Gaussian 09 GINC-KIMIK2032 CBGUSER 000215569 EM64L-G09RevD.01 23-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 338.25099999999975 0 1 AuxInfo=1/0/N:22,24,23,25,20,21,26,27,16,18,17,19,12,14,15,13,8,10,9,11,6,7,5,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4,25.1/rA:60OOO1N4CC3C3C3C3C3C3CCCCC3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s6;s7;s4;s1;s2s12;s2s13;s8;s9;s10;s11;s4;s4;s8;s9;s10;s11;s16s18;s17s19;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30379.inp" -scrdir="/scratch/" chk=000215569.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 000215569 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 5 13 14 15 4 12 20 21 6 7 28 8 10 9 11 16 22 17 23 18 24 19 25 14 29 30 15 31 32 33 34 35 36 26 37 27 38 26 39 27 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.4591 1.4492 1.4488 1.4511 1.299 1.5428 1.5269 1.5214 1.5157 1.5186 1.1266 1.4173 1.4084 1.421 1.4082 1.4003 1.497 1.3998 1.4982 1.4091 1.4939 1.4109 1.4932 1.5224 1.1137 1.1162 1.5279 1.1082 1.1025 1.106 1.1044 1.1073 1.1022 1.3968 1.0875 1.3961 1.0872 1.3913 1.0877 1.3899 1.0883 1.1036 1.0944 1.1003 1.1024 1.109 1.0989 1.102 1.098 1.0989 1.0971 1.0979 1.1031 1.0951 1.1052 1.111 1.0978 1.0996 1.1006 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 14 3 3 3 12 12 20 1 1 1 6 6 7 5 5 8 5 5 9 6 6 16 7 7 17 6 6 18 7 7 19 4 4 4 14 14 29 1 1 1 15 15 31 2 2 2 12 12 33 2 2 2 13 13 35 8 8 26 9 9 27 10 10 26 11 11 27 4 4 4 41 41 42 4 4 4 44 44 45 8 8 8 47 47 48 9 9 9 50 50 51 10 10 10 53 53 54 11 11 11 56 56 57 16 16 18 17 17 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 13 15 12 20 21 20 21 21 6 7 28 7 28 28 8 10 10 9 11 11 16 22 22 17 23 23 18 24 24 19 25 25 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 26 37 37 27 38 38 26 39 39 27 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 18 59 59 19 60 60 114.3741 113.8563 108.0272 109.9091 110.8435 109.9519 109.3684 108.7326 112.6939 103.2333 106.08 119.0753 106.7382 108.3029 116.8585 124.2387 118.8818 116.0247 125.575 118.3997 120.4496 121.085 118.4606 120.8558 121.4146 117.7285 119.797 123.3851 116.8154 119.8404 124.2081 115.9515 116.4109 106.8773 106.8674 110.8422 109.9632 105.2173 103.7327 110.3845 108.6311 111.3521 112.7379 109.8204 105.301 109.7867 108.0562 110.3913 113.9002 109.2709 103.7398 110.0588 108.6143 110.9994 112.8903 110.312 120.1773 120.0963 119.7263 120.1337 120.1321 119.7336 120.752 119.5363 119.711 121.0926 119.3728 119.5338 108.7314 112.7798 109.8986 109.2637 105.8554 110.0653 109.4269 112.0693 110.2491 108.421 106.4606 110.0368 111.3007 112.6161 111.6556 106.6744 107.468 106.8094 112.72 111.7942 110.1277 107.0771 107.0859 107.7877 112.3713 112.2391 110.5784 107.8076 107.871 105.6476 112.7794 111.3377 111.8863 106.6415 106.5585 107.2839 119.8815 119.9433 120.174 119.6507 120.0578 120.2911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 5 15 15 15 14 14 14 3 3 3 20 20 20 21 21 21 3 3 3 12 12 12 21 21 21 3 3 3 12 12 12 20 20 20 1 1 7 7 28 28 1 1 6 6 28 28 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 22 22 6 6 6 16 16 16 7 7 23 23 7 7 7 17 17 17 6 6 24 24 6 6 6 18 18 18 7 7 25 25 7 7 7 19 19 19 4 4 4 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 40 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 19 19 19 19 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 6 7 28 15 31 32 12 33 34 13 35 36 14 29 30 14 29 30 14 29 30 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 8 10 8 10 8 10 9 11 9 11 9 11 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 26 37 26 37 47 48 49 47 48 49 27 38 27 38 50 51 52 50 51 52 26 39 26 39 53 54 55 53 54 55 27 40 27 40 56 57 58 56 57 58 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 18 59 18 59 19 60 19 60 16 59 16 59 17 60 17 60 -72.7194 157.5299 43.7309 171.3217 51.9376 -68.527 163.7633 44.9259 -74.1648 173.0797 54.2625 -66.5967 171.8512 47.3923 -64.8556 51.9095 -72.5493 175.2027 -67.4159 168.1253 55.8773 52.1998 173.548 -63.2392 170.9919 -67.6599 55.5529 -69.295 52.0533 175.2661 52.5227 172.8246 -64.2441 -66.4796 53.8223 176.7535 173.4446 -66.2534 56.6778 156.3896 -21.9237 -82.5176 99.169 40.3323 -137.9811 -72.2527 108.0277 161.9984 -17.7212 39.9251 -139.7945 -176.0617 4.7485 2.3459 -176.8438 175.4398 -5.1478 -2.8418 176.5706 -177.9862 2.4059 1.7546 -177.8533 177.8014 -2.2018 -1.9122 178.0846 -0.3517 179.5727 178.859 -1.2166 53.8386 173.5779 -66.2579 -125.3669 -5.6276 114.5366 -0.5968 179.695 179.0252 -0.683 177.1215 -62.195 57.6035 -2.4983 118.1852 -122.0163 1.3844 -178.9045 -178.0658 1.6453 -140.9693 -19.2618 98.4336 38.4593 160.1668 -82.1377 0.9519 -179.3584 -179.0452 0.6446 -177.777 -57.9414 62.1033 2.2199 122.0555 -117.8998 75.988 -165.5796 -42.2229 -161.6052 -43.1727 80.184 -45.686 72.7465 -163.8968 -118.4147 -0.2464 124.2031 0.3053 118.4736 -117.0769 124.2625 -117.5692 6.8803 -1.156 179.2389 178.9193 -0.6858 -0.4149 179.8346 179.2945 -0.456 0.642 -179.7538 -179.0686 0.5356 0.2391 179.9891 -179.4501 0.2999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 360 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 22412 LenP2D= 68025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.60D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00180 