Gaussian 09 GINC-KIMIK2063 CBGUSER 000203346 EM64L-G09RevD.01 6-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 318.2628999999998 0 1 AuxInfo=1/0/N:26,18,19,16,17,24,25,14,15,12,13,22,23,21,20,6,11,3,9,10,7,8,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:55ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s4;s5s7;s5s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s22;s23;s24s25;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14025.inp" -scrdir="/scratch/" chk=000203346.chk nprocshared=4 mem=3GB #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 000203346 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 11 20 21 22 23 4 6 11 27 7 8 28 6 9 10 29 30 31 9 12 10 13 14 15 32 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41 21 42 43 44 45 24 46 47 25 48 49 26 50 51 26 52 53 54 55 1.449 1.4498 1.4974 1.501 1.5007 1.5672 1.5521 1.534 1.1185 1.5182 1.5176 1.1085 1.5587 1.5193 1.5189 1.1066 1.1037 1.1036 1.4219 1.3871 1.4215 1.3876 1.3871 1.3872 1.1036 1.1036 1.4067 1.0872 1.4065 1.0872 1.4068 1.0868 1.4066 1.0868 1.3936 1.0883 1.3938 1.0883 1.0882 1.0882 1.5373 1.1027 1.1021 1.1107 1.1118 1.5377 1.1114 1.1113 1.5381 1.1119 1.111 1.5337 1.1046 1.1086 1.5336 1.1088 1.1047 1.1055 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 11 21 21 22 4 4 4 6 6 11 3 3 3 7 7 8 6 6 6 9 9 10 3 3 3 5 5 30 4 4 9 4 4 10 5 5 7 5 5 8 1 1 1 3 3 32 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 21 21 42 2 2 2 20 20 44 2 2 2 24 24 46 2 2 2 25 25 48 22 22 22 26 26 50 23 23 23 26 26 52 24 24 24 25 25 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 26 26 26 20 22 23 23 6 11 27 11 27 27 7 8 28 8 28 28 9 10 29 10 29 29 5 30 31 30 31 31 9 12 12 10 13 13 7 14 14 8 15 15 3 32 33 32 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 21 42 43 42 43 43 20 44 45 44 45 45 24 46 47 46 47 47 25 48 49 48 49 49 26 50 51 50 51 51 26 52 53 52 53 53 25 54 55 54 55 55 113.4443 110.7811 110.8867 111.0731 109.705 110.9576 107.3949 111.5351 109.4328 107.6969 105.7808 107.6456 110.1555 106.3562 113.4283 113.044 106.9322 106.4121 111.0729 106.4042 112.7545 112.8434 110.317 109.926 111.4811 109.5242 109.0802 106.4231 113.2477 126.307 120.4431 113.4167 126.1937 120.3886 113.3299 126.2219 120.448 113.1939 126.3164 120.4882 103.5948 109.5667 108.6284 112.817 112.1766 109.8031 118.915 120.9423 120.1427 118.944 120.8838 120.1718 118.9089 121.0427 120.0482 118.9085 121.027 120.0641 120.6412 119.3516 120.0072 120.6418 119.3693 119.9887 120.6436 119.3526 120.0037 120.6288 119.3667 120.0043 102.875 109.9836 109.0947 111.9741 112.837 109.8361 107.2526 114.2891 111.0357 109.8375 108.6666 105.6682 109.8056 112.6994 107.7965 109.8778 109.581 106.9879 109.7653 107.7135 112.7452 109.3908 109.9052 107.2233 111.0225 109.702 109.3141 110.5919 109.5745 106.5255 111.1579 109.2483 109.6519 109.5609 110.588 106.5159 109.8667 110.185 110.1872 110.1721 110.1927 106.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 20 20 20 11 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 6 6 6 11 11 11 27 27 27 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 3 3 8 8 28 28 3 3 7 7 28 28 9 9 9 10 10 10 29 29 29 6 6 10 10 29 29 6 6 9 9 29 29 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 7 7 5 5 8 8 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 12 12 38 38 13 13 39 39 1 1 1 42 42 42 43 43 43 2 2 2 46 46 46 47 47 47 2 2 2 48 48 48 49 49 49 22 22 22 50 50 50 51 51 51 23 23 23 52 52 52 53 53 53 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 11 11 11 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 32 33 21 42 43 20 44 45 20 44 45 24 46 47 24 46 47 25 48 49 25 48 49 7 8 28 7 8 28 7 8 28 5 30 31 5 30 31 5 30 31 1 32 33 1 32 33 1 32 33 9 12 9 12 9 12 10 13 10 13 10 13 3 30 31 3 30 31 3 30 31 7 14 7 14 7 14 8 15 8 15 8 15 5 14 5 14 16 34 16 34 5 15 5 15 17 35 17 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 41 2 44 45 2 44 45 2 44 45 26 50 51 26 50 51 26 50 51 26 52 53 26 52 53 26 52 53 25 54 55 25 54 55 25 54 55 24 54 55 24 54 55 24 54 55 -176.7125 -56.0905 63.8594 -174.9137 -55.4713 65.058 89.6887 -32.3168 -151.7235 -146.5013 91.4931 -27.9136 -176.3717 60.7826 -57.0499 59.9254 -62.9203 179.2471 176.5917 57.5711 -60.5248 -59.7657 -178.7863 63.1179 59.0484 -54.3413 -178.0049 -177.2614 69.3489 -54.3147 -59.8027 -173.1925 63.1439 -2.8756 -123.7587 118.4769 -126.2268 112.8902 -4.8743 114.7111 -6.1719 -123.9363 74.1984 -44.1967 -168.8355 -163.1653 78.4396 -46.1991 -43.0758 -161.4709 73.8903 -59.2278 120.236 55.0543 -125.4819 179.9284 -0.6078 58.1732 -121.4544 -54.8297 125.5427 -179.9396 0.4328 -54.7847 66.3381 -177.5538 58.6322 179.755 -64.1369 -178.1924 -57.0696 59.0385 58.7424 -121.1019 -54.6799 125.4758 -178.8962 1.2595 -58.8547 120.6864 54.9241 -125.5348 179.0854 -1.3735 -0.3168 179.5375 -179.8156 0.0387 -179.5347 0.5266 -0.1061 179.9551 -0.1701 -179.741 179.4815 -0.0894 179.7606 -0.4535 0.1568 179.9427 179.8745 -0.2933 0.0404 179.8725 -179.5418 0.6895 -0.0313 -179.8 0.0962 -179.8472 -179.9646 0.092 -0.1065 179.7427 -179.894 -0.0448 -0.0506 179.8617 -179.8845 0.0279 0.082 -179.7794 179.853 -0.0085 -0.0178 -179.9296 179.9252 0.0134 -0.0134 179.8472 -179.8616 -0.0011 -179.1076 -54.3623 60.7834 62.8415 -172.4131 -57.2675 -61.6969 63.0484 178.1941 -57.54 179.9235 63.4587 66.9563 -55.5802 -172.045 -175.7623 61.7011 -54.7636 57.3373 -63.6877 179.9253 175.3212 54.2963 -62.0908 -67.208 171.7671 55.38 55.2015 176.7684 -66.3926 177.2211 -61.212 55.627 -65.6437 55.9232 172.7622 -55.1456 -176.7202 