Gaussian 09 GINC-KIMIK2026 CBGUSER 000216337 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2141999999998 0 1 AuxInfo=1/0/N:16,23,24,13,11,12,15,9,10,14,17,20,8,18,19,21,22,6,3,5,7,4,1,2/E:(5,6)(8,9)/CRV:12.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1/rA:51O1O1NNNN2NCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3;s14;s3;s4s15;s4;s5s6s18;s4s6;s1s7s18;s2s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2661.inp" -scrdir="/scratch/" chk=000216337.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216337 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 23 23 23 24 24 24 21 22 8 14 16 17 18 20 19 22 23 19 20 21 22 24 9 10 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 15 36 37 17 38 39 40 41 42 43 44 19 21 45 46 47 48 49 50 51 1.2171 1.2164 1.5123 1.5021 1.4938 1.475 1.4052 1.3875 1.3935 1.4279 1.483 1.3882 1.3749 1.4364 1.43 1.4894 1.5455 1.5485 1.1202 1.5348 1.1078 1.105 1.5325 1.1076 1.108 1.5341 1.1064 1.107 1.5344 1.1069 1.1062 1.1055 1.1072 1.5395 1.1111 1.1148 1.5339 1.1096 1.1091 1.0999 1.1025 1.1021 1.1141 1.1245 1.4244 1.444 1.0834 1.1068 1.1048 1.1048 1.1063 1.1038 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 8 8 14 17 17 18 19 19 22 19 21 21 22 3 3 3 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 3 3 3 15 15 36 14 14 14 17 17 38 3 3 3 40 40 41 4 4 4 15 15 43 4 4 19 5 5 6 4 4 6 1 1 7 2 2 5 5 5 5 46 46 47 7 7 7 49 49 50 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 16 16 18 20 20 22 23 23 20 22 24 24 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 15 43 44 43 44 44 19 21 21 6 18 18 6 45 45 7 18 18 5 7 7 46 47 48 47 48 48 49 50 51 50 51 51 111.4513 112.4256 109.656 124.9144 128.232 106.8213 119.869 120.2237 119.9073 104.9714 126.2642 118.3745 115.3611 110.6376 108.0559 111.183 109.1774 108.5758 109.18 110.8721 109.4321 110.8417 110.1358 109.2013 106.255 111.0633 110.3218 109.1908 109.9942 110.2736 105.866 111.604 109.5621 109.8701 109.8732 109.7799 105.9962 111.1493 110.0353 109.7427 109.8373 109.9254 106.0226 110.915 110.0809 109.7478 110.1083 109.7411 106.1352 107.9098 113.1138 109.6234 110.3813 109.4424 106.3343 110.5053 109.9754 109.3703 110.3789 111.2681 105.2137 114.7299 108.7752 109.815 108.7113 108.079 106.4042 110.9726 108.9666 108.491 111.1189 110.3619 106.8011 105.6653 130.4483 123.8827 128.9082 120.5881 110.5035 112.0363 124.3023 123.6607 120.3916 127.5995 112.0086 120.7774 121.8376 117.385 110.1613 110.1824 110.1905 108.9852 108.9891 108.2903 109.9442 110.3481 110.3622 108.965 108.9432 108.235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 16 16 16 8 8 8 16 16 16 8 8 8 14 14 14 18 18 18 20 20 20 17 17 20 20 17 17 18 18 22 22 23 23 19 19 23 23 19 19 19 22 22 22 20 20 19 19 22 22 24 24 21 21 24 24 21 21 21 22 22 22 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 3 3 3 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 4 4 21 21 4 4 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 23 23 19 19 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 9 10 25 9 10 25 15 36 37 15 36 37 40 41 42 40 41 42 15 43 44 15 43 44 19 21 19 21 6 45 6 45 6 18 6 18 2 7 2 7 46 47 48 46 47 48 5 18 4 45 1 18 1 18 2 5 2 5 49 50 51 49 50 51 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 17 38 39 17 38 39 17 38 39 4 43 44 4 43 44 4 43 44 5 6 5 6 1 7 1 7 174.796 -65.7332 54.0639 51.2138 170.6846 -69.5183 151.1584 -86.4376 32.0405 -83.7009 38.7031 157.1812 50.764 -71.2153 172.7099 -73.8134 164.2074 48.1325 112.9477 -124.3853 -8.459 -64.7065 57.9605 173.8868 -178.4466 2.2499 -0.3714 -179.6749 178.4983 -1.8098 0.5077 -179.8004 -179.8924 -0.0571 0.1005 179.9358 -179.8176 0.2192 0.1894 -179.7737 179.7506 59.4728 -59.9617 -0.2565 -120.5342 120.0313 -179.9825 0.1689 -0.419 179.8868 179.4306 -0.3972 -0.3903 179.7819 -179.9354 0.0274 -0.1098 179.8529 0.3825 -119.8368 120.5836 -179.4577 60.323 -59.2565 176.1652 54.4837 -62.3823 57.3724 -64.3091 178.8248 -61.5641 176.7544 59.8883 -178.2683 59.499 -56.4512 -57.879 179.8883 63.9381 60.6809 -61.5518 -177.502 -56.7344 -178.6547 65.2803 64.5336 -57.3867 -173.4517 -179.146 58.9336 -57.1313 57.2834 -64.6121 179.0911 179.7061 57.8106 -58.4862 -63.8999 174.2045 57.9077 55.0245 177.1365 -66.4006 176.7652 -61.1228 55.3401 -67.0422 55.0698 171.5327 -55.1542 -177.2503 66.2748 66.8565 -55.2395 -171.7145 -176.8554 61.0485 -55.4264 -173.2657 64.6261 -50.4463 62.6667 -59.4416 -174.514 -54.0328 -176.141 68.7866 -175.6428 62.9449 -55.3407 -53.7719 -175.1842 66.5303 62.6511 -58.7612 -177.0467 -179.735 0.1282 -0.3734 179.4897 -0.0549 179.7576 -179.2471 0.5654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 15242 LenP2D= 46592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.37D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00262 0.00317 0.00355 0.00440 0.00474 0.00505 0.00566 0.00583 0.00651 0.00981 0.01003 0.01163 0.01192 0.01303 0.01433 0.01580 0.01724 0.01752 0.01852 0.01892 0.01983 0.02069 0.03042 0.03551 0.03689 0.03866 0.03929 0.04178 0.04315 0.04411 0.04644 0.04732 0.04763 0.04834 0.04923 0.05105 0.05212 