0.00230 0.00271 0.00311 0.00351 0.00464 0.00609 0.00794 0.00861 0.01047 0.01249 0.01361 0.01404 0.01421 0.01503 0.01611 0.01683 0.01797 0.01851 0.01983 0.02006 0.02081 0.02084 0.02102 0.02111 0.02139 0.02142 0.02170 0.02186 0.02623 0.02889 0.03252 0.03481 0.04647 0.05012 0.05211 0.05324 0.05501 0.05595 0.05627 0.05909 0.06015 0.06106 0.06253 0.06288 0.06493 0.06822 0.07019 0.07032 0.07099 0.07143 0.07190 0.07230 0.07241 0.07319 0.07351 0.08145 0.08863 0.10004 0.11069 0.11447 0.11732 0.13251 0.13492 0.13614 0.14114 0.14443 0.15655 0.15709 0.15887 0.15910 0.15987 0.15998 0.15998 0.15999 0.16000 0.16001 0.16002 0.16002 0.16003 0.16013 0.16018 0.16029 0.16079 0.16107 0.16133 0.16205 0.16254 0.16726 0.17200 0.18110 0.19247 0.20512 0.21475 0.21956 0.22054 0.22109 0.22991 0.23284 0.23482 0.23760 0.24157 0.24692 0.24915 0.24973 0.25055 0.25178 0.25802 0.25937 0.27581 0.28412 0.29767 0.30120 0.30466 0.30958 0.31095 0.31613 0.32041 0.32244 0.32404 0.32527 0.32627 0.32801 0.32857 0.32870 0.32937 0.33003 0.33115 0.33248 0.33285 0.33362 0.33415 0.33425 0.33445 0.33485 0.33592 0.33636 0.33693 0.33738 0.33815 0.33879 0.33915 0.33955 0.33979 0.34073 0.34171 0.34664 0.34697 0.34887 0.34929 0.35033 0.35097 0.35130 0.35223 0.37373 0.38260 0.38346 0.39103 0.40076 0.40308 0.40765 0.42795 0.43003 0.43605 0.44381 0.45030 0.45157 0.45505 0.46564 0.46692 0.48742 0.61858 0.80788 RFO step: Lambda=-6.15847130D-09. 1 2 3 0.00283282 0.00000435 0.00000000 0.00000212 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 2.82525 2.77664 2.77630 2.78514 2.71474 2.91341 2.87457 2.87979 2.89571 2.91463 2.10440 2.70394 2.70337 2.72082 2.71072 2.67706 2.87883 2.67286 2.87526 2.67952 2.87635 2.68768 2.88105 2.89237 2.08464 2.08243 2.87870 2.09695 2.10490 2.10461 2.09962 2.09936 2.10110 2.66434 2.07215 2.66144 2.07177 2.66436 2.07258 2.65686 2.07174 2.07776 2.08797 2.07943 2.07773 2.08143 2.07919 2.08975 2.08484 2.09429 2.08444 2.09481 2.08530 2.08951 2.08385 2.08676 2.08589 2.08362 2.08318 2.07071 2.07059 1.95325 1.94985 1.86998 1.90072 1.89707 1.93957 1.93210 1.92293 1.93577 1.86769 1.83734 2.11492 1.85038 1.83675 2.05834 2.13179 2.09225 2.00995 2.19576 2.07670 2.08770 2.12547 2.06984 2.09681 2.13755 2.04882 2.07365 2.15074 2.05853 2.07303 2.19305 2.01703 2.07492 1.79718 1.83490 1.91533 1.94271 1.88623 1.89187 1.94268 1.90866 1.91435 1.91587 1.89042 1.93891 1.92146 1.91255 1.86225 1.95065 1.87640 1.90577 1.93231 1.89582 1.90649 1.92501 1.89851 2.10759 2.08027 2.09532 2.11033 2.07794 2.09490 2.12095 2.07261 2.08955 2.13142 2.06608 2.08569 1.84825 1.95930 1.87231 1.93762 1.89862 1.94364 1.85154 1.94613 1.86170 1.94081 1.90148 1.95734 1.95868 1.92754 1.95552 1.87914 1.86872 1.86998 1.92933 1.95774 1.93440 1.87395 1.89813 1.86766 1.91930 1.96053 1.94293 1.89924 1.89677 1.84249 1.91135 1.96297 1.96968 1.87259 1.88102 1.86181 2.08405 2.09965 2.09943 2.07732 2.10447 2.10129 -1.25303 2.68896 0.74082 -3.13162 1.04472 -1.04334 2.84746 0.78849 -1.27176 2.97362 0.87397 -1.20955 2.83276 0.71170 -1.26198 0.75828 -1.36279 2.94671 -1.38452 2.77760 0.80392 0.93353 3.05061 -1.09195 2.98947 -1.17664 0.96399 -1.14564 0.97144 3.11206 0.92090 3.03637 -1.10446 -1.12845 0.98702 3.12937 3.00229 -1.16542 0.97693 2.46292 -0.63547 -1.60942 1.57537 0.47727 -2.62112 -1.11905 2.06549 2.92286 -0.17578 0.82949 -2.26915 -3.09101 0.07033 0.00839 -3.11345 3.08151 -0.08541 -0.01606 3.10020 -3.14073 -0.00398 -0.03896 3.09779 3.13285 0.00516 0.03570 -3.09199 0.00834 -3.13358 3.13081 -0.01111 0.91442 3.01129 -1.18871 -2.20762 -0.11075 1.97244 0.01277 -3.13502 -3.12422 0.01117 -3.03665 -0.94576 1.14060 0.10023 2.19112 -2.00571 0.00741 3.13551 -3.11020 0.01790 -2.79965 -0.68170 1.38038 0.31682 2.43478 -1.78633 -0.00683 3.13722 3.12224 -0.01689 3.04387 -1.15894 0.94853 -0.08422 1.99616 -2.17956 1.07840 -3.11027 -1.06373 3.13885 -1.04982 0.99672 -1.05713 1.03739 3.08392 -1.54821 0.56722 2.65297 0.57612 2.69154 -1.50589 2.65123 -1.51654 0.56922 -0.01704 3.13570 3.12489 -0.00556 0.01649 -3.14022 -3.11884 0.00764 0.00908 3.13953 -3.11889 0.01156 -0.01957 3.13711 3.11954 -0.00697 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00019 -0.00017 -0.00026 -0.00028 -0.00026 -0.00006 -0.00005 -0.00008 -0.00007 -0.00005 -0.00009 -0.00001 0.00000 -0.00003 -0.00113 -0.00095 -0.00127 -0.00109 -0.00107 -0.00090 0.00076 0.00100 0.00104 0.00128 0.00080 0.00103 0.00017 0.00015 0.00000 -0.00003 -0.00016 -0.00019 0.00001 -0.00001 0.00000 -0.00012 -0.00021 -0.00033 -0.00004 0.00002 0.00020 0.00026 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00002 0.00002 0.00003 0.00000 0.00000 0.00006 0.00002 0.00018 0.00013 0.00053 0.00051 0.00047 0.00041 0.00039 0.00035 -0.00001 -0.00001 0.00002 0.00001 0.00017 0.00018 0.00014 0.00015 0.00016 0.00011 -0.00004 -0.00001 -0.00009 -0.00006 -0.00097 -0.00102 -0.00099 -0.00092 -0.00096 -0.00094 0.00052 0.00048 0.00046 0.00047 0.00044 0.00041 0.00051 0.00048 0.00045 0.00037 0.00043 0.00040 0.00039 0.00045 0.00042 0.00036 0.00041 0.00039 0.00001 0.00000 0.00003 0.00002 0.00010 0.00001 0.00015 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00011 -0.00002 -0.00014 -0.00005 2.82529 2.77662 2.77625 2.78512 2.71473 2.91344 2.87456 2.87978 2.89568 2.91465 2.10440 2.70391 2.70337 2.72084 2.71073 2.67707 2.87884 2.67286 2.87527 2.67951 2.87635 2.68769 2.88107 2.89233 2.08464 2.08243 2.87866 2.09694 2.10491 2.10463 2.09964 2.09938 2.10112 2.66434 2.07215 2.66144 2.07177 2.66437 2.07258 2.65685 2.07174 2.07775 2.08798 2.07944 2.07773 2.08143 2.07920 2.08975 2.08484 2.09429 2.08444 2.09481 2.08528 2.08950 2.08385 2.08675 2.08589 2.08364 2.08316 2.07071 2.07059 1.95318 1.94971 1.87001 1.90076 1.89708 1.93958 1.93203 1.92291 1.93550 1.86775 1.83734 2.11497 1.85051 1.83679 2.05848 2.13162 2.09228 2.00997 2.19575 2.07668 2.08768 2.12549 2.06985 2.09681 2.13760 2.04877 2.07365 2.15068 2.05860 2.07303 2.19312 2.01697 2.07485 1.79718 1.83494 1.91535 1.94271 1.88626 1.89198 1.94266 1.90864 1.91432 1.91582 1.89043 1.93890 1.92141 1.91263 1.86228 1.95060 1.87638 1.90580 1.93230 1.89582 1.90659 1.92492 1.89848 2.10759 2.08028 2.09532 2.11034 2.07793 2.09490 2.12093 2.07263 2.08955 2.13143 2.06606 2.08568 1.84824 1.95928 1.87235 1.93763 1.89861 1.94365 1.85154 1.94612 1.86171 1.94083 1.90149 1.95732 1.95869 1.92754 1.95553 1.87912 1.86873 1.86998 1.92932 1.95772 1.93442 1.87395 1.89817 1.86763 1.91933 1.96051 1.94288 1.89924 1.89680 1.84249 1.91132 1.96295 1.96972 1.87258 1.88103 1.86182 2.08406 2.09964 2.09943 2.07731 2.10448 2.10130 -1.25274 2.68934 0.74114 -3.13176 1.04457 -1.04348 2.84854 0.78956 -1.27068 2.97544 0.87566 -1.20782 2.83204 0.71101 -1.26271 0.75748 -1.36355 2.94591 -1.38525 2.77690 0.80318 0.93330 3.05036 -1.09219 2.98930 -1.17682 0.96382 -1.14590 0.97116 3.11180 0.92083 3.03632 -1.10455 -1.12852 0.98697 3.12928 3.00227 -1.16542 0.97689 2.46180 -0.63642 -1.61069 1.57428 0.47620 -2.62202 -1.11829 2.06649 2.92390 -0.17451 0.83029 -2.26811 -3.09084 0.07048 0.00839 -3.11348 3.08135 -0.08560 -0.01605 3.10019 -3.14073 -0.00410 -0.03917 3.09746 3.13281 0.00517 0.03590 -3.09173 0.00833 -3.13361 3.13082 -0.01111 0.91446 3.01132 -1.18868 -2.20760 -0.11075 1.97244 0.01284 -3.13500 -3.12404 0.01130 -3.03612 -0.94526 1.14107 0.10064 2.19150 -2.00535 0.00740 3.13550 -3.11018 0.01791 -2.79948 -0.68151 1.38052 0.31697 2.43493 -1.78621 -0.00687 3.13721 3.12215 -0.01696 3.04289 -1.15995 0.94754 -0.08514 1.99520 -2.18050 1.07892 -3.10979 -1.06328 3.13932 -1.04938 0.99713 -1.05661 1.03787 3.08438 -1.54784 0.56765 2.65338 0.57651 2.69199 -1.50546 2.65158 -1.51612 0.56961 -0.01702 3.13571 3.12492 -0.00554 0.01659 -3.14021 -3.11869 0.00769 0.00908 3.13954 -3.11889 0.01157 -0.01968 3.13709 3.11940 -0.00701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.012788 0.002833 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.411452e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 5 13 14 15 4 12 20 21 6 7 28 8 10 9 11 16 22 17 23 18 24 19 25 14 29 30 15 31 32 33 34 35 36 26 37 27 38 26 39 27 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.4951 1.4693 1.4692 1.4738 1.4366 1.5417 1.5212 1.5239 1.5323 1.5424 1.1136 1.4309 1.4306 1.4398 1.4344 1.4166 1.5234 1.4144 1.5215 1.4179 1.5221 1.4223 1.5246 1.5306 1.1031 1.102 1.5233 1.1097 1.1139 1.1137 1.1111 1.1109 1.1119 1.4099 1.0965 1.4084 1.0963 1.4099 1.0968 1.406 1.0963 1.0995 1.1049 1.1004 1.0995 1.1014 1.1003 1.1058 1.1032 1.1083 1.103 1.1085 1.1035 1.1057 1.1027 1.1043 1.1038 1.1026 1.1024 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 14 3 3 3 12 12 20 1 1 1 6 6 7 5 5 8 5 5 9 6 6 16 7 7 17 6 6 18 7 7 19 4 4 4 14 14 29 1 1 1 15 15 31 2 2 2 12 12 33 2 2 2 13 13 35 8 8 26 9 9 27 10 10 26 11 11 27 4 4 4 41 41 42 4 4 4 44 44 45 8 8 8 47 47 48 9 9 9 50 50 51 10 10 10 53 53 54 11 11 11 56 56 57 16 16 18 17 17 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 13 15 12 20 21 20 21 21 6 7 28 7 28 28 8 10 10 9 11 11 16 22 22 17 23 23 18 24 24 19 25 25 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 26 37 37 27 38 38 26 39 39 27 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 18 59 59 19 60 60 111.9128 111.718 107.1419 108.903 108.694 111.1292 110.7013 110.1756 110.9113 107.011 105.2717 121.176 106.0188 105.2382 117.9341 122.1425 119.8772 115.1616 125.8078 118.9863 119.6165 121.7807 118.5933 120.1384 122.4725 117.3886 118.8112 123.2282 117.9453 118.7757 125.6527 115.5672 118.8842 102.971 105.1318 109.7405 111.309 108.0731 108.3963 111.3076 109.3583 109.6842 109.7711 108.3131 111.0913 110.0913 109.5812 106.6991 111.7638 107.5098 109.1926 110.7135 108.6223 109.2338 110.2952 108.7765 120.7563 119.1907 120.053 120.9128 119.0571 120.0291 121.5213 118.752 119.7222 122.1215 118.3774 119.501 105.8972 112.2598 107.2754 111.0174 108.7832 111.3623 106.0853 111.5051 106.6677 111.2004 108.9466 112.1475 112.2242 110.4402 112.0432 107.6671 107.0698 107.1422 110.5426 112.1702 110.8329 107.3695 108.7547 107.009 109.9675 112.3302 111.3214 108.8187 108.6771 105.567 109.5121 112.4701 112.8542 107.2917 107.7745 106.6741 119.4072 120.3012 120.2886 119.0217 120.5775 120.