Gaussian 09 GINC-KIMIK2075 CBGUSER 000115005 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 394.25479999999976 0 1 AuxInfo=1/0/N:23,19,17,26,22,16,14,20,25,15,18,28,24,21,27,11,10,12,13,9,8,3,7,4,5,6,2,1/E:(25,26)/CRV:4.3,9.3,12.3,14.3,15.3,16.2,21.1,23.1,25.1,26.1/rA:49SOOOO1O1O1O1NNN2NNCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;;;;s9;s9;s15;s14;s2s16s17;s14;s10s19;s9s10s11;s11s15;s16;s3s20;s12s24;s25;s7s12s13;s8s13s26;s14;s15;s16;s17;s17;s18;s19;s19;s20;s22;s22;s10;s23;s23;s23;s24;s3;s12;s26;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23214.inp" -scrdir="/scratch/" chk=000115005.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000115005 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 32 16 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 3 4 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 22 22 23 23 23 24 24 25 26 26 2 4 5 6 18 24 45 48 27 28 14 15 21 20 21 40 21 22 25 27 46 27 28 49 17 19 29 16 22 30 18 23 31 18 32 33 34 20 35 36 24 37 38 39 41 42 43 25 44 26 28 47 1.6326 1.6314 1.4511 1.4511 1.4254 1.4233 0.9722 0.9861 1.2316 1.2275 1.4462 1.44 1.3688 1.4591 1.374 1.0161 1.3139 1.5015 1.3752 1.3868 1.0151 1.3956 1.3865 1.0161 1.539 1.5379 1.0966 1.5322 1.5402 1.0976 1.5479 1.5288 1.0992 1.5377 1.0878 1.1021 1.0969 1.538 1.0989 1.0958 1.5236 1.0972 1.0948 1.0959 1.0951 1.0951 1.0947 1.4918 1.0972 1.34 1.482 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 24 1 14 14 15 20 20 21 21 25 25 27 27 27 28 9 9 9 17 17 19 9 9 9 16 16 22 15 15 15 18 18 23 14 14 14 18 18 32 2 2 2 16 16 17 14 14 14 20 20 35 10 10 10 19 19 24 9 9 10 11 11 11 15 15 38 16 16 16 41 41 42 3 3 3 20 20 25 12 12 24 25 25 28 7 7 12 8 8 13 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 5 6 5 6 6 18 45 48 15 21 21 21 40 40 22 27 46 46 28 49 49 17 19 29 19 29 29 16 22 30 22 30 30 18 23 31 23 31 31 18 32 33 32 33 33 16 17 34 17 34 34 20 35 36 35 36 36 19 24 37 24 37 37 10 11 11 15 38 39 38 39 39 41 42 43 42 43 43 20 25 44 25 44 44 24 26 26 28 47 47 12 13 13 13 26 26 103.6011 107.4101 109.0246 107.5245 107.9086 120.149 119.6416 108.5671 115.2912 121.6869 127.0626 110.0045 122.8713 117.474 119.0084 104.0893 123.7279 118.5789 117.6906 125.9587 116.9599 117.0814 109.1908 108.7424 108.7327 111.1957 109.9453 108.9881 110.0515 99.9015 109.4396 115.9298 111.2712 109.5951 109.6565 110.8521 109.0297 112.1853 107.3738 107.6164 112.4963 112.8443 106.8968 116.0631 105.128 102.0853 111.3084 108.2135 108.3807 110.5132 108.9671 109.4144 110.6874 109.6135 108.6616 109.1726 111.5232 107.1036 109.4276 109.6824 106.1641 111.1147 109.2171 111.1029 117.2133 115.5998 127.1802 107.0335 109.712 108.3923 110.9078 112.3502 108.3934 111.5173 110.5791 111.0185 107.9672 107.9184 107.6903 107.9524 109.6792 106.3585 111.6729 110.0123 110.979 116.1496 121.1075 122.743 119.8014 122.4324 117.7661 122.8369 122.6298 114.5332 124.3754 120.7533 114.8714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 1 1 1 45 45 45 15 15 15 21 21 21 14 14 14 21 21 21 14 14 15 15 21 21 21 40 40 40 20 20 40 40 22 22 21 21 21 27 27 46 46 25 25 46 46 28 28 49 49 27 27 49 49 9 9 9 19 19 19 29 29 29 9 9 9 17 17 17 29 29 29 9 9 9 22 22 22 30 30 30 9 9 9 16 16 16 30 30 30 15 15 15 23 23 23 31 31 31 15 15 15 18 18 18 31 31 31 14 14 14 32 32 32 33 33 33 14 14 14 35 35 35 36 36 36 10 10 10 19 19 19 37 37 37 3 3 20 20 44 44 12 12 24 24 25 25 47 47 1 1 1 1 1 1 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 26 26 26 26 2 2 2 4 4 4 18 18 18 24 24 24 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 28 28 28 28 18 18 18 48 48 48 16 17 34 20 25 44 17 19 29 17 19 29 16 22 30 16 22 30 10 11 10 11 19 24 37 19 24 37 9 11 9 11 9 10 15 38 39 24 26 24 26 7 13 7 13 7 12 7 12 8 26 8 26 18 32 33 18 32 33 18 32 33 20 35 36 20 35 36 20 35 36 18 23 31 18 23 31 18 23 31 11 38 39 11 38 39 11 38 39 2 17 34 2 17 34 2 17 34 41 42 43 41 42 43 41 42 43 2 16 34 2 16 34 2 16 34 10 24 37 10 24 37 10 24 37 3 25 44 3 25 44 3 25 44 12 26 12 26 12 26 28 47 28 47 8 13 8 13 -173.6132 -60.001 71.6737 -47.4503 -160.98 68.0581 -178.3775 60.0 -58.56 -57.5235 64.358 -175.559 -49.2686 -170.7595 70.6937 144.7948 23.3038 -95.2429 52.7321 175.1598 -69.8396 -139.1767 -16.7491 98.2516 -1.4806 177.6464 -168.7687 10.3583 -34.0064 -156.1369 83.7436 155.312 33.1815 -86.938 7.2108 -171.8011 177.7562 -1.2557 2.074 -178.9004 -12.7381 -133.1518 108.6607 -179.9817 0.0156 0.6208 -179.3819 -179.9621 -0.0023 -0.5596 179.4002 179.9434 -0.0165 -0.032 -179.9919 179.9834 0.0202 -0.0411 179.9957 47.8247 -178.5065 -67.0739 167.8167 -58.5145 52.918 -71.388 62.2808 173.7133 -48.5461 71.934 -171.3293 -168.8036 -48.3236 68.4132 69.8398 -169.6802 -52.9434 -52.7352 -177.1465 64.5623 -165.1311 70.4576 -47.8336 68.7502 -55.6611 -173.9523 17.6509 137.299 -101.2154 135.8073 -104.5446 16.9411 -97.2313 22.4168 143.9024 -63.9054 56.3692 176.6254 59.7271 -179.9982 -59.7421 177.7648 -61.9605 58.2957 58.885 179.0314 -61.4975 -64.0758 56.0706 175.5417 178.0305 -61.8231 57.6479 67.3735 -54.7378 -174.7256 -64.7187 173.17 53.1821 -176.6603 61.2284 -58.7594 54.215 175.4831 -61.6058 -66.5274 54.7407 177.6519 175.3191 -63.4128 59.4984 -57.8119 -178.454 57.852 -178.9305 60.4274 -63.2666 59.2509 -61.3912 174.9148 -61.2797 118.7231 58.3488 -121.6484 -178.5048 1.498 -0.0109 -179.9388 179.9862 0.0583 -179.9704 -0.0058 -0.0392 179.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 18836 LenP2D= 57454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.11D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00222 0.00384 0.00413 0.00505 0.00561 0.00599 0.00631 0.00719 0.00856 0.01262 0.01372 0.01425 0.01458 0.01498 0.01790 0.01804 0.01821 0.01873 0.01923 0.01972 0.02304 0.02363 0.02762 0.03231 0.03635 0.03726 0.04016 0.04079 0.04373 0.04458 0.04465 0.04517 0.04536 0.04608 0.04795 0.04852 0.05076 0.05268 0.05291 0.05486 0.05525 0.05580 0.05827 0.06391 0.06520 0.06744 0.06862 0.07231 0.08057 0.08205 0.08604 0.08835 0.09288 0.10293 0.10622 0.10814 0.10977 0.14199 0.14598 0.14864 0.15473 0.15687 0.15865 0.15973 0.15994 0.16002 0.16011 0.16066 0.16224 0.16451 0.16775 0.16903 0.17725 0.18142 0.18481 0.18804 0.19098 0.20281 0.20459 0.20736 0.22441 0.23174 0.23393 0.23473 0.23638 0.23731 0.24834 0.24990 0.25384 0.26572 0.26620 0.27698 0.27747 0.27889 0.28886 0.29175 0.29561 0.30067 0.30465 0.31729 0.32725 0.33118 0.33478 0.33772 0.33790 0.33852 0.33956 0.34018 0.34022 0.34095 0.34154 0.34178 0.34225 0.34254 0.34270 0.34345 0.34521 0.35168 0.35534 0.36191 0.36876 0.37263 0.41828 0.43846 0.44967 0.44981 0.45131 0.45168 0.45644 0.46655 0.48576 0.49481 0.50416 0.52889 0.55612 0.59375 0.61808 0.87853 0.90558 0.92033 RFO step: Lambda=-3.67151560D-08. 1 2 0.00055730 0.00000048 0.00000054 0.00000011 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 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 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 3.61155 3.46798 3.03341 3.05139 2.81392 2.80511 1.87458 1.89430 2.37491 2.38365 2.76419 2.79003 2.63997 2.77524 2.60988 1.93080 2.51122 2.84304 2.64841 2.67735 1.93278 2.64651 2.70741 1.93765 2.93026 2.92468 2.10481 2.91913 2.96528 2.10627 2.94927 2.91068 2.10107 2.92141 2.09122 2.09332 2.09497 2.93037 2.09215 2.08727 2.93566 2.11660 2.08451 2.10110 2.08607 2.08859 2.08746 2.86722 2.08208 2.59748 2.77053 2.06051 1.61879 1.98061 1.89675 1.84221 1.96747 2.09883 1.96340 1.92650 1.85531 2.14062 2.22004 1.90323 2.10871 2.06226 2.07111 1.83401 2.16861 2.11968 1.99298 2.22597 2.02403 2.03316 1.88593 1.89427 1.92132 1.96381 1.88589 1.91246 1.92046 1.74942 1.91770 2.04544 1.87926 1.94718 1.89234 1.95910 1.88645 1.97311 1.83853 1.90868 1.95373 1.91525 1.90958 1.92380 1.88238 1.87720 1.82659 1.93325 1.89890 1.96562 1.91111 1.92517 1.94560 1.90923 1.90405 1.89325 1.92342 1.88734 1.91885 1.86534 1.92474 1.95414 1.89310 1.90782 2.05739 2.02143 2.20418 1.86964 1.91667 1.90991 1.96107 1.92861 1.87789 1.93718 1.94034 1.93043 1.88519 1.88872 