Gaussian 09 GINC-KIMIK2027 CBGUSER 000211437 EM64L-G09RevD.01 19-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 280.23809999999986 2 1 AuxInfo=1/0/N:17,12,11,23,15,21,22,13,14,19,20,9,10,6,7,4,5,16,8,18,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,20.3,22.4,23.4/rA:59N4N4CCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s2;s3;s3;s1;s2;s9;s10;s13s14;s8;s8;s16;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17836.inp" -scrdir="/scratch/" chk=000211437.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211437 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 3 4 5 11 6 7 8 12 9 10 24 6 25 26 7 27 28 29 30 31 32 16 17 33 13 34 35 14 36 37 38 39 40 41 42 43 15 44 45 15 46 47 48 49 18 50 51 52 53 54 19 20 21 55 22 56 23 57 23 58 59 1.5841 1.529 1.5298 1.5107 1.5295 1.5319 1.5774 1.5157 1.5348 1.535 1.1238 1.526 1.1251 1.1245 1.5289 1.1203 1.1257 1.1287 1.1187 1.119 1.1274 1.5336 1.5195 1.1241 1.542 1.1104 1.1059 1.5419 1.1062 1.1103 1.1017 1.1113 1.111 1.1097 1.112 1.1059 1.5305 1.1121 1.108 1.5306 1.108 1.112 1.1127 1.1092 1.5062 1.1258 1.1116 1.1024 1.1106 1.0981 1.4037 1.4025 1.3981 1.0884 1.3992 1.0902 1.3989 1.0932 1.3982 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 A115 A116 A117 A118 A119 A120 3 3 3 4 4 5 6 6 6 7 7 8 1 1 1 9 9 10 1 1 1 6 6 25 1 1 1 7 7 27 2 2 2 4 4 29 2 2 2 5 5 31 2 2 2 16 16 17 3 3 3 13 13 34 3 3 3 14 14 36 1 1 1 38 38 39 2 2 2 41 41 42 9 9 9 15 15 44 10 10 10 15 15 46 13 13 13 14 14 48 8 8 8 18 18 50 8 8 8 52 52 53 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 11 5 11 11 7 8 12 8 12 12 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 16 17 33 17 33 33 13 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 45 44 45 45 15 46 47 46 47 47 14 48 49 48 49 49 18 50 51 50 51 51 52 53 54 53 54 54 19 20 20 21 55 55 22 56 56 23 57 57 23 58 58 22 59 59 109.2125 109.1432 110.4834 107.3907 110.3453 110.2001 106.7715 112.5473 108.027 110.5587 108.4518 110.3252 110.8787 110.794 105.312 110.8972 109.4467 109.3488 113.725 109.5514 109.5603 108.7159 110.7572 104.0803 114.085 108.8464 109.3516 110.8171 108.6237 104.6897 113.3765 109.7219 109.3931 108.5173 111.077 104.3598 113.2681 109.545 109.233 111.0984 108.7185 104.5994 111.6646 109.7727 105.2729 111.0915 109.499 109.361 108.8582 111.5898 112.6817 108.2235 108.7057 106.6479 108.8583 112.5887 111.598 108.7451 108.2571 106.6654 113.2942 111.3988 111.5039 107.2213 107.3258 105.6812 111.9621 111.149 113.0405 106.1939 106.9392 107.1673 111.5281 109.1904 110.6141 109.7467 110.3634 105.199 111.5464 110.5998 109.1844 110.337 109.7346 105.2407 111.6377 109.7086 110.4202 109.7212 110.4221 104.7043 114.8107 108.6744 112.147 106.715 111.5205 101.9783 114.0839 110.2617 115.0603 104.067 107.534 104.8854 120.3189 119.8075 119.795 119.9301 120.697 119.2177 119.9615 120.9387 119.009 120.2627 119.9685 119.7386 120.2254 119.8592 119.8994 119.8188 120.1128 120.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 1 1 1 10 10 10 24 24 24 1 1 1 9 9 9 24 24 24 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 17 17 17 33 33 33 2 2 2 16 16 16 33 33 33 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 9 9 9 44 44 44 45 45 45 10 10 10 46 46 46 47 47 47 8 8 50 50 51 51 16 16 20 20 16 16 19 19 18 18 55 55 18 18 56 56 19 19 57 57 20 20 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 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 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 10 24 9 10 24 9 10 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 38 39 40 38 39 40 38 39 40 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 16 17 33 16 17 33 16 17 33 41 42 43 41 42 43 41 42 43 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 18 50 51 18 50 51 18 50 51 52 53 54 52 53 54 52 53 54 15 44 45 15 44 45 15 44 45 15 46 47 15 46 47 15 46 47 14 48 49 14 48 49 14 48 49 13 48 49 13 48 49 13 48 49 19 20 19 20 19 20 21 55 21 55 22 56 22 56 23 57 23 57 23 58 23 58 22 59 22 59 21 59 21 59 176.6615 -59.7511 58.3753 59.5316 -176.881 -58.7546 -61.7907 61.7967 179.9231 -170.9562 67.1721 -46.4158 -52.7236 -174.5952 71.8168 67.4124 -54.4592 -168.0472 