Gaussian 09 GINC-KIMIK2034 CBGUSER 000040560 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s5;s5;s6;s6;s13;s14;s15;s16;s17s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20632.inp" -scrdir="/scratch/" chk=000040560.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040560 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 7 51 8 52 9 53 10 54 11 13 14 12 15 16 8 9 23 10 24 11 25 12 26 27 28 29 30 17 31 32 18 33 34 19 35 36 20 37 38 21 39 40 21 41 42 22 43 44 22 45 46 47 48 49 50 1.4254 0.972 1.4262 0.9725 1.4265 0.9725 1.4295 0.9724 1.4626 1.4697 1.4696 1.4626 1.4696 1.4697 1.5472 1.5463 1.0959 1.5452 1.0956 1.5367 1.0909 1.535 1.0913 1.0994 1.0978 1.0991 1.098 1.5295 1.0968 1.098 1.5296 1.0979 1.0934 1.5296 1.0933 1.0978 1.5293 1.0968 1.098 1.5245 1.0958 1.0975 1.5243 1.096 1.0976 1.5244 1.0976 1.096 1.5244 1.0958 1.0975 1.0955 1.097 1.0955 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 11 13 12 12 15 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 27 6 6 6 10 10 29 5 5 5 17 17 31 5 5 5 18 18 33 6 6 6 19 19 35 6 6 6 20 20 37 13 13 13 21 21 39 14 14 14 21 21 41 15 15 15 22 22 43 16 16 16 22 22 45 17 17 17 18 18 47 19 19 19 20 20 49 1 2 3 4 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 51 52 53 54 13 14 14 15 16 16 8 9 23 9 23 23 7 10 24 10 24 24 7 11 25 11 25 25 8 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 21 41 42 41 42 42 22 43 44 43 44 44 22 45 46 45 46 46 18 47 48 47 48 48 20 49 50 49 50 50 107.7661 107.5705 107.5596 107.6688 110.4693 110.4807 111.1909 110.4753 110.4739 111.1909 107.9481 109.5328 106.4946 112.8561 108.8675 110.9017 109.767 109.2492 105.4737 113.4349 108.4608 110.1493 110.9605 107.6395 103.8832 114.7841 110.0561 108.9228 108.6966 107.9526 104.9066 114.0213 110.7909 110.0208 112.3693 111.0397 110.1659 108.8714 108.9476 105.1747 112.1358 111.0487 110.0736 109.0708 108.8724 105.3969 111.1414 109.8011 110.8643 108.0808 109.5466 107.2894 111.155 111.0509 111.9822 109.733 105.0227 107.6702 111.1481 112.0518 111.0307 104.9969 109.7298 107.6559 111.1472 109.7877 110.875 108.1006 109.5311 107.2817 111.3405 109.7467 109.5453 109.7051 109.449 106.952 111.3191 109.7866 109.5881 109.6523 109.4439 106.9494 111.3198 109.5907 109.7889 109.443 109.6506 106.9461 111.3407 109.7497 109.5467 109.7095 109.444 106.9479 110.4548 110.0981 109.4946 110.1059 109.4987 107.1244 110.4586 110.1009 109.4939 110.1035 109.497 107.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 51 51 51 52 52 52 53 53 53 54 54 54 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 2 2 2 7 7 7 24 24 24 3 3 3 7 7 7 25 25 25 4 4 4 8 8 8 26 26 26 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 9 23 7 10 24 7 11 25 8 12 26 9 27 28 9 27 28 17 31 32 17 31 32 18 33 34 18 33 34 10 29 30 10 29 30 19 35 36 19 35 36 20 37 38 20 37 38 2 10 24 2 10 24 2 10 24 3 11 25 3 11 25 3 11 25 4 12 26 4 12 26 4 12 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 21 39 40 21 39 40 21 39 40 21 41 42 21 41 42 21 41 42 22 43 44 22 43 44 22 43 44 22 45 46 22 45 46 22 45 46 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 20 49 50 20 49 50 20 49 50 19 49 50 19 49 50 19 49 50 -166.9713 69.7897 -50.2002 63.773 -61.1956 -179.5717 -58.1615 68.1989 -176.389 176.8945 -58.953 58.348 177.4858 -60.3022 55.8044 -59.0586 63.1534 179.2601 -178.0087 -58.4778 59.8992 58.9479 178.4788 -63.1442 177.9967 -59.5328 60.872 -58.9665 63.504 -176.0911 -57.9161 64.3941 -179.2775 178.6288 -59.0611 57.2674 177.9968 60.8642 -59.556 -58.9644 -176.0969 63.4829 -178.0075 -58.4568 59.9089 58.9529 178.5035 -63.1308 55.789 178.3086 -58.9731 176.9826 -60.4978 62.2205 -59.4308 63.0888 -174.1929 63.2662 -59.03 177.6839 -57.0234 -179.3196 57.3943 -179.4779 58.2259 -65.0602 63.9415 -56.5278 178.7118 -58.8643 -179.3337 55.906 179.3549 58.8856 -65.8748 177.6898 54.2571 -59.937 -58.2355 178.3318 64.1378 65.6546 -57.7781 -171.9721 -179.5983 56.9737 -57.5494 -58.7136 177.8585 63.3354 66.4565 -56.9714 -171.4945 -55.7974 -177.4567 65.4033 -176.3492 61.9916 -55.1485 67.0567 -54.6026 -171.7426 55.8186 177.4242 -65.3905 -67.4107 54.1949 171.3802 177.1121 -61.2823 55.9031 55.8126 -65.3976 177.4182 177.1704 55.9602 -61.224 -67.384 171.4058 54.2215 -55.7981 -177.4649 65.3974 -176.3497 61.9834 -55.1542 67.0627 -54.6042 -171.7418 52.3251 174.1388 -68.3357 174.0085 -64.1778 53.3477 -68.9319 52.8819 170.4074 -52.3232 -174.1324 68.335 -174.0069 64.1839 -53.3486 68.9701 -52.8391 -170.3716 -52.3194 -174.1344 68.3413 68.9771 -52.838 -170.3623 -174.0053 64.1796 -53.3447 52.3202 174.1338 -68.3386 174.0105 -64.176 53.3517 -68.9352 52.8783 170.