1.87991 1.91728 1.94676 1.80076 2.00497 1.88462 1.89702 2.04672 2.09410 2.14151 2.11663 2.11622 2.05014 2.13335 2.17424 1.97559 2.09884 2.19896 1.98537 2.78895 -1.60457 0.77971 -0.72273 -2.73517 1.22458 -2.92747 1.23294 -0.88601 -1.44323 0.80057 2.83395 -0.86768 -3.00196 1.18817 2.50727 0.37299 -1.72007 0.91860 3.08398 -1.14767 -2.41911 -0.25373 1.79780 -0.07938 3.08139 -3.01350 0.14727 -0.69190 -2.81641 1.39476 2.75779 0.63327 -1.43874 0.24606 -2.91694 3.07804 -0.08497 0.04710 -3.07347 -0.20992 -2.34424 1.88132 3.08903 -0.00948 -0.12287 3.06180 -3.14047 0.00430 0.06687 -3.07155 -3.12950 0.00883 0.00359 -3.14126 3.13161 -0.01519 -0.00145 3.13493 0.83899 2.98080 -1.24661 2.93001 -1.21137 0.84440 -1.23947 0.90234 2.95811 -0.79495 1.29884 -2.92306 -2.88112 -0.78733 1.27395 1.30362 -2.88578 -0.82449 -0.88633 -3.07850 1.09829 -2.86863 1.22238 -0.88401 1.20346 -0.98871 -3.09511 0.27891 2.38526 -1.80031 2.35510 -1.82173 0.27588 -1.75066 0.35569 2.45330 -1.11759 0.98377 3.13256 1.06635 -3.11548 -0.96669 -3.13362 -1.03226 1.11653 1.01168 3.11051 -1.08500 -1.13568 0.96315 3.05083 3.10519 -1.07916 1.00851 1.05912 -0.97974 -3.12066 -1.07782 -3.11669 1.02558 -3.12254 1.12178 -1.01914 0.96802 3.03869 -1.13782 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0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00006 -0.00002 -0.00006 0.00008 -0.00002 -0.00087 -0.00079 -0.00073 0.00263 0.00271 0.00271 0.00092 0.00085 0.00101 0.00090 0.00087 0.00084 -0.00037 -0.00038 -0.00040 0.00083 0.00082 0.00081 0.00037 0.00048 0.00042 -0.00065 -0.00053 -0.00059 -0.00074 -0.00075 0.00034 0.00032 0.00019 0.00012 0.00018 -0.00003 -0.00009 -0.00003 0.00016 0.00018 0.00038 0.00039 0.00007 0.00006 -0.00041 -0.00041 -0.00045 -0.00002 0.00004 -0.00017 -0.00010 0.00001 -0.00003 0.00015 0.00011 -0.00007 -0.00003 0.00004 0.00008 0.00010 0.00006 0.00000 -0.00004 0.00008 0.00003 0.00009 0.00000 -0.00005 0.00001 0.00010 0.00005 0.00011 -0.00040 -0.00040 -0.00042 -0.00032 -0.00033 -0.00034 -0.00041 -0.00041 -0.00042 -0.00008 -0.00013 -0.00007 -0.00007 -0.00012 -0.00006 -0.00012 -0.00017 -0.00011 0.00057 0.00053 0.00060 0.00052 0.00048 0.00055 0.00059 0.00054 0.00061 0.00009 -0.00007 0.00013 0.00011 -0.00005 0.00016 0.00012 -0.00003 0.00017 -0.00014 -0.00012 -0.00011 -0.00014 -0.00012 -0.00011 -0.00020 -0.00018 -0.00017 0.00008 0.00008 -0.00016 0.00008 0.00007 -0.00017 0.00005 0.00005 -0.00019 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00023 -0.00028 -0.00007 -0.00027 -0.00032 -0.00011 -0.00030 -0.00035 -0.00014 -0.00005 -0.00011 0.00005 -0.00002 -0.00013 -0.00020 0.00000 -0.00003 0.00006 0.00004 -0.00009 -0.00004 -0.00006 -0.00002 3.61138 3.46738 3.03346 3.05132 2.81426 2.80486 1.87457 1.89429 2.37492 2.38364 2.76420 2.79002 2.63995 2.77532 2.60988 1.93079 2.51125 2.84313 2.64835 2.67742 1.93279 2.64645 2.70753 1.93765 2.93023 2.92464 2.10484 2.91913 2.96523 2.10631 2.94914 2.91068 2.10107 2.92137 2.09121 2.09333 2.09497 2.93033 2.09215 2.08728 2.93569 2.11662 2.08451 2.10110 2.08608 2.08859 2.08745 2.86732 2.08209 2.59749 2.77050 2.06051 1.61874 1.98054 1.89686 1.84232 1.96733 2.09883 1.96331 1.92662 1.85540 2.14052 2.21997 1.90320 2.10873 2.06229 2.07112 1.83396 2.16860 2.11970 1.99296 2.22599 2.02406 2.03310 1.88586 1.89420 1.92133 1.96389 1.88590 1.91250 1.92038 1.74938 1.91772 2.04559 1.87924 1.94714 1.89230 1.95911 1.88641 1.97316 1.83857 1.90865 1.95368 1.91530 1.90958 1.92376 1.88241 1.87723 1.82665 1.93303 1.89880 1.96574 1.91121 1.92521 1.94557 1.90921 1.90408 1.89327 1.92343 1.88732 1.91886 1.86533 1.92470 1.95419 1.89311 1.90779 2.05739 2.02143 2.20418 1.86959 1.91665 1.90992 1.96111 1.92860 1.87793 1.93718 1.94036 1.93040 1.88520 1.88872 1.87992 1.91740 1.94678 1.80086 2.00486 1.88459 1.89694 2.04672 2.09414 2.14148 2.11662 2.11621 2.05015 2.13332 2.17430 1.97557 2.09878 2.19904 1.98535 2.78807 -1.60535 0.77898 -0.72010 -2.73246 1.22730 -2.92655 1.23379 -0.88500 -1.44233 0.80144 2.83479 -0.86806 -3.00235 1.18777 2.50810 0.37380 -1.71926 0.91897 3.08446 -1.14725 -2.41976 -0.25427 1.79721 -0.08012 3.08064 -3.01316 0.14759 -0.69171 -2.81629 1.39494 2.75776 0.63318 -1.43877 0.24622 -2.91677 3.07842 -0.08458 0.04717 -3.07341 -0.21033 -2.34464 1.88087 3.08901 -0.00944 -0.12304 3.06170 -3.14046 0.00427 0.06702 -3.07144 -3.12957 0.00880 0.00363 -3.14119 3.13171 -0.01513 -0.00145 3.13489 0.83907 2.98083 -1.24652 2.93001 -1.21142 0.84441 -1.23937 0.90239 2.95822 -0.79535 1.29844 -2.92348 -2.88145 -0.78766 1.27361 1.30321 -2.88618 -0.82491 -0.88641 -3.07863 1.09821 -2.86870 1.22227 -0.88407 1.20334 -0.98888 -3.09522 0.27948 2.38579 -1.79972 2.35562 -1.82125 0.27643 -1.75008 0.35623 2.45391 -1.11750 0.98370 3.13269 1.06646 -3.11553 -0.96653 -3.13350 -1.03230 1.11670 1.01154 3.11039 -1.08511 -1.13582 0.96303 3.05071 3.10499 -1.07934 1.00834 1.05920 -0.97967 -3.12083 -1.07774 -3.11661 1.02541 -3.12249 1.12183 -1.01933 0.96797 3.03867 -1.13784 -1.13520 0.93549 3.04217 3.08487 -1.12762 0.97906 -0.88800 -3.09947 1.06408 -2.99014 1.08157 -1.03806 1.19491 -1.01656 -3.13620 -1.30016 1.79702 0.89618 -2.28982 3.00908 -0.17693 0.00203 3.12125 -3.09399 0.02523 -3.13822 0.00898 0.02493 -3.11106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.005081 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.315877e-08 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 1 1 1 1 2 3 3 4 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 22 22 23 23 23 24 24 25 26 26 2 4 5 6 18 24 45 48 27 28 14 15 21 20 21 40 21 22 25 27 46 27 28 49 17 19 29 16 22 30 18 23 31 18 32 33 34 20 35 36 24 37 38 39 41 42 43 25 44 26 28 47 1.9112 1.8352 1.6052 1.6147 1.4891 1.4844 0.992 1.0024 1.2568 1.2614 1.4627 1.4764 1.397 1.4686 1.3811 1.0217 1.3289 1.5045 1.4015 1.4168 1.0228 1.4005 1.4327 1.0254 1.5506 1.5477 1.1138 1.5447 1.5692 1.1146 1.5607 1.5403 1.1118 1.5459 1.1066 1.1077 1.1086 1.5507 1.1071 1.1045 1.5535 1.1201 1.1031 1.1119 1.1039 1.1052 1.1046 1.5173 1.1018 1.3745 1.4661 1.0904 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 4 4 5 1 24 1 14 14 15 20 20 21 21 25 25 27 27 27 28 9 9 9 17 17 19 9 9 9 16 16 22 15 15 15 18 18 23 14 14 14 18 18 32 2 2 2 16 16 17 14 14 14 20 20 35 10 10 10 19 19 24 9 9 10 11 11 11 15 15 38 16 16 16 41 41 42 3 3 3 20 20 25 12 12 24 25 25 28 7 7 12 8 8 13 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 5 6 5 6 6 18 45 48 15 21 21 21 40 40 22 27 46 46 28 49 49 17 19 29 19 29 29 16 22 30 22 30 30 18 23 31 23 31 31 18 32 33 32 33 33 16 17 34 17 34 34 20 35 36 35 36 36 19 24 37 24 37 37 10 11 11 15 38 39 38 39 39 41 42 43 42 43 43 20 25 44 25 44 44 24 26 26 28 47 47 12 13 13 13 26 26 92.75 113.4807 108.6755 105.5507 112.7275 120.254 112.4944 110.3805 106.3015 122.6483 127.1988 109.0473 120.8202 118.1589 118.6658 105.0812 124.2522 121.449 114.1894 127.5388 115.9681 116.4914 108.0556 108.5337 110.0835 112.5182 108.0538 109.5761 110.0341 100.2345 109.8764 117.1953 107.6737 111.5651 108.423 112.248 108.0855 113.0507 105.34 109.3593 111.9407 109.7357 109.411 110.2254 107.8527 107.5557 104.6561 110.7669 108.7989 112.6215 109.4985 110.3043 111.4744 109.3908 109.0941 108.4752 110.2037 108.1366 109.9417 106.876 110.2795 111.9642 108.4665 109.31 117.8796 115.8197 126.2903 107.1225 109.8171 109.4296 112.3613 110.501 107.595 110.9925 111.1735 110.6056 108.0137 108.2159 107.7108 109.8519 111.5409 103.176 114.8763 107.9809 108.6914 117.2684 119.9833 122.6997 121.2737 121.2502 117.4643 122.232 124.5749 113.1928 120.2549 125.991 113.7533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 1 1 1 45 45 45 15 15 15 21 21 21 14 14 14 21 21 21 14 14 15 15 21 21 21 40 40 40 20 20 40 40 22 22 21 21 21 27 27 46 46 25 25 46 46 28 28 49 49 27 27 49 49 9 9 9 19 19 19 29 29 29 9 9 9 17 17 17 29 29 29 9 9 9 22 22 22 30 30 30 9 9 9 16 16 16 30 30 30 15 15 15 23 23 23 31 31 31 15 15 15 18 18 18 31 31 31 14 14 14 32 32 32 33 33 33 14 14 14 35 35 35 36 36 36 10 10 10 19 19 19 37 37 37 3 3 