66.4453 65.6956 -55.879 -172.7136 -177.1915 61.2339 -55.6007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 18435 LenP2D= 56261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.11D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00378 0.00403 0.00445 0.00491 0.00534 0.00754 0.00954 0.01038 0.01188 0.01210 0.01323 0.01424 0.01453 0.01593 0.01875 0.02051 0.02053 0.02080 0.02088 0.02090 0.02094 0.02095 0.02127 0.02129 0.02132 0.02158 0.02164 0.02172 0.02175 0.02808 0.03504 0.03916 0.04116 0.04259 0.04306 0.04420 0.04692 0.04794 0.04871 0.04922 0.04950 0.05100 0.05226 0.05342 0.05410 0.05484 0.05487 0.05758 0.05827 0.05833 0.06053 0.06131 0.06608 0.07784 0.07898 0.07926 0.07972 0.08212 0.08321 0.08512 0.08763 0.08932 0.09005 0.09127 0.09169 0.10007 0.10953 0.11012 0.11124 0.11886 0.12265 0.12340 0.13316 0.13572 0.14333 0.15030 0.15800 0.15937 0.15994 0.16000 0.16000 0.16000 0.16000 0.16004 0.16033 0.16299 0.18359 0.20087 0.21046 0.21693 0.21992 0.22003 0.22389 0.22613 0.22632 0.22935 0.23873 0.24511 0.24600 0.25032 0.26159 0.27054 0.27451 0.27836 0.28178 0.28321 0.28677 0.28688 0.28828 0.28985 0.30132 0.30388 0.30658 0.31799 0.31916 0.32079 0.32384 0.32425 0.32458 0.32483 0.32625 0.32742 0.32754 0.32909 0.32969 0.33000 0.33082 0.33138 0.33174 0.33244 0.33263 0.33289 0.33355 0.33411 0.33662 0.33904 0.35011 0.35016 0.35020 0.35023 0.35095 0.35141 0.35170 0.35183 0.35734 0.37577 0.38606 0.40543 0.41571 0.41595 0.43383 0.43827 0.45316 0.45644 0.46685 0.46690 0.47465 0.47570 RFO step: Lambda=-4.75165454D-08. 1 2 0.00066867 0.00000036 0.00000014 0.00000003 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 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 A111 A112 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 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 2.77304 2.77324 2.80272 2.80820 2.80724 2.99307 2.96171 2.89899 2.08953 2.88329 2.88168 2.08107 2.98330 2.88570 2.88546 2.08586 2.08685 2.09209 2.68806 2.66023 2.68886 2.66110 2.65976 2.66044 2.10377 2.10438 2.67923 2.07189 2.67911 2.07196 2.67945 2.07247 2.67949 2.07234 2.67271 2.07111 2.67321 2.07120 2.07116 2.07115 2.90244 2.09934 2.10181 2.11166 2.08847 2.91379 2.12347 2.08885 2.91584 2.09001 2.12281 2.92089 2.09230 2.09212 2.92173 2.09244 2.09234 2.09096 2.09769 1.96600 1.96393 1.97270 1.94053 1.90352 1.95093 1.86574 1.94346 1.91859 1.87983 1.84302 1.87059 1.91567 1.88191 1.97565 1.96986 1.86261 1.84948 1.93461 1.88197 1.96444 1.96413 1.91821 1.92935 1.93318 1.90880 1.89431 1.87917 1.97736 2.20785 2.09784 1.97807 2.20748 2.09755 1.97276 2.20946 2.10094 1.97199 2.21061 2.10032 1.88247 1.92266 1.91700 1.92853 1.92451 1.88892 2.08584 2.09780 2.09954 2.08654 2.09532 2.10131 2.08475 2.10000 2.09843 2.08537 2.09974 2.09807 2.09887 2.09295 2.09136 2.09839 2.09335 2.09144 2.09812 2.09314 2.09192 2.09816 2.09305 2.09197 1.86685 1.93385 1.91611 1.91850 1.94311 1.88597 1.94323 1.96443 1.90251 1.89823 1.88817 1.86418 1.94075 1.93066 1.90037 1.90220 1.91957 1.86897 1.93622 1.89002 1.94249 1.92010 1.90088 1.87310 1.92925 1.90946 1.89926 1.93113 1.91363 1.88017 1.93418 1.89592 1.90931 1.91082 1.93215 1.88031 1.92162 1.93039 1.90719 1.92878 1.90817 1.86671 -3.06275 -0.95658 1.12247 -3.09381 -1.00293 1.07887 1.43943 -0.69720 -2.76210 -2.62775 1.51880 -0.54610 -3.01427 1.15270 -0.89658 1.03585 -1.08036 -3.12964 3.02337 0.91460 -1.14028 -1.03150 -3.14027 1.08804 1.04122 -0.96186 -3.10688 -3.08531 1.19480 -0.95022 -1.03236 -3.03544 1.10272 -0.05211 -2.16079 2.04098 -2.21319 1.96131 -0.12011 1.98817 -0.12052 -2.20193 1.05608 -1.04641 -3.13388 -3.09316 1.08754 -0.99993 -0.98839 -3.09089 1.10484 -1.04919 2.07456 0.94607 -2.21336 3.13786 -0.02158 1.04238 -2.08451 -0.93450 2.22179 -3.12972 0.02657 -0.96560 1.15542 -3.08216 1.03696 -3.12521 -1.07960 -3.11031 -0.98929 1.05632 1.03966 -2.09402 -0.94084 2.20866 -3.11757 0.03194 -1.03690 2.07983 0.95236 -2.21409 3.12927 -0.03718 -0.00754 3.12669 -3.13254 0.00169 -3.12696 0.01671 -0.00432 3.13934 -0.01245 -3.13094 3.11547 -0.00302 3.13422 -0.01007 0.00824 -3.13606 3.13506 -0.01034 0.00191 3.13969 -3.11952 0.02703 -0.00444 -3.14107 0.00338 -3.13525 -3.14028 0.00427 -0.00603 3.13242 3.13827 -0.00646 -0.00285 3.13539 -3.14063 -0.00240 0.00664 -3.13220 -3.13990 0.00444 0.00021 -3.13803 3.13885 0.00061 -0.00142 3.13742 -3.13988 -0.00103 -3.05115 -0.87681 1.14186 1.13132 -2.97752 -0.95885 -0.95788 1.21647 -3.04805 -0.98955 -3.12031 1.11287 1.14324 -0.98752 -3.03753 -3.09598 1.05644 -0.99356 0.98679 -1.11306 3.12195 3.07770 0.97784 -1.07033 -1.15700 3.02633 0.97816 0.93914 3.07586 -1.15684 3.05712 -1.08935 0.96114 -1.15467 0.98205 3.03253 -0.94032 -3.07799 1.15507 1.15064 -0.98702 -3.03715 -3.06212 1.08340 -0.96672 -0.00005 -0.00001 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0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00016 0.00049 0.00018 -0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00006 -0.00007 -0.00006 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00015 -0.00002 0.00009 -0.00015 -0.00007 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00003 0.00006 -0.00019 0.00004 -0.00022 0.00005 0.00025 -0.00020 0.00019 -0.00005 -0.00004 -0.00001 -0.00010 0.00003 0.00007 0.00006 -0.00002 0.00012 0.00003 -0.00008 -0.00007 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00006 0.00004 -0.00003 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00017 0.00037 0.00036 -0.00018 -0.00008 -0.00001 -0.00029 0.00010 -0.00003 0.00050 0.00089 0.00076 0.00081 0.00081 