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 5 15 15 15 14 14 14 3 3 3 20 20 20 21 21 21 3 3 3 12 12 12 21 21 21 3 3 3 12 12 12 20 20 20 1 1 7 7 28 28 1 1 6 6 28 28 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 22 22 6 6 6 16 16 16 7 7 23 23 7 7 7 17 17 17 6 6 24 24 6 6 6 18 18 18 7 7 25 25 7 7 7 19 19 19 4 4 4 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 13 13 13 14 14 14 15 15 15 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 19 19 19 19 25 25 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 6 7 28 15 31 32 12 33 34 13 35 36 14 29 30 14 29 30 14 29 30 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 8 10 8 10 8 10 9 11 9 11 9 11 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 26 37 26 37 47 48 49 47 48 49 27 38 27 38 50 51 52 50 51 52 26 39 26 39 53 54 55 53 54 55 27 40 27 40 56 57 58 56 57 58 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 18 59 18 59 19 60 19 60 16 59 16 59 17 60 17 -71.7935 154.066 42.4458 -179.4286 59.8582 -59.7792 163.1473 45.1771 -72.8664 170.3758 50.0747 -69.3023 162.3054 40.7773 -72.3063 43.446 -78.0821 168.8343 -79.3273 159.1446 46.061 53.4874 174.7873 -62.5642 171.2839 -67.4163 55.2323 -65.6403 55.6596 178.3081 52.7635 173.9712 -63.2812 -64.6557 56.5521 179.2997 172.0185 -66.7737 55.9739 141.1151 -36.4096 -92.2132 90.2621 27.3457 -150.179 -64.1168 118.3441 167.4674 -10.0717 47.5264 -130.0127 -177.1019 4.0295 0.481 -178.3876 176.5575 -4.8935 -0.9204 177.6286 -179.9508 -0.2281 -2.2322 177.4905 179.4992 0.2956 2.0456 -177.158 0.4777 -179.5412 179.3823 -0.6365 52.3922 172.5344 -68.1078 -126.4876 -6.3454 113.0124 0.7319 -179.6233 -179.0046 0.6401 -173.987 -54.1883 65.3516 5.7429 125.5417 -114.9184 0.4248 179.6516 -178.2013 1.0255 -160.4083 -39.0583 79.0901 18.1525 139.5025 -102.349 -0.3913 179.7494 178.8914 -0.968 174.4007 -66.4021 54.3467 -4.8255 114.3717 -124.8795 61.788 -178.2053 -60.9474 179.843 -60.1503 57.1076 -60.5689 59.4378 176.6957 -88.7057 32.4992 152.0042 33.0091 154.214 -86.281 151.9041 -86.8911 32.6139 -0.9761 179.6625 179.0429 -0.3185 0.9449 -179.9211 -178.6964 0.4376 0.5203 179.8818 -178.6992 0.6623 -1.1215 179.7429 178.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 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0.00157 -0.00067 0.00005 -0.00062 0.01301 0.00217 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 3.1735 3.4261 -2.0617 5.1049 -189.5405 -173.8696 -151.1544 -30.4755 7.2839 1.0875 -18.0190 -2.3481 20.3671 -30.4755 7.2839 1.0875 323.1908 28.1846 7.7004 141.9026 199.4086 -53.4212 17.0467 6.0019 3.0752 -23.5198 -11670.4133 -3763.4291 -2261.0967 -2608.8842 667.0755 -1471.9900 570.2534 194.9353 552.1959 -2667.3278 -1944.2135 -942.2368 379.2779 168.2229 -411.6892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:22,24,23,25,20,21,26,27,16,18,17,19,12,14,15,13,8,10,9,11,6,7,5,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4,25.1/rA:60OOO1N4CC3C3C3C3C3C3CCCCC3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s6;s7;s4;s1;s2s12;s2s13;s8;s9;s10;s11;s4;s4;s8;s9;s10;s11;s16s18;s17s19;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2591828 0.1101493 0.0954316 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= 322 322 322 322 322 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 26106 NPrTT= 130971 LenC2= 22302 LenP2D= 67253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.12D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 326 326 326 326 326 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1174.37833825191 -1174.55419076907 -0.175852517164 -1174.74437711126 -0.190186342187 -1168.42829471704 6.316082394218 -1174.34406164802 -5.915766930977 -1174.91833827215 -0.574276624128 -1174.94539088713 -0.027052614980 -1174.95195517023 -0.006564283101 -1174.95304145082 -0.001086280595 -1174.95309889208 -0.000057441254 -1174.95311332821 -0.000014436132 -1174.95286223163 0.000251096584 -1174.95290752521 -0.000045293584 -1174.95290525039 0.000002274823 -1174.95290790036 -0.000002649973 -1174.95290795603 -0.000000055667 -1174.95290795713 -0.000000001104 -1174.95290795729 -0.000000000157 -1174.95290795732 -0.000000000030 -1174.95290796 19 1.170446981955e+03 -8.018268938842e+03 3.031978015054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 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. 1.24854706e+00 1.34795059e+00 -8.11144978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000461965 0.008785830 -0.002335427 0.000767844 -0.005163875 -0.002973621 -0.070210705 -0.070588810 0.014118384 0.041941438 0.042906206 -0.008077016 0.000802098 0.001400227 -0.004355200 0.003686000 -0.005772766 -0.003298933 0.007790238 -0.001187424 -0.005933253 0.003928112 -0.004580800 -0.002310235 0.000780276 0.001141779 -0.007389636 -0.006752828 -0.001825321 0.003626101 0.005731766 0.003916454 0.009588772 -0.007946142 0.010359004 -0.016758515 0.001685639 0.008580569 -0.001262146 0.001103092 -0.005208099 -0.002523402 -0.000524396 -0.010798422 -0.000712066 0.002467484 -0.002585233 0.001733891 0.000724607 0.003075264 -0.001171173 -0.001883403 0.001118282 0.000037672 -0.000752917 0.000212302 0.003194327 0.000260890 0.011889425 0.012855990 0.025870043 -0.001890225 -0.002143586 0.009959461 0.003504426 -0.005133419 -0.008027103 -0.001174794 -0.008523915 -0.010051855 0.018558039 -0.004970341 -0.004301292 -0.009327700 0.012641487 0.000575440 -0.011275702 0.007822241 