20 20 44 44 12 12 24 24 25 25 47 1 1 1 1 1 1 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 26 26 26 2 2 2 4 4 4 18 18 18 24 24 24 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 28 28 28 18 18 18 48 48 48 16 17 34 20 25 44 17 19 29 17 19 29 16 22 30 16 22 30 10 11 10 11 19 24 37 19 24 37 9 11 9 11 9 10 15 38 39 24 26 24 26 7 13 7 13 7 12 7 12 8 26 8 26 18 32 33 18 32 33 18 32 33 20 35 36 20 35 36 20 35 36 18 23 31 18 23 31 18 23 31 11 38 39 11 38 39 11 38 39 2 17 34 2 17 34 2 17 34 41 42 43 41 42 43 41 42 43 2 16 34 2 16 34 2 16 34 10 24 37 10 24 37 10 24 37 3 25 44 3 25 44 3 25 44 12 26 12 26 12 26 28 47 28 47 8 13 8 159.7949 -91.935 44.6742 -41.4093 -156.7135 70.1635 -167.7317 70.642 -50.7649 -82.6912 45.8692 162.3732 -49.7146 -171.9999 68.0769 143.6559 21.3706 -98.5526 52.632 176.6991 -65.7566 -138.605 -14.5379 103.0064 -4.5481 176.5506 -172.6608 8.4379 -39.6427 -161.3687 79.9139 158.0097 36.2837 -82.4337 14.0985 -167.1285 176.3586 -4.8684 2.6985 -176.0966 -12.0275 -134.3148 107.7916 176.9884 -0.5431 -7.04 175.4284 -179.9358 0.2462 3.8313 -175.9867 -179.3074 0.5056 0.2059 -179.981 179.428 -0.8704 -0.0831 179.6185 48.0708 170.7873 -71.4258 167.8772 -69.4063 48.3806 -71.0162 51.7003 169.4872 -45.5473 74.4181 -167.479 -165.0762 -45.1108 72.9921 74.6919 -165.3428 -47.2398 -50.7828 -176.385 62.9273 -164.3604 70.0375 -50.6503 68.9533 -56.6489 -177.3366 15.9803 136.6654 -103.1502 134.9375 -104.3774 15.807 -100.3056 20.3795 140.5639 -64.0331 56.3657 179.4825 61.0971 -178.5041 -55.3873 -179.5432 -59.1444 63.9724 57.9649 178.219 -62.1659 -65.0697 55.1845 174.7995 177.9144 -61.8315 57.7835 60.6833 -56.1351 -178.8008 -61.7545 -178.573 58.7613 -178.9083 64.2732 -58.3925 55.4635 174.104 -65.1926 -65.0407 53.5998 174.3032 176.7515 -64.6081 56.0954 -50.8658 -177.5709 60.9711 -171.3071 61.9878 -59.4702 68.4803 -58.2248 -179.6828 -74.4908 102.9684 51.3447 -131.1962 172.4148 -10.126 0.1163 178.8358 -177.2762 1.4433 -179.8016 0.517 1.4322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 394.25479999999976 AuxInfo=1/0/N:23,19,17,26,22,16,14,20,25,15,18,28,24,21,27,11,10,12,13,9,8,3,7,4,5,6,2,1/E:(25,26)/CRV:4.3,9.3,12.3,14.3,15.3,16.2,21.1,23.1,25.1,26.1/rA:49SOOOO1O1O1O1NNN2NNCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;;;;s9;s9;s15;s14;s2s16s17;s14;s10s19;s9s10s11;s11s15;s16;s3s20;s12s24;s25;s7s12s13;s8s13s26;s14;s15;s16;s17;s17;s18;s19;s19;s20;s22;s22;s10;s23;s23;s23;s24;s3;s12;s26;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632568 0.000000 8.411303 7.821773 0.000000 1.631389 2.565023 8.967201 0.000000 1.451113 2.487707 7.473039 2.488539 0.000000 1.451091 2.513049 9.664152 2.494590 2.515267 0.000000 7.894140 8.278434 4.998863 8.027539 6.598250 9.097999 0.000000 9.014590 9.303767 5.687689 9.910288 7.618686 9.812183 4.619063 0.000000 4.635328 3.407571 4.960056 5.422303 4.449546 5.709674 7.284296 7.999116 0.000000 6.565636 5.592067 2.785576 7.219816 5.999831 7.757265 6.380298 7.084559 2.341297 0.000000 6.728675 5.323897 5.037202 7.310793 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0.000000 1.835174 2.712363 9.943221 0.000000 1.605213 2.945146 8.258241 2.743005 0.000000 1.614727 2.869871 9.910564 2.874881 2.792115 0.000000 8.408332 8.549009 5.288792 9.280487 7.003055 9.530615 0.000000 9.999933 10.044137 5.738187 11.480934 8.872890 10.526167 4.690643 0.000000 4.899876 3.350293 5.009125 5.851730 5.091110 5.786553 7.438477 8.435147 0.000000 6.926315 5.606302 2.759965 7.899605 6.701052 7.887815 6.522225 7.291040 2.379805 0.000000 7.003186 5.253944 4.973157 7.657379 7.288737 7.887373 8.674867 9.635202 2.309694 2.417823 0.000000 7.727627 7.435162 3.138806 8.812148 6.609576 8.778052 2.342230 4.095599 5.623212 4.383551 6.692356 0.000000 8.933228 9.017795 4.964992 10.170506 7.641841 9.760912 2.353366 2.337686 7.579333 6.482063 8.838443 2.351906 0.000000 4.076189 3.014339 5.034385 5.305764 3.953278 4.986486 6.476140 7.473779 1.462748 2.929238 3.708286 4.835258 6.571933 0.000000 4.725215 2.873681 6.350374 5.370849 5.331437 5.541566 8.700261 9.876786 1.476421 3.631995 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2.403927 2.427805 5.466681 7.701688 8.263495 6.234349 7.740967 3.939987 3.736180 6.050437 8.223232 9.795278 2.538655 1.374529 0.000000 8.272048 8.274545 4.426902 9.338288 6.968019 9.286911 1.256751 3.657261 6.854639 5.785728 8.067985 1.416793 1.400471 5.906399 8.213108 8.949631 6.876938 8.233282 4.749719 4.407876 6.840786 8.955100 10.364251 3.836688 2.491300 2.885904 0.000000 9.162389 9.111436 4.682730 10.562373 8.026703 9.833498 3.692170 1.261376 7.414904 6.220980 8.594462 2.836279 1.432699 6.479941 8.866217 9.364257 7.142934 8.665599 5.030446 4.961727 7.358694 9.515256 10.881143 3.889789 2.476101 1.466103 2.541457 0.000000 3.595101 2.750184 5.367086 4.617381 3.260937 4.795498 6.051096 7.728726 2.121120 3.475443 4.227098 4.734243 6.520237 1.113818 2.940635 3.525922 2.171530 2.882308 2.188846 2.928642 3.148651 4.232865 4.774653 4.361607 4.816558 5.808068 5.687478 6.669983 0.000000 4.352326 2.536457 6.757745 4.665906 4.953559 5.391288 8.608943 10.294954 2.130987 4.163106 3.088682 7.153116 9.179348 2.923830 1.114588 2.161933 3.420767 2.799618 4.314731 4.621472 2.967753 2.233886 2.752831 6.150658 7.086537 8.151493 8.278538 9.227212 2.853078 0.000000 4.958848 3.360679 7.338766 5.991702 5.829687 5.130643 9.792175 10.065020 2.728722 4.727120 3.775498 7.987348 9.630537 3.341533 2.165351 1.111836 2.759776 2.142432 4.408367 5.248505 3.622539 2.826844 2.178064 6.453144 7.428449 8.087905 9.129645 9.249646 4.093825 3.074487 0.000000 2.911746 2.771775 6.763492 4.634074 2.856661 3.307856 7.102971 7.616485 3.395918 4.988033 5.678891 5.851541 6.972035 2.188142 3.975471 3.541116 1.106624 2.190307 2.901176 4.370856 4.641333 5.386966 4.770701 5.434980 5.635319 6.140442 6.568083 6.847817 2.447396 4.240981 3.771299 0.000000 4.285677 3.436703 6.330510 5.871915 4.563923 4.452400 7.933532 7.796922 2.779756 4.301555 4.738931 6.233292 7.492514 2.184777 3.385276 2.836875 1.107736 2.160331 2.731117 4.102551 3.842999 4.472121 4.245978 5.079471 5.648003 6.088637 7.188586 7.073346 3.084500 4.094480 2.554157 1.786395 0.000000 2.918661 2.123734 8.422105 4.237079 4.030647 2.680723 9.485120 9.985433 3.855225 6.070155 5.720549 8.120960 9.441166 3.527077 3.486273 2.195398 2.192805 1.108611 4.751777 6.018658 5.181780 4.812291 2.799703 7.263529 7.810551 8.375343 8.978334 9.237447 3.872002 3.794619 2.491658 2.527930 2.489507 0.000000 5.812703 4.988738 4.074859 7.290325 5.498409 6.381260 6.251201 5.912829 2.810924 2.748939 4.338290 4.215393 5.593067 2.181459 4.159300 4.461858 2.706763 4.107978 1.107117 2.172193 3.125759 4.848344 6.001891 2.746993 3.387326 3.886846 5.323217 5.071157 3.090215 4.840167 4.206453 3.112723 2.394013 4.762311 0.000000 5.160611 4.780494 4.250707 6.569476 4.399018 5.978421 4.763994 5.354026 3.387450 3.428921 5.233114 3.110784 4.477221 2.175705 4.714618 5.120049 2.920757 4.370888 1.104536 2.192644 3.910345 5.702252 6.593162 2.861041 2.838869 3.530653 4.011248 4.368167 2.431412 5.025352 5.215581 2.815255 3.190578 5.084308 1.790814 0.000000 6.297635 5.448078 2.806941 7.203580 5.625027 7.483294 4.568707 6.383097 3.165393 2.133438 4.107314 2.741997 5.010357 2.833725 4.467163 5.547150 4.322057 5.353441 2.181619 1.120058 2.941129 4.999964 6.894323 2.195132 2.836220 4.149596 4.040983 5.173162 2.758908 4.575647 5.806940 4.643482 4.739525 6.352628 3.089061 2.490906 0.000000 6.692610 4.801260 7.004753 6.932907 7.356789 7.533736 10.096373 11.454102 3.221095 4.390496 2.146032 8.349551 10.517821 4.598204 2.235185 3.299468 5.189486 4.633393 5.609498 5.475815 3.087197 1.103076 3.482248 6.789613 8.059015 9.122507 9.647895 10.395135 4.869064 2.425986 3.656711 6.206478 5.454328 5.466071 5.868949 6.572325 5.632149 0.000000 6.740977 4.873998 6.861960 7.378287 7.465955 7.277208 10.286375 10.894734 2.969240 4.190846 2.147681 8.327379 10.309606 4.323865 