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 16331 LenP2D= 49850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.67D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00299 0.00318 0.00487 0.00627 0.00637 0.00645 0.00658 0.00717 0.00835 0.00999 0.01030 0.01166 0.01231 0.01309 0.01474 0.01722 0.01933 0.02302 0.02331 0.02778 0.03069 0.03294 0.03911 0.04031 0.04063 0.04085 0.04089 0.04317 0.04372 0.04384 0.04486 0.04533 0.04540 0.04677 0.04814 0.04965 0.04983 0.05049 0.05080 0.05136 0.05415 0.05563 0.05611 0.05661 0.05679 0.05798 0.05938 0.05951 0.06127 0.06146 0.06749 0.06757 0.07190 0.07690 0.07796 0.07916 0.07944 0.07975 0.08016 0.08041 0.08050 0.08100 0.08533 0.08571 0.08899 0.09056 0.09182 0.09228 0.09265 0.09301 0.09404 0.09660 0.11993 0.11998 0.12362 0.12473 0.12766 0.13809 0.14734 0.15115 0.15414 0.15834 0.15898 0.16059 0.16171 0.16287 0.16637 0.17390 0.17594 0.17896 0.18438 0.19020 0.19688 0.20652 0.21196 0.21279 0.23291 0.23689 0.25165 0.26754 0.28082 0.28128 0.28173 0.28845 0.29104 0.29120 0.29175 0.29479 0.29598 0.30013 0.30388 0.31361 0.33139 0.33651 0.33796 0.33879 0.33897 0.33909 0.33916 0.33930 0.33952 0.33960 0.33963 0.33992 0.34017 0.34022 0.34027 0.34044 0.34082 0.34116 0.34132 0.34153 0.34155 0.34181 0.34189 0.34194 0.34303 0.34470 0.34475 0.34698 0.34792 0.35100 0.35216 0.35794 0.36738 0.39354 0.40526 0.40820 0.41476 0.42517 0.48537 0.50984 0.52348 0.52908 0.52981 RFO step: Lambda=-6.80200179D-08. 1 2 0.00128944 0.00000065 0.00000028 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 2.77890 1.90316 2.78088 1.88086 2.79574 1.87806 2.81447 1.87083 2.81791 2.82216 2.82121 2.78937 2.80760 2.80864 2.91970 2.93367 2.09769 2.91310 2.08258 2.94385 2.08496 2.91820 2.08684 2.10728 2.08909 2.12709 2.08908 2.91372 2.09067 2.11668 2.91211 2.11763 2.08699 2.91425 2.08746 2.12377 2.91379 2.08869 2.12266 2.92214 2.09160 2.09286 2.92086 2.09157 2.09267 2.91978 2.09196 2.09214 2.92013 2.09214 2.09209 2.09021 2.09744 2.09098 2.09802 1.79393 1.84132 1.86259 1.90292 1.94603 1.95714 1.92865 1.97645 1.96842 1.95513 1.87652 1.89581 1.92364 2.00675 1.87725 1.88353 1.92576 1.90365 1.83825 1.97939 1.91889 1.89227 1.95002 1.87956 1.81607 1.95147 1.91795 1.94427 1.82674 1.92697 1.91871 1.94928 1.91981 1.92043 1.99420 1.95534 1.86798 1.90226 1.86738 1.87028 1.95175 1.95245 1.89970 1.89972 1.87892 1.87845 1.93679 1.88688 1.92913 1.92633 1.90993 1.87370 1.93880 1.91931 1.90205 1.90975 1.92261 1.87007 1.94139 1.90102 1.92945 1.91140 1.90354 1.87583 1.93747 1.88553 1.94018 1.92311 1.89970 1.87696 1.93611 1.90689 1.90014 1.93166 1.91212 1.87567 1.93325 1.90784 1.90033 1.93131 1.91396 1.87600 1.93413 1.89677 1.90669 1.91324 1.93336 1.87843 1.93246 1.90871 1.89664 1.93332 1.91171 1.87987 1.92337 1.92730 1.90804 1.92913 1.90843 1.86658 1.91952 1.92940 1.90909 1.92979 1.90827 1.86690 -2.87970 1.22176 -0.83839 1.29930 -0.88592 -2.91384 -0.85547 1.29401 -2.92385 -2.85992 -0.75987 1.36213 2.86875 -1.24024 0.80494 -1.24122 0.93298 2.97816 -3.05338 -0.93859 1.10751 1.04068 -3.12771 -1.08161 3.05611 -1.11030 0.93475 -1.04425 1.07252 3.11758 -1.37190 0.76421 2.83767 2.66797 -1.47910 0.59436 3.02488 0.91653 -1.14078 -1.00816 -3.11651 1.10937 -3.01565 -0.90528 1.15022 1.01318 3.12355 -1.10414 1.27077 -2.87094 -0.74933 -2.89894 -0.75747 1.36414 -0.80063 1.34085 -2.82073 1.34912 -0.75898 -2.92744 -0.75379 -2.86190 1.25283 -2.84864 1.32644 -0.84202 1.01513 -1.06998 3.07552 -1.13852 3.05955 0.92187 3.00823 0.92311 -1.21458 -2.72181 1.35920 -0.65767 -0.57321 -2.77538 1.49093 1.58044 -0.62173 -2.63860 3.01806 0.85209 -1.17924 -1.24026 2.87696 0.84563 0.89707 -1.26890 2.98296 -0.99040 -3.12458 1.11496 -3.08181 1.06720 -0.97644 1.14310 -0.99107 -3.03471 0.99463 3.12714 -1.11135 -1.12773 1.00478 3.04947 3.10392 -1.04675 0.99794 0.97354 -1.12982 3.10842 3.07578 0.97242 -1.07252 -1.15906 3.02077 0.97583 -0.98455 -3.11965 1.11581 -3.07261 1.07547 -0.97225 1.15637 -0.97874 -3.02646 0.93226 3.06852 -1.16566 3.05195 -1.09497 0.95403 -1.16600 0.97026 3.01927 -0.93288 -3.06806 1.16480 -3.05163 1.09638 -0.95394 1.16499 -0.97018 -3.02051 -0.94663 -3.08253 1.14937 1.14692 -0.98899 -3.04027 -3.06590 1.08139 -0.96990 0.95274 3.08841 -1.14376 3.07341 -1.07411 0.97691 -1.13861 0.99706 3.04807 0.00003 -0.00005 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 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0.00002 0.00004 -0.00001 -0.00011 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00009 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00005 -0.00006 0.00002 -0.00021 0.00021 -0.00011 -0.00014 -0.00003 0.00007 0.00006 -0.00002 -0.00008 -0.00010 0.00006 -0.00007 0.00016 0.00005 -0.00022 0.00003 0.00006 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00013 -0.00003 0.00020 0.00011 -0.00024 0.00008 -0.00011 0.00007 0.00008 -0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00010 0.00017 -0.00007 -0.00002 0.00001 -0.00003 0.00003 0.00006 -0.00006 -0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00005 0.00003 -0.00008 0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00007 0.00006 -0.00003 0.00001 0.00001 0.00002 -0.00010 0.00002 0.00007 0.00000 -0.00004 0.00006 -0.00003 0.00003 -0.00008 0.00006 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00008 0.00009 0.00000 -0.00122 -0.00101 -0.00118 -0.00041 -0.00041 -0.00044 0.00000 0.00004 0.00025 0.00037 0.00029 0.00035 0.00051 0.00042 0.00049 -0.00043 -0.00037 -0.00038 -0.00033 -0.00026 -0.00028 0.00020 0.00021 0.00019 0.00024 0.00025 0.00022 -0.00127 -0.00104 -0.00110 -0.00102 -0.00079 -0.00085 0.00033 0.00020 0.00024 0.00002 -0.00011 -0.00006 -0.00031 -0.00035 -0.00036 -0.00002 -0.00006 -0.00007 0.00006 0.00006 0.00001 0.00013 0.00013 0.00009 0.00009 0.00009 0.00005 -0.00029 -0.00029 -0.00023 -0.00038 -0.00037 -0.00032 -0.00025 -0.00024 -0.00019 0.00033 0.00038 0.00037 0.00045 0.00050 0.00049 0.00051 0.00055 0.00055 -0.00022 -0.00020 -0.00017 -0.00020 -0.00018 -0.00015 -0.00025 -0.00022 -0.00019 0.00030 0.00014 0.00011 0.00019 0.00003 0.00001 0.00001 -0.00014 -0.00017 0.00014 0.00013 0.00010 0.00013 0.00012 0.00009 0.00015 0.00014 0.00010 0.00000 -0.00005 0.00008 -0.00005 -0.00011 0.00002 -0.00002 -0.00007 0.00006 -0.00006 -0.00013 -0.00010 0.00005 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00005 0.00005 0.00003 0.00005 0.00006 0.00027 0.00026 0.00025 0.00031 0.00029 0.00028 0.00034 0.00033 0.00032 -0.00034 -0.00031 -0.00033 -0.00030 -0.00027 -0.00028 -0.00035 -0.00032 -0.00034 0.00006 0.00008 0.00007 0.00012 0.00013 0.00012 0.00016 0.00018 0.00017 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00002 2.77895 1.90298 2.78093 1.88083 2.79572 1.87806 2.81444 1.87083 2.81783 2.82213 2.82120 2.78933 2.80758 2.80861 2.91957 2.93364 2.09770 2.91302 2.08260 2.94389 2.08495 2.91809 2.08689 2.10733 2.08909 2.12710 2.08908 2.91377 2.09067 2.11669 2.91206 2.11764 2.08701 2.91427 2.08748 2.12378 2.91379 2.08869 2.12268 2.92209 2.09161 2.09286 2.92082 2.09155 2.09268 2.91976 2.09195 2.09214 2.92004 2.09215 2.09209 2.09022 2.09744 2.09098 2.09802 1.79387 1.84139 1.86255 1.90287 1.94605 1.95693 1.92886 1.97634 1.96828 1.95510 1.87660 1.89587 1.92362 2.00667 1.87715 1.88359 1.92569 1.90381 1.83830 1.97917 1.91893 1.89233 1.95005 1.87954 1.81611 1.95146 1.91794 1.94424 1.82661 1.92694 1.91891 1.94939 1.91957 1.92051 1.99409 1.95540 1.86806 1.90222 1.86741 1.87026 1.95172 1.95250 1.89960 1.89989 1.87885 1.87843 1.93680 1.88685 1.92917 1.92639 1.90987 1.87369 1.93881 1.91936 1.90201 1.90973 1.92264 1.87004 1.94145 1.90105 1.92937 1.91146 1.90349 1.87582 1.93747 1.88551 1.94020 1.92309 1.89973 1.87696 1.93604 1.90694 1.90011 1.93166 1.91214 1.87569 1.93315 1.90787 1.90040 1.93131 1.91392 1.87606 1.93410 1.89680 1.90661 1.91330 1.93338 1.87843 1.93248 1.90868 1.89664 1.93332 1.91172 1.87988 1.92338 1.92726 1.90804 1.92913 1.90844 1.86659 1.91955 1.92943 1.90909 1.92974 1.90826 1.86690 -2.87962 1.22186 -0.83840 1.29808 -0.88693 -2.91502 -0.85589 1.29360 -2.92429 -2.85992 -0.75983 1.36238 2.86912 -1.23996 0.80529 -1.24071 0.93340 2.97865 -3.05381 -0.93896 1.10713 1.04036 -3.12798 -1.08189 3.05632 -1.11009 0.93494 -1.04401 1.07277 3.11780 -1.37317 0.76318 2.83657 2.66695 -1.47989 0.59351 3.02521 0.91673 -1.14054 -1.00814 -3.11662 1.10930 -3.01596 -0.90563 1.14986 1.01316 3.12349 -1.10421 1.27082 -2.87089 -0.74932 -2.89881 -0.75733 1.36423 -0.80054 1.34094 -2.82068 1.34883 -0.75927 -2.92767 -0.75417 -2.86227 1.25251 -2.84889 1.32619 -0.84221 1.01546 -1.06961 3.07589 -1.13807 3.06005 0.92236 3.00873 0.92366 -1.21403 -2.72203 1.35901 -0.65784 -0.57342 -2.77556 1.49078 1.58020 -0.62195 -2.63879 3.01836 0.85223 -1.17912 -1.24007 2.87699 0.84564 0.89709 -1.26904 2.98279 -0.99026 -3.12444 1.11506 -3.08168 1.06732 -0.97636 1.14325 -0.99093 -3.03461 0.99464 3.12709 -1.11128 -1.12779 1.00467 3.04949 3.10390 -1.04682 0.99799 0.97348 -1.12995 3.10832 3.07583 0.97240 -1.07252 -1.15902 3.02074 0.97582 -0.98456 -3.11965 1.11582 -3.07258 1.07552 -0.97220 1.15640 -0.97869 -3.02640 0.93253 3.06877 -1.16541 3.05226 -1.09468 0.95432 -1.16566 0.97059 3.01959 -0.93323 -3.06837 1.16448 -3.05193 1.09612 -0.95423 1.16464 -0.97050 -3.02085 -0.94657 -3.08245 1.14944 1.14703 -0.98885 -3.04014 -3.06573 1.08157 -0.96972 0.95274 3.08844 -1.14377 3.07337 -1.07411 0.97686 -1.13863 0.99708 3.04805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.005178 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425497e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 7 51 8 52 9 53 10 54 11 13 14 12 15 16 8 9 23 10 24 11 25 12 26 27 28 29 30 17 31 32 18 33 34 19 35 36 20 37 38 21 39 40 21 41 42 22 43 44 22 45 46 47 48 49 50 1.4705 1.0071 1.4716 0.9953 1.4794 0.9938 1.4894 0.99 1.4912 1.4934 1.4929 1.4761 1.4857 1.4863 1.545 1.5524 1.1101 1.5415 1.1021 1.5578 1.1033 1.5442 1.1043 1.1151 1.1055 1.1256 1.1055 1.5419 1.1063 1.1201 1.541 1.1206 1.1044 1.5422 1.1046 1.1238 1.5419 1.1053 1.1233 1.5463 1.1068 1.1075 1.5457 1.1068 1.1074 1.5451 1.107 1.1071 1.5453 1.1071 1.1071 1.1061 1.1099 1.1065 1.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 11 11 13 12 12 15 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 27 6 6 6 10 10 29 5 5 5 17 17 31 5 5 5 18 18 33 6 6 6 19 19 35 6 6 6 20 20 37 13 13 13 21 21 39 14 14 14 21 21 41 15 15 15 22 22 43 16 16 16 22 22 45 17 17 17 18 18 47 19 19 19 20 20 49 1 2 3 4 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 51 52 53 54 13 14 14 15 16 16 8 9 23 9 23 23 7 10 24 10 24 24 7 11 25 11 25 25 8 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 21 41 42 41 42 42 22 43 44 43 44 44 22 45 46 45 46 46 18 47 48 47 48 48 20 49 50 49 50 50 102.7848 105.4998 106.7187 109.0296 111.4991 112.1361 110.5032 113.2423 112.782 112.0205 107.5168 108.6221 110.2166 114.9783 107.5583 107.9182 110.3381 109.0709 105.3242 113.4106 109.9444 108.419 111.728 107.6906 104.0531 111.811 109.8906 111.3985 104.6644 110.4072 109.9342 111.6856 109.9971 110.0327 114.2592 112.0325 107.0274 108.9915 106.9932 107.159 111.8268 111.8672 108.8447 108.846 107.6544 107.6273 110.9702 108.11 110.5312 110.3706 109.4309 107.3552 111.0853 109.9682 108.9792 109.4207 110.1574 107.1471 111.2337 108.9203 110.5491 109.515 109.0649 107.4773 111.0089 108.0331 111.1643 110.1863 108.8446 107.5422 110.931 109.2565 108.8701 110.6757 109.5567 107.4679 110.7672 109.3114 108.881 110.6558 109.6619 107.4868 110.8175 108.6772 109.2455 109.6207 110.7733 107.6263 110.722 109.3611 108.6697 110.7713 109.5328 107.7088 110.2008 110.4259 109.3227 110.5312 109.3448 106.9469 109.9803 110.5466 109.3829 110.5688 109.3356 106.