0.007735655 0.010535165 -0.001036000 0.000737310 0.003716628 0.006971657 0.004895501 -0.002099900 0.009671586 0.001594407 0.004126991 0.008879036 -0.004045378 0.000076400 -0.003123055 0.000952508 -0.003412981 -0.005836258 -0.003830403 0.001769116 -0.001823688 -0.005892018 0.004350849 0.000693832 0.004189038 0.001666153 -0.002327764 -0.000453892 0.003470148 -0.005152811 0.004967100 -0.002913580 -0.000638532 0.000539601 0.002105247 -0.005467939 -0.004685995 0.001073101 0.003720497 0.000846184 0.000649328 0.004990206 0.002926207 -0.005802077 -0.004915262 0.005283405 0.004968218 0.000968322 -0.001191623 -0.001924865 -0.006669539 -0.006972955 0.003079783 -0.002405778 -0.008698753 -0.007941794 0.001949171 -0.006922169 0.002478612 0.004325521 0.001151583 0.002657367 -0.002003324 0.000575434 -0.003647526 0.002258766 -0.000294449 0.000358786 -0.006375154 0.003421451 0.003391752 -0.000909437 0.001065723 -0.006231988 -0.003006554 -0.000611935 -0.001709093 -0.000485151 -0.001738532 -0.003349857 0.007905482 -0.001968384 -0.003793397 0.003466575 0.005461566 0.006206344 0.002978064 0.002947656 0.005124362 0.000547472 -0.000991849 -0.001420677 0.001724851 -0.000967284 -0.001972523 0.001654982 -0.000138531 -0.003528943 0.003127483 0.002951998 0.003876214 0.000595763 0.070588810 0.010262493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1174.99035231598 -1174.99044054270 -0.000088226726 -1174.99044584978 -0.000005307083 -1174.99126821813 -0.000822368342 -1174.99129325664 -0.000025038508 -1174.99128738856 0.000005868072 -1174.99129442503 -0.000007036470 -1174.99129458523 -0.000000160198 -1174.99129458969 -0.000000004463 -1174.99129459003 -0.000000000340 -1174.99129459001 0.000000000024 -1174.99129459 11 1.168946602575e+03 -7.918789925735e+03 2.983223616491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.666367 22.674930 22.705360 22.707756 22.713324 22.723972 22.739187 22.812219 22.815530 31.454710 41.518065 41.571275 41.573709 29.118011 29.117146 29.122458 22.051055 15.958786 15.957251 15.958437 15.957756 15.956035 15.955554 15.954996 15.955558 15.955176 15.954693 15.954910 15.955337 15.953514 15.955452 15.955207 15.954553 15.954417 15.954304 15.955536 15.954306 15.955230 15.954719 15.954768 2.406883 2.410871 2.116913 1.486364 1.479494 1.936755 1.721129 1.517687 1.488231 1.735278 1.577306 1.625316 1.430330 1.520642 1.430679 1.496735 1.517493 1.647494 1.571921 1.534563 1.454330 1.581939 1.420226 1.460556 1.486340 1.354609 1.193442 1.190938 1.187743 1.125580 1.319087 1.286469 1.223509 1.303254 1.281970 1.276274 1.406063 1.274157 1.274273 0.965152 1.188776 1.083778 1.155668 1.273732 1.182662 1.193479 1.116341 1.168918 1.167067 1.188020 1.165802 1.415571 1.144791 1.312890 1.337285 1.185367 1.224345 1.879354 1.182121 1.303857 1.285607 1.442134 1.451749 1.499929 2.026904 2.000072 1.964341 1.569588 1.348717 1.337434 1.196672 1.836343 2.267735 2.273097 1.479345 1.417048 1.430293 1.437083 1.780830 1.349708 1.599203 1.689178 1.444073 1.338804 1.346565 1.519799 1.392136 1.704030 1.322391 1.207924 1.489311 1.504342 1.476446 1.535016 1.340995 1.458963 1.406915 1.321013 1.142604 1.218320 1.224606 1.350657 1.202900 1.237749 1.327698 1.223914 1.195190 1.218161 1.198759 1.243943 1.322618 1.362194 1.310989 1.386346 1.364642 1.258082 1.297767 1.378492 1.395362 1.347545 1.318886 1.322425 1.345775 1.358428 1.428105 1.392548 1.447967 1.659494 1.689265 1.313603 1.271157 1.161552 1.265630 1.229695 1.427594 1.482376 1.408195 1.427936 1.613456 1.656232 1.543033 1.629140 1.695447 1.397236 1.627847 1.810641 1.469103 1.603836 1.923291 1.709580 1.967676 1.551056 1.747458 1.869846 1.659546 1.644697 1.837386 1.981638 2.140772 2.039281 2.022119 1.927034 1.999924 1.881057 1.908274 1.817135 1.962514 1.705338 1.635899 1.766511 1.899009 2.031973 1.836560 2.075021 1.999298 2.011181 2.029398 1.789285 2.085177 1.703059 1.833331 1.887537 2.123187 1.893242 1.940857 2.031498 1.963121 1.951734 2.161298 2.128155 2.283788 2.050298 2.115596 2.245386 1.914234 1.964998 2.191480 2.748876 3.008168 2.514863 2.331572 2.280708 2.216869 2.353430 2.155803 2.386041 2.428472 2.335998 2.540436 2.443777 2.243463 2.426416 2.512133 2.344653 2.551027 2.625512 2.593099 2.621298 2.612347 2.670461 2.850861 2.970137 2.898030 2.809587 2.969278 2.892316 2.943430 2.890669 2.851186 3.006563 2.969089 2.975432 2.924187 2.892792 2.970217 2.938164 2.898796 2.781168 2.769997 2.870584 2.763124 2.685217 2.752286 2.641435 2.678982 2.763755 2.790873 2.728285 2.760167 2.808931 2.705386 2.688623 2.696961 2.793689 2.711542 2.849027 2.732418 2.730722 2.726716 2.665759 2.819789 2.804340 2.877285 2.994226 2.737720 2.917116 2.749617 2.934684 2.942793 2.923340 2.787908 2.999819 2.915346 3.107901 2.999741 2.904547 2.946190 3.903183 3.709262 4.949131 5.168839 5.221815 57.411046 57.408899 57.400971 57.409623 57.386388 57.408693 57.410148 57.397213 57.389063 57.407379 57.406057 57.392752 57.394837 57.400976 57.391827 57.395392 57.394460 57.396605 57.408445 57.398065 57.388648 57.389950 57.388115 80.069255 105.846786 105.848295 105.842742 1.168946602575D+03 PT32283.700S 2017-11-23T19:55:05.