0.00080 -0.00013 -0.00013 -0.00014 -0.00058 -0.00055 -0.00067 0.00018 0.00022 0.00010 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00004 -0.00003 0.00007 0.00009 0.00009 0.00002 0.00004 0.00004 0.00004 0.00006 0.00005 0.00010 -0.00013 -0.00002 0.00013 -0.00011 0.00001 0.00016 -0.00008 0.00004 -0.00001 -0.00008 0.00003 -0.00004 0.00001 -0.00006 -0.00006 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 -0.00008 -0.00003 -0.00002 -0.00006 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00006 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00012 -0.00003 0.00008 0.00000 0.00012 -0.00002 -0.00003 0.00005 0.00003 0.00006 0.00004 -0.00001 -0.00003 0.00005 -0.00005 0.00004 -0.00007 0.00002 -0.00003 0.00003 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00007 -0.00011 0.00005 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00007 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00005 0.00009 -0.00013 -0.00020 0.00002 -0.00021 -0.00028 0.00005 -0.00017 -0.00024 0.00005 0.00001 0.00009 0.00003 -0.00002 0.00007 0.00016 0.00012 0.00020 -0.00016 -0.00010 -0.00012 -0.00007 -0.00001 -0.00003 -0.00013 -0.00007 -0.00010 0.00008 0.00004 0.00003 0.00011 0.00006 0.00006 0.00007 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00008 -0.00008 -0.00004 -0.00007 -0.00008 -0.00004 2.77284 2.77323 2.80252 2.80815 2.80719 2.99306 2.96163 2.89909 2.08956 2.88328 2.88167 2.08108 2.98329 2.88569 2.88540 2.08586 2.08687 2.09208 2.68806 2.66020 2.68887 2.66109 2.65974 2.66043 2.10379 2.10436 2.67921 2.07189 2.67910 2.07196 2.67943 2.07247 2.67947 2.07234 2.67270 2.07111 2.67320 2.07120 2.07116 2.07115 2.90244 2.09930 2.10186 2.11163 2.08847 2.91376 2.12342 2.08887 2.91584 2.09001 2.12278 2.92085 2.09233 2.09212 2.92171 2.09244 2.09235 2.09095 2.09770 1.96602 1.96409 1.97319 1.94071 1.90351 1.95097 1.86569 1.94347 1.91863 1.87979 1.84302 1.87063 1.91565 1.88190 1.97567 1.96984 1.86254 1.84954 1.93458 1.88199 1.96446 1.96414 1.91823 1.92941 1.93310 1.90874 1.89436 1.87918 1.97732 2.20788 2.09785 1.97806 2.20745 2.09759 1.97277 2.20944 2.10095 1.97199 2.21064 2.10030 1.88247 1.92280 1.91697 1.92862 1.92436 1.88885 2.08583 2.09780 2.09955 2.08651 2.09533 2.10135 2.08473 2.10002 2.09843 2.08535 2.09977 2.09805 2.09888 2.09294 2.09136 2.09840 2.09335 2.09143 2.09812 2.09313 2.09193 2.09819 2.09302 2.09197 1.86689 1.93386 1.91614 1.91856 1.94292 1.88600 1.94301 1.96448 1.90275 1.89802 1.88837 1.86413 1.94071 1.93064 1.90027 1.90223 1.91964 1.86903 1.93620 1.89014 1.94253 1.92002 1.90080 1.87313 1.92927 1.90946 1.89925 1.93116 1.91367 1.88011 1.93422 1.89589 1.90932 1.91077 1.93215 1.88033 1.92161 1.93043 1.90720 1.92873 1.90820 1.86669 -3.06258 -0.95621 1.12283 -3.09399 -1.00301 1.07886 1.43914 -0.69711 -2.76213 -2.62725 1.51969 -0.54534 -3.01346 1.15350 -0.89577 1.03572 -1.08050 -3.12977 3.02279 0.91405 -1.14094 -1.03132 -3.14006 1.08813 1.04121 -0.96188 -3.10689 -3.08528 1.19481 -0.95020 -1.03239 -3.03548 1.10270 -0.05204 -2.16070 2.04107 -2.21317 1.96135 -0.12007 1.98820 -0.12046 -2.20188 1.05618 -1.04655 -3.13389 -3.09303 1.08743 -0.99992 -0.98824 -3.09096 1.10488 -1.04921 2.07448 0.94610 -2.21340 3.13787 -0.02163 1.04233 -2.08455 -0.93457 2.22174 -3.12978 0.02652 -0.96568 1.15539 -3.08218 1.03689 -3.12522 -1.07961 -3.11034 -0.98926 1.05635 1.03970 -2.09396 -0.94084 2.20869 -3.11760 0.03192 -1.03689 2.07996 0.95232 -2.21401 3.12927 -0.03706 -0.00755 3.12666 -3.13249 0.00172 -3.12689 0.01675 -0.00433 3.13931 -0.01240 -3.13100 3.11551 -0.00309 3.13423 -0.01011 0.00827 -3.13607 3.13502 -0.01039 0.00189 3.13967 -3.11959 0.02693 -0.00439 -3.14106 0.00336 -3.13525 -3.14029 0.00429 -0.00601 3.13240 3.13834 -0.00643 -0.00287 3.13540 -3.14064 -0.00238 0.00664 -3.13225 -3.13987 0.00442 0.00025 -3.13802 3.13886 0.00059 -0.00146 3.13744 -3.13988 -0.00098 -3.05106 -0.87694 1.14166 1.13134 -2.97772 -0.95912 -0.95782 1.21630 -3.04829 -0.98950 -3.12030 1.11296 1.14326 -0.98754 -3.03746 -3.09582 1.05656 -0.99336 0.98664 -1.11316 3.12183 3.07763 0.97783 -1.07036 -1.15713 3.02626 0.97807 0.93922 3.07590 -1.15681 3.05723 -1.08928 0.96119 -1.15460 0.98207 3.03255 -0.94035 -3.07802 1.15508 1.15057 -0.98710 -3.03719 -3.06219 1.08333 -0.96676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.003276 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.208383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 11 20 21 22 23 4 6 11 27 7 8 28 6 9 10 29 30 31 9 12 10 13 14 15 32 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41 21 42 43 44 45 24 46 47 25 48 49 26 50 51 26 52 53 54 55 1.4674 1.4675 1.4831 1.486 1.4855 1.5839 1.5673 1.5341 1.1057 1.5258 1.5249 1.1013 1.5787 1.527 1.5269 1.1038 1.1043 1.1071 1.4225 1.4077 1.4229 1.4082 1.4075 1.4078 1.1133 1.1136 1.4178 1.0964 1.4177 1.0964 1.4179 1.0967 1.4179 1.0966 1.4143 1.096 1.4146 1.096 1.096 1.096 1.5359 1.1109 1.1122 1.1174 1.1052 1.5419 1.1237 1.1054 1.543 1.106 1.1233 1.5457 1.1072 1.1071 1.5461 1.1073 1.1072 1.1065 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A111 A112 11 21 21 22 4 4 4 6 6 11 3 3 3 7 7 8 6 6 6 9 9 10 3 3 3 5 5 30 4 4 9 4 4 10 5 5 7 5 5 8 1 1 1 3 3 32 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 21 21 42 2 2 2 20 20 44 2 2 2 24 24 46 2 2 2 25 25 48 22 22 22 26 26 50 23 23 23 26 26 52 24 24 24 25 25 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 26 26 26 20 22 23 23 6 11 27 11 27 27 7 8 28 8 28 28 9 10 29 10 29 29 5 30 31 30 31 31 9 12 12 10 13 13 7 14 14 8 15 15 3 32 33 32 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 