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 51 51 51 52 52 52 53 53 53 54 54 54 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 2 2 2 7 7 7 24 24 24 3 3 3 7 7 7 25 25 25 4 4 4 8 8 8 26 26 26 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 9 23 7 10 24 7 11 25 8 12 26 9 27 28 9 27 28 17 31 32 17 31 32 18 33 34 18 33 34 10 29 30 10 29 30 19 35 36 19 35 36 20 37 38 20 37 38 2 10 24 2 10 24 2 10 24 3 11 25 3 11 25 3 11 25 4 12 26 4 12 26 4 12 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 21 39 40 21 39 40 21 39 40 21 41 42 21 41 42 21 41 42 22 43 44 22 43 44 22 43 44 22 45 46 22 45 46 22 45 46 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 20 49 50 20 49 50 20 49 50 19 49 50 19 49 50 19 49 -164.9947 70.002 -48.0363 74.4443 -50.7594 -166.9507 -49.0151 74.1413 -167.5242 -163.8615 -43.5375 78.0445 164.3671 -71.0607 46.1198 -71.1165 53.4557 170.6362 -174.9457 -53.7772 63.4556 59.6268 -179.2047 -61.9719 175.1024 -63.6156 53.5575 -59.831 61.4511 178.6241 -78.6043 43.7863 162.5865 152.8632 -84.7462 34.054 173.3129 52.5132 -65.362 -57.7632 -178.5629 63.562 -172.7843 -51.869 65.9026 58.0508 178.966 -63.2624 72.8095 -164.493 -42.9336 -166.0972 -43.3997 78.1596 -45.8726 76.8249 -161.6157 77.299 -43.4864 -167.7299 -43.1891 -163.9745 71.782 -163.2153 75.9993 -48.2442 58.1628 -61.3055 176.2141 -65.2322 175.2995 52.819 172.3586 52.8903 -69.5901 -155.9483 77.8767 -37.6816 -32.8427 -159.0177 85.424 90.5526 -35.6223 -151.1806 172.9221 48.8212 -67.5653 -71.0616 164.8375 48.451 51.3985 -72.7025 170.9111 -56.746 -179.0251 63.8828 -176.5748 61.1461 -55.946 65.495 -56.7841 -173.8762 56.9883 179.1722 -63.6759 -64.6143 57.5696 174.7215 177.8416 -59.9745 57.1775 55.7796 -64.7339 178.0995 176.2291 55.7156 -61.451 -66.4092 173.0774 55.9108 -56.4103 -178.7428 63.9312 -176.0476 61.62 -55.706 66.255 -56.0774 -173.4034 53.4146 175.8131 -66.7874 174.8641 -62.7374 54.6622 -66.8068 55.5917 172.9913 -53.4504 -175.7868 66.7383 -174.8454 62.8181 -54.6568 66.749 -55.5875 -173.0624 -54.2379 -176.616 65.8541 65.7134 -56.6647 -174.1946 -175.6629 61.9589 -55.5709 54.5879 176.9528 -65.5328 176.0933 -61.5417 55.9727 -65.2377 57.1272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s5;s5;s6;s6;s13;s14;s15;s16;s17s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5901313 0.1148625 0.1116049 -13.97896 -9.94441 -9.94306 -9.93664 -9.93417 -9.91722 -9.91485 -9.91204 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0.00443 -0.04333 -0.28413 0.08680 -0.05528 0.07029 0.03215 0.19955 0.07003 -0.09986 0.05202 0.12852 -0.07204 0.16016 0.10674 0.04375 0.16427 0.00847 -0.02856 0.00752 -0.01306 -0.12855 -0.12817 0.34581 0.14024 0.12653 0.43510 -0.00940 -0.00612 -0.01329 -0.00451 0.00169 0.00401 -0.00724 -0.00762 0.00092 0.03678 0.01481 -0.00660 0.00942 -0.00884 -0.00616 -0.00754 -0.01672 0.00043 -0.00096 0.00308 0.00698 -0.00136 0.00034 0.00001 0.00004 -0.00010 0.00000 -0.00010 0.00014 -0.00003 0.00000 0.00009 0.00001 -0.00001 -0.00003 -0.00014 -0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.09200 0.08890 0.02778 -0.04210 -0.00040 -0.01488 0.00668 0.03554 -0.04998 -0.02489 0.01057 -0.05845 -0.02785 0.04721 -0.06197 -0.00517 -0.02807 0.02219 -0.05363 0.10921 -0.01544 0.02870 0.13951 0.00141 -0.00092 -0.01964 0.06044 0.02307 0.02458 0.06634 -0.01464 -0.02560 -0.02041 0.02591 0.00227 -0.02620 0.00531 0.00684 -0.00357 0.05799 0.03173 0.06069 0.00407 0.01870 0.03392 0.00619 0.00043 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0.00017 -0.00005 0.00017 0.00722 0.00866 0.00507 -0.00534 -0.00093 -0.00679 0.00263 0.01237 -0.02003 -0.00885 0.00037 -0.02141 -0.00812 0.02244 -0.02738 -0.00268 -0.01843 0.00665 -0.03130 0.05781 -0.00852 0.01686 0.08133 -0.00224 0.00608 -0.01849 0.03877 0.01557 0.02084 0.05305 -0.01182 -0.01200 -0.01541 0.00967 0.01100 -0.02420 0.00726 0.00844 -0.00425 0.03966 0.03449 0.03900 -0.01799 0.01677 0.00250 0.00052 0.00053 0.00036 -0.02615 0.04570 0.00761 -0.01585 0.06157 -0.00261 -0.02835 -0.00778 0.00696 -0.00113 -0.02615 0.01419 0.00003 -0.03337 -0.04748 0.00267 -0.04530 0.95319 0.09465 0.09226 -0.25979 -0.40485 0.22581 -0.71300 -0.15493 -0.03028 0.08269 0.30865 -0.00433 0.15470 -0.27047 -0.00639 -0.17881 -0.15056 -0.07646 -0.14905 -0.05205 -0.20924 -0.42222 -0.23649 -0.14222 -0.34418 -0.52822 -0.14149 0.04526 0.24675 0.41043 -0.17511 0.00905 0.05753 0.05586 -0.00427 -0.13962 0.05144 0.13226 0.07504 -0.34437 -0.06449 -0.19319 0.14296 -0.22315 0.08620 -0.02073 -0.03975 0.02238 0.00263 -0.06846 -0.20994 -0.13188 -0.04605 0.00556 0.01563 -0.01455 0.17592 0.05157 0.00878 -0.02292 -0.11186 -0.12672 0.01732 0.06869 -0.02682 0.07824 0.00329 0.22987 0.22195 -0.15895 -0.10112 -0.15122 0.04123 0.03720 -0.15584 -0.32591 0.02859 -0.08600 -0.40399 0.26936 -0.15533 0.10023 -0.11642 -0.21655 0.08213 -0.17178 0.27699 -0.28320 0.28129 -0.06529 0.06878 -0.38425 -0.17863 0.21759 0.00126 0.12973 0.02731 0.09828 0.02652 0.07806 -0.09856 -0.19514 -0.33239 -0.02159 -0.21973 -0.07848 -0.34513 -0.20733 -0.18906 -0.11115 -0.39871 0.25594 0.44515 0.38176 -0.04374 0.53485 -0.75763 -0.08079 -0.87892 0.75003 -1.19137 0.35499 -0.01980 0.22968 -0.08276 -0.38702 0.17617 0.18597 -0.06320 -0.30311 0.16786 0.26463 0.19276 0.29482 -0.12832 0.23068 0.07965 -0.26782 0.19816 -0.22694 0.14287 0.02140 0.07441 -0.06060 0.07542 -0.04268 -0.01587 0.15167 -0.00542 -0.01466 -0.03701 -0.03764 0.02101 0.03849 -0.09700 -0.12226 0.00482 -0.06815 -0.00819 -0.25574 -0.21420 -0.18407 0.19136 -0.31771 -0.14752 0.19654 0.10683 0.02433 -0.36343 -0.18046 0.01168 0.11008 0.35709 0.14884 -0.27131 -0.03310 0.00788 0.00571 -0.00571 0.00905 -0.00086 0.00717 0.02080 -0.01627 -0.00808 -0.06245 0.00938 -0.00493 -0.00223 -0.00714 0.02546 0.00007 -0.02340 -0.00927 0.00519 -0.00031 0.00934 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.4586 0.9731 3.7426 4.5824 -121.0569 -130.5064 -142.1792 5.2996 6.8981 6.1848 10.1906 0.7411 -10.9317 5.2996 6.8981 6.1848 -16.4394 8.5280 13.1015 0.5814 -8.2733 -0.9234 -20.4399 6.7811 -15.5114 -2.0527 -10804.4669 -1366.2918 -1148.7547 57.4823 -1.9480 21.2051 41.9028 41.8731 -9.5003 -2045.8232 -2032.9657 -373.3771 16.5511 6.3725 9.4876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s5;s5;s6;s6;s13;s14;s15;s16;s17s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6442524 0.1097203 0.1043751 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= 266 267 267 268 269 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 16156 LenP2D= 49203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.75D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 267 268 269 269 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1037.38310586087 -1037.48849524363 -0.105389382762 -1037.86373425552 -0.375239011893 -1037.87553179935 -0.011797543830 -1037.88228319720 -0.006751397853 -1037.88241905604 -0.000135858841 -1037.88244109461 -0.000022038561 -1037.88245411771 -0.000013023105 -1037.88245497027 -0.000000852564 -1037.88245502030 -0.000000050021 -1037.88245520263 -0.000000182339 -1037.88245521080 -0.000000008166 -1037.88245521108 -0.000000000275 -1037.88245521107 0.000000000003 -1037.88245521 14 1.034198112318e+03 -6.494866352593e+03 2.387308854321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.67277965e-01 3.82861861e-01 1.47245215e+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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014803495 -0.021765168 -0.020746746 0.015039310 0.000935322 -0.019529762 0.020503269 -0.013673870 0.013517431 -0.027092586 0.019081516 -0.017318044 0.003446366 0.001751587 -0.008096704 -0.004344490 0.000559577 -0.002559142 -0.000340513 0.013743164 0.019599660 -0.004629658 -0.006172736 0.009671275 -0.008424886 0.009852300 0.004646548 0.008846012 -0.015243206 0.004083116 0.003631624 0.007080984 -0.005165905 -0.002220098 -0.008808563 -0.014626897 -0.006427688 0.007887867 -0.009436920 -0.003924726 0.018440212 -0.002534703 0.003332209 -0.018539109 -0.004531443 0.005442372 -0.007157879 -0.011583365 -0.003781143 -0.000296267 -0.001280482 -0.003387659 0.001516302 0.001434462 0.003429730 -0.001709835 0.001769681 0.003643135 0.000107851 -0.001300327 -0.002632924 0.002383670 0.000991148 0.002483009 -0.002481350 0.000647470 -0.004337910 0.008932752 0.009866757 0.004783403 -0.001293443 0.002260064 0.001445313 0.004280890 0.004956302 0.003670548 -0.013600155 0.005824908 0.003077767 -0.007087296 0.011113256 -0.002563274 -0.003065911 -0.008072627 -0.000613302 0.007897972 0.016767694 -0.000112935 -0.000332324 -0.006997507 0.003051874 -0.004999031 -0.004956242 -0.002959943 -0.008486858 0.012057604 -0.001666145 -0.008118887 0.012412342 0.008352612 -0.002751323 -0.002966346 -0.008105130 0.002714742 -0.002851445 0.002047420 0.007453053 0.014143753 -0.003314954 0.004956152 -0.004607073 0.003315546 0.007880392 0.013470314 -0.006445560 -0.004261229 -0.000854726 0.002217971 0.002318904 -0.005645805 0.002704158 0.003570722 0.006234009 0.002668153 0.002187871 -0.005390385 -0.002701778 -0.001593908 -0.005485672 -0.002984850 -0.004035703 0.005851764 0.006681987 0.004335011 -0.000500513 -0.002435118 -0.001650924 -0.005691821 -0.005309846 0.005119111 0.000290285 -0.002179596 -0.003725719 0.006966630 0.005269950 -0.005317220 0.000006031 0.002195889 0.003284975 0.007442492 -0.016471917 -0.000838667 -0.005581487 -0.009624771 0.015769698 -0.001053555 0.002092362 -0.008998412 -0.016800759 0.000857915 0.011962394 0.010141409 0.027092586 0.008319726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.91306798504 -1037.91309065413 -0.000022669092 -1037.91309015844 0.000000495692 -1037.91309088278 -0.000000724342 -1037.91309088829 -0.000000005510 -1037.91309089013 -0.000000001839 -1037.91309089022 -0.000000000088 -1037.91309089021 0.000000000014 -1037.91309089 8 1.032756258944e+03 -6.449028763780e+03 2.365476704698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.767360 -18.754967 -18.735279 -18.730367 -14.005287 -13.982856 -9.946321 -9.942010 -9.934344 -9.932751 -9.924614 -9.923415 -9.922831 -9.914866 -9.909535 -9.909273 -9.896521 -9.896109 -9.895860 -9.885059 -9.884008 -9.883201 -0.936702 -0.926774 -0.905660 -0.893384 -0.848995 -0.835164 -0.727050 -0.717946 -0.692213 -0.684920 -0.671942 -0.665573 -0.634995 -0.592641 -0.569580 -0.566038 -0.553790 -0.545345 -0.532756 -0.511703 -0.497256 -0.483315 -0.457597 -0.454199 -0.443189 -0.437246 -0.429916 -0.421666 -0.417479 -0.406703 -0.401646 -0.398867 -0.394058 -0.390744 -0.379833 -0.370889 -0.364850 -0.362440 -0.360184 -0.356361 -0.346934 -0.340483 -0.334337 -0.332568 -0.325232 -0.316955 -0.308658 -0.307370 -0.296963 -0.294593 -0.288327 -0.285165 -0.277866 -0.275357 -0.271176 -0.269439 -0.266534 -0.264446 -0.253258 -0.232318 -0.218911 -0.201279 -0.197423 -0.180600 -0.159224 0.026810 0.044849 0.059500 0.075542 0.081459 0.088785 0.093820 0.095842 0.097036 0.103320 0.104978 0.107877 0.110498 0.111542 0.115247 0.120431 0.123494 0.129581 0.132680 0.138481 0.142953 0.146122 0.148100 0.154747 0.156749 0.161365 0.168073 0.169746 0.172306 0.176348 0.178738 0.183921 0.187354 0.188303 0.191996 0.196277 0.200055 0.202560 0.205351 0.205823 0.209967 0.210630 0.217115 0.220307 0.223733 0.225106 0.233171 0.238443 0.247407 0.251533 0.254703 0.261487 0.264003 0.267670 0.280921 0.288036 0.293957 0.297753 0.303661 0.305810 0.310073 0.326357 0.330517 0.338562 0.343682 0.345805 0.350199 0.358347 0.363937 0.366971 0.374896 0.379488 0.388791 0.395376 0.399266 0.410423 0.414708 0.427216 0.428664 0.433879 0.437869 0.447751 0.452537 0.461249 0.464551 0.468651 0.475417 0.482896 0.486539 0.491716 0.506469 0.511338 0.523072 0.527665 0.546742 0.549626 0.554506 0.569458 0.581553 0.611669 0.618092 0.648085 0.657853 0.680965 0.692664 0.703042 0.716318 0.747118 0.792007 0.795564 0.799138 0.827605 0.833448 0.836374 0.847443 0.859942 0.868976 0.884303 0.890335 0.894121 0.917024 0.919747 0.931320 0.943424 0.950096 0.951583 0.957215 0.964051 0.974009 0.987628 1.001826 1.003196 1.006953 1.028456 1.030560 1.050336 1.054926 1.075349 1.087379 1.088839 1.101740 1.110369 1.113827 1.117949 1.123231 1.133758 1.137939 1.146275 1.153465 1.159628 1.166788 1.171542 1.174788 1.181655 1.200685 1.208999 1.223280 1.235969 1.250082 1.258084 1.278555 1.332239 1.356138 1.375140 1.414836 1.424461 1.459014 1.467831 1.523708 1.574880 1.594403 1.723706 1.744665 1.805938 1.837986 22.448410 22.487736 22.505319 22.564486 22.582641 22.592584 22.596084 22.605815 22.630967 22.660535 22.663763 22.665775 22.674568 22.678071 22.683728 22.696710 31.544136 31.556236 41.509907 41.529010 41.541841 41.589280 29.118725 29.118306 29.118195 29.117763 22.049419 22.049123 15.958900 15.958219 15.958093 15.957835 15.958238 15.958066 15.956801 15.956681 15.958189 15.958536 15.957818 15.958549 15.957447 15.958590 15.957680 15.957665 2.401387 2.448199 2.561844 2.622373 1.740117 1.713282 1.418588 1.433166 1.685630 1.477228 1.444031 1.658386 1.554927 1.568388 1.574039 1.428301 1.409145 1.508537 1.512095 1.565304 1.214510 1.196558 1.385239 1.294784 1.246651 1.195033 1.278808 1.371342 1.412897 1.185270 1.251677 1.251431 1.149561 1.128259 1.224401 1.224551 1.336809 1.321120 1.229874 1.354039 1.258163 1.406293 1.463846 1.294663 1.612675 1.314795 1.138019 1.387421 1.891719 1.193974 1.408083 1.361361 1.391452 1.227438 1.776668 1.908750 1.503156 1.487040 2.070154 2.167693 2.250978 2.298549 2.144301 1.872667 1.671653 1.571169 1.694049 1.444029 1.411973 1.224335 1.743197 1.079176 1.356076 1.240942 1.385123 1.190963 1.356764 1.314071 1.162800 1.468478 1.426562 1.288536 1.139220 1.199496 1.355127 1.456483 1.652896 1.282436 1.377371 1.425839 1.443397 1.497859 1.603005 1.500330 1.449698 1.377038 1.441065 1.551440 1.445322 1.381362 1.361066 1.441002 1.278073 1.297965 1.493364 1.435242 1.351080 1.547891 1.344340 1.250017 1.522701 1.671445 1.519815 1.503037 1.863310 1.655810 1.588600 1.622298 1.596681 1.616105 1.502046 1.285403 1.687471 1.548853 1.552086 1.672482 1.602470 1.940305 1.602415 1.749132 1.882562 1.880532 1.817959 1.781000 1.721210 1.834858 2.041734 1.776676 1.989238 1.790170 2.099903 2.173461 2.434976 1.834658 2.245017 2.431527 1.902748 1.909356 2.348859 2.064426 2.174463 2.382575 2.150439 2.302837 2.440524 2.291499 2.103202 2.109829 2.039035 2.101197 2.011503 2.232322 1.926626 2.069186 2.104230 2.104228 2.304719 2.386292 2.108843 2.135874 2.108290 2.352153 2.304135 2.367038 2.538720 2.632272 2.572387 2.760130 2.872831 2.864079 2.744252 2.796351 2.676488 2.808871 2.870929 2.971147 2.972757 2.975021 2.886057 2.857751 2.883954 3.004872 2.951917 2.874928 2.882223 3.000335 3.049701 2.842476 2.857421 2.855237 2.811203 2.790085 2.831910 2.716195 2.809168 2.650057 2.682430 2.636757 2.724517 2.699906 2.693020 2.806894 2.669150 2.709575 2.746242 2.845977 2.819309 2.759210 2.814212 2.915212 2.764495 2.841323 2.766033 2.786866 2.800906 2.843305 2.939881 2.909027 2.954179 2.888386 2.942616 2.918949 2.929273 3.507977 4.087406 3.998572 4.793198 4.488461 5.050414 5.104080 57.414465 57.410825 57.415471 57.415204 57.412326 57.407525 57.402928 57.398202 57.406048 57.385288 57.388845 57.384786 57.375878 57.386636 57.376380 57.376537 80.071956 80.072951 105.849715 105.849775 105.844696 105.843653 1.032756258944D+03 PT8343.200S Sun May 7 03:33:44 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85949 0.94226 0.90709 1.07480 1.26960 1.12343 0.28481 0.45835 0.36842 1.13229 0.85947 0.94427 0.90981 1.24714 1.07969 1.13859 0.44527 0.26691 0.38484 1.13227 0.85951 0.94054 0.90618 1.23458 1.08868 1.14746 0.45948 0.31974 