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13237 0.85930 0.94071 0.93039 1.01855 1.14991 1.25675 0.22953 0.37316 0.39820 1.13236 0.85937 0.94200 0.91184 1.00317 1.14897 1.27628 0.20360 0.38955 0.42432 1.13257 0.85918 0.95554 0.97270 1.03700 1.04624 1.27700 0.32893 0.34011 0.49018 1.15953 0.83070 0.85773 0.70005 0.99263 0.98520 0.99131 0.10263 0.11569 0.18473 1.17436 0.81369 0.72557 0.77131 0.74942 0.89881 0.93168 -0.00290 0.09902 0.10308 1.17430 0.81365 0.74553 0.43458 0.89493 0.86648 0.85626 0.01942 0.03173 -0.02133 1.17431 0.81369 0.74759 0.42519 0.83826 0.85339 0.92143 0.10664 -0.01572 -0.10343 1.17435 0.81378 0.75325 0.39384 0.87772 0.87465 0.84810 -0.08039 -0.03920 0.07052 1.17437 0.81380 0.75712 0.38391 0.81111 0.87743 0.90466 0.09796 -0.03533 -0.14333 1.17435 0.81375 0.75380 0.39973 0.87657 0.87475 0.84852 -0.01738 -0.01411 -0.01245 1.17436 0.81377 0.75618 0.40398 0.81055 0.87232 0.91367 0.10076 -0.00682 -0.15833 1.17442 0.81397 0.74012 0.62511 0.93725 0.88924 0.78204 0.21999 0.14086 0.07740 1.17437 0.81405 0.74776 0.63042 0.83593 0.87328 0.89641 0.05598 0.12648 0.13959 1.17437 0.81417 0.74569 0.60807 0.74351 0.90653 0.95692 0.01837 0.11804 0.19554 1.17440 0.81412 0.75215 0.60703 0.82987 0.85931 0.90847 0.05617 0.12026 0.15834 1.17435 0.81399 0.75096 0.54910 0.90058 0.88056 0.85469 0.20517 0.18121 0.15868 1.17434 0.81400 0.75135 0.53804 0.82580 0.87904 0.93273 0.20910 0.15718 0.19231 1.17434 0.81399 0.75075 0.54327 0.89711 0.87746 0.86273 0.17380 0.09892 0.20436 1.17435 0.81398 0.75221 0.53712 0.82392 0.87298 0.93607 0.21003 0.14377 0.20529 1.17434 0.81413 0.74308 0.67579 0.95428 0.85756 0.85704 0.21268 0.15308 0.18048 1.17432 0.81408 0.73999 0.68733 0.78282 0.92737 0.96015 0.07607 0.20480 0.21387 1.17414 0.81422 0.72148 0.73925 0.89832 0.94135 0.91296 0.19302 0.25793 0.21909 1.17415 0.81419 0.72236 0.74330 0.93590 0.92650 0.88898 0.23734 0.25727 0.18101 1.17413 0.81414 0.71616 0.77108 0.90069 0.92374 0.93178 0.19279 0.22877 0.21763 1.17413 0.81413 0.71864 0.77732 0.93469 0.93729 0.88455 0.23872 0.23928 0.18128 1.17438 0.81408 0.75468 0.52783 0.88597 0.88486 0.85394 0.03334 0.15644 0.16203 1.17438 0.81407 0.75604 0.51771 0.81619 0.88195 0.92584 0.20538 0.17864 -0.03411 0.51108 0.31528 0.50483 0.24166 0.50255 0.24017 0.51063 0.24286 0.51941 0.28139 0.51486 0.28549 0.51769 0.26132 0.51170 0.26414 0.51926 0.27651 0.52087 0.23827 0.52149 0.24004 0.52069 0.24188 0.52086 0.24100 0.50692 0.22986 0.51678 0.27848 0.51041 0.23779 0.50864 0.23693 0.50917 0.25313 0.51147 0.25991 0.50967 0.23530 0.51422 0.24685 0.51242 0.25980 0.51535 0.24509 0.51352 0.26610 0.50803 0.23130 0.51522 0.26782 0.50375 0.22648 0.50976 0.24930 0.51621 0.25033 0.51431 0.21983 0.51009 0.22865 0.51959 0.25154 0.51993 0.25065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288873 -0.291466 -0.439462 0.079808 -0.264052 0.184435 0.238670 0.313355 0.358305 0.302477 0.319573 -0.400388 -0.294284 -0.281197 -0.280125 -0.469301 -0.473897 -0.396730 -0.469717 -0.622445 -0.580785 -0.871763 -0.880997 -0.870910 -0.900023 -0.247547 -0.236103 0.173638 0.253514 0.257280 0.246507 0.199204 0.199649 0.220992 0.224156 0.204234 0.240859 0.238467 0.237432 0.238138 0.263222 0.204736 0.251795 0.254430 0.237700 0.228613 0.255032 0.238930 0.227776 0.239560 0.220382 0.260672 0.216961 0.269775 0.240941 0.233452 0.265857 0.261252 0.228867 0.229419 0.00000 -9.96112 -9.95990 -9.95239 -9.93579 -9.92184 -9.91773 -9.91669 -9.91536 -9.91511 -9.91495 -9.91278 -9.91202 -9.90503 -9.90245 -9.90177 -9.89973 -9.89827 -9.89751 -9.89726 -9.89136 -9.88244 -9.87986 -0.95155 -0.93400 -0.92738 -0.78619 -0.77724 -0.73528 -0.71816 -0.70948 -0.70747 -0.69941 -0.68312 -0.67377 -0.65448 -0.64497 -0.62748 -0.61186 -0.60763 -0.60006 -0.58890 -0.55799 -0.53654 -0.52937 -0.51849 -0.51514 -0.50699 -0.46792 -0.46232 -0.45321 -0.45031 -0.44843 -0.43531 -0.42611 -0.42110 -0.41497 -0.40670 -0.40140 -0.39355 -0.38584 -0.38315 -0.38022 -0.37733 -0.37028 -0.36769 -0.36564 -0.35989 -0.35837 -0.35649 -0.35553 -0.35338 -0.35257 -0.34672 -0.34098 -0.33574 -0.33466 -0.33211 -0.32560 -0.32205 -0.30899 -0.30734 -0.30174 -0.30086 -0.29790 -0.29279 -0.28982 -0.28150 -0.26957 -0.22677 -0.21869 -0.21728 -0.21309 -0.21006 -0.20482 -0.12869 -0.12692 -0.05063 -0.03631 -0.03209 -0.02881 0.02753 0.04925 0.05632 0.06411 0.06716 0.07257 0.07520 0.08270 0.08445 0.09393 0.09669 0.09863 0.10011 0.10342 0.10560 0.11103 0.11421 0.12169 0.12389 0.13062 0.13161 0.13474 0.13715 0.13946 0.14232 0.14535 0.14694 0.15041 0.15278 0.15476 0.15862 0.16121 0.16217 0.16402 0.16982 0.17470 0.17659 0.17823 0.18152 0.18763 0.18957 0.19141 0.19621 0.19719 0.20184 0.21097 0.21581 0.22075 0.22262 0.23094 0.23505 0.24160 0.24828 0.24940 0.25148 0.25656 0.26075 0.26601 0.27257 0.27567 0.28005 0.29228 0.29560 0.30211 0.30406 0.30507 0.30963 0.31301 0.31677 0.31895 0.32477 0.32902 0.33131 0.33548 0.33891 0.34161 0.35293 0.35447 0.36410 0.36738 0.37142 0.37329 0.38001 0.38154 0.38320 0.38593 0.38985 0.39725 0.39811 0.40350 0.40827 0.40903 0.41832 0.42018 0.42121 0.42880 0.43477 0.43953 0.44504 0.44994 0.45816 0.45864 0.46496 0.47756 0.48099 0.49165 0.49515 0.50872 0.51863 0.52077 0.53179 0.53826 0.55578 0.56189 0.56810 0.59383 0.60056 0.61003 