2.218224 2.705284 4.593546 4.162847 5.181795 5.303775 2.914921 1.111853 3.180543 6.464959 7.768126 8.628952 9.647902 9.958992 4.966897 3.071654 2.492274 5.693980 4.504316 4.818173 5.104748 6.216326 5.794967 1.787310 0.000000 7.918687 6.563300 2.335555 8.824356 7.669890 8.902304 6.805402 7.522788 3.303215 1.021733 2.664777 4.647909 6.751277 3.948073 4.409417 5.614100 5.265777 6.074799 3.394142 2.148709 2.074887 4.077690 6.881208 2.575045 4.050189 5.092866 6.062931 6.462990 4.436999 4.916829 5.528578 6.002809 5.258535 7.041483 3.582864 4.274986 2.671492 4.743678 4.621595 0.000000 4.242752 2.636580 9.115472 4.257064 5.522691 4.690291 10.741334 12.127756 4.153205 6.431468 5.026972 9.377933 11.199511 4.701479 2.810074 2.193003 4.321082 2.891889 6.206972 6.881326 5.146453 3.645194 1.103902 8.366423 9.239502 10.146706 10.412170 11.171903 4.730913 2.540469 3.103723 5.009329 4.841541 3.209860 6.492318 6.820690 6.962171 3.615038 3.831010 7.208951 0.000000 4.636254 3.290209 9.620626 5.110814 6.027858 4.496116 11.437808 12.163272 4.664594 6.941405 5.642996 9.933458 11.556909 5.098339 3.524795 2.196294 4.258034 2.817757 6.469728 7.379465 5.704603 4.274081 1.105232 8.732398 9.591099 10.303892 10.960228 11.339852 5.426214 3.762530 2.543389 4.932853 4.428699 2.576310 6.471279 7.084585 7.694513 4.542564 4.018300 7.753199 1.787382 0.000000 5.676833 3.942513 9.003782 5.980794 6.878006 5.928727 11.455855 12.352489 4.206046 6.245668 4.461402 9.799228 11.662141 5.114514 2.837672 2.188654 4.766448 3.541328 6.432694 6.994868 4.893433 2.976961 1.104634 8.357822 9.428900 10.269688 10.965742 11.441278 5.481934 3.139421 2.508362 5.676401 4.917864 3.794122 6.473328 7.243341 7.300978 3.015522 2.668596 6.899395 1.789185 1.784535 0.000000 8.070468 7.188072 2.040342 9.394368 7.529577 8.803829 5.723598 4.972164 4.383837 2.650674 4.887143 3.395746 4.791260 4.181488 5.810876 6.525345 5.138264 6.455246 2.784603 2.164258 3.848588 5.986879 8.025672 1.101792 2.141847 2.622549 4.626400 4.085692 4.831073 6.443887 6.231299 5.517250 4.857248 7.204214 2.501137 3.205179 3.091399 6.905391 6.303464 2.770928 8.488059 8.643659 8.289534 0.000000 9.061531 8.190872 0.991983 9.989470 8.296892 10.175618 4.689121 5.823425 5.451729 3.318759 5.475532 2.798889 4.710389 5.392698 6.762978 7.918602 6.787199 7.924968 4.291681 2.865551 4.635191 6.798935 9.284019 2.052580 2.593530 3.672073 3.990587 4.699875 5.530197 7.022945 7.947490 7.122960 6.907244 8.881532 4.698959 4.522814 2.795482 7.393168 7.457172 2.928194 9.465672 10.113318 9.499341 2.871867 0.000000 7.352979 6.974213 3.141477 8.271821 6.269844 8.539824 2.510429 5.114915 5.202855 4.045271 6.205347 1.022785 3.259374 4.514580 6.514360 7.467758 5.787673 6.992960 3.535615 2.783768 5.049555 7.134210 8.832459 2.676312 2.122724 3.335394 2.059350 3.856745 4.251864 6.530648 7.725866 5.752147 6.200398 7.893860 4.333843 3.162636 2.135316 7.742758 7.915824 4.320259 8.840345 9.557429 9.336023 3.725720 2.654462 0.000000 9.020537 8.586436 3.642586 10.512870 8.206216 9.590461 5.232475 2.710871 6.355626 4.967775 7.239742 3.402628 3.416771 5.712437 7.808923 8.283446 6.354196 7.856702 4.173401 4.048914 6.112983 8.221925 9.822971 2.781440 2.152507 1.090376 3.976008 2.193836 6.237038 8.391383 7.963249 6.350953 6.019358 8.426579 3.828542 3.953133 4.696368 9.179020 8.495432 5.132712 10.285335 10.286495 10.235648 2.410434 4.113109 4.258151 0.000000 2.324962 2.586719 10.182168 1.002423 3.540789 3.111446 9.980545 12.071987 5.775497 7.949691 7.403801 9.339041 10.820802 5.460483 5.055393 4.612121 4.987616 3.914609 6.898611 7.774377 7.018032 6.402415 4.314238 9.243125 9.617790 10.497133 9.977564 11.137607 4.886358 4.340661 5.617520 4.940036 5.920565 4.038170 7.492136 6.985878 7.500568 6.436353 6.906617 8.854006 3.495202 4.414953 5.257774 9.626563 10.283495 8.773926 10.913829 0.000000 9.490288 9.736951 5.949589 10.699713 8.116670 10.285417 2.565121 2.531458 8.507777 7.489631 9.830987 3.277560 1.025358 7.437157 9.893213 10.441667 8.139339 9.582891 6.189641 6.104228 8.568150 10.690916 11.890648 5.298686 3.785506 3.355478 2.066453 2.101083 7.320790 10.040764 10.517002 7.666611 8.309205 10.173504 6.521630 5.328544 5.944211 11.467230 11.280761 7.765450 12.009639 12.366261 12.546594 5.801596 5.640002 4.096992 4.261897 11.408581 0.000000 0.2201464 0.0876672 0.0696901 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= 316 316 316 317 318 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 18421 LenP2D= 55817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.16D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 312 312 312 312 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1779.61159917474 -1779.73294719531 -0.121348020571 -1779.67444839944 0.058498795876 -1779.44510474620 0.229343653238 -1780.50301611776 -1.057911371558 -1780.52003075618 -0.017014638420 -1780.55086661968 -0.030835863500 -1780.55689986232 -0.006033242643 -1780.55722321483 -0.000323352509 -1780.55727895415 -0.000055739327 -1780.55729436874 -0.000015414582 -1780.55703216006 0.000262208681 -1780.55703000322 0.000002156838 -1780.55703432053 -0.000004317317 -1780.55703827833 -0.000003957794 -1780.55703870979 -0.000000431462 -1780.55703872156 -0.000000011766 -1780.55703872235 -0.000000000790 -1780.55703872240 -0.000000000049 -1780.55703872251 -0.000000000119 -1780.55703872 20 1.776408626470e+03 -1.026091768665e+04 3.662100030400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 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. 1.81081663e+00 -4.84147113e-01 -4.42606535e-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 16 8 8 8 8 8 8 8 7 7 7 7 7 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 0.017456705 -0.024888039 -0.030248975 0.046356524 -0.062317616 -0.049667277 -0.014360836 -0.036271649 -0.002470614 0.007179009 0.005069306 -0.071737662 -0.158295685 0.016318614 0.008719740 0.098896416 0.090278772 0.097919647 -0.003682354 0.017611369 -0.035486426 -0.030332673 0.027643101 0.037344431 -0.008133078 0.020164744 0.011802999 -0.009762700 -0.012121625 0.006399056 0.001920634 -0.012309299 -0.004951322 0.003807135 -0.004188927 -0.004813734 -0.000013067 0.003104319 -0.007629438 -0.005331062 0.003772741 0.004054661 0.006908315 -0.001651426 0.007139784 0.010405606 0.007271033 -0.017225832 -0.004732130 -0.022020403 0.022184070 -0.021586693 -0.011879197 0.037518976 0.004647166 0.003584548 -0.003038238 0.021924351 0.002671409 0.012806328 -0.010116564 -0.008228744 -0.004655579 0.002319100 -0.013238774 -0.006150918 0.002359392 0.002376907 0.000513332 0.009672191 0.008330405 0.003120176 0.009961685 -0.011410841 0.006012934 -0.014998446 0.017212761 0.011072107 -0.004230502 0.000158856 0.010790575 0.029806306 -0.040620222 0.000161471 -0.001431515 0.010000058 -0.007770215 0.006653441 0.007551051 -0.006714560 -0.005901983 0.000127228 0.004629052 0.000495355 0.009005051 -0.007010341 0.000498501 -0.007469372 0.004052255 0.005029855 0.003247231 0.006835627 0.000346819 -0.003398864 0.004393562 -0.003695617 0.004129006 -0.001969543 -0.007367806 0.011008778 -0.011243086 0.004141706 -0.004069253 -0.002586548 0.005346253 -0.001517651 0.007902050 0.000465384 -0.004767014 -0.000674840 0.001175955 0.002803745 -0.005231077 0.004714245 0.003339001 0.004381549 0.001768641 -0.005891417 0.000140711 -0.000493624 -0.000293896 0.001613324 -0.002724084 0.000160755 -0.018640839 0.000164373 0.006182357 -0.008382102 -0.000768274 -0.000901268 0.003710716 0.007261539 0.000079839 -0.003544052 -0.003723908 0.006252514 -0.003375915 0.158295685 0.024227763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1780.66351268476 -1780.66353162094 -0.000018936181 -1780.66344599685 0.000085624093 -1780.66352709628 -0.000081099440 -1780.66352369955 0.000003396734 -1780.66353312671 -0.000009427160 -1780.66353319482 -0.000000068110 -1780.66353321450 -0.000000019680 -1780.66353321544 -0.000000000940 -1780.66353321567 -0.000000000226 -1780.66353321568 -0.000000000016 -1780.66353321573 -0.000000000051 -1780.66353321563 0.000000000107 -1780.66353322 13 1.773423404605e+03 -1.003616190961e+04 3.552202073656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.583741 0.591071 0.597512 0.604975 0.606577 0.611779 0.626524 0.631627 0.647860 0.656886 0.670068 0.686556 0.698574 0.707105 0.713658 0.714942 0.725832 0.728392 0.747506 0.755209 0.757514 0.759873 0.775311 0.782781 0.789651 0.793184 0.803999 0.807800 0.810805 0.829790 0.838095 0.845713 0.848378 0.850480 0.868278 0.886449 0.892279 0.895442 0.912056 0.912972 0.921669 0.922500 0.952202 0.956587 0.965860 0.981575 0.992420 1.009874 1.016646 1.025955 1.034403 1.053039 1.059287 1.078647 1.092028 1.099024 1.107740 1.114833 1.134369 1.140139 1.151472 1.170257 1.174237 1.186874 1.189346 1.230272 1.253961 1.299429 1.300093 1.315141 1.326002 1.338532 1.361357 1.383315 1.413097 1.436621 1.460855 1.502577 1.524728 1.552058 1.621446 1.631198 1.681204 1.690890 1.733198 4.997395 5.016619 5.051916 7.116623 22.309025 22.370413 22.405453 22.448453 22.467495 22.515299 22.553922 22.567352 22.600120 22.609973 22.632050 22.643453 22.647997 22.671510 22.677218 31.413176 31.462073 31.486334 31.521438 31.588791 41.335613 41.368559 41.386783 41.466740 41.493124 41.506918 41.535097 191.314906 121.098657 29.118528 29.118404 29.117924 29.118096 29.118043 29.117557 29.117347 22.043707 22.043812 22.044709 22.045276 22.047860 15.958789 15.957593 15.955653 15.957896 15.956635 15.958888 15.959016 15.959109 15.958009 15.952858 15.955824 15.957283 15.957340 15.955661 15.956499 18.409708 17.472429 17.476744 17.480463 2.582070 2.268739 2.452723 2.559190 2.310174 2.746544 2.094728 2.887294 2.243111 2.188922 1.874876 1.765956 1.790998 1.581568 1.720797 1.631168 1.615660 1.557187 2.614368 1.886491 1.943812 1.735453 1.506378 1.551366 1.530999 1.507566 1.535826 1.598869 1.471629 1.761232 1.670408 1.351004 2.040128 1.559130 1.430276 1.429312 1.312960 2.362964 1.486085 1.413318 1.512034 1.552744 1.653954 1.337065 1.335099 1.877775 1.927019 1.337032 2.087223 1.568461 2.258006 1.671636 1.325409 1.359195 1.300195 1.477988 1.399541 1.568226 1.717196 1.578646 1.634208 1.339304 1.699249 2.256768 2.239077 2.202208 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 0.74119 1.22715 0.97969 1.00402 1.20798 0.48145 1.79573 1.79598 1.79472 0.20888 0.21005 0.20916 0.68419 0.67188 0.66984 0.33603 0.47791 0.35346 1.13273 0.85899 0.96769 0.97131 1.30476 0.90260 1.08433 0.51501 0.34227 0.35680 1.13238 0.85941 0.94825 0.92138 1.27352 1.08867 1.06490 0.46951 0.38368 0.27017 1.13267 0.85913 0.97071 0.96026 1.06759 1.22460 1.04068 0.33884 0.49767 0.43947 1.13291 0.85880 0.98979 1.01355 0.86863 1.17195 1.20693 0.30450 0.45767 0.46480 1.13291 0.85882 0.98811 1.01229 1.16837 1.14530 0.93285 0.45632 0.45025 0.33618 1.13253 0.85917 0.97657 0.85133 1.18438 1.12880 1.06416 0.41136 0.35868 0.26295 1.13254 0.85914 0.97757 0.85727 1.07545 1.16667 1.12638 0.32366 0.39511 0.31582 1.15912 0.83110 0.81304 0.72132 0.94528 0.95415 1.20180 0.13374 0.09616 0.44436 1.15904 0.83125 0.81228 0.73871 0.94661 0.96973 1.22519 0.08836 0.13768 0.46999 1.15982 0.83030 0.88230 0.77250 0.85883 1.06639 0.96674 -0.03428 0.30248 0.30595 1.15912 0.83110 0.82311 0.75330 1.06192 1.05519 1.01263 0.31550 0.25379 0.17461 1.15921 0.83107 0.83431 0.72076 1.06429 1.06752 0.98271 0.32012 0.33075 0.07436 1.17434 0.81412 0.73022 0.56374 0.86145 0.80893 0.92607 -0.00844 -0.02045 0.14731 1.17438 0.81402 0.73453 0.56328 0.76224 0.90693 0.91785 -0.01439 0.04250 0.14845 1.17436 0.81399 0.72832 0.57279 0.87936 0.83556 0.89638 -0.00928 0.05098 0.14144 1.17427 0.81411 0.72321 0.64813 0.85874 0.92257 0.89221 0.04521 0.25415 0.17724 1.17450 0.81392 0.73912 0.63051 0.90814 0.86018 0.75824 0.10233 0.08018 0.06190 1.17425 0.81412 0.72074 0.66250 0.87221 0.90535 0.90048 0.09180 0.17739 0.13094 1.17436 0.81408 0.72723 0.57367 0.84980 0.82195 0.91634 0.01910 0.02243 0.15904 1.17440 0.81434 0.78578 0.16146 0.87183 0.86385 0.81699 -0.01532 0.17501 0.18706 1.17435 0.81413 0.73278 0.68235 0.84362 0.83739 0.94858 0.12648 0.12087 0.24421 1.17422 0.81432 0.72214 0.72063 0.85849 0.92905 0.92896 0.13762 0.23305 0.22653 1.17442 0.81389 0.73534 0.63989 0.86546 0.78150 0.91013 0.08371 0.09132 0.22587 1.17443 0.81399 0.76828 0.29304 0.87165 0.83514 0.84683 0.02686 0.01967 -0.10795 1.17427 0.81411 0.74524 0.57698 0.85102 0.87154 0.93206 0.12464 0.16454 0.17432 1.17445 0.81439 0.79223 0.13679 0.81744 0.82290 0.86563 0.19805 0.15831 0.08964 1.17455 0.81408 0.79298 0.22824 0.83866 0.83540 0.81432 0.13514 0.14370 0.04992 0.51277 0.21845 0.51274 0.22583 0.51128 0.25827 0.51000 0.23912 0.50996 0.26263 0.51299 0.20110 0.50976 0.27007 0.51137 0.25351 0.51636 0.27026 0.51470 0.25460 0.51113 0.27388 0.48203 0.17365 0.50893 0.26325 0.50957 0.26860 0.51064 0.25638 0.51276 0.22188 0.48548 0.16381 0.48658 0.17122 0.50719 0.22453 0.47264 0.14332 0.48086 0.14909 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 S O O O O O O O N N N N N 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 1.150686 -0.436491 -0.411858 -0.531622 -0.469540 -0.481382 -0.229927 -0.229611 -0.300062 -0.378836 -0.111044 -0.440279 -0.385092 0.002725 -0.049793 -0.083893 -0.509829 -0.129018 -0.449781 -0.077998 0.164604 -0.524763 -0.745001 -0.321517 0.458061 -0.428721 0.130177 0.173007 0.268781 0.261432 0.230448 0.250872 0.227412 0.285912 0.220172 0.235121 0.213384 0.230700 0.214994 0.344325 0.227821 0.221830 0.232983 0.265357 0.350715 0.342192 0.268274 0.384033 0.370043 0.00000 1.27379526e+00 -1.49222669e+00 1.75131735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2377 -3.7929 0.4451 5.0066 -176.5257 -215.3445 -181.2502 1.1270 10.7544 3.5931 14.5145 -24.3044 9.7899 1.1270 10.7544 3.5931 170.1408 -70.5406 17.2036 -111.1384 -93.5336 -86.2992 26.4248 -78.1011 23.3748 -24.2166 -13451.0655 -5654.2794 -1237.6218 -380.0191 465.2621 -686.5265 97.8322 171.8864 126.6307 -3217.5318 -2794.3906 -1107.9222 -48.9457 41.1704 -8.5665 0 -1780.6635332 3.339E-9 1.811E-5 10.7911596,-18.069732,7.2785725,0.837883,7.995661,2.6713774 C01 [X(C15H21N5O7S1)] 1.2737953 -1.4922267 0.1751317 @ 0.000096536 0.000003164 0.000014808 -0.000003142 0.000029805 -0.000066731 0.000011256 0.000040857 0.000018815 -0.000034578 -0.000010389 0.000056474 -0.000030515 0.000005798 -0.000024130 -0.000014442 -0.000022242 -0.000063981 0.000003724 0.000002753 -0.000013579 -0.000008543 0.000017278 -0.000000279 0.000000624 -0.000013626 0.000044590 0.000002149 -0.000014487 0.000002072 -0.000014288 -0.000007768 -0.000005490 0.000004155 -0.000012686 0.000002583 0.000005992 0.000012895 -0.000030377 -0.000007984 0.000014604 -0.000006274 0.000006703 -0.000007628 0.000008057 -0.000001451 0.000024333 -0.000004444 -0.000003440 0.000005097 -0.000003963 -0.000006618 -0.000051411 0.000057678 0.000002904 -0.000008485 -0.000013363 0.000001816 0.000026530 0.000010281 -0.000001287 0.000001304 -0.000000428 0.000010325 0.000003188 0.000002564 0.000003458 -0.000003692 0.000003233 -0.000012391 -0.000056826 -0.000020683 -0.000000090 0.000018639 -0.000004904 -0.000011753 0.000017222 0.000001497 -0.000010296 0.000009525 0.000011955 0.000017131 -0.000020513 0.000016596 0.000002911 -0.000000635 -0.000006425 0.000001144 -0.000003336 -0.000006519 -0.000001772 -0.000002670 0.000005863 0.000007107 0.000001707 -0.000009154 0.000001315 -0.000000395 -0.000002872 0.000001722 0.000005657 -0.000002283 0.000000243 0.000002853 0.000003601 -0.000001275 0.000002420 -0.000000082 -0.000001815 -0.000001463 -0.000001751 -0.000004435 -0.000005601 0.000006488 -0.000004941 0.000000544 0.000008773 -0.000003787 0.000001295 0.000009388 -0.000000657 -0.000005600 -0.000000206 -0.000000098 -0.000002175 0.000000307 -0.000004464 -0.000004328 0.000003524 -0.000001560 0.000011252 0.000009321 -0.000005428 -0.000004572 0.000004417 0.000002314 0.000000895 -0.000001571 0.000001923 0.000006869 0.000000595 0.000004392 -0.000010985 -0.000010962 0.000001206 0.000005027 -0.000003031 394.25479999999976 AuxInfo=1/0/N:23,19,17,26,22,16,14,20,25,15,18,28,24,21,27,11,10,12,13,9,8,3,7,4,5,6,2,1/E:(25,26)/CRV:4.3,9.3,12.3,14.3,15.3,16.2,21.1,23.1,25.1,26.1/rA:49SOOOO1O1O1O1NNN2NNCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;;;;s9;s9;s15;s14;s2s16s17;s14;s10s19;s9s10s11;s11s15;s16;s3s20;s12s24;s25;s7s12s13;s8s13s26;s14;s15;s16;s17;s17;s18;s19;s19;s20;s22;s22;s10;s23;s23;s23;s24;s3;s12;s26;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000115005 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H21N5O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.25479999999976 0 1 AuxInfo=1/0/N:23,19,17,26,22,16,14,20,25,15,18,28,24,21,27,11,10,12,13,9,8,3,7,4,5,6,2,1/E:(25,26)/CRV:4.3,9.3,12.3,14.3,15.3,16.2,21.1,23.1,25.1,26.1/rA:49SOOOO1O1O1O1NNN2NNCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;;;;s9;s9;s15;s14;s2s16s17;s14;s10s19;s9s10s11;s11s15;s16;s3s20;s12s24;s25;s7s12s13;s8s13s26;s14;s15;s16;s17;s17;s18;s19;s19;s20;s22;s22;s10;s23;s23;s23;s24;s3;s12;s26;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24553.inp" -scrdir="/scratch/" chk=000115005-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115005 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 32 16 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000370 0.000079 0.100087 0.024636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.861967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2929.8728398331 330 768 330 109 109 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.25479999999976 AuxInfo=1/0/N:23,19,17,26,22,16,14,20,25,15,18,28,24,21,27,11,10,12,13,9,8,3,7,4,5,6,2,1/E:(25,26)/CRV:4.3,9.3,12.3,14.3,15.3,16.2,21.1,23.1,25.1,26.1/rA:49SOOOO1O1O1O1NNN2NNCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;;;;s9;s9;s15;s14;s2s16s17;s14;s10s19;s9s10s11;s11s15;s16;s3s20;s12s24;s25;s7s12s13;s8s13s26;s14;s15;s16;s17;s17;s18;s19;s19;s20;s22;s22;s10;s23;s23;s23;s24;s3;s12;s26;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.911152 0.000000 8.905075 7.939997 0.000000 1.835175 2.712363 9.943222 0.000000 1.605213 2.945146 8.258241 2.743006 0.000000 1.614726 2.869870 9.910564 2.874881 2.792115 0.000000 8.408332 8.549009 5.288792 9.280488 7.003055 9.530615 0.000000 9.999934 10.044137 5.738187 11.480935 8.872890 10.526168 4.690643 0.000000 4.899876 3.350293 5.009125 5.851730 5.091109 5.786552 7.438477 8.435148 0.000000 6.926315 5.606302 2.759965 7.899605 6.701051 7.887815 6.522225 7.291040 2.379805 0.000000 7.003186 5.253945 4.973157 7.657380 7.288737 7.887373 8.674867 9.635203 2.309695 2.417823 0.000000 7.727628 7.435162 3.138805 8.812149 6.609576 8.778052 2.342231 4.095599 5.623212 4.383551 6.692356 0.000000 8.933228 9.017795 4.964992 10.170507 7.641840 9.760912 2.353366 2.337686 7.579333 6.482063 8.838443 2.351906 0.000000 4.076190 3.014339 5.034385 5.305764 3.953278 4.986486 6.476140 7.473779 1.462748 2.929238 3.708286 4.835258 6.571933 0.000000 4.725214 2.873680 6.350375 5.370849 5.331436 5.541566 8.700261 9.876787 1.476421 3.631995 2.473012 7.015722 8.988718 2.578684 0.000000 4.176966 2.414341 7.429320 5.015838 5.118131 4.575678 9.483869 10.259098 2.475615 4.764515 3.759486 7.844833 9.580519 3.043678 1.544738 0.000000 3.343543 2.497934 6.347617 4.876094 3.580959 3.814565 7.473142 7.972052 2.439279 4.253122 4.666180 5.961127 7.349164 1.550630 2.975834 2.584912 0.000000 2.836793 1.489061 7.506347 4.072528 3.732868 3.197977 8.717988 9.513444 2.826662 5.100804 4.781110 7.300320 8.805655 2.566281 2.519081 1.560686 1.545945 0.000000 5.289114 4.506406 3.865755 6.632998 4.822038 6.107689 5.530570 6.025790 2.444200 2.472821 4.176799 3.616654 5.267429 1.547673 3.857545 4.387605 2.576418 3.938633 0.000000 6.442760 5.483058 2.486555 7.542611 5.913818 7.443179 5.172233 6.085195 2.803688 1.468596 3.728069 3.042525 5.113432 2.560684 4.242735 5.195118 3.933012 5.082513 1.550688 0.000000 6.257700 4.695366 4.132392 7.112456 6.333160 7.182684 7.483821 8.410074 1.397011 1.381088 1.328880 5.484849 7.583828 2.561673 2.340448 3.575524 3.718504 4.189833 2.861189 2.478411 0.000000 6.282117 4.405366 6.316991 6.809577 6.877757 7.046901 9.502617 10.530728 2.337805 3.607813 1.504474 7.644078 9.730209 3.764649 1.569157 2.657832 4.325376 3.963739 4.696553 4.679488 2.251606 0.000000 4.595336 2.926545 8.827527 4.988487 5.844174 4.829844 10.817713 11.780481 3.852229 6.106595 4.676663 9.278306 11.048331 4.487037 2.561312 1.540265 3.962000 2.586620 5.897332 6.636748 4.813848 3.273534 0.000000 7.753119 6.933220 1.484402 8.954680 7.081485 8.656787 4.831771 4.967570 4.239830 2.427900 4.838475 2.492929 4.273715 3.944478 5.691405 6.561848 5.122722 6.419242 2.572934 1.553485 3.722928 5.964590 8.041855 0.000000 7.920604 7.453836 2.481818 9.180959 6.986142 8.805528 3.633970 3.653971 5.266805 3.819619 6.222535 1.401476 2.760151 4.589607 6.733342 7.476403 5.619411 7.042493 3.128266 2.588137 5.019891 7.236553 8.977449 1.517266 0.000000 8.621710 8.294713 3.439234 10.029749 7.665497 9.321260 4.142295 2.431881 6.230598 4.878655 7.247045 2.403926 2.427805 5.466681 7.701689 8.263495 6.234350 7.740967 3.939987 3.736180 6.050437 8.223233 9.795279 2.538656 1.374528 0.000000 8.272049 8.274546 4.426902 9.338289 6.968019 9.286911 1.256750 3.657262 6.854639 5.785728 8.067985 1.416794 1.400471 5.906399 8.213109 8.949631 6.876939 8.233283 4.749719 4.407876 6.840786 8.955101 10.364252 3.836689 2.491300 2.885904 0.000000 9.162389 9.111435 4.682730 10.562373 8.026702 9.833498 3.692170 1.261376 7.414903 6.220979 8.594461 2.836279 1.432700 6.479940 8.866217 9.364257 7.142934 8.665599 5.030446 4.961727 7.358694 9.515256 10.881143 3.889789 2.476101 1.466102 2.541458 0.000000 3.595101 2.750185 5.367086 4.617382 3.260937 4.795498 6.051096 7.728726 2.121119 3.475443 4.227098 4.734243 6.520237 1.113818 2.940635 3.525923 2.171531 2.882309 2.188846 2.928642 3.148650 4.232866 4.774654 4.361607 4.816558 5.808068 5.687478 6.669983 0.000000 4.352327 2.536457 6.757746 4.665906 4.953559 5.391287 8.608944 10.294955 2.130987 4.163106 3.088682 7.153117 9.179349 2.923831 1.114588 2.161933 3.420767 2.799618 4.314732 4.621472 2.967753 2.233886 2.752830 6.150658 7.086538 8.151493 8.278539 9.227212 2.853079 0.000000 4.958849 3.360680 7.338766 5.991703 5.829686 5.130643 9.792175 10.065021 2.728723 4.727120 3.775499 7.987348 9.630538 3.341534 2.165351 1.111836 2.759777 2.142432 4.408368 5.248505 3.622539 2.826844 2.178064 6.453144 7.428450 8.087905 9.129646 9.249646 4.093826 3.074487 0.000000 2.911746 2.771775 6.763491 4.634074 2.856660 3.307856 7.102971 7.616485 3.395918 4.988033 5.678891 5.851541 6.972034 2.188142 3.975471 3.541117 1.106624 2.190308 2.901176 4.370856 4.641332 5.386966 4.770702 5.434980 5.635319 6.140442 6.568083 6.847816 2.447396 4.240982 3.771300 0.000000 4.285677 3.436703 6.330510 5.871915 4.563922 4.452400 7.933533 7.796923 2.779756 4.301555 4.738931 6.233293 7.492514 2.184777 3.385275 2.836875 1.107736 2.160330 2.731118 4.102552 3.842999 4.472121 4.245978 5.079471 5.648004 6.088638 7.188587 7.073346 3.084500 4.094479 2.554158 1.786395 0.000000 2.918661 2.123734 8.422105 4.237080 4.030647 2.680723 9.485121 9.985434 3.855225 6.070155 5.720550 8.120961 9.441166 3.527078 3.486273 2.195399 2.192805 1.108611 4.751778 6.018658 5.181780 4.812292 2.799703 7.263529 7.810551 8.375344 8.978334 9.237447 3.872003 3.794620 2.491658 2.527931 2.489507 0.000000 5.812704 4.988739 4.074859 7.290326 5.498409 6.381261 6.251201 5.912829 2.810924 2.748939 4.338290 4.215393 5.593067 2.181460 4.159300 4.461859 2.706764 4.107979 1.107117 2.172193 3.125758 4.848344 6.001892 2.746993 3.387327 3.886846 5.323217 5.071157 3.090216 4.840168 4.206454 3.112723 2.394014 4.762312 0.000000 5.160612 4.780495 4.250707 6.569477 4.399018 5.978421 4.763994 5.354026 3.387450 3.428921 5.233115 3.110784 4.477221 2.175705 4.714619 5.120049 2.920758 4.370889 1.104536 2.192644 3.910345 