.38170 -0.37374 -0.37049 -0.36875 -0.36634 -0.35688 -0.35230 -0.33960 -0.33785 -0.33052 -0.32859 -0.31839 -0.31543 -0.30923 -0.30673 -0.30467 -0.29964 -0.29854 -0.29706 -0.29490 -0.29255 -0.27783 -0.27535 -0.26316 -0.26038 -0.25217 -0.23004 -0.22698 -0.22378 -0.21820 -0.21061 -0.20248 -0.16352 -0.05490 -0.04331 -0.03764 -0.03157 -0.02738 0.04396 0.04919 0.06269 0.07307 0.08006 0.08417 0.08688 0.08781 0.08936 0.09407 0.09867 0.10291 0.11002 0.11154 0.11495 0.12198 0.12527 0.12669 0.13177 0.13633 0.13838 0.14010 0.14160 0.14376 0.14741 0.14839 0.15615 0.15737 0.16444 0.16518 0.17729 0.17973 0.18206 0.18849 0.19064 0.19326 0.19488 0.20169 0.20417 0.21037 0.21533 0.21867 0.22121 0.22162 0.22644 0.22984 0.23261 0.23689 0.24040 0.24797 0.25301 0.25966 0.26318 0.26443 0.27155 0.27319 0.27959 0.28110 0.28122 0.28934 0.29177 0.29849 0.30355 0.30383 0.30681 0.31808 0.32332 0.32479 0.32995 0.33378 0.33894 0.34354 0.34516 0.35028 0.35834 0.36011 0.36409 0.36707 0.36760 0.37131 0.37563 0.37841 0.38311 0.38470 0.38673 0.39468 0.39579 0.40085 0.40233 0.40587 0.41241 0.41418 0.41615 0.42007 0.42645 0.43183 0.43562 0.43945 0.44059 0.44248 0.45910 0.45980 0.46406 0.47001 0.47734 0.48101 0.48342 0.49266 0.50008 0.50511 0.51205 0.51483 0.53244 0.53335 0.54340 0.54720 0.56040 0.57069 0.57259 0.57710 0.60042 0.60775 0.61585 0.62020 0.62599 0.63658 0.64500 0.66039 0.68454 0.69836 0.70808 0.71800 0.72677 0.74649 0.75256 0.76550 0.77425 0.79843 0.81165 0.82451 0.83874 0.85301 0.85978 0.86517 0.88292 0.89008 0.89570 0.90857 0.91483 0.92452 0.92994 0.94044 0.94303 0.94481 0.95940 0.96671 0.97073 0.97635 0.98735 0.98971 0.99932 1.01203 1.01308 1.02662 1.03960 1.04888 1.05986 1.07240 1.08600 1.09476 1.09827 1.11188 1.11518 1.11725 1.12373 1.13510 1.15029 1.15983 1.16604 1.17354 1.19045 1.21191 1.21802 1.22771 1.23434 1.25555 1.26524 1.28101 1.30147 1.31223 1.33223 1.34603 1.38656 1.40478 1.41508 1.43405 1.51447 1.52048 1.53075 1.54141 1.70253 1.76638 1.78136 22.28161 22.40501 22.43156 22.46519 22.48644 22.53856 22.54633 22.56178 22.57278 22.58112 22.58838 22.59289 22.60319 22.62034 22.64860 22.65824 22.66432 22.68661 22.69032 22.69426 22.70038 22.71188 22.78346 22.80552 31.53915 41.51840 41.53968 41.57279 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 57 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289650 -0.237919 -0.265750 -0.082626 0.012248 -0.346183 -0.608144 0.486333 0.487601 0.245774 -0.417794 -0.417110 -0.422804 -0.391660 -0.250450 -0.231631 -0.226236 -0.236210 -0.248488 -0.243171 -0.246340 -0.421530 -0.444222 -0.442181 -0.445596 -0.313014 -0.350443 -0.241831 0.290616 0.249340 0.266325 0.257527 0.231982 0.236206 0.221738 0.233044 0.223868 0.225127 0.222077 0.248109 0.223728 0.228125 0.226700 0.207754 0.240385 0.210725 0.232221 0.224894 0.221663 0.217362 0.224927 0.217210 0.196378 0.203966 0.211893 0.196100 0.199040 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.289650 -0.237919 -0.265750 -0.082626 0.012248 -0.055567 -0.092480 0.486333 0.487601 0.245774 -0.160267 -0.185128 -0.186597 -0.169922 -0.017406 -0.007763 -0.001109 -0.014133 0.223349 -0.015046 -0.019641 0.026610 -0.001277 0.004375 -0.003308 0.100573 0.065416 0.153309 0.00000 -4.05420496e-01 6.59372315e-01 -2.11731019e-01 2.86258713e+02 -3.62608192e+00 2.71798066e+02 1.37746570e+01 -1.31561494e+01 2.37652878e+02 -8.3627 -2.7527 0.0005 0.0007 0.0009 8.3562 9.4322 16.1756 21.8168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5690 16.0475 21.6659 27.2511 33.0751 39.3840 49.0267 51.9511 61.3814 62.9955 74.4768 81.0803 110.1012 119.0162 134.9801 147.5278 181.5746 193.5140 203.6497 244.5854 248.8682 267.6570 277.2121 308.6512 339.5734 354.7688 372.7279 399.4480 402.5638 405.6343 406.1752 430.1676 472.8060 499.6494 547.2910 553.2341 590.0649 606.6901 614.8664 616.6859 654.2874 667.0838 682.4719 700.8910 710.9058 728.1028 756.1241 756.5216 777.2272 798.3006 808.2046 811.6490 830.0734 836.2058 848.4610 852.2959 857.6359 861.7515 871.1982 878.5891 909.9768 921.2592 928.5578 934.9723 938.0877 972.5598 977.2183 980.7486 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