0.61746 0.62658 0.63000 0.63380 0.64009 0.65123 0.67586 0.69047 0.69359 0.70586 0.70923 0.72832 0.73943 0.74757 0.75917 0.76622 0.78795 0.80445 0.82189 0.82901 0.83905 0.84892 0.85924 0.86699 0.87937 0.88538 0.89574 0.91089 0.91678 0.92581 0.93423 0.94213 0.96005 0.96089 0.97018 0.97315 0.98991 0.99452 1.00355 1.01213 1.02176 1.03758 1.04916 1.05159 1.06041 1.07496 1.08346 1.09036 1.09779 1.10706 1.11371 1.11989 1.12758 1.13058 1.14548 1.14825 1.15169 1.16557 1.17326 1.18176 1.18795 1.19005 1.21329 1.22719 1.23350 1.25008 1.25205 1.25828 1.27375 1.27906 1.29111 1.31044 1.33835 1.35837 1.36130 1.38365 1.39449 1.41135 1.44049 1.46204 1.46978 1.54277 1.55665 1.67049 1.77981 1.81938 22.32021 22.41234 22.46734 22.50527 22.54877 22.55227 22.57615 22.59332 22.59563 22.60723 22.61265 22.63274 22.63968 22.64414 22.66637 22.67493 22.70536 22.70776 22.71332 22.72397 22.73919 22.81222 22.81553 31.45471 41.51807 41.57128 41.57371 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 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0.257752 0.225555 0.227303 0.00000 1.89190298e+00 5.97962705e-01 -1.54740312e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8087 1.5199 -3.9331 6.3956 -205.8537 -162.2976 -150.8039 -19.4144 18.9211 2.2369 -32.8686 10.6875 22.1812 -19.4144 18.9211 2.2369 483.4621 -2.1941 -16.4836 87.6499 127.6949 -135.7788 31.0337 1.9760 2.8119 -25.4627 -12992.8759 -3815.0042 -2386.4495 -2113.9138 1077.2216 -990.6892 391.8073 118.0080 458.9367 -2350.3077 -2094.1770 -1008.3633 410.8678 91.2933 -346.5322 0 -1174.9912946 9.971E-9 4.323E-6 -24.4370249,7.9458671,16.4911578,-14.4341155,14.0673418,1.6630826 C01 [X(C23H33N1O3)] 1.891903 0.5979627 -1.5474031 @ 0.000013038 -0.000003180 0.000001622 -0.000001915 -0.000004726 -0.000000737 -0.000005234 0.000001159 -0.000002873 0.000003994 0.000000880 -0.000013065 -0.000007840 -0.000002801 -0.000003140 0.000002292 -0.000000871 0.000005404 0.000001958 0.000003841 0.000003795 -0.000004241 0.000001816 0.000009088 0.000001104 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AuxInfo=1/0/N:22,24,23,25,20,21,26,27,16,18,17,19,12,14,15,13,8,10,9,11,6,7,5,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4,25.1/rA:60OOO1N4CC3C3C3C3C3C3CCCCC3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s6;s7;s4;s1;s2s12;s2s13;s8;s9;s10;s11;s4;s4;s8;s9;s10;s11;s16s18;s17s19;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000215569 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H33NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:22,24,23,25,20,21,26,27,16,18,17,19,12,14,15,13,8,10,9,11,6,7,5,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4,25.1/rA:60OOO1N4CC3C3C3C3C3C3CCCCC3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s6;s7;s4;s1;s2s12;s2s13;s8;s9;s10;s11;s4;s4;s8;s9;s10;s11;s16s18;s17s19;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4005.inp" -scrdir="/scratch/" chk=000215569-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 000215569 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000069 0.097801 0.022346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.365410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2591.6284465663 336 780 336 101 101 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 60 60 60 1.00e+00 60 T C23H33NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:22,24,23,25,20,21,26,27,16,18,17,19,12,14,15,13,8,10,9,11,6,7,5,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4,25.1/rA:60OOO1N4CC3C3C3C3C3C3CCCCC3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s6;s7;s4;s1;s2s12;s2s13;s8;s9;s10;s11;s4;s4;s8;s9;s10;s11;s16s18;s17s19;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2591828 0.1101493 0.0954316 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= 26106 NPrTT= 130971 LenC2= 22302 LenP2D= 67253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.12D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 326 326 326 326 326 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1174.43375519306 -1174.46077396252 -0.027018769460 -1171.93563498138 2.525138981138 -1174.75140523645 -2.815770255076 -1174.93276698914 -0.181361752689 -1174.98150993299 -0.048742943849 -1174.98891061301 -0.007400680018 -1174.99023302134 -0.001322408331 -1174.99065485192 -0.000421830579 -1174.99092764381 -0.000272791885 -1174.99108885327 -0.000161209468 -1174.99111504323 -0.000026189955 -1174.99111462570 0.000000417532 -1174.99122503107 -0.000110405373 -1174.99125717555 -0.000032144484 -1174.99125601151 0.000001164046 -1174.99125740407 -0.000001392561 -1174.99125742266 -0.000000018586 -1174.99125742310 -0.000000000447 -1174.99125742325 -0.000000000151 -1174.99125742323 0.000000000018 -1174.99125742 21 1.168946895461e+03 -7.918790395479e+03 2.983223796029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361954 IEndB= 361954 NGot= 939524096 MDV= 939292015 LenX= 939292015 LenY= 939178678 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523156 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 4.34D+02 6.94D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 9.56D+01 1.20D+00. 180 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 2.96D-01 3.85D-02. 