5.702253 6.593163 2.861041 2.838869 3.530653 4.011248 4.368166 2.431413 5.025352 5.215582 2.815254 3.190578 5.084309 1.790814 0.000000 6.297635 5.448078 2.806941 7.203581 5.625027 7.483294 4.568707 6.383098 3.165393 2.133437 4.107314 2.741997 5.010357 2.833724 4.467164 5.547150 4.322058 5.353442 2.181619 1.120058 2.941129 4.999964 6.894324 2.195132 2.836221 4.149596 4.040984 5.173162 2.758907 4.575647 5.806940 4.643482 4.739525 6.352628 3.089061 2.490906 0.000000 6.692610 4.801260 7.004753 6.932907 7.356788 7.533736 10.096373 11.454103 3.221095 4.390496 2.146033 8.349551 10.517821 4.598204 2.235185 3.299467 5.189486 4.633392 5.609498 5.475815 3.087197 1.103075 3.482248 6.789613 8.059015 9.122507 9.647896 10.395134 4.869064 2.425986 3.656710 6.206478 5.454328 5.466071 5.868949 6.572325 5.632149 0.000000 6.740978 4.873999 6.861960 7.378288 7.465955 7.277208 10.286376 10.894734 2.969240 4.190846 2.147682 8.327379 10.309606 4.323865 2.218224 2.705284 4.593546 4.162847 5.181796 5.303775 2.914922 1.111853 3.180544 6.464959 7.768127 8.628953 9.647903 9.958992 4.966898 3.071654 2.492274 5.693981 4.504316 4.818174 5.104748 6.216327 5.794967 1.787310 0.000000 7.918687 6.563300 2.335555 8.824356 7.669890 8.902303 6.805402 7.522788 3.303215 1.021733 2.664776 4.647909 6.751277 3.948073 4.409417 5.614099 5.265777 6.074799 3.394142 2.148709 2.074886 4.077689 6.881208 2.575045 4.050189 5.092866 6.062932 6.462990 4.436998 4.916829 5.528578 6.002809 5.258535 7.041483 3.582864 4.274986 2.671492 4.743678 4.621595 0.000000 4.242752 2.636580 9.115472 4.257063 5.522690 4.690291 10.741334 12.127757 4.153205 6.431468 5.026973 9.377933 11.199511 4.701479 2.810074 2.193003 4.321082 2.891889 6.206972 6.881326 5.146453 3.645194 1.103902 8.366423 9.239503 10.146706 10.412171 11.171903 4.730913 2.540468 3.103724 5.009330 4.841541 3.209860 6.492318 6.820691 6.962171 3.615038 3.831011 7.208951 0.000000 4.636254 3.290209 9.620626 5.110814 6.027858 4.496116 11.437808 12.163272 4.664593 6.941405 5.642996 9.933457 11.556908 5.098339 3.524794 2.196293 4.258033 2.817756 6.469727 7.379464 5.704602 4.274080 1.105231 8.732398 9.591099 10.303892 10.960228 11.339852 5.426214 3.762529 2.543388 4.932853 4.428698 2.576310 6.471279 7.084585 7.694513 4.542563 4.018300 7.753198 1.787382 0.000000 5.676833 3.942514 9.003782 5.980794 6.878006 5.928726 11.455856 12.352490 4.206046 6.245668 4.461402 9.799228 11.662141 5.114514 2.837672 2.188654 4.766448 3.541328 6.432695 6.994868 4.893434 2.976961 1.104633 8.357822 9.428900 10.269688 10.965743 11.441278 5.481934 3.139421 2.508362 5.676401 4.917864 3.794122 6.473328 7.243341 7.300979 3.015522 2.668596 6.899394 1.789186 1.784534 0.000000 8.070468 7.188072 2.040342 9.394369 7.529577 8.803829 5.723598 4.972164 4.383838 2.650674 4.887144 3.395745 4.791259 4.181487 5.810876 6.525345 5.138265 6.455247 2.784604 2.164258 3.848588 5.986879 8.025673 1.101792 2.141847 2.622549 4.626400 4.085692 4.831073 6.443888 6.231300 5.517250 4.857249 7.204214 2.501136 3.205179 3.091399 6.905391 6.303465 2.770929 8.488060 8.643659 8.289535 0.000000 9.061532 8.190873 0.991983 9.989471 8.296891 10.175618 4.689121 5.823425 5.451729 3.318759 5.475531 2.798889 4.710389 5.392698 6.762979 7.918601 6.787200 7.924968 4.291681 2.865551 4.635191 6.798935 9.284019 2.052580 2.593530 3.672072 3.990588 4.699875 5.530197 7.022945 7.947490 7.122960 6.907244 8.881533 4.698958 4.522814 2.795482 7.393168 7.457172 2.928195 9.465672 10.113318 9.499342 2.871866 0.000000 7.352979 6.974213 3.141476 8.271821 6.269844 8.539824 2.510429 5.114915 5.202855 4.045271 6.205346 1.022786 3.259374 4.514580 6.514361 7.467758 5.787673 6.992960 3.535615 2.783768 5.049555 7.134210 8.832459 2.676311 2.122723 3.335393 2.059351 3.856745 4.251864 6.530648 7.725866 5.752146 6.200398 7.893860 4.333843 3.162637 2.135316 7.742758 7.915824 4.320258 8.840345 9.557428 9.336023 3.725720 2.654462 0.000000 9.020538 8.586437 3.642586 10.512870 8.206215 9.590462 5.232475 2.710871 6.355626 4.967775 7.239742 3.402628 3.416771 5.712437 7.808923 8.283446 6.354197 7.856703 4.173401 4.048915 6.112984 8.221926 9.822972 2.781440 2.152507 1.090377 3.976009 2.193835 6.237038 8.391383 7.963250 6.350953 6.019359 8.426580 3.828542 3.953133 4.696368 9.179020 8.495433 5.132713 10.285336 10.286494 10.235649 2.410434 4.113109 4.258151 0.000000 2.324961 2.586718 10.182168 1.002422 3.540788 3.111445 9.980545 12.071987 5.775496 7.949691 7.403801 9.339041 10.820801 5.460483 5.055393 4.612120 4.987615 3.914609 6.898610 7.774377 7.018031 6.402415 4.314237 9.243125 9.617790 10.497133 9.977563 11.137606 4.886358 4.340661 5.617520 4.940036 5.920565 4.038170 7.492136 6.985878 7.500568 6.436353 6.906617 8.854005 3.495201 4.414952 5.257774 9.626563 10.283494 8.773926 10.913829 0.000000 9.490289 9.736952 5.949590 10.699714 8.116670 10.285418 2.565121 2.531458 8.507777 7.489631 9.830987 3.277561 1.025358 7.437157 9.893213 10.441667 8.139339 9.582892 6.189641 6.104228 8.568150 10.690916 11.890649 5.298687 3.785506 3.355477 2.066453 2.101083 7.320790 10.040765 10.517003 7.666611 8.309206 10.173504 6.521630 5.328544 5.944211 11.467230 11.280762 7.765450 12.009639 12.366261 12.546594 5.801595 5.640002 4.096992 4.261896 11.408581 0.000000 C15H21N5O7S 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 0 394.25479999999976 AuxInfo=1/0/N:23,19,17,26,22,16,14,20,25,15,18,28,24,21,27,11,10,12,13,9,8,3,7,4,5,6,2,1/E:(25,26)/CRV:4.3,9.3,12.3,14.3,15.3,16.2,21.1,23.1,25.1,26.1/rA:49SOOOO1O1O1O1NNN2NNCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;;;;s9;s9;s15;s14;s2s16s17;s14;s10s19;s9s10s11;s11s15;s16;s3s20;s12s24;s25;s7s12s13;s8s13s26;s14;s15;s16;s17;s17;s18;s19;s19;s20;s22;s22;s10;s23;s23;s23;s24;s3;s12;s26;s4;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2201464 0.0876671 0.0696901 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= 23005 NPrTT= 117053 LenC2= 18421 LenP2D= 55817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.16D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 315 315 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1779.67046978770 -1779.74009076246 -0.069620974756 -1773.83268676709 5.907403995369 -1779.66903832617 -5.836351559081 -1774.84086256837 4.828175757804 -1780.13487425043 -5.294011682062 -1779.19191537780 0.942958872628 -1780.35931677909 -1.167401401288 -1780.61309150395 -0.253774724856 -1780.63622052895 -0.023129025009 -1780.64963644170 -0.013415912746 -1780.65826324061 -0.008626798905 -1780.66127421788 -0.003010977276 -1780.66236226715 -0.001088049271 -1780.66265593691 -0.000293669757 -1780.66307918771 -0.000423250804 -1780.66327310139 -0.000193913676 -1780.66326497533 0.000008126065 -1780.66328195156 -0.000016976238 -1780.66348144639 -0.000199494831 -1780.66348359830 -0.000002151906 -1780.66340372536 0.000079872942 -1780.66347417510 -0.000070449743 -1780.66348143675 -0.000007261651 -1780.66348595882 -0.000004522062 -1780.66348671789 -0.000000759078 -1780.66348671915 -0.000000001252 -1780.66348671950 -0.000000000357 -1780.66348671959 -0.000000000085 -1780.66348671957 0.000000000017 -1780.66348671961 -0.000000000038 -1780.66348672 31 1.773423854785e+03 -1.003616283808e+04 3.552202656746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652360 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.29D+04 1.12D+02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.91D+03 1.27D+01. 147 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.34D+01 4.62D-01. 147 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.64D-02 1.86D-02. 116 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 3.08D-06 1.26D-04. 16 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.16D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.30D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 723 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.788 54.708 399.524 14.230 -1.249 209.368 914.053 955.4102868 .136 32.183 -42.673 507.