21 42 43 42 43 43 20 44 45 44 45 45 24 46 47 46 47 47 25 48 49 48 49 49 26 50 51 50 51 51 26 52 53 52 53 53 25 54 55 54 55 55 112.6437 112.525 113.0276 111.1844 109.0638 111.78 106.8989 111.3521 109.9274 107.7061 105.5975 107.1768 109.7599 107.8253 113.1966 112.8646 106.7195 105.9675 110.8452 107.8291 112.5543 112.5363 109.9054 110.5436 110.7628 109.3662 108.5362 107.6687 113.2943 126.5004 120.1976 113.3349 126.4793 120.1805 113.0306 126.5928 120.3751 112.9868 126.6588 120.3393 107.8578 110.1601 109.8358 110.4963 110.2662 108.2271 119.5098 120.1952 120.295 119.5502 120.0533 120.3963 119.4473 120.3211 120.2313 119.4827 120.306 120.2107 120.2565 119.9171 119.8261 120.2292 119.94 119.8306 120.2132 119.9282 119.8584 120.2159 119.9227 119.8613 106.9624 110.8013 109.785 109.9219 111.3318 108.0579 111.339 112.5533 109.0056 108.7604 108.1843 106.8099 111.1967 110.6185 108.8832 108.9881 109.9834 107.084 110.9372 108.2904 111.2966 110.0134 108.9123 107.321 110.5378 109.4041 108.8198 110.6457 109.643 107.7259 110.8206 108.6284 109.3955 109.4819 110.7038 107.7336 110.1009 110.6031 109.2739 110.5111 109.3299 106.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 20 20 20 11 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 6 6 6 11 11 11 27 27 27 4 4 4 11 11 11 27 27 27 4 4 4 6 6 6 27 27 27 3 3 8 8 28 28 3 3 7 7 28 28 9 9 9 10 10 10 29 29 29 6 6 10 10 29 29 6 6 9 9 29 29 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 7 7 5 5 8 8 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 12 12 38 38 13 13 39 39 1 1 1 42 42 42 43 43 43 2 2 2 46 46 46 47 47 47 2 2 2 48 48 48 49 49 49 22 22 22 50 50 50 51 51 51 23 23 23 52 52 52 53 53 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 11 11 11 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 32 33 21 42 43 20 44 45 20 44 45 24 46 47 24 46 47 25 48 49 25 48 49 7 8 28 7 8 28 7 8 28 5 30 31 5 30 31 5 30 31 1 32 33 1 32 33 1 32 33 9 12 9 12 9 12 10 13 10 13 10 13 3 30 31 3 30 31 3 30 31 7 14 7 14 7 14 8 15 8 15 8 15 5 14 5 14 16 34 16 34 5 15 5 15 17 35 17 35 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 41 2 44 45 2 44 45 2 44 45 26 50 51 26 50 51 26 50 51 26 52 53 26 52 53 26 52 53 25 54 55 25 54 55 25 54 55 24 54 55 24 54 55 24 54 -175.4826 -54.8078 64.3128 -177.262 -57.4637 61.8145 82.4733 -39.9467 -158.257 -150.5591 87.0209 -31.2893 -172.7052 66.0446 -51.37 59.3499 -61.9003 -179.3149 173.2264 52.4028 -65.333 -59.1007 -179.9243 62.3399 59.6574 -55.1107 -178.0112 -176.7751 68.4568 -54.4437 -59.15 -173.918 63.1815 -2.9855 -123.8043 116.9396 -126.8066 112.3745 -6.8815 113.9137 -6.9051 -126.1612 60.5088 -59.9551 -179.5579 -177.2249 62.3112 -57.2917 -56.6309 -177.0947 63.3024 -60.1143 118.8634 54.2059 -126.8163 179.786 -1.2362 59.7241 -119.4338 -53.5429 127.2993 -179.3195 1.5226 -55.325 66.2005 -176.5946 59.4133 -179.0612 -61.8563 -178.2074 -56.6819 60.5229 59.568 -119.9785 -53.9063 126.5471 -178.6235 1.8299 -59.4101 119.1657 54.566 -126.8582 179.294 -2.1302 -0.4319 179.1461 -179.4811 0.0969 -179.1613 0.9572 -0.2477 179.8709 -0.7136 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.44383 -0.25367 0.29870 0.14146 0.26322 1.16109 -0.62954 0.21813 1.25011 0.00072 0.53193 0.09500 0.08249 -0.01450 0.04352 0.08256 -0.08526 -0.08194 -0.09072 0.18972 0.17941 -0.00328 -0.05065 -0.07681 0.05383 0.20339 -0.54608 -0.09143 -0.09171 0.18361 0.32666 0.31984 0.01909 0.36439 -0.35076 0.25199 -0.02559 -0.09317 0.16176 -0.00465 0.08017 0.03200 -0.18852 0.07281 -0.30938 -0.20913 0.35007 -0.26272 -0.70023 -0.36101 -0.87490 -0.08520 -0.13318 -0.04231 0.19674 0.57920 0.11930 0.50413 0.21231 -0.29907 0.34028 0.29191 0.33781 -0.03946 -0.44251 -0.18680 0.04254 0.10465 0.99973 0.62930 0.33302 -0.19096 -0.17690 -0.25916 0.00707 0.20357 0.10425 -0.03324 0.04294 0.06434 0.00308 0.01506 -0.05542 -0.05276 -0.01617 0.13750 -0.12609 0.03490 0.19611 -0.07199 0.02612 -0.01444 0.09808 -1.15037 -0.64056 -0.49017 -0.05622 0.35665 0.17920 0.11208 -0.05699 0.01265 -0.22575 -0.11722 -0.60843 -0.02866 -0.36749 0.32320 -0.03237 0.71681 0.78867 -0.00952 -0.40861 0.73978 -0.08474 0.14002 -0.07397 -0.15338 0.09291 0.38202 -1.61837 -0.99393 -0.60076 0.43599 -0.25929 -0.33936 -0.10592 -0.13454 0.11529 -1.29832 1.35593 0.24463 0.45714 0.03228 -0.26789 0.03361 0.14112 -0.08287 -0.05054 -0.00687 -0.12904 -0.01541 0.06782 0.29379 0.22858 -0.18452 -0.09241 0.08552 -0.01463 -0.02411 -0.48785 0.01894 0.13388 -0.00492 -0.00136 -0.07992 -0.00659 0.01069 -0.00990 -0.01182 -0.00053 0.01026 0.06122 0.00976 0.05434 -0.04252 0.00696 -0.09775 0.01767 -0.00454 0.00047 -0.00065 -0.00092 0.00046 0.00208 0.00043 -0.00017 -0.06303 0.00180 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 55 H 1S 2S 1 -1.0817 0.2756 0.5082 1.2265 -146.1583 -151.4719 -149.9683 0.0787 10.1223 1.9689 3.0412 -2.2724 -0.7688 0.0787 10.1223 1.9689 62.7930 12.0750 -6.6936 29.1407 -29.9451 12.1088 28.6654 -15.2709 -15.9668 20.9990 -15149.8032 -2725.5899 -1184.4476 -364.5065 179.2189 -216.6189 -112.3133 -46.3772 -82.1498 -2983.0026 -2818.1584 -649.5481 52.8486 -41.2153 -137.6625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:26,18,19,16,17,24,25,14,15,12,13,22,23,21,20,6,11,3,9,10,7,8,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:55ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s4;s5s7;s5s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s22;s23;s24s25;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3866861 0.0835916 0.0758349 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= 