0.05371 0.05465 0.05646 0.05664 0.06020 0.06651 0.06843 0.07261 0.07348 0.07398 0.07543 0.07614 0.07932 0.07998 0.08090 0.08146 0.08157 0.08305 0.08605 0.08983 0.09266 0.09396 0.11804 0.12001 0.12297 0.12832 0.13333 0.14400 0.15568 0.15740 0.15937 0.15997 0.15998 0.16010 0.16034 0.16081 0.16131 0.16199 0.16385 0.17180 0.20449 0.20713 0.21223 0.22168 0.22668 0.23265 0.23724 0.24239 0.24524 0.24846 0.25018 0.25069 0.25123 0.25223 0.26081 0.26713 0.27487 0.27791 0.28576 0.28822 0.29039 0.29140 0.29529 0.30062 0.30474 0.31521 0.31782 0.32248 0.32261 0.32592 0.32709 0.32770 0.32817 0.32865 0.32885 0.32923 0.32958 0.32971 0.32989 0.32997 0.33021 0.33062 0.33109 0.33144 0.33164 0.33235 0.33268 0.33319 0.33395 0.33746 0.33820 0.33941 0.34366 0.34989 0.35623 0.36539 0.37611 0.38112 0.38978 0.39247 0.40596 0.42523 0.42876 0.45640 0.45865 0.47737 0.49148 0.71407 0.95483 RFO step: Lambda=-6.85590647D-08. 1 2 3 0.00164958 0.00000118 0.00000000 0.00000047 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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-0.00002 0.00007 0.00016 -0.00010 -0.00001 0.00008 0.00137 0.00121 0.00108 0.00131 0.00115 0.00103 0.00126 0.00110 0.00097 0.00009 0.00045 0.00020 0.00056 -0.00018 -0.00025 -0.00032 -0.00039 2.40474 2.38833 2.83570 2.80944 2.79922 2.79632 2.65558 2.61482 2.61998 2.67264 2.78930 2.62278 2.57266 2.71930 2.69700 2.79928 2.92746 2.93592 2.12580 2.92580 2.09700 2.08882 2.92298 2.09168 2.09461 2.91992 2.09242 2.09789 2.92033 2.09806 2.09242 2.09243 2.09687 2.92010 2.11719 2.08836 2.91686 2.08614 2.08925 2.11539 2.08155 2.08566 2.09017 2.08658 2.65790 2.72231 2.05496 2.07777 2.08390 2.08394 2.07795 2.08285 2.08283 1.97363 2.01546 1.92472 2.20551 2.22273 1.85369 2.09038 2.10237 2.09044 1.80834 2.21928 2.05491 2.00898 1.96116 1.92086 1.92277 1.90172 1.86609 1.88914 1.94875 1.89561 1.93047 1.91526 1.89918 1.87304 1.95949 1.93348 1.87527 1.91102 1.91936 1.86243 1.95434 1.90980 1.90507 1.92684 1.90368 1.86168 1.93752 1.91272 1.91535 1.90633 1.92766 1.86271 1.92879 1.92531 1.90688 1.92864 1.90558 1.86742 1.95106 1.93637 1.90562 1.90721 1.90450 1.85646 1.94305 1.91224 1.90740 1.89041 1.93052 1.87901 1.97926 1.93491 1.90446 1.89347 1.87417 1.87377 1.96362 1.87184 1.88469 1.93899 1.90967 1.89285 1.83629 2.29351 2.15314 2.20507 2.12698 1.95112 1.97530 2.13780 2.17009 2.12824 2.21260 1.94234 2.13499 2.11398 2.03421 1.87760 1.92023 1.92014 1.92518 1.92543 1.89542 1.87318 1.92055 1.92070 1.93105 1.93001 1.88865 2.91456 -1.24597 0.83583 0.67454 2.79720 -1.40419 2.54817 -1.60130 0.43923 -1.44880 0.68492 2.72544 1.01609 -1.11889 3.10419 -1.24792 2.90029 0.84018 1.28140 -2.86458 -0.82787 -1.79876 0.33844 2.37515 -3.09924 0.06603 -0.00849 -3.12640 3.09767 -0.04649 0.00759 -3.13657 -3.13090 0.00469 0.00734 -3.14025 3.14032 -0.00035 0.00206 -3.13861 -3.13994 1.04554 -1.04198 -0.00170 -2.09941 2.09626 3.13352 -0.00259 -0.00317 3.14105 3.14025 -0.00348 0.00154 3.14099 -3.14071 -0.00003 -0.00193 3.13875 -0.00020 -2.10252 2.10095 -3.13926 1.04161 -1.03811 3.10716 0.99292 -1.05834 0.97363 -1.14062 3.09131 -1.06441 3.10453 1.05327 3.13789 0.99535 -1.03282 -0.98762 -3.13015 1.12486 1.03568 -1.10685 -3.13503 -0.98305 -3.12529 1.12661 1.11974 -1.02250 -3.05379 -3.11878 1.02217 -1.00911 0.99341 -1.11386 3.12923 -3.13462 1.04130 -0.99880 -1.09352 3.08240 1.04230 0.95754 3.09550 -1.13950 3.09007 -1.05515 0.99303 -1.15293 0.98504 3.03322 -0.95549 -3.09151 1.14233 1.15554 -0.98048 -3.02982 -3.08415 1.06302 -0.98633 2.98225 0.89165 -1.16327 0.83192 -1.25868 2.96959 -1.19134 3.00124 0.94633 -3.12953 1.05479 -1.03464 -1.02603 -3.12490 1.06886 1.02937 -1.06950 3.12425 -3.12931 0.00708 -0.00898 3.12741 -0.02182 3.12204 -3.13606 0.00780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.005737 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.654210e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 23 23 23 24 24 24 21 22 8 14 16 17 18 20 19 22 23 19 20 21 22 24 9 10 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 15 36 37 17 38 39 40 41 42 43 44 19 21 45 46 47 48 49 50 51 1.2725 1.2638 1.5006 1.4868 1.4813 1.4797 1.4053 1.3837 1.3864 1.4143 1.476 1.3879 1.3614 1.439 1.4272 1.4813 1.5491 1.5536 1.1249 1.5483 1.1097 1.1054 1.5468 1.1069 1.1084 1.5451 1.1073 1.1102 1.5454 1.1102 1.1073 1.1073 1.1096 1.5453 1.1204 1.1051 1.5435 1.1039 1.1056 1.1194 1.1015 1.1037 1.1061 1.1042 1.4065 1.4406 1.0874 1.0995 1.1028 1.1028 1.0996 1.1022 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 8 8 14 17 17 18 19 19 22 19 21 21 22 3 3 3 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 3 3 3 15 15 36 14 14 14 17 17 38 3 3 3 40 40 41 4 4 4 15 15 43 4 4 19 5 5 6 4 4 6 1 1 7 2 2 5 5 5 5 46 46 47 7 7 7 49 49 50 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 16 16 18 20 20 22 23 23 20 22 24 24 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 15 43 44 43 44 44 19 21 21 6 18 18 6 45 45 7 18 18 5 7 7 46 47 48 47 48 48 49 50 51 50 51 51 113.0664 115.4691 110.2848 126.3741 127.3442 106.2087 119.7701 120.4574 119.7722 103.6104 