0.34088 1.13225 0.85954 0.93610 0.91189 1.23061 1.09383 1.14928 0.46932 0.31309 0.36625 1.15937 0.83085 0.83016 0.75803 0.91349 1.00222 1.11146 0.04908 0.14681 0.25247 1.15938 0.83082 0.83211 0.76855 0.91231 0.97751 1.13335 0.04909 0.11755 0.26509 1.17436 0.81398 0.73990 0.56697 0.93078 0.88651 0.76090 0.16521 0.13932 0.03515 1.17436 0.81395 0.74002 0.54506 0.91348 0.89277 0.77044 0.09327 0.11262 0.01221 1.17437 0.81396 0.74128 0.55403 0.83015 0.79842 0.94766 0.02088 0.07139 0.21089 1.17438 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0.89496 0.11777 0.15713 0.14645 0.51957 0.23074 0.51460 0.20893 0.52879 0.22340 0.53064 0.24399 0.51759 0.24716 0.52073 0.27091 0.52089 0.31270 0.51447 0.22910 0.52136 0.26399 0.52006 0.30010 0.51994 0.28983 0.52305 0.24996 0.52270 0.23228 0.52077 0.30276 0.52036 0.25828 0.52069 0.31001 0.51864 0.28358 0.51655 0.27364 0.51878 0.28628 0.51621 0.26821 0.51600 0.26721 0.51878 0.28617 0.51901 0.28786 0.51607 0.26826 0.52031 0.26031 0.51868 0.28592 0.52051 0.26250 0.51901 0.28983 0.49649 0.14886 0.49603 0.16883 0.49222 0.16646 0.49614 0.15897 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420528 -0.408281 -0.429319 -0.462161 -0.053961 -0.045752 -0.213080 -0.068185 -0.163008 -0.192785 -0.480628 -0.411951 -0.366427 -0.379782 -0.396597 -0.361753 -0.405162 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12.7525524,-2.8387478,-9.9138046,2.6303157,1.4142745,6.5482575 C01 [X(C16H32N2O4)] -0.6028607 0.0850033 1.3768841 @ -0.000044490 -0.000001505 -0.000034625 -0.000007959 0.000028609 -0.000005280 0.000004071 0.000000689 -0.000005839 -0.000002369 -0.000000521 -0.000002563 0.000001800 -0.000010074 -0.000009808 -0.000019605 -0.000017392 -0.000010001 -0.000023077 0.000011534 0.000055569 0.000015061 -0.000010278 0.000033614 0.000037305 0.000009942 -0.000021106 0.000015044 0.000001500 0.000003051 -0.000029606 0.000003056 -0.000004748 -0.000007641 -0.000006065 0.000040508 0.000014915 0.000000908 -0.000005981 0.000005032 0.000003757 0.000006905 0.000000631 -0.000003834 -0.000007680 -0.000003994 0.000011692 0.000001195 -0.000028441 0.000017663 0.000000431 0.000006615 0.000006415 0.000018077 0.000011570 -0.000012012 -0.000028633 0.000000231 -0.000008407 0.000010537 0.000024005 -0.000009698 0.000007833 -0.000014998 0.000020163 -0.000023844 0.000011707 0.000014374 -0.000000963 -0.000001716 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0.000045636 0.000008819 0.000003374 -0.000015872 0.000010520 0.000009392 -0.000008463 -0.000004164 -0.000009282 0.000004128 -0.000014348 0.000004597 284.1821999999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s5;s5;s6;s6;s13;s14;s15;s16;s17s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000040560 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C16H32N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s5;s5;s6;s6;s13;s14;s15;s16;s17s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21629.inp" -scrdir="/scratch/" chk=000040560-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 000040560 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000454 0.000102 0.082696 0.023530 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.733230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2012.8827197341 284 656 284 87 87 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 54 54 54 1.00e+00 60 F C16H32N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s5;s5;s6;s6;s13;s14;s15;s16;s17s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6442524 0.1097202 0.1043751 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= 19306 NPrTT= 95824 LenC2= 16156 LenP2D= 49203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.75D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 268 269 269 270 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1037.45643407104 -1037.54416322032 -0.087729149279 -1037.88949245434 -0.345329234025 -1037.90333093796 -0.013838483619 -1037.91229044785 -0.008959509885 -1037.91255178201 -0.000261334166 -1037.91257970938 -0.000027927364 -1037.91303208919 -0.000452379807 -1037.91303342527 -0.000001336083 -1037.91303343095 -0.000000005678 -1037.91303379690 -0.000000365954 -1037.91303381119 -0.000000014291 -1037.91303381156 -0.000000000367 -1037.91303381164 -0.000000000080 -1037.91303381159 0.000000000052 -1037.91303381 15 1.032756597966e+03 -6.449029046294e+03 2.365476694782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769619. IVT= 264514 IEndB= 264514 NGot= 939524096 MDV= 120328898 LenX= 120328898 LenY= 120247801 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520773. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.75D+02 1.65D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.71D+01 3.59D-01. 162 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.64D-02 1.09D-02. 162 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 7.02D-06 1.43D-04. 74 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.24D-10 1.31D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.20D-14 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 725 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.301 7.063 184.540 -1.417 -3.340 171.482 312.624 8.409 303.952 -2.780 -6.841 305.