295 297 297 297 297 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 18493 LenP2D= 56370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.40D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 299 299 299 299 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1060.04929470955 -1060.19036455107 -0.141069841522 -1060.45164319238 -0.261278641308 -1060.45353470301 -0.001891510633 -1060.46173073374 -0.008196030729 -1060.46246414008 -0.000733406338 -1060.46253628567 -0.000072145590 -1060.46254448782 -0.000008202153 -1060.46266664137 -0.000122153544 -1060.46267559953 -0.000008958161 -1060.46267384859 0.000001750939 -1060.46267594356 -0.000002094973 -1060.46267598575 -0.000000042186 -1060.46267598626 -0.000000000512 -1060.46267598642 -0.000000000159 -1060.46267598648 -0.000000000063 -1060.46267599 16 1.055655491903e+03 -6.929510677040e+03 2.581241039118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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. -4.25572917e-01 1.08410639e-01 1.99926311e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002174683 -0.003563225 -0.004973915 0.000575009 -0.014122951 -0.015226812 -0.002781415 -0.002266634 0.006821671 -0.001218608 -0.000951840 -0.005536174 0.004788840 0.001743122 -0.000571586 0.002480762 -0.003465663 0.007180146 -0.003687162 0.006206374 0.008162064 0.001810974 -0.009638812 0.005866285 -0.008805592 0.004419983 0.003435392 -0.002524486 -0.010461746 0.001069307 0.002530598 -0.012148808 -0.005421712 -0.000898923 -0.004111552 -0.005870746 -0.004153471 0.004300661 -0.004062464 0.006456104 -0.002621021 0.000647245 0.003362974 0.005729774 0.002393431 -0.002966192 -0.006269479 -0.010119557 -0.007440986 0.005975275 -0.008077689 0.011640504 -0.003234567 0.002665588 0.007028011 0.008831315 0.004816356 0.004797463 -0.013983955 -0.009700592 -0.008304366 0.009252700 0.013491021 0.001631354 0.005849056 0.012936021 -0.000026324 0.006252710 0.011520567 0.000681077 0.006631025 -0.001481753 -0.002915953 -0.005144505 0.003633327 -0.005702520 0.002032668 -0.000340576 -0.001019816 0.008732940 0.000604695 0.003266190 0.000216257 0.002583468 -0.001149478 0.000103539 -0.001646828 0.001186246 -0.000827884 0.000291203 -0.001162742 0.002482492 0.000127875 0.003876587 0.005672291 0.001743319 0.002196798 0.001068212 0.006627509 -0.004845626 -0.000524730 -0.003458959 -0.004487416 -0.001561416 -0.003788616 0.004364757 0.001358608 0.004537538 0.004723315 0.000340969 0.004301347 0.001429389 -0.003433138 -0.004000167 -0.001580148 0.004657161 -0.002469964 0.004561725 -0.002831972 -0.001294845 0.001534231 0.005314357 0.000233115 -0.005482496 0.000325947 0.003025232 -0.004786080 0.005895833 -0.000976378 -0.000951014 0.002566285 -0.002448805 -0.002422853 0.005032129 0.001191305 0.000068702 -0.004887438 -0.003632062 -0.001552987 -0.002438286 -0.000697766 0.000181272 0.002010895 -0.002814780 0.000807267 -0.001042965 -0.005716990 0.000137661 0.000843132 -0.002330013 0.001128876 -0.001648355 0.000062540 0.001903502 0.000424711 -0.000985555 -0.000858177 -0.002188746 -0.000650298 -0.001058556 0.000506821 0.000294171 0.001458519 -0.001407556 -0.001966137 0.015226812 0.004950316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.47322668165 -1060.47323967630 -0.000012994648 -1060.47323957133 0.000000104970 -1060.47323973338 -0.000000162055 -1060.47323973605 -0.000000002668 -1060.47323973747 -0.000000001422 -1060.47323973751 -0.000000000037 -1060.47323973751 0.000000000002 -1060.47323974 8 1.054870495826e+03 -6.913769078859e+03 2.573775113106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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15.955811 15.955020 15.957638 15.956157 15.954663 15.955456 15.955091 15.956346 15.954747 15.958645 15.957711 15.957744 2.465095 1.701817 1.370151 1.495761 1.444687 1.399324 1.506971 1.534690 1.433134 1.619394 1.653561 1.586386 1.604820 1.599116 1.517488 1.507811 1.449170 1.315741 1.444551 1.500295 1.413220 1.478844 1.190316 1.427456 1.071756 1.082990 1.178012 1.038698 1.120944 1.349381 1.228877 1.283541 1.197424 1.127645 1.319346 1.300803 1.134532 1.115331 1.178423 1.164784 1.317761 1.217466 1.234877 1.361298 1.342530 1.222397 1.257468 1.306987 1.245744 1.161022 1.185373 1.193773 1.229826 1.211235 1.395938 1.328704 1.141794 1.581488 1.438562 1.368008 1.511220 1.819797 1.185305 1.216428 1.223844 1.484852 1.908451 1.676045 1.451141 1.390783 1.443668 1.494025 1.739647 1.157795 1.415820 1.359664 1.213496 1.174296 1.313695 1.281228 1.133640 1.319463 1.321913 1.529383 1.185029 1.160323 1.258173 1.138771 1.112332 1.257846 1.210219 1.173933 1.163473 1.251249 1.261522 1.186274 1.295353 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2.574932 2.668521 2.646930 2.909953 2.883396 2.825921 2.843850 2.886143 2.924745 2.945219 2.912556 2.845084 2.968823 2.785189 3.039560 2.925995 3.030020 3.000424 2.989510 2.994032 2.872150 2.565618 2.877903 2.939151 2.760194 2.617312 2.739630 2.753873 2.796885 2.584488 2.675012 2.669014 2.798085 2.852889 2.761628 2.733338 2.731651 2.770925 2.598525 2.687947 2.708207 2.760137 3.046985 2.965053 2.896173 2.962482 2.831668 3.048804 2.910658 2.936091 2.786347 3.050924 2.954250 2.956620 2.997829 3.997964 3.402365 5.078305 57.410175 57.406546 57.408594 57.413541 57.406803 57.408795 57.409337 57.411364 57.404456 57.396973 57.401080 57.402351 57.393757 57.385366 57.382869 57.382961 57.388251 57.400189 57.400483 57.393397 57.396603 57.385640 57.405742 57.393191 80.072910 105.845593 1.054870495826D+03 