127.1562 117.7363 115.1072 112.3696 110.0581 110.1609 108.9661 106.9132 108.2417 111.6519 108.612 110.6078 109.7385 108.817 107.3156 112.2732 110.7775 107.4495 109.4912 109.9729 106.7062 111.9767 109.4246 109.1481 110.4001 109.0729 106.667 111.0079 109.5897 109.7428 109.2247 110.4491 106.7273 110.5086 110.312 109.2582 110.5025 109.183 106.9963 111.8003 110.9499 109.1708 109.2837 109.1087 106.3643 111.3241 109.5649 109.2871 108.3178 110.6042 107.662 113.4006 110.8535 109.1229 108.4896 107.3846 107.3609 112.5129 107.2443 107.9909 111.085 109.4234 108.4483 105.2112 131.4088 123.3659 126.34 121.8676 111.7915 113.1759 122.4861 124.3378 121.9388 126.7739 111.2872 122.3236 121.1253 116.551 107.5782 110.0214 110.0168 110.3055 110.3177 108.5997 107.3249 110.0375 110.0508 110.6474 110.5749 108.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 16 16 16 8 8 8 16 16 16 8 8 8 14 14 14 18 18 18 20 20 20 17 17 20 20 17 17 18 18 22 22 23 23 19 19 23 23 19 19 19 22 22 22 20 20 19 19 22 22 24 24 21 21 24 24 21 21 21 22 22 22 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 3 3 3 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 4 4 21 21 4 4 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 23 23 19 19 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 9 10 25 9 10 25 15 36 37 15 36 37 40 41 42 40 41 42 15 43 44 15 43 44 19 21 19 21 6 45 6 45 6 18 6 18 2 7 2 7 46 47 48 46 47 48 5 18 4 45 1 18 1 18 2 5 2 5 49 50 51 49 50 51 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 17 38 39 17 38 39 17 38 39 4 43 44 4 43 44 4 43 44 5 6 5 6 1 7 1 166.9698 -71.4013 47.8765 38.6386 160.2675 -80.4547 146.0083 -91.7159 25.1888 -83.0198 39.2561 156.1607 58.2078 -64.1107 177.8527 -71.4882 166.1933 48.1567 73.3829 -164.1774 -47.4865 -103.0742 19.3655 136.0563 -177.5338 3.83 -0.4663 -179.1026 177.4557 -2.6911 0.4258 -179.721 -179.3708 0.2618 0.427 -179.9404 179.9221 -0.009 0.1229 -179.8081 -179.9219 59.8875 -59.7192 -0.1242 -120.3147 120.0785 179.5358 -0.1282 -0.1882 179.9618 179.9085 -0.2178 0.0912 179.9648 -179.9313 0.0006 -0.1098 179.8221 -0.0818 -120.5421 120.2985 -179.921 59.6186 -59.5408 178.0236 56.885 -60.642 55.7739 -65.3646 177.1084 -60.9993 177.8622 60.3352 179.7869 57.0319 -59.171 -56.5787 -179.3337 64.4634 59.3448 -63.4102 -179.6132 -56.3247 -179.0685 64.5482 64.1569 -58.5869 -174.9702 -178.6921 58.5642 -57.8191 56.918 -63.8162 179.2922 -179.604 59.6618 -57.2298 -62.662 176.6038 59.7123 54.8761 177.3694 -65.2764 177.0645 -60.4422 56.912 -66.0404 56.453 173.8071 -54.7559 -177.1377 65.4417 66.1937 -56.1881 -173.6088 -176.7193 60.8989 -56.5217 170.8915 51.1034 -66.6396 47.6668 -72.1213 170.1357 -68.2529 171.959 54.216 -179.3869 60.3656 -59.3424 -58.8622 -179.1097 61.1823 58.9065 -61.341 178.951 -179.3014 0.3799 -0.526 179.1552 -1.2401 178.8937 -179.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:16,23,24,13,11,12,15,9,10,14,17,20,8,18,19,21,22,6,3,5,7,4,1,2/E:(5,6)(8,9)/CRV:12.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1/rA:51O1O1NNNN2NCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3;s14;s3;s4s15;s4;s5s6s18;s4s6;s1s7s18;s2s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6329504 0.0754593 0.0715205 -14.00788 -13.99003 -10.03816 -10.01955 -9.98184 -9.97424 -9.95063 -9.95036 -9.93054 -9.92556 -9.92358 -9.92205 -9.90703 -9.90434 -9.88895 -9.88872 -9.88779 -9.88727 -9.88692 -1.00201 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0.08829 -0.12086 0.22546 0.20512 -0.23724 -0.19309 0.11901 -0.20213 -0.00615 0.37718 0.14493 0.25338 0.30975 -0.07617 0.00927 0.05518 0.02076 0.03412 -0.17115 0.00757 0.23236 0.07568 -0.13148 0.15695 0.12713 -0.25702 -0.17151 -0.08856 0.12393 -0.05555 -0.20688 -0.14970 0.10028 0.21117 -0.19721 -0.13030 0.03079 -0.04634 0.01951 0.26225 -0.21077 0.01674 0.02529 0.35046 0.31492 0.05288 0.55378 0.23598 -0.14360 -0.00511 -0.27665 0.32020 -0.33524 0.18360 -0.05781 0.17476 0.04018 0.15360 -0.23962 -0.27617 -0.16275 -0.19785 -0.00235 -0.00256 -0.09815 0.03365 -0.02823 -0.09647 -0.05729 0.15644 -0.05576 0.33569 0.04964 0.15813 0.04521 0.08456 -0.02260 -0.00868 -0.18257 0.13266 0.03854 0.06431 -0.10461 0.25827 -0.21787 -0.14211 -0.01933 0.05924 -0.29286 -0.63429 0.28228 -0.66093 -0.16676 0.93341 -0.45882 -0.02715 0.08095 0.61741 -0.96597 0.19460 -0.00391 -0.00964 0.10708 -0.28251 -0.20854 0.15015 0.51433 0.00320 0.40211 -0.75422 -0.21716 -1.63907 -0.19966 -0.42657 0.11976 0.20195 0.18884 0.07681 -0.37207 0.03029 0.36936 0.23326 0.05912 -0.04308 -0.04260 -0.05585 -0.02835 -0.00376 -0.49325 -0.10292 -0.04761 0.21574 -0.08569 0.01011 -0.25421 0.24415 -0.20783 0.29757 0.00215 0.01700 0.22640 -0.00837 0.25467 0.00478 -0.02134 0.01970 0.00929 0.00562 0.01460 -0.08331 -0.15082 -0.01931 -0.01775 -0.00094 -0.00271 -0.00633 0.00239 0.00355 0.00026 -0.01458 -0.00002 0.02239 0.02823 -0.04055 -0.00547 -0.00125 0.02354 0.00460 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 4.2039 0.4777 0.4019 4.2500 -154.1062 -145.1999 -144.6638 -3.7303 0.5918 3.5524 -6.1162 2.7900 3.3262 -3.7303 0.5918 3.5524 104.8041 -9.1802 -8.2428 -20.7717 27.8240 4.1977 -24.3446 2.8279 -0.0396 11.3734 -18163.7108 -1690.1561 -790.8754 -465.4043 89.3370 42.0726 85.5263 140.3179 80.8424 -3051.6467 -2936.5866 -420.0638 -66.2993 20.5767 -34.8724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:16,23,24,13,11,12,15,9,10,14,17,20,8,18,19,21,22,6,3,5,7,4,1,2/E:(5,6)(8,9)/CRV:12.