180 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 7.77D-05 4.54D-04. 102 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 9.91D-09 8.15D-06. 19 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.22D-12 6.79D-08. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.76D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 847 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.256 24.180 285.200 0.348 7.868 234.079 458.735 51.564 512.543 14.065 21.666 429.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12598.500S 2017-11-23T20:47:59.000+01:00 -18.78029 -18.76627 -18.66222 -14.11256 -9.96297 -9.96112 -9.95990 -9.95239 -9.93579 -9.92184 -9.91773 -9.91669 -9.91537 -9.91512 -9.91493 -9.91277 -9.91200 -9.90502 -9.90245 -9.90176 -9.89971 -9.89825 -9.89751 -9.89727 -9.89136 -9.88243 -9.87987 -0.95155 -0.93401 -0.92737 -0.78618 -0.77724 -0.73528 -0.71816 -0.70948 -0.70747 -0.69941 -0.68312 -0.67377 -0.65448 -0.64496 -0.62748 -0.61186 -0.60763 -0.60006 -0.58890 -0.55799 -0.53654 -0.52937 -0.51849 -0.51514 -0.50699 -0.46792 -0.46232 -0.45320 -0.45030 -0.44843 -0.43531 -0.42611 -0.42110 -0.41497 -0.40670 -0.40140 -0.39355 -0.38584 -0.38315 -0.38022 -0.37733 -0.37028 -0.36769 -0.36564 -0.35989 -0.35838 -0.35649 -0.35554 -0.35338 -0.35256 -0.34672 -0.34098 -0.33574 -0.33466 -0.33211 -0.32560 -0.32205 -0.30899 -0.30734 -0.30174 -0.30086 -0.29789 -0.29278 -0.28982 -0.28151 -0.26957 -0.22678 -0.21870 -0.21728 -0.21309 -0.21005 -0.20482 -0.12869 -0.12692 -0.05062 -0.03630 -0.03208 -0.02881 0.02753 0.04925 0.05632 0.06411 0.06715 0.07257 0.07519 0.08270 0.08446 0.09393 0.09670 0.09863 0.10012 0.10343 0.10559 0.11103 0.11422 0.12169 0.12389 0.13063 0.13161 0.13474 0.13715 0.13946 0.14232 0.14536 0.14694 0.15041 0.15277 0.15476 0.15862 0.16121 0.16217 0.16402 0.16982 0.17471 0.17659 0.17822 0.18152 0.18764 0.18957 0.19141 0.19622 0.19720 0.20184 0.21098 0.21582 0.22077 0.22263 0.23095 0.23506 0.24161 0.24827 0.24942 0.25147 0.25657 0.26075 0.26601 0.27258 0.27568 0.28005 0.29229 0.29560 0.30211 0.30407 0.30507 0.30962 0.31302 0.31678 0.31895 0.32477 0.32902 0.33130 0.33549 0.33892 0.34162 0.35296 0.35449 0.36411 0.36739 0.37141 0.37328 0.38000 0.38156 0.38319 0.38592 0.38986 0.39727 0.39809 0.40352 0.40827 0.40904 0.41829 0.42016 0.42121 0.42880 0.43476 0.43954 0.44505 0.44995 0.45818 0.45863 0.46496 0.47754 0.48099 0.49165 0.49517 0.50875 0.51863 0.52077 0.53180 0.53825 0.55578 0.56194 0.56813 0.59384 0.60057 0.61001 0.61747 0.62659 0.63001 0.63380 0.64012 0.65128 0.67586 0.69047 0.69357 0.70586 0.70923 0.72831 0.73942 0.74753 0.75916 0.76620 0.78793 0.80449 0.82188 0.82900 0.83902 0.84892 0.85926 0.86698 0.87937 0.88538 0.89572 0.91088 0.91679 0.92581 0.93422 0.94214 0.96005 0.96088 0.97018 0.97316 0.98990 0.99451 1.00357 1.01213 1.02176 1.03757 1.04915 1.05159 1.06040 1.07496 1.08346 1.09039 1.09779 1.10705 1.11372 1.11991 1.12759 1.13058 1.14547 1.14825 1.15169 1.16557 1.17325 1.18175 1.18796 1.19008 1.21330 1.22719 1.23349 1.25010 1.25205 1.25826 1.27376 1.27905 1.29112 1.31045 1.33836 1.35838 1.36131 1.38366 1.39449 1.41136 1.44048 1.46204 1.46978 1.54278 1.55665 1.67050 1.77983 1.81938 22.32022 22.41235 22.46734 22.50527 22.54877 22.55228 22.57615 22.59332 22.59563 22.60723 22.61266 22.63275 22.63968 22.64415 22.66637 22.67493 22.70536 22.70776 22.71333 22.72398 22.73918 22.81222 22.81554 31.45472 41.51805 41.57128 41.57370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281920 -0.295250 -0.460066 0.022086 -0.272372 0.219060 0.208765 0.282316 0.344287 0.304736 0.281244 -0.387354 -0.273701 -0.258595 -0.260225 -0.439258 -0.449652 -0.427570 -0.439004 -0.598794 -0.576478 -0.860439 -0.842819 -0.832571 -0.862322 -0.241517 -0.241617 0.185183 0.267421 0.243466 0.234175 0.179637 0.196695 0.217986 0.208350 0.195724 0.232442 0.230690 0.232353 0.228927 0.258271 0.225261 0.249683 0.252888 0.249501 0.232868 0.249190 0.235330 0.228295 0.230434 0.208799 0.259426 0.202144 0.240605 0.269552 0.225954 0.257144 0.257749 0.225566 0.227323 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.281920 -0.295250 -0.460066 0.022086 -0.087189 0.219060 0.208765 0.282316 0.344287 0.304736 0.281244 0.123533 0.140111 0.156085 0.143849 -0.206816 -0.218962 -0.195217 -0.210077 0.134421 0.158779 -0.147624 -0.144160 -0.120270 -0.121475 -0.015951 -0.014294 0.00000 -2.07271008e+00 -7.49999448e-01 -1.21368751e+00 2.89255552e+02 2.41799731e+01 2.85200085e+02 3.48043089e-01 7.86755958e+00 2.34079156e+02 -9.1406 0.0002 0.0003 0.0007 4.2080 9.0985 11.2607 15.8927 24.0397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0047 14.7093 23.3925 36.0526 47.1280 61.5227 66.8764 72.0186 84.5430 107.6660 121.2074 132.9850 148.1890 158.8084 178.9069 202.2686 206.0064 214.7665 220.2487 221.3919 228.7698 231.3538 253.1749 262.1291 268.7121 284.6295 292.8954 298.0297 314.0941 327.6602 344.6590 346.2429 352.0586 383.0778 396.5485 438.1051 454.4263 456.0291 473.0985 490.3792 508.6973 520.9037 523.7516 528.7735 531.0901 538.6183 540.0556 559.2592 587.7951 675.6571 693.8734 706.2145 739.8223 756.8682 776.5061 777.8423 783.5949 817.0231 821.6181 837.1287 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