PT5955.500S Mon Nov 6 16:34:27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|55 H 1S|2S 1.13234 0.85941 0.94003 0.91283 0.96770 1.21748 1.24641 0.16308 0.41273 0.41416 1.15952 0.83075 0.83739 0.78833 0.88996 0.95778 1.12727 0.07541 0.11747 0.30821 1.17435 0.81401 0.72537 0.57027 0.86136 0.90955 0.83877 0.02379 0.17279 -0.02118 1.17424 0.81385 0.71363 0.73929 0.89924 0.86666 0.88911 0.16418 0.11392 0.23478 1.17424 0.81389 0.71399 0.73413 0.89696 0.87291 0.88413 0.21976 0.13419 0.11763 1.17430 0.81414 0.72256 0.64557 0.85462 0.91817 0.88566 0.10016 0.22851 0.18740 1.17434 0.81372 0.75403 0.36735 0.88544 0.83640 0.88422 -0.13443 0.07056 -0.07082 1.17434 0.81376 0.75389 0.37429 0.85279 0.90948 0.84426 -0.01700 -0.09280 -0.01171 1.17434 0.81376 0.75447 0.36342 0.91783 0.82956 0.85951 -0.14925 0.07576 -0.05920 1.17435 0.81375 0.75470 0.37875 0.85206 0.91816 0.83531 -0.02295 -0.11155 0.00593 1.17440 0.81403 0.74623 0.63587 0.80803 0.90506 0.88216 0.06176 0.16177 0.16649 1.17433 0.81399 0.75034 0.55852 0.91653 0.83724 0.88624 0.18663 0.18389 0.19636 1.17434 0.81399 0.75078 0.55056 0.86738 0.92238 0.85022 0.24677 0.08648 0.23225 1.17433 0.81400 0.75002 0.55662 0.92036 0.83742 0.88317 0.17831 0.18471 0.20489 1.17433 0.81399 0.75044 0.55292 0.86694 0.92366 0.84999 0.23630 0.08334 0.24143 1.17438 0.81413 0.75416 0.51676 0.90060 0.83737 0.88478 -0.00206 0.20392 0.15744 1.17438 0.81413 0.75395 0.51723 0.85369 0.92771 0.84185 0.10981 0.09189 0.15857 1.17438 0.81413 0.75400 0.51781 0.91974 0.83323 0.87010 0.13104 0.17436 0.05123 1.17438 0.81413 0.75421 0.51825 0.85245 0.93399 0.83630 0.10896 0.13637 0.11173 1.17443 0.81408 0.75195 0.59067 0.72720 0.91350 0.94641 0.01894 0.14574 0.18224 1.17435 0.81413 0.73451 0.63807 0.79594 0.90501 0.92700 0.04672 0.14061 0.18999 1.17436 0.81419 0.73253 0.62684 0.90338 0.86922 0.84981 0.10878 0.13967 0.15051 1.17436 0.81421 0.73302 0.62505 0.84994 0.83698 0.93337 0.06936 0.12428 0.21609 1.17428 0.81423 0.72408 0.61968 0.85558 0.88649 0.92360 0.05266 0.15135 0.19558 1.17428 0.81423 0.72413 0.61748 0.87191 0.89650 0.89679 0.09361 0.14420 0.15922 1.17428 0.81428 0.72463 0.60526 0.89632 0.87459 0.89313 0.17468 0.09337 0.14917 0.51027 0.22576 0.51156 0.21805 0.51566 0.24058 0.51657 0.24466 0.51697 0.24847 0.51730 0.26756 0.52007 0.27512 0.52069 0.22754 0.52074 0.22618 0.52124 0.23156 0.52109 0.22984 0.52009 0.25381 0.52012 0.25322 0.52017 0.25369 0.52008 0.25321 0.51762 0.28135 0.52079 0.28402 0.51318 0.28275 0.51184 0.26945 0.51439 0.30226 0.51670 0.27814 0.51559 0.27281 0.51498 0.30807 0.51527 0.29235 0.51162 0.28299 0.51158 0.28439 0.51527 0.29164 0.51630 0.27030 0.51456 0.29320 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 O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266164 -0.092095 -0.069070 -0.608909 -0.561836 -0.531087 0.419190 0.398697 0.419786 0.401491 -0.355801 -0.504080 -0.495146 -0.503831 -0.493355 -0.241473 -0.243215 -0.240026 -0.240763 -0.265160 -0.366331 -0.369288 -0.376655 -0.397525 -0.392341 -0.399722 0.263970 0.270391 0.243756 0.238774 0.234557 0.215140 0.204814 0.251766 0.253081 0.247196 0.249074 0.226099 0.226661 0.226132 0.226713 0.201026 0.195189 0.204071 0.218704 0.183353 0.205156 0.211606 0.176941 0.192375 0.205392 0.204036 0.193095 0.213394 0.192246 0.00000 -9.91224 -9.91217 -9.91197 -9.90555 -9.90467 -9.90457 -9.90322 -9.90305 -9.90212 -9.90031 -9.89990 -9.89989 -9.89979 -9.89856 -9.89853 -9.89824 -9.89803 -9.89711 -9.88782 -9.88685 -9.88645 -0.92466 -0.83517 -0.80928 -0.76559 -0.74063 -0.71856 -0.70509 -0.68738 -0.67401 -0.66770 -0.66187 -0.65646 -0.64000 -0.60062 -0.57501 -0.56086 -0.55448 -0.53564 -0.53237 -0.53160 -0.52488 -0.52074 -0.48595 -0.47222 -0.45900 -0.45138 -0.44362 -0.43137 -0.41970 -0.41449 -0.40342 -0.40094 -0.39721 -0.39347 -0.38792 -0.38766 -0.38386 -0.37578 -0.36909 -0.36520 -0.35921 -0.35297 -0.35061 -0.34649 -0.34249 -0.33325 -0.33246 -0.32472 -0.31437 -0.30951 -0.30852 -0.30078 -0.29748 -0.29696 -0.29098 -0.28657 -0.27738 -0.27115 -0.26931 -0.26711 -0.26172 -0.25693 -0.21685 -0.21554 -0.21453 -0.20229 -0.19788 -0.15920 -0.03667 -0.03578 -0.02156 -0.01820 0.05252 0.08113 0.09199 0.09453 0.09748 0.09882 0.10183 0.10532 0.10770 0.11070 0.11350 0.11571 0.11918 0.12395 0.12583 0.12874 0.13145 0.13706 0.13798 0.13927 0.14153 0.14412 0.15025 0.15365 0.15617 0.16008 0.16299 0.16456 0.17389 0.17480 0.17915 0.18631 0.18972 0.19243 0.19422 0.19801 0.19903 0.20467 0.20535 0.20650 0.21116 0.21549 0.22284 0.22407 0.22829 0.23078 0.23369 0.23654 0.24406 0.24834 0.25612 0.26115 0.26825 0.26897 0.27720 0.28234 0.28670 0.29054 0.29742 0.30035 0.30434 0.30819 0.31153 0.31618 0.32170 0.32777 0.33329 0.33718 0.33891 0.34601 0.34972 0.35484 0.35552 0.35709 0.36932 0.37013 0.37171 0.37565 0.37648 0.37741 0.38080 0.38436 0.38674 0.39524 0.40171 0.40693 0.41064 0.42000 0.42219 0.42524 0.43196 0.43252 0.43986 0.44767 0.45325 0.46186 0.46852 0.47673 0.47919 0.48299 0.48730 0.49340 0.49442 0.49833 0.50076 0.50841 0.52433 0.53769 0.54107 0.54469 0.54678 0.55089 0.55671 0.57352 0.59941 0.60685 0.61094 0.61812 0.62318 0.63493 0.64324 0.65036 0.67588 0.68186 0.68401 0.69675 0.70675 0.73088 0.73366 0.75026 0.76657 0.77227 0.77625 0.81998 0.84514 0.85128 0.86276 0.86559 0.87503 0.90344 0.91712 0.92808 0.93057 0.93585 0.93785 0.94291 0.94768 0.95323 0.95761 0.97106 0.97656 1.00152 1.00540 1.01601 1.02254 1.03134 1.03604 1.04898 1.06234 1.08148 1.09473 1.10627 1.11296 1.11667 1.12220 1.13144 1.13257 1.13862 1.14270 1.14720 1.16554 1.17597 