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6038.900S Sun May 7 03:59:21 2017 -18.76736 -18.75496 -18.73528 -18.73038 -14.00530 -13.98285 -9.94632 -9.94201 -9.93434 -9.93275 -9.92462 -9.92342 -9.92284 -9.91487 -9.90952 -9.90926 -9.89652 -9.89611 -9.89586 -9.88505 -9.88400 -9.88319 -0.93670 -0.92677 -0.90566 -0.89339 -0.84900 -0.83516 -0.72705 -0.71794 -0.69221 -0.68492 -0.67195 -0.66557 -0.63499 -0.59264 -0.56958 -0.56604 -0.55379 -0.54534 -0.53276 -0.51170 -0.49725 -0.48331 -0.45760 -0.45421 -0.44318 -0.43722 -0.42992 -0.42166 -0.41748 -0.40670 -0.40165 -0.39886 -0.39406 -0.39074 -0.37983 -0.37089 -0.36485 -0.36244 -0.36019 -0.35637 -0.34694 -0.34048 -0.33434 -0.33258 -0.32523 -0.31695 -0.30866 -0.30737 -0.29696 -0.29460 -0.28833 -0.28516 -0.27786 -0.27536 -0.27118 -0.26944 -0.26653 -0.26445 -0.25326 -0.23232 -0.21891 -0.20128 -0.19743 -0.18060 -0.15923 0.02682 0.04484 0.05949 0.07555 0.08146 0.08878 0.09382 0.09586 0.09703 0.10332 0.10499 0.10787 0.11050 0.11154 0.11525 0.12043 0.12350 0.12959 0.13267 0.13848 0.14295 0.14612 0.14810 0.15475 0.15676 0.16137 0.16808 0.16975 0.17230 0.17635 0.17874 0.18392 0.18735 0.18830 0.19199 0.19627 0.20005 0.20256 0.20535 0.20583 0.20997 0.21063 0.21712 0.22031 0.22373 0.22511 0.23317 0.23844 0.24741 0.25153 0.25470 0.26150 0.26400 0.26767 0.28092 0.28803 0.29396 0.29776 0.30367 0.30581 0.31007 0.32636 0.33052 0.33856 0.34369 0.34580 0.35024 0.35835 0.36394 0.36699 0.37490 0.37951 0.38879 0.39540 0.39927 0.41043 0.41470 0.42721 0.42867 0.43389 0.43787 0.44776 0.45253 0.46126 0.46456 0.46867 0.47542 0.48290 0.48655 0.49171 0.50648 0.51135 0.52308 0.52766 0.54674 0.54961 0.55451 0.56947 0.58158 0.61167 0.61810 0.64810 0.65785 0.68096 0.69267 0.70303 0.71632 0.74713 0.79202 0.79555 0.79914 0.82760 0.83345 0.83640 0.84747 0.86008 0.86896 0.88430 0.89032 0.89412 0.91703 0.91976 0.93132 0.94342 0.95009 0.95159 0.95721 0.96404 0.97400 0.98762 1.00182 1.00318 1.00696 1.02844 1.03056 1.05034 1.05492 1.07534 1.08738 1.08884 1.10174 1.11037 1.11383 1.11795 1.12324 1.13376 1.13795 1.14628 1.15346 1.15963 1.16680 1.17156 1.17479 1.18167 1.20069 1.20900 1.22328 1.23597 1.25009 1.25809 1.27858 1.33224 1.35614 1.37513 1.41484 1.42446 1.45902 1.46782 1.52371 1.57487 1.59440 1.72370 1.74467 1.80593 1.83799 22.44841 22.48774 22.50532 22.56448 22.58264 22.59259 22.59609 22.60582 22.63097 22.66053 22.66377 22.66577 22.67457 22.67808 22.68373 22.69671 31.54412 31.55624 41.50991 41.52901 41.54184 41.58927 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.446298 -0.430733 -0.451665 -0.495031 -0.138892 -0.082748 -0.140039 -0.134422 -0.135961 -0.136063 -0.441529 -0.404038 -0.356382 -0.357776 -0.353935 -0.364529 -0.397422 -0.400567 -0.398307 -0.392766 -0.400019 -0.397046 0.211624 0.266350 0.255986 0.264343 0.215763 0.232080 0.164278 0.237768 0.217889 0.181803 0.184458 0.225093 0.222550 0.165207 0.226023 0.165552 0.197961 0.209273 0.197845 0.212459 0.207001 0.191691 0.191206 0.207198 0.218917 0.191277 0.213439 0.187084 0.372682 0.337925 0.343577 0.339866 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 O O O O N N C C C C C C C C C C C C C C C C -0.073617 -0.092808 -0.108088 -0.155165 -0.138892 -0.082748 0.071586 0.131928 0.120025 0.128280 0.006314 -0.001993 0.043310 0.051775 0.033822 0.027046 0.009813 0.009737 0.000386 0.005638 0.010175 0.003478 0.00000 5.71832871e-01 2.50618143e-03 -1.39250269e+00 2.38301327e+02 7.06334998e+00 1.84539838e+02 -1.41747376e+00 -3.34001952e+00 1.71481518e+02 -9.5980 -3.5648 -0.0004 -0.0002 0.0008 7.5649 20.4855 25.1004 29.6331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6657 23.2143 26.8709 42.6064 53.5651 60.6311 77.8252 104.1072 112.7554 123.4335 144.0829 164.7998 212.6342 229.3370 245.1991 256.7342 263.2132 271.0697 282.3454 295.0797 304.1534 312.7917 324.3317 330.4184 344.6601 378.9349 404.5163 411.6990 444.4151 447.6778 449.0941 454.7512 466.9686 470.7244 494.1416 566.7165 571.9194 586.6673 650.2213 683.7052 742.1885 760.8237 776.9335 802.3349 804.4160 811.4853 836.8112 852.8104 855.6183 856.5418 857.3594 904.1395 905.3543 930.6329 943.8327 956.8968 957.7732 970.9196 981.3502 991.3868 996.7439 1021.7451 1042.2958 1045.5959 1050.3498 1055.0632 1071.2806 1073.1391 1093.5062 1105.7999 1114.2746 1118.8498 1121.1820 1124.0325 1149.8726 1150.6200 1151.3946 1152.8732 1163.8126 1180.7482 1199.1284 1215.4283 1230.8840 1244.0973 1255.3148 1264.6524 1266.1045 1267.7926 1272.8436 1279.1452 1292.2463 1293.7155 1304.6813 1311.3936 1320.1062 1327.7642 1330.9444 1334.1324 1340.7450 1341.2909 1343.7085 1345.4890 1351.8056 1352.9147 1364.3766 1368.7247 1374.7202 1382.9014 1386.7359 1390.4910 1393.6944 1403.3453 1449.5924 1453.8800 1454.0677 1457.7760 1459.7312 1462.7043 1465.1070 1469.4714 1470.1199 1475.5635 1479.8366 1488.6328 2794.5811 2814.6179 2830.5217 2852.8094 2862.6139 2910.2013 2966.3586 2969.6083 2981.3782 2986.0227 2986.6911 2986.8731 2987.2723 3024.1601 3029.1883 3031.9793 3033.9859 3034.4012 3037.0233 3040.6463 3043.0303 3046.5658 3046.6978 3047.7760 3055.7781 3055.9447 3057.3170 3077.3547 3289.9863 3496.7192 3520.3917 3565.7260 4.4238 3.1027 4.2709 4.5142 3.7826 3.9997 4.6335 3.4756 5.2269 3.6781 3.4781 3.7841 4.3197 1.8774 2.1375 3.2371 2.4693 3.2820 2.5006 2.5699 3.2635 1.9098 2.8577 3.1079 2.0224 1.7859 2.0067 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