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1/rA:51O1O1NNNN2NCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3;s14;s3;s4s15;s4;s5s6s18;s4s6;s1s7s18;s2s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5550775 0.0826320 0.0754597 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= 274 274 274 274 276 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 15509 LenP2D= 47341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.39D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1086.28006869177 -1086.00805649269 0.272012199082 -1086.63669517142 -0.628638678736 -1086.74417716174 -0.107481990312 -1086.79505475449 -0.050877592751 -1086.80805878342 -0.013004028938 -1086.80997662216 -0.001917838735 -1086.81009092186 -0.000114299699 -1086.81011355267 -0.000022630815 -1086.81064650475 -0.000532952075 -1086.81064829335 -0.000001788605 -1086.81064768975 0.000000603607 -1086.81065043198 -0.000002742233 -1086.81065055771 -0.000000125734 -1086.81065056415 -0.000000006431 -1086.81065056453 -0.000000000383 -1086.81065056457 -0.000000000037 -1086.81065056456 0.000000000010 -1086.81065056 18 1.081854005029e+03 -6.625971615392e+03 2.409885851742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 1.65394980e+00 1.87925237e-01 1.58106198e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049954124 -0.050457825 0.035012210 -0.062539145 -0.021679398 -0.008364746 0.003059320 -0.014093124 0.010762684 -0.006994328 0.000099627 0.001211797 0.004614388 0.004594251 -0.000663450 0.002663148 0.002376574 -0.000585318 -0.004867251 0.002931159 -0.002662696 -0.009253149 0.009634676 -0.010104863 -0.001757223 -0.004472393 -0.000454162 -0.001274273 -0.001061660 0.003048172 0.006428749 -0.001342950 -0.004556167 0.002140642 0.006253250 0.005559324 0.006520583 0.001850062 0.002020360 0.003017321 0.010228929 -0.007039439 0.000163841 -0.000142583 0.000012207 -0.001206343 0.013689817 -0.007990026 0.000854350 -0.006345096 0.008698780 -0.009615105 0.010522630 -0.006731760 0.013631407 -0.011824401 0.008603523 -0.016669943 -0.008065167 -0.000592013 -0.040173550 0.041784725 -0.028480160 0.052605117 0.020797524 0.005924903 -0.002208842 0.000352209 -0.000832820 0.000501947 -0.001343461 0.000815164 0.000075950 -0.001013517 0.000390845 -0.001238482 0.001839669 0.001157822 0.000327748 -0.001029655 0.000947781 0.003704572 0.000929982 0.000603217 0.000512403 -0.001971612 -0.002295431 0.000541911 -0.000364145 -0.000928187 -0.000672615 -0.000878700 0.001971965 0.000266722 -0.002225955 0.000427890 0.000093917 0.001027326 0.000669079 0.001433595 -0.000094527 0.000700598 -0.001567347 0.000741801 -0.001266607 -0.000160528 -0.003895278 -0.000497799 -0.003806493 -0.003552903 -0.006545643 -0.001566726 -0.000108809 0.003760600 0.001675443 -0.001371658 0.003383623 0.002916148 -0.007985897 0.006008401 -0.000158405 -0.002099966 -0.000548397 -0.001119807 0.000448913 0.000958703 -0.000482003 -0.001313944 -0.004398564 -0.000831890 0.011356897 -0.007035661 0.002330609 0.000735859 0.000529582 0.006226122 -0.001989431 0.002559396 0.000990014 -0.000482332 0.001136189 0.001258944 -0.000864513 0.000071651 0.000211066 0.006721626 -0.002815690 -0.000489528 0.001803579 -0.000176588 -0.000067124 0.001349814 -0.001380279 0.062539145 0.011782291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1086.82512527884 -1086.82530531755 -0.000180038714 -1086.82530526767 0.000000049884 -1086.82524130070 0.000063966964 -1086.82524349188 -0.000002191176 -1086.82524259921 0.000000892664 -1086.82524437147 -0.000001772255 -1086.82524448527 -0.000000113796 -1086.82524448662 -0.000000001353 -1086.82524448749 -0.000000000872 -1086.82524448754 -0.000000000052 -1086.82524448751 0.000000000036 -1086.82524449 12 1.081566439407e+03 -6.657148251984e+03 2.425633417561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749526 -18.744705 -14.083983 -14.067692 -14.060823 -14.012679 -13.984596 -10.041493 -10.023752 -9.985754 -9.979478 -9.956598 -9.956178 -9.931626 -9.923722 -9.922654 -9.921487 -9.903072 -9.900344 -9.889764 -9.889115 -9.887934 -9.887432 -9.885538 -0.987184 -0.965792 -0.953967 -0.896000 -0.859949 -0.835636 -0.830939 -0.744307 -0.734423 -0.711742 -0.671419 -0.666880 -0.662561 -0.652508 -0.640733 -0.605671 -0.596905 -0.584734 -0.551943 -0.546913 -0.538799 -0.527669 -0.511507 -0.489673 -0.484520 -0.462414 -0.452789 -0.445019 -0.438258 -0.421682 -0.418052 -0.412315 -0.406910 -0.405679 -0.399414 -0.394020 -0.391175 -0.379241 -0.378660 -0.372053 -0.369034 -0.367627 -0.354672 -0.353466 -0.346318 -0.345586 -0.344707 -0.337852 -0.329141 -0.322471 -0.316901 -0.310227 -0.298984 -0.294618 -0.292214 -0.284580 -0.273846 -0.264494 -0.254202 -0.250613 -0.248800 -0.238474 -0.233699 -0.215999 -0.199931 -0.156910 -0.075550 -0.029296 -0.015214 0.063738 0.067500 0.071336 0.073218 0.079627 0.080307 0.085624 0.091679 0.093605 0.100685 0.102348 0.105186 0.109844 0.114431 0.119525 0.122891 0.125619 0.135507 0.137314 0.138778 0.145783 0.147024 0.156377 0.160349 0.166227 0.168047 0.170927 0.171829 0.174645 0.176491 0.179405 0.181952 0.185239 0.187568 0.192713 0.193413 0.198310 0.199738 0.204290 0.207592 0.212890 0.214110 0.221433 0.224859 0.233233 0.236332 0.240634 0.245048 0.249620 0.252023 0.256105 0.263953 0.266014 0.267442 0.275610 0.282317 0.287901 0.290955 0.298970 0.301100 0.307059 0.308630 0.318119 0.322215 0.331462 0.334145 0.335686 0.340883 0.350092 0.358224 0.359730 0.363353 0.366824 0.371533 0.382111 0.386321 0.391571 0.404850 0.408246 0.411635 0.415610 0.417741 0.425488 0.429518 0.434725 0.446234 0.449741 0.458593 0.467313 0.479102 0.481287 0.488437 0.497487 0.501742 0.510887 0.519032 0.525773 0.534548 0.552268 0.555665 0.569778 0.580979 0.597111 0.605359 0.622714 0.629538 0.647604 0.657397 0.677605 0.695023 0.704487 0.723843 0.735777 0.749735 0.766042 0.782987 0.792084 0.813141 0.818507 0.827952 0.837696 0.851361 0.859123 0.868515 0.875799 0.883202 0.893516 0.907242 0.920480 0.930398 0.950566 0.957325 0.960015 0.963454 0.967096 0.988608 0.989692 1.014771 1.029484 1.047959 1.050105 1.064378 1.067211 1.072809 1.086776 1.101663 1.108912 1.115481 1.118751 1.120421 1.127819 1.136874 1.152632 1.160833 1.162908 1.166575 1.175416 1.193315 1.215601 1.220830 1.229754 1.244789 1.249656 1.271271 1.301010 1.319320 1.339100 1.407625 1.417787 1.446859 1.457323 1.477599 1.491560 1.559287 1.662274 1.678358 1.737329 22.314300 22.393290 22.465945 22.475063 22.513459 22.554687 22.562972 22.568291 22.589313 22.604294 22.611161 22.614525 22.663147 22.675948 22.678086 22.699081 22.705980 31.465675 31.489154 31.499448 31.556153 31.582747 41.550250 41.567616 29.117507 29.117534 22.044768 22.044920 22.045664 22.046860 22.049329 15.959120 15.956712 15.952690 15.955016 15.958155 15.951370 15.957082 15.956978 15.960187 15.958125 15.957269 15.956518 15.958267 15.958419 15.957142 15.958419 15.957233 2.108923 2.016836 2.463774 2.194781 2.194032 1.933387 1.788145 1.352453 1.681058 1.603964 1.631904 1.396748 1.488911 1.678583 1.568435 1.767428 1.561306 1.684781 1.582477 1.451959 1.408210 1.434587 1.421145 1.159664 1.596517 1.514306 1.126591 1.031189 1.527980 1.167149 1.212320 1.325033 1.680707 1.146970 1.313791 1.227051 1.060256 1.887936 1.076856 1.759256 1.434979 1.106922 1.199058 1.397103 1.405836 1.348784 1.676163 1.174046 1.205556 1.217765 1.394704 1.238349 1.211778 1.145335 1.169975 1.581855 1.132417 1.367465 1.387518 1.673364 2.036232 2.283470 2.026844 2.443370 1.877389 1.684261 1.994205 2.216675 2.046209 1.909659 1.437181 1.954037 1.586454 1.490243 1.543905 1.309489 1.442788 1.170273 1.070947 1.406169 1.121792 1.282265 1.267783 1.093607 1.257837 1.335560 0.949551 1.269595 1.373792 1.782348 1.726478 1.277016 1.934186 1.151713 1.613467 1.149101 1.212016 1.659277 1.190933 1.210699 1.373462 1.377989 1.336009 1.384403 1.419280 1.477379 1.411947 1.422894 1.429683 1.281509 1.411128 1.454827 1.232002 1.475501 1.330837 1.341467 1.714461 1.533060 1.695586 1.611483 1.452016 1.463921 1.594905 1.567680 2.259887 1.535219 1.601051 1.509094 1.633330 1.417814 1.813070 1.653528 1.806449 1.777578 2.017338 1.767971 1.924508 2.122115 1.905876 1.549725 1.680586 1.955678 1.911015 1.883227 1.658854 1.675047 2.292102 2.302254 1.826134 1.939707 2.275973 2.063435 1.866426 2.032113 2.721574 2.472750 2.345247 2.113935 2.455856 2.953515 2.356463 2.236481 2.253497 1.903035 2.295399 2.390662 3.305651 2.092579 2.434694 2.478980 2.170580 2.090497 2.136749 2.147042 2.206244 2.105356 2.115157 2.262161 2.096928 1.636631 2.179599 1.820166 2.567294 2.660240 2.640577 2.508472 2.952820 2.570010 2.584880 2.799333 2.891742 2.812130 2.757042 2.825241 2.776464 2.931611 2.959589 2.691867 2.638979 2.805657 2.864974 3.010256 2.975054 2.684898 2.963918 2.933808 2.817454 2.807793 2.758752 2.797114 2.813511 2.623403 2.760397 2.554147 2.643549 2.746596 2.643778 2.844826 2.662075 2.717524 2.704820 2.769395 2.827170 2.736119 2.763156 2.742689 2.717249 2.766323 2.773813 2.699724 2.837291 2.936385 2.828158 2.920958 2.696945 2.923265 3.187044 3.895307 4.065608 3.344901 3.390253 3.243524 4.083323 3.874621 5.186288 5.215246 57.403045 57.402001 57.411133 57.403501 57.410846 57.393171 57.395272 57.395781 57.401263 57.411325 57.409912 57.401704 57.366984 57.376602 57.385802 57.389802 57.397499 80.073522 80.071379 80.072277 80.069483 80.069806 105.844598 105.842244 1.081566439407D+03 PT26810.300S 2017-11-22T19:21:04.