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11741.600S 2017-08-22T08:19:13.000+02:00 -88.34511 -18.82971 -18.82816 -18.81558 -18.81551 -18.81171 -18.77491 -18.76611 -14.09422 -14.07378 -14.03672 -14.03633 -13.97524 -10.07450 -10.04019 -10.01379 -10.01198 -10.00461 -9.99149 -9.98910 -9.97389 -9.95691 -9.94706 -9.94167 -9.94135 -9.93229 -9.93151 -9.90801 -7.93408 -5.95373 -5.95301 -5.95147 -1.03556 -1.01266 -0.98102 -0.97647 -0.94891 -0.94821 -0.94029 -0.92898 -0.92340 -0.87339 -0.86623 -0.82618 -0.77168 -0.75842 -0.74436 -0.73009 -0.68728 -0.67114 -0.65614 -0.64059 -0.63374 -0.61961 -0.59959 -0.58834 -0.57620 -0.56827 -0.54126 -0.53280 -0.53018 -0.51561 -0.50956 -0.49516 -0.48172 -0.47641 -0.46722 -0.45941 -0.45534 -0.44511 -0.44227 -0.43801 -0.42657 -0.42398 -0.41707 -0.41288 -0.40966 -0.39526 -0.39398 -0.38641 -0.38379 -0.37920 -0.37763 -0.37477 -0.36278 -0.36036 -0.35934 -0.35500 -0.35278 -0.34982 -0.33052 -0.32459 -0.32259 -0.31878 -0.31815 -0.30434 -0.30401 -0.29026 -0.28799 -0.27828 -0.27613 -0.26596 -0.26580 -0.26286 -0.24467 -0.23368 -0.22137 -0.21776 -0.17983 -0.17075 -0.11352 -0.10857 -0.06099 -0.04922 -0.01375 -0.00168 0.00675 0.01909 0.02358 0.03382 0.04083 0.05266 0.06031 0.06243 0.06357 0.07064 0.07400 0.08304 0.08559 0.08900 0.09621 0.10032 0.10501 0.10581 0.10813 0.11602 0.11890 0.12291 0.12736 0.13233 0.13844 0.14030 0.14118 0.14336 0.15276 0.15674 0.15995 0.16543 0.17487 0.17756 0.18163 0.18790 0.19253 0.20678 0.20973 0.21253 0.22276 0.23115 0.23309 0.23824 0.24568 0.25195 0.25591 0.25660 0.26857 0.27069 0.27428 0.28553 0.29104 0.29753 0.29992 0.30741 0.30995 0.32021 0.32216 0.33202 0.33976 0.34346 0.35089 0.35335 0.35825 0.35878 0.37032 0.37590 0.38194 0.38791 0.40314 0.40830 0.41790 0.41996 0.42401 0.42727 0.43143 0.43662 0.44060 0.44286 0.45429 0.45567 0.46486 0.46727 0.48302 0.48643 0.49453 0.50266 0.50494 0.50910 0.51600 0.52186 0.52532 0.54098 0.56158 0.56778 0.57900 0.58374 0.59106 0.59752 0.60495 0.60658 0.61180 0.62653 0.63163 0.64788 0.65698 0.67005 0.68655 0.69856 0.70710 0.71367 0.71492 0.72583 0.72839 0.74751 0.75521 0.75753 0.75988 0.77531 0.78280 0.78969 0.79320 0.80400 0.80781 0.81081 0.82979 0.83809 0.84571 0.84840 0.85049 0.86828 0.88646 0.89229 0.89546 0.91207 0.91296 0.92166 0.92250 0.95224 0.95661 0.96589 0.98159 0.99243 1.00987 1.01668 1.02594 1.03441 1.05306 1.05927 1.07865 1.09204 1.09902 1.10774 1.11484 1.13436 1.14016 1.15149 1.17029 1.17425 1.18687 1.18936 1.23028 1.25396 1.29943 1.30008 1.31517 1.32600 1.33854 1.36134 1.38329 1.41311 1.43667 1.46088 1.50258 1.52472 1.55205 1.62146 1.63120 1.68122 1.69090 1.73320 4.99740 5.01663 5.05195 7.11665 22.30904 22.37042 22.40545 22.44846 22.46751 22.51531 22.55393 22.56736 22.60012 22.60999 22.63206 22.64346 22.64801 22.67152 22.67724 31.41318 31.46208 31.48632 31.52142 31.58879 41.33562 41.36858 41.38679 41.46676 41.49312 41.50692 41.53510 191.31492 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 S O O O O O O O N N N N N 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 1.150899 -0.436622 -0.411889 -0.531639 -0.469555 -0.481440 -0.229943 -0.229633 -0.299915 -0.378854 -0.110997 -0.440576 -0.385216 0.002540 -0.049852 -0.083760 -0.509250 -0.129082 -0.449544 -0.078394 0.164345 -0.524749 -0.744959 -0.321087 0.458278 -0.428806 0.130322 0.173116 0.268750 0.261410 0.230390 0.250791 0.227215 0.285844 0.220112 0.235081 0.213522 0.230703 0.215015 0.344323 0.227795 0.221802 0.232980 0.265283 0.350696 0.342231 0.268224 0.384035 0.370060 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 S O O O O O O O N N N N N C C C C C C C C C C C C C C C 1.150899 -0.436622 -0.061193 -0.147604 -0.469555 -0.481440 -0.229943 -0.229633 -0.299915 -0.034531 -0.110997 -0.098346 -0.015156 0.271290 0.211558 0.146630 -0.031245 0.156762 0.005649 0.135128 0.164345 -0.079032 -0.062381 -0.055804 0.458278 -0.160582 0.130322 0.173116 0.00000 -1.08644953e+00 1.63781345e+00 1.29364287e-01 3.32787747e+02 5.47083636e+01 3.99523661e+02 1.42302975e+01 -1.24862976e+00 2.09367975e+02 -6.7541 -0.0021 -0.0016 -0.0013 3.5497 5.3120 13.8317 16.6925 24.2522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7058 16.5282 24.2340 28.4883 32.6279 59.8448 66.9098 73.0801 100.7426 111.3330 124.7389 133.7644 141.6009 148.3687 162.3004 170.2672 183.0923 195.8008 207.1607 213.7445 218.2081 234.8986 249.4459 255.7205 269.9909 280.2886 303.1012 312.7990 318.4660 362.9412 365.9834 392.5006 403.8245 421.6546 429.8399 453.8661 470.3375 495.0369 505.7627 531.6854 546.8066 558.3492 569.6982 595.7047 611.4093 618.7169 620.7869 653.5045 658.3667 689.2990 698.0068 703.5128 712.4629 719.3411 758.6897 775.2861 816.9833 837.3730 838.2384 849.1254 868.8736 897.9892 918.3159 937.3493 944.4418 947.5160 956.2015 959.5487 972.1262 995.1950 1000.9770 1012.9305 1031.2346 1046.7304 1067.2825 1077.2555 1078.6853 1090.4221 1111.2422 1122.4943 1142.9572 1154.3622 1167.5908 1178.3830 1193.6043 1206.0668 1207.5863 1211.8087 1241.0699 1253.8045 1262.8878 1268.1413 1277.8699 1285.8515 1289.9066 1301.5384 1307.1267 1311.0674 1315.1217 1337.2570 1340.9335 1343.8017 1355.1144 1358.9603 1363.2457 1369.9749 1375.4128 1392.5553 1400.5010 1445.9624 1455.0538 1457.3104 1460.9628 1469.6134 1476.1882 1480.9792 1593.1635 1612.2971 1664.5481 1682.1924 2846.9736 2908.4195 2919.6691 2945.8558 2963.0999 2985.1149 2987.4546 2998.8141 3000.9779 3051.3897 3055.7030 3071.0130 3079.9673 3080.8922 3089.7036 3206.7726 3472.7626 3524.5777 3537.5620 3551.4601 3554.6733 12.1061 7.5090 8.5552 9.3266 7.8665 2.8807 5.0735 2.5665 4.5678 6.9019 4.6905 6.1534 3.4412 5.4485 7.3767 3.8242 4.7558 5.6604 1.5734 1.6763 1.2852 3.7765 2.9775 3.1570 7.2022 5.8994 6.2106 6.3859 5.9938 4.6712 9.4389 3.5049 3.7165 3.0267 6.3674 4.2752 3.1943 4.7934 7.5229 6.6055 3.9849 12.9836 4.7621 4.6191 1.5343 1.3435 2.3045 7.7831 3.1221 3.9289 3.5008 2.2981 3.2607 3.3561 3.8014 1.8895 4.5639 2.7183 1.6809 10.2051 2.5587 3.7369 2.7481 1.5996 4.8542 2.8307 4.8967 2.5427 3.2421 3.2971 2.1012 3.8649 2.6918 3.1307 2.3327 1.6436 1.6008 2.1799 2.5663 1.8958 2.1687 1.7000 2.4138 1.5416 1.5664 1.4544 2.8822 1.9909 1.4191 1.9632 1.3168 1.4237 1.4892 1.3094 1.3841 1.2711 1.6151 1.5372 1.3538 1.4100 1.5896 2.4465 1.5890 1.4006 1.3515 1.3222 1.6942 1.2085 1.7167 1.1375 1.9478 1.3910 1.1010 2.5011 1.0784 1.0553 6.7605 7.2548 6.9213 5.7457 1.0814 1.0823 1.0829 1.0701 1.0828 1.0676 1.0365 1.0709 1.0681 1.1022 1.0933 1.1012 1.0993 1.0870 1.0997 1.0945 1.0659 1.0772 1.0778 1.0667 1.0772 0.0013 0.0012 0.0030 0.0045 0.0049 0.0061 0.0134 0.0081 0.0273 0.0504 0.0430 0.0649 0.0407 0.0707 0.1145 0.0653 0.0939 0.1279 0.0398 0.0451 0.0361 0.1228 0.1092 0.1216 0.3093 0.2731 0.3362 0.3681 0.3582 0.3625 0.7449 0.3181 0.3571 0.3170 0.6931 0.5189 0.4163 0.6921 1.1338 1.1002 0.7020 2.3848 0.9106 0.9658 0.3379 0.3030 0.5233 1.9584 0.7973 1.0999 1.0049 0.6701 0.9752 1.0232 1.2892 0.6692 1.7948 1.1230 0.6959 4.3352 1.1381 1.7754 1.3654 0.8281 2.5510 1.4973 2.6379 1.3794 1.8052 1.9239 1.2404 2.3364 1.6866 2.0210 1.5656 1.1238 1.0974 1.5271 1.8672 1.4074 1.6692 1.3347 1.9388 1.2612 1.3149 1.2464 2.4763 1.7225 1.2878 1.8183 1.2373 1.3490 1.4328 1.2756 1.3569 1.2686 1.6258 1.5568 1.3795 1.4856 1.6840 2.6030 1.7192 1.5240 1.4798 1.4621 1.8883 1.3808 1.9839 1.4012 2.4297 1.7406 1.3846 3.1827 1.3846 1.3637 10.1099 11.1113 11.2987 9.5795 5.1640 5.3940 5.4387 5.4715 5.6013 5.6051 5.4501 5.6742 5.6676 6.0465 6.0149 6.1191 6.1442 6.0791 6.1855 6.6316 7.5741 7.8841 7.9467 7.9268 8.0194 3.4402 0.1789 0.5665 0.9167 3.2195 23.0913 2.3770 44.2274 6.4979 1.0776 26.9044 22.6684 6.5684 6.6230 0.9256 3.0900 5.1932 2.0133 21.8112 34.9406 111.4356 9.8293 33.0621 5.7798 5.2428 48.1550 74.8264 21.1724 10.3240 15.6413 33.3910 9.0115 2.5464 25.6378 64.3362 7.5376 4.1109 7.4497 14.2047 7.3316 9.9474 362.7348 10.6842 2.1379 54.6829 85.6813 30.9482 33.7530 7.5142 13.7502 8.2726 69.9689 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