1.19156 1.19622 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0.80462 0.91238 0.91840 0.04023 0.15063 0.18332 1.17435 0.81420 0.73188 0.62756 0.91036 0.83767 0.87649 0.11408 0.10034 0.17601 1.17436 0.81422 0.73266 0.62470 0.84096 0.85708 0.92299 0.05956 0.13122 0.21285 1.17429 0.81424 0.72414 0.62257 0.85150 0.88697 0.92075 0.04909 0.15196 0.19624 1.17429 0.81423 0.72418 0.62128 0.87123 0.88043 0.90654 0.09893 0.11948 0.17620 1.17431 0.81428 0.72429 0.61290 0.89184 0.86369 0.89729 0.17077 0.08267 0.16682 0.51638 0.22363 0.51338 0.20912 0.51642 0.24028 0.51569 0.24741 0.51495 0.25509 0.51299 0.28067 0.51537 0.28248 0.51653 0.23836 0.51628 0.23845 0.51683 0.24380 0.51677 0.24193 0.51633 0.26111 0.51636 0.26079 0.51638 0.26105 0.51631 0.26092 0.51430 0.28823 0.51667 0.29300 0.51084 0.29436 0.51502 0.26920 0.51005 0.31769 0.51890 0.27518 0.51765 0.26962 0.51058 0.32255 0.51389 0.29524 0.51212 0.28314 0.51210 0.28432 0.51385 0.29469 0.51564 0.27073 0.51302 0.29800 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 O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283977 -0.081834 -0.087924 -0.590469 -0.560861 -0.507707 0.405853 0.373071 0.403396 0.388353 -0.337629 -0.484756 -0.469015 -0.483460 -0.474716 -0.238288 -0.240697 -0.237035 -0.237771 -0.249770 -0.361212 -0.362949 -0.370599 -0.391744 -0.386783 -0.398862 0.259994 0.277504 0.243307 0.236898 0.229967 0.206345 0.202147 0.245107 0.245264 0.239374 0.241299 0.222564 0.222849 0.222576 0.222773 0.197468 0.190328 0.194802 0.215777 0.172265 0.205927 0.212722 0.166879 0.190864 0.204734 0.203582 0.191461 0.213632 0.188978 0.00000 -4.13520833e-01 1.60027007e-01 3.08454054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0511 0.4067 0.7840 1.3729 -145.1523 -151.3700 -151.1892 -0.3702 9.7729 2.7728 4.0848 -2.1328 -1.9520 -0.3702 9.7729 2.7728 73.4964 21.0512 0.4655 27.6606 -20.3807 8.6495 28.5843 -13.2255 -15.7761 23.8136 -15017.3949 -2667.7749 -1152.5809 -93.3184 152.1583 50.2911 -53.7551 -30.8128 -39.1541 -2986.2557 -2824.7422 -635.3576 89.7690 -41.8842 -49.5473 0 -1060.4732397 6.7E-9 1.189E-5 3.0369814,-1.5857005,-1.4512808,-0.2752717,7.2659471,2.0614738 C01 [X(C24H29N1O1)] -0.4135208 0.160027 0.3084541 @ 0.000027053 0.000001428 0.000031800 0.000047135 -0.000014864 -0.000045733 0.000036410 0.000005083 0.000005581 0.000002355 0.000003948 0.000012090 -0.000016905 0.000003495 -0.000007439 0.000004178 -0.000013999 -0.000023388 0.000001826 -0.000009311 -0.000022113 -0.000003723 0.000009726 -0.000017409 0.000004699 -0.000013185 -0.000006552 0.000011124 -0.000007480 0.000019309 -0.000060694 0.000000570 -0.000040998 0.000003681 0.000008553 0.000008791 0.000002752 -0.000006107 0.000006089 -0.000010763 -0.000000501 -0.000000461 -0.000002218 -0.000003453 -0.000009773 -0.000002259 0.000000727 0.000006570 0.000004384 -0.000006320 0.000006771 -0.000008385 -0.000001889 -0.000007099 0.000004382 -0.000014587 -0.000000928 -0.000005827 -0.000000274 0.000013520 -0.000027934 0.000006402 0.000019290 0.000004685 0.000017418 0.000000626 -0.000002587 -0.000000166 0.000029909 -0.000004022 -0.000011896 0.000001797 -0.000003373 0.000006012 -0.000005905 0.000000802 0.000004600 0.000011314 -0.000005016 -0.000013433 -0.000000164 0.000001244 0.000001342 -0.000000570 -0.000000369 -0.000004670 0.000001713 0.000004663 -0.000004029 -0.000000512 -0.000005969 -0.000002852 -0.000005186 -0.000003669 0.000007719 0.000016684 0.000003845 -0.000000170 -0.000003832 -0.000002750 -0.000002548 -0.000003174 0.000000174 0.000001041 -0.000000372 0.000002377 -0.000005468 -0.000003276 0.000002931 0.000000953 0.000001831 -0.000005866 -0.000000485 -0.000004445 0.000003255 -0.000001673 0.000002276 -0.000002964 -0.000001695 -0.000001803 0.000004614 -0.000002869 0.000004646 0.000000256 -0.000003424 -0.000011744 -0.000005570 0.000020461 -0.000009815 -0.000001945 0.000008978 0.000012431 0.000008680 -0.000005387 -0.000012105 -0.000003055 -0.000001224 0.000012608 0.000009960 -0.000001755 0.000008898 -0.000012239 0.000004077 -0.000004333 -0.000007825 0.000010886 0.000004699 0.000002523 0.000012051 0.000001975 0.000003918 0.000004173 0.000004256 0.000005088 0.000006387 0.000002117 -0.000003598 0.000004734 -0.000000957 0.000001849 0.000001137 0.000003350 -0.000001320 0.000003816 -0.000000856 318.2628999999998 AuxInfo=1/0/N:26,18,19,16,17,24,25,14,15,12,13,22,23,21,20,6,11,3,9,10,7,8,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:55ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s4;s5s7;s5s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s22;s23;s24s25;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000203346 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C24H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2628999999998 0 1 AuxInfo=1/0/N:26,18,19,16,17,24,25,14,15,12,13,22,23,21,20,6,11,3,9,10,7,8,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:55ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s4;s5s7;s5s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s22;s23;s24s25;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14738.inp" -scrdir="/scratch/" chk=000203346-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203346 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000276 0.000064 0.064840 0.023317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.459409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2224.6502483732 318 740 318 94 94 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 55 55 55 1.00e+00 60 F C24H29NO 