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13241 0.85927 0.96635 0.84461 1.20377 1.16375 1.05436 0.35940 0.32168 0.34492 1.13242 0.85927 0.96872 0.83674 1.06410 1.25135 1.10522 0.22429 0.40119 0.38968 1.15954 0.83068 0.83500 0.82940 0.89130 1.10788 0.96808 0.09145 0.28294 0.13811 1.15924 0.83094 0.83298 0.71572 0.99207 0.99973 1.08297 0.10273 0.09859 0.33556 1.15915 0.83109 0.82028 0.71433 0.97480 0.98582 1.13342 0.07740 0.11620 0.35881 1.15981 0.83028 0.88574 0.77331 0.92333 1.04036 0.94095 0.00577 0.23490 0.30959 1.15926 0.83098 0.82656 0.72517 0.97308 0.98060 1.11081 0.08293 0.17161 0.37347 1.17443 0.81408 0.73203 0.55010 0.79170 0.89613 0.87900 -0.03375 0.11211 0.05866 1.17427 0.81418 0.72172 0.63922 0.86344 0.92392 0.88185 0.07939 0.21856 0.15416 1.17429 0.81416 0.72423 0.62076 0.88215 0.87441 0.90676 0.10764 0.14299 0.17673 1.17428 0.81423 0.72207 0.62552 0.87713 0.88348 0.90374 0.12574 0.13082 0.15595 1.17428 0.81424 0.72241 0.62100 0.85938 0.91894 0.88697 0.06378 0.19613 0.14915 1.17428 0.81427 0.72411 0.61307 0.89826 0.88134 0.88370 0.14592 0.13396 0.12218 1.17433 0.81415 0.72800 0.65555 0.84239 0.92939 0.85546 0.03959 0.19587 0.10837 1.17429 0.81416 0.72794 0.60601 0.86928 0.91737 0.87654 0.06826 0.22177 0.12551 1.17427 0.81428 0.73384 0.70801 0.94463 0.85143 0.88890 0.22284 0.15355 0.18019 1.17429 0.81420 0.72850 0.68198 0.78760 0.94963 0.90443 0.05099 0.19177 0.12629 1.17414 0.81408 0.74421 0.35916 0.81935 0.91163 0.91991 -0.04369 0.00629 0.19253 1.17427 0.81409 0.76342 0.32121 0.85705 0.88047 0.85337 -0.01519 0.07889 0.19148 1.17439 0.81422 0.77748 0.43476 0.90307 0.84964 0.81747 0.11770 0.12757 0.19523 1.17441 0.81395 0.78973 0.16252 0.83878 0.90038 0.80187 0.07305 0.10807 0.13980 1.17439 0.81440 0.78713 0.14397 0.87011 0.84165 0.81503 0.06402 0.12536 0.15217 1.17424 0.81438 0.73407 0.71020 0.88924 0.87906 0.92021 0.16698 0.13701 0.18862 1.17424 0.81437 0.73362 0.70417 0.95496 0.78214 0.94945 0.17806 0.10630 0.20973 0.51436 0.30122 0.51161 0.27806 0.51810 0.26699 0.51902 0.29865 0.51117 0.27445 0.51565 0.28321 0.51454 0.28999 0.51462 0.29039 0.51581 0.28479 0.51623 0.28399 0.51423 0.29094 0.51460 0.27566 0.51470 0.29053 0.51228 0.26739 0.51102 0.25366 0.51608 0.28108 0.51595 0.23531 0.51569 0.26479 0.51042 0.26375 0.49654 0.23069 0.51195 0.21448 0.50096 0.23093 0.50867 0.24453 0.50871 0.24460 0.50171 0.23063 0.50839 0.24239 0.50823 0.24185 Mulliken charges: 1 1 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13251 0.85918 0.97017 0.86973 1.11653 1.17574 1.08420 0.33728 0.34160 0.39830 1.13251 0.85919 0.97196 0.85992 1.06309 1.26194 1.05762 0.28452 0.40941 0.36908 1.15939 0.83086 0.82416 0.79972 0.90912 0.98921 1.10657 0.10242 0.12952 0.27887 1.15924 0.83093 0.83353 0.71517 1.00634 0.98513 1.08359 0.13343 0.05846 0.34088 1.15913 0.83109 0.82206 0.70301 1.00601 0.96842 1.12912 0.12157 0.06440 0.34310 1.15981 0.83026 0.88735 0.77066 0.96724 1.04219 0.90014 0.09102 0.20251 0.24144 1.15926 0.83098 0.82652 0.72454 0.98774 0.96843 1.10843 0.11866 0.13246 0.36930 1.17443 0.81410 0.73156 0.54708 0.78317 0.88138 0.90119 -0.04266 0.04727 0.13071 1.17428 0.81419 0.72122 0.64494 0.86236 0.90701 0.89248 0.08185 0.18729 0.18005 1.17431 0.81417 0.72500 0.62117 0.87237 0.86386 0.91841 0.09824 0.11332 0.21392 1.17430 0.81423 0.72174 0.63409 0.86617 0.87256 0.91424 0.11847 0.09781 0.19476 1.17430 0.81426 0.72222 0.62735 0.85588 0.90484 0.89280 0.07343 0.16434 0.16798 1.17430 0.81428 0.72378 0.62033 0.90137 0.85810 0.89383 0.15252 0.07380 0.17259 1.17433 0.81418 0.72935 0.64734 0.86341 0.92119 0.84411 0.05828 0.17413 0.11829 1.17429 0.81415 0.72796 0.61506 0.86204 0.93029 0.87191 0.06801 0.21847 0.12467 1.17428 0.81431 0.73276 0.71326 0.94221 0.80506 0.93269 0.22218 0.11129 0.22550 1.17431 0.81423 0.73485 0.65776 0.77086 0.95636 0.91096 0.05911 0.16270 0.13020 1.17412 0.81406 0.74512 0.34618 0.85065 0.91052 0.89957 -0.02685 -0.04338 0.18214 1.17425 0.81404 0.76423 0.32131 0.86795 0.88771 0.84807 0.03953 0.06137 0.15962 1.17439 0.81420 0.77923 0.42969 0.87214 0.85895 0.84264 0.13845 0.10856 0.19859 1.17448 0.81397 0.78682 0.20278 0.81962 0.90555 0.78217 0.06748 0.10403 0.15183 1.17443 0.81441 0.78643 0.15725 0.85064 0.84016 0.81427 0.08454 0.12569 0.14276 1.17423 0.81436 0.73596 0.70919 0.85571 0.88091 0.95856 0.14854 0.12529 0.20796 1.17424 0.81434 0.73548 0.70365 0.98402 0.75000 0.95870 0.19120 0.08217 0.20879 0.51370 0.31598 0.51142 0.28482 0.51741 0.26673 0.51808 0.29690 0.51100 0.28105 0.51498 0.28555 0.51326 0.29560 0.51325 0.29695 0.51499 0.28742 0.51527 0.28708 0.51327 0.29489 0.51205 0.29810 0.51901 0.27587 0.51185 0.23716 0.51197 0.26243 0.50973 0.30055 0.51655 0.23715 0.51392 0.24820 0.51385 0.27969 0.50911 0.24104 0.51118 0.22176 0.50333 0.22655 0.50908 0.24315 0.50904 0.24327 0.50420 0.22908 0.50847 0.24075 0.50846 0.24063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285243 -0.269241 -0.129840 -0.146690 -0.147896 -0.092615 -0.226323 0.031775 -0.465681 -0.414766 -0.408377 -0.397405 -0.384900 -0.344618 -0.406855 -0.673536 -0.371335 0.147865 0.061910 -0.216845 0.191257 0.209417 -0.610708 -0.602575 0.170322 0.203759 0.215860 0.185026 0.207943 0.199472 0.191134 0.189799 0.197593 0.197652 0.191844 0.189857 0.205114 0.250997 0.225596 0.189719 0.246292 0.237882 0.206453 0.249848 0.267060 0.270121 0.247776 0.247691 0.266718 0.250785 0.250916 0.00000 1.44023134e+00 5.88411395e-01 