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 0 318.2628999999998 AuxInfo=1/0/N:26,18,19,16,17,24,25,14,15,12,13,22,23,21,20,6,11,3,9,10,7,8,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:55ONCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s4;s5s7;s5s8;s1s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s2s20;s2;s2;s22;s23;s24s25;s3;s4;s5;s6;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3866861 0.0835916 0.0758349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 18493 LenP2D= 56370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.40D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 299 299 299 300 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1060.08342854161 -1060.21582399808 -0.132395456463 -1060.46216365924 -0.246339661165 -1060.46329001156 -0.001126352315 -1060.47233741446 -0.009047402906 -1060.47315112492 -0.000813710458 -1060.47322408537 -0.000072960450 -1060.47323232071 -0.000008235341 -1060.47317484895 0.000057471759 -1060.47318380863 -0.000008959673 -1060.47318168559 0.000002123032 -1060.47318418753 -0.000002501935 -1060.47318424577 -0.000000058244 -1060.47318424658 -0.000000000808 -1060.47318424671 -0.000000000131 -1060.47318424675 -0.000000000041 -1060.47318425 16 1.054870852815e+03 -6.913769556467e+03 2.573775271032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 3.84D+02 7.31D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.13D+02 1.80D+00. 165 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 3.70D-01 4.53D-02. 165 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 8.26D-05 6.89D-04. 91 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.27D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.31D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.58D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 757 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.977 -19.055 264.367 17.856 10.429 205.060 470.746 -18.223 466.597 65.542 38.576 387.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11501.900S Mon Nov 6 17:22:40 2017 -18.75467 -13.98298 -9.93510 -9.93264 -9.91319 -9.91224 -9.91217 -9.91197 -9.90555 -9.90466 -9.90455 -9.90321 -9.90305 -9.90212 -9.90031 -9.89990 -9.89989 -9.89978 -9.89856 -9.89853 -9.89824 -9.89803 -9.89712 -9.88782 -9.88684 -9.88645 -0.92466 -0.83517 -0.80928 -0.76559 -0.74062 -0.71856 -0.70509 -0.68739 -0.67400 -0.66770 -0.66186 -0.65646 -0.64000 -0.60062 -0.57501 -0.56086 -0.55448 -0.53564 -0.53237 -0.53160 -0.52488 -0.52074 -0.48595 -0.47222 -0.45900 -0.45138 -0.44361 -0.43137 -0.41970 -0.41449 -0.40342 -0.40094 -0.39720 -0.39347 -0.38792 -0.38766 -0.38385 -0.37578 -0.36909 -0.36519 -0.35921 -0.35297 -0.35061 -0.34649 -0.34249 -0.33325 -0.33246 -0.32472 -0.31437 -0.30950 -0.30852 -0.30078 -0.29748 -0.29696 -0.29098 -0.28657 -0.27738 -0.27115 -0.26931 -0.26712 -0.26171 -0.25693 -0.21685 -0.21554 -0.21454 -0.20229 -0.19789 -0.15920 -0.03667 -0.03577 -0.02156 -0.01820 0.05251 0.08113 0.09199 0.09453 0.09748 0.09882 0.10183 0.10532 0.10771 0.11070 0.11350 0.11570 0.11918 0.12396 0.12583 0.12873 0.13145 0.13706 0.13799 0.13927 0.14152 0.14412 0.15025 0.15365 0.15618 0.16008 0.16299 0.16455 0.17389 0.17480 0.17915 0.18631 0.18972 0.19243 0.19423 0.19802 0.19904 0.20466 0.20535 0.20650 0.21116 0.21548 0.22284 0.22408 0.22829 0.23078 0.23369 0.23654 0.24408 0.24834 0.25614 0.26114 0.26825 0.26897 0.27720 0.28234 0.28669 0.29054 0.29742 0.30035 0.30433 0.30819 0.31153 0.31619 0.32171 0.32778 0.33332 0.33719 0.33890 0.34601 0.34973 0.35484 0.35552 0.35709 0.36937 0.37014 0.37171 0.37566 0.37648 0.37741 0.38081 0.38437 0.38674 0.39525 0.40172 0.40692 0.41064 0.42001 0.42221 0.42525 0.43197 0.43251 0.43990 0.44768 0.45326 0.46186 0.46852 0.47675 0.47919 0.48299 0.48731 0.49339 0.49445 0.49833 0.50077 0.50841 0.52434 0.53764 0.54111 0.54470 0.54678 0.55087 0.55670 0.57354 0.59943 0.60684 0.61093 0.61812 0.62318 0.63493 0.64325 0.65037 0.67588 0.68186 0.68400 0.69675 0.70676 0.73087 0.73363 0.75027 0.76658 0.77227 0.77632 0.81999 0.84514 0.85128 0.86275 0.86559 0.87503 0.90343 0.91712 0.92809 0.93056 0.93587 0.93786 0.94292 0.94768 0.95323 0.95760 0.97106 0.97657 1.00152 1.00540 1.01602 1.02255 1.03133 1.03605 1.04897 1.06235 1.08149 1.09474 1.10627 1.11297 1.11669 1.12220 1.13144 1.13258 1.13862 1.14271 1.14719 1.16554 1.17598 1.19156 1.19622 1.20635 1.22188 1.22713 1.24743 1.27287 1.27898 1.28434 1.31493 1.33142 1.33883 1.35144 1.38229 1.38502 1.43234 1.46539 1.49123 1.50226 1.56823 1.68047 1.79877 22.30280 22.41510 22.48159 22.51094 22.53803 22.56591 22.57587 22.58728 22.58783 22.60051 22.60222 22.62396 22.64910 22.67417 22.67513 22.67733 22.68728 22.70987 22.71360 22.71528 22.71933 22.76870 22.81325 22.82314 31.55137 41.55267 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 O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283934 -0.081850 -0.087694 -0.590668 -0.560462 -0.507833 0.405829 0.373214 0.403074 0.388407 -0.337628 -0.484656 -0.469190 -0.483413 -0.474774 -0.238285 -0.240656 -0.237051 -0.237788 -0.250040 -0.360972 -0.363116 -0.370469 -0.391419 -0.386777 -0.399142 0.259956 0.277573 0.243222 0.236880 0.229965 0.206315 0.202144 0.245082 0.245329 0.239384 0.241306 0.222558 0.222827 0.222584 0.222768 0.197498 0.190393 0.194758 0.215747 0.172287 0.205937 0.212694 0.166833 0.190825 0.204668 0.203585 0.191466 0.213674 0.189035 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 O N C C C C C C C C C C C C C C C C C C C C C C C C -0.283934 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