7.20749853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6607 1.4956 1.8320 4.3582 -154.2908 -144.9100 -143.3035 -3.8679 -2.1548 2.7386 -6.7894 2.5915 4.1979 -3.8679 -2.1548 2.7386 61.0880 -13.6085 6.7803 -18.3825 30.5804 32.9005 -13.6759 8.6703 -4.4661 17.6664 -16513.1136 -2060.2729 -702.2520 -275.9205 -269.0690 250.6105 -153.5894 -10.9840 -187.3120 -2966.7740 -2837.2404 -440.3574 -174.8346 29.8190 17.6428 0 -1086.8252445 3.692E-9 1.36E-5 -5.0477476,1.9266902,3.1210575,-2.875657,-1.6020057,2.0360912 C01 [X(C17H27N5O2)] 1.4402313 0.5884114 0.7207499 @ 0.000016329 -0.000020938 0.000004206 0.000017685 -0.000002159 -0.000010755 -0.000025035 0.000022503 0.000040762 0.000013517 0.000032834 -0.000001667 -0.000003853 0.000001147 -0.000006137 -0.000011096 0.000015529 -0.000025326 0.000020054 -0.000020464 0.000015496 -0.000011566 -0.000007522 0.000002615 0.000022715 -0.000002468 -0.000010705 -0.000013604 0.000006725 0.000003351 -0.000021718 -0.000022738 -0.000012125 -0.000004590 -0.000014375 -0.000014490 0.000010176 -0.000002097 0.000005822 0.000013941 -0.000021001 -0.000016684 0.000034747 -0.000020012 -0.000028336 0.000001534 0.000011563 0.000002643 -0.000002981 0.000015090 0.000040295 0.000012126 -0.000017019 0.000012038 -0.000020630 0.000009629 0.000021639 0.000017753 -0.000012978 -0.000000049 -0.000020927 0.000026172 -0.000034269 -0.000040805 0.000018075 0.000042679 0.000001031 0.000003979 -0.000002138 -0.000007408 -0.000001021 0.000022756 0.000001304 0.000011337 -0.000004609 -0.000000795 0.000008453 -0.000002921 0.000010836 0.000011847 0.000000690 0.000007555 0.000001590 -0.000004384 0.000005698 -0.000013394 -0.000000495 -0.000005772 -0.000003805 -0.000001021 0.000008205 -0.000002566 -0.000002459 0.000001813 0.000000455 -0.000002965 0.000001676 -0.000000796 -0.000006409 -0.000003117 -0.000003375 -0.000005288 0.000004066 -0.000002879 -0.000007650 -0.000006042 0.000013585 -0.000023385 0.000003423 0.000010565 0.000012703 -0.000015434 -0.000008931 -0.000008160 0.000012723 -0.000005879 0.000000205 -0.000000424 -0.000007122 0.000004383 -0.000013183 -0.000014027 0.000003490 -0.000014714 0.000005321 -0.000003978 -0.000003790 0.000003878 -0.000001798 0.000004453 -0.000013002 0.000004679 -0.000000321 0.000000704 -0.000003182 -0.000003846 0.000002185 0.000004688 0.000000023 0.000002074 -0.000000968 0.000004286 0.000003807 0.000001938 0.000002316 -0.000002127 -0.000001472 0.000006979 -0.000008634 -0.000000834 -0.000005313 0.000012281 -0.000002419 306.2141999999998 AuxInfo=1/0/N:16,23,24,13,11,12,15,9,10,14,17,20,8,18,19,21,22,6,3,5,7,4,1,2/E:(5,6)(8,9)/CRV:12.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1/rA:51O1O1NNNN2NCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3;s14;s3;s4s15;s4;s5s6s18;s4s6;s1s7s18;s2s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216337 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H27N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2141999999998 0 1 AuxInfo=1/0/N:16,23,24,13,11,12,15,9,10,14,17,20,8,18,19,21,22,6,3,5,7,4,1,2/E:(5,6)(8,9)/CRV:12.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1/rA:51O1O1NNNN2NCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3;s14;s3;s4s15;s4;s5s6s18;s4s6;s1s7s18;s2s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-491.inp" -scrdir="/scratch/" chk=000216337-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216337 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000068 0.074456 0.024179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.048483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2063.1231584728 294 684 294 90 90 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 51 51 51 1.00e+00 60 F C17H27N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:16,23,24,13,11,12,15,9,10,14,17,20,8,18,19,21,22,6,3,5,7,4,1,2/E:(5,6)(8,9)/CRV:12.3,14.3,15.3,16.3,17.3,18.2,23.1,24.1/rA:51O1O1NNNN2NCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s9;s10;s11s12;s3;s14;s3;s4s15;s4;s5s6s18;s4s6;s1s7s18;s2s5s7;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5550776 0.0826320 0.0754597 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= 19701 NPrTT= 99375 LenC2= 15509 LenP2D= 47341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.39D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1086.28699160597 -1085.78527889010 0.501712715874 -1086.62505416842 -0.839775278323 -1086.79651893848 -0.171464770058 -1086.81069538676 -0.014176448279 -1086.82360895891 -0.012913572148 -1086.82524791154 -0.001638952632 -1086.82532715152 -0.000079239976 -1086.82534902242 -0.000021870904 -1086.82523957853 0.000109443887 -1086.82523938602 0.000000192512 -1086.82523975069 -0.000000364665 -1086.82524282406 -0.000003073371 -1086.82524318856 -0.000000364507 -1086.82524319830 -0.000000009739 -1086.82524319886 -0.000000000557 -1086.82524319889 -0.000000000032 -1086.82524319888 0.000000000008 -1086.82524320 18 1.081566475287e+03 -6.657148088992e+03 2.425633212034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.11D+02 1.13D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.27D+02 3.11D+00. 153 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 5.74D-01 5.41D-02. 153 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.56D-04 1.31D-03. 84 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.21D-08 2.48D-05. 12 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.47D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 1.26D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 710 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.630 5.818 234.902 -22.957 2.062 155.803 442.061 -4.160 447.978 -74.375 17.948 284.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6931.600S 2017-11-22T19:50:08.000+01:00 -18.74954 -18.74472 -14.08399 -14.06768 -14.06083 -14.01268 -13.98459 -10.04149 -10.02377 -9.98576 -9.97948 -9.95660 -9.95619 -9.93163 -9.92372 -9.92265 -9.92149 -9.90308 -9.90035 -9.88976 -9.88911 -9.88792 -9.88742 -9.88553 -0.98719 -0.96580 -0.95397 -0.89600 -0.85995 -0.83564 -0.83094 -0.74430 -0.73443 -0.71175 -0.67142 -0.66688 -0.66256 -0.65251 -0.64073 -0.60567 -0.59691 -0.58473 -0.55195 -0.54692 -0.53880 -0.52767 -0.51151 -0.48967 -0.48452 -0.46242 -0.45279 -0.44502 -0.43826 -0.42168 -0.41805 -0.41231 -0.40691 -0.40568 -0.39942 -0.39402 -0.39117 -0.37924 -0.37865 -0.37206 -0.36904 -0.36763 -0.35468 -0.35347 -0.34632 -0.34559 -0.34471 -0.33785 -0.32914 -0.32247 -0.31690 -0.31023 -0.29898 -0.29462 -0.29221 -0.28459 -0.27385 -0.26449 -0.25420 -0.25062 -0.24880 -0.23848 -0.23371 -0.21601 -0.19993 -0.15690 -0.07556 -0.02929 -0.01522 0.06373 0.06750 0.07133 0.07321 0.07963 0.08030 0.08564 0.09168 0.09361 0.10069 0.10235 0.10519 0.10984 0.11443 0.11953 0.12289 0.12562 0.13551 0.13733 0.13877 0.14578 0.14702 0.15637 0.16035 0.16624 0.16804 0.17093 0.17185 0.17464 0.17648 0.17940 0.18194 0.18523 0.18757 0.19271 0.19342 0.19831 0.19974 0.20429 0.20759 0.21289 0.21412 0.22142 0.22486 0.23322 0.23633 0.24063 0.24504 0.24961 0.25203 0.25610 0.26395 0.26601 0.26744 0.27562 0.28231 0.28790 0.29095 0.29897 0.30108 0.30706 0.30857 0.31810 0.32221 0.33144 0.33415 0.33570 0.34086 0.35011 0.35825 0.35976 0.36337 0.36681 0.37157 0.38215 0.38633 0.39161 0.40486 0.40826 0.41164 0.41562 0.41776 0.42552 0.42951 0.43473 0.44625 0.44977 0.45858 0.46731 0.47911 0.48129 0.48843 0.49748 0.50175 0.51088 0.51904 0.52574 0.53455 0.55225 0.55566 0.56976 0.58096 0.59710 0.60535 0.62270 0.62954 0.64761 0.65739 0.67761 0.69505 0.70453 0.72382 0.73578 0.74975 0.76609 0.78301 0.79209 0.81312 0.81845 0.82796 0.83763 0.85137 0.85913 0.86852 0.87581 0.88320 0.89350 0.90725 0.92047 0.93040 0.95056 0.95733 0.96001 0.96345 0.96709 0.98861 0.98968 1.01478 1.02950 1.04797 1.05012 1.06438 1.06721 1.07280 1.08678 1.10166 1.10890 1.11549 1.11874 1.12042 1.12781 1.13688 1.15263 1.16084 1.16287 1.16658 1.17541 1.19331 1.21560 1.22085 1.22978 1.24480 1.24966 1.27125 1.30101 1.31932 1.33907 1.40760 1.41781 1.44689 1.45732 1.47760 1.49157 1.55928 1.66228 1.67836 1.73731 22.31429 22.39329 22.46595 22.47506 22.51345 22.55468 22.56297 22.56829 22.58931 22.60430 22.61116 22.61452 22.66315 22.67595 22.67809 22.69909 22.70597 31.46567 31.48915 31.49945 31.55615 31.58275 41.55024 41.56761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285151 -0.269303 -0.129874 -0.146661 -0.147956 -0.092660 -0.226315 0.031732 -0.465158 -0.415019 -0.408750 -0.397059 -0.384780 -0.344614 -0.406788 -0.673541 -0.371434 0.147991 0.061859 -0.216951 0.191047 0.209665 -0.610824 -0.602488 0.170268 0.203628 0.215819 0.185031 0.207926 0.199479 0.191156 0.189694 0.197552 0.197650 0.191796 0.189855 0.205130 0.250989 0.225578 0.189748 0.246321 0.237882 0.206474 0.249908 0.267135 0.270134 0.247803 0.247719 0.266683 0.250774 0.250900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N N C C C C C C C C C C C C C C C C C -0.285151 -0.269303 -0.129874 -0.146661 -0.147956 -0.092660 -0.226315 0.202000 -0.045711 -0.022062 -0.018115 -0.009812 0.004666 0.050371 0.069779 0.000409 0.084948 0.147991 0.061859 0.050184 0.191047 0.209665 0.154832 0.165869 0.00000 -1.43340217e+00 -7.70117180e-01 5.39937001e-01 2.89629595e+02 5.81791688e+00 2.34902279e+02 -2.29565451e+01 2.06157453e+00 1.55802605e+02 -4.3111 -0.0008 -0.0005 0.0007 3.5160 7.3582 11.5779 18.8189 25.2566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9652 18.0440 25.2046 46.7039 55.2043 82.7614 87.6951 101.8926 109.0285 117.8480 123.3807 138.9508 158.3277 160.8552 196.6413 211.6730 233.9307 244.6247 273.5385 287.2738 292.4826 293.1553 331.1283 345.6363 354.6879 369.4779 376.0273 395.8649 416.7781 428.0885 431.0926 436.1582 461.4639 482.3174 488.9282 536.1128 561.6347 615.0142 640.5092 669.0737 704.5348 738.0359 746.3579 750.1375 770.7906 782.7687 785.9127 806.4039 833.8587 849.7397 862.3651 888.0398 895.5282 910.8672 925.1488 958.1362 977.3372 1008.0597 1026.9589 1041.6118 1046.2713 1050.0740 1058.0255 1059.6230 1069.8725 1078.9893 1106.8345 1114.4889 1121.8919 1130.1308 1132.3652 1148.7095 1166.1041 1168.4890 1193.7102 1216.9952 1222.6247 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