170.6645 46.3381 -67.4824 52.387 -71.9394 174.2401 -67.8412 167.8324 54.0119 179.9005 -59.1072 58.6942 -59.224 61.7683 179.5696 59.2068 -179.8009 -61.9995 -55.1655 -176.666 69.4111 66.3177 -55.1829 -169.1057 -171.6345 66.865 -47.0579 54.5477 -70.0948 175.8802 -68.1872 167.1703 53.1453 170.7338 46.0913 -67.9337 56.6109 -179.7287 -62.1254 175.9123 -60.4273 57.176 -64.1272 59.5332 177.1365 173.1388 -68.2784 52.2819 57.7673 176.3501 -63.0896 -63.4556 55.1271 175.6874 -176.0398 64.5827 -55.3722 60.4321 -58.9454 -178.9003 -60.2922 -179.6697 60.3754 176.0125 55.3551 -64.5632 -60.4108 178.9318 59.0135 60.3715 -60.286 179.7957 57.7277 179.9008 -65.9327 -179.9386 -57.7655 56.401 -66.1666 56.0066 170.173 -56.7308 67.0657 -178.3523 66.5336 -169.6698 -55.0878 -178.9839 -55.1874 59.3947 -85.3428 155.2698 43.3017 151.7451 32.3578 -79.6104 30.8468 -88.5406 159.4913 -74.3963 168.9371 50.5843 49.5988 -67.0678 174.5794 170.5784 53.9118 -64.441 -56.715 -178.1726 66.5178 64.7393 -56.7183 -172.0278 -179.7984 58.744 -56.5656 56.6775 -66.524 178.1277 179.6714 56.47 -58.8784 -64.8071 171.9915 56.6431 54.3007 176.152 -68.9459 175.4349 -62.7139 52.1882 -69.0747 52.7765 167.6786 -54.2896 -176.1336 68.956 69.0614 -52.7826 -167.6931 -175.4199 62.7361 -52.1744 -54.3156 128.9135 66.1576 -110.6132 176.7277 -0.0432 -177.2847 -1.8484 -0.5134 174.9229 177.244 0.7431 0.456 -176.0449 -0.095 177.9003 -175.5989 2.3964 0.2103 -178.3305 176.7786 -1.7622 0.7606 178.6821 -177.2394 0.6821 -0.8182 -178.7413 177.722 -0.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 22155 NPrTT= 109402 LenC2= 19995 LenP2D= 61871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.17D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00241 0.00393 0.00440 0.00482 0.00510 0.00533 0.00540 0.00602 0.00604 0.00670 0.01012 0.01154 0.01595 0.01755 0.01816 0.01928 0.02022 0.02083 0.02094 0.02106 0.02107 0.02112 0.02113 0.02192 0.02608 0.03392 0.03640 0.03785 0.03814 0.03876 0.03960 0.04025 0.04180 0.04390 0.04411 0.04639 0.04682 0.04719 0.04766 0.04772 0.04803 0.04854 0.04967 0.05095 0.05175 0.05306 0.05400 0.05532 0.05538 0.05607 0.05715 0.05751 0.05766 0.05897 0.05954 0.06101 0.06429 0.06617 0.06757 0.06835 0.07577 0.07656 0.07715 0.08079 0.08113 0.08129 0.08142 0.08436 0.08472 0.08524 0.08561 0.08612 0.09138 0.09620 0.09919 0.11839 0.12029 0.12333 0.12939 0.13568 0.13989 0.14351 0.14758 0.15032 0.15303 0.15927 0.15942 0.15978 0.15980 0.15987 0.15992 0.15994 0.15997 0.16003 0.16023 0.16049 0.16071 0.16117 0.16773 0.17261 0.18975 0.19282 0.19750 0.21225 0.21983 0.22038 0.22066 0.23622 0.25371 0.27041 0.27077 0.27241 0.27921 0.27989 0.28088 0.28264 0.28324 0.28732 0.29016 0.29223 0.29263 0.29463 0.29791 0.30343 0.30720 0.30754 0.30955 0.30980 0.31057 0.31063 0.31173 0.31203 0.31234 0.31408 0.31654 0.31721 0.31879 0.32297 0.32352 0.32382 0.32388 0.32445 0.32495 0.32523 0.32553 0.32598 0.32604 0.32680 0.32800 0.32807 0.32825 0.33027 0.33051 0.33250 0.33425 0.33541 0.33784 0.34017 0.34298 0.34338 0.34451 0.34787 0.34957 0.41574 0.41680 0.45340 0.45480 0.45856 0.46986 0.50013 RFO step: Lambda=-3.84976608D-08. 1 2 0.00035745 0.00000007 0.00000003 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 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 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 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3.06531 2.90749 2.90380 2.88186 2.90979 2.91200 3.03502 2.89704 2.91505 2.91532 2.09862 2.89338 2.08072 2.08514 2.90078 2.08318 2.08103 2.07897 2.08576 2.08541 2.08078 2.94629 2.91200 2.08666 2.94681 2.09146 2.08845 2.94569 2.08809 2.09158 2.07831 2.07616 2.07690 2.07568 2.07684 2.08110 2.91610 2.08640 2.09448 2.91596 2.09493 2.08653 2.08643 2.09344 2.88968 2.09275 2.09083 2.08384 2.08646 2.08494 2.68615 2.67942 2.67207 2.07668 2.67401 2.07632 2.67540 2.06948 2.67199 2.06878 2.06835 1.88710 1.89157 1.92684 1.87795 1.94144 1.93707 1.84463 1.97344 1.88804 1.94603 1.88577 1.92205 1.96422 1.95864 1.78025 1.94259 1.90638 1.90379 1.99297 1.89013 1.88023 1.87853 1.94177 1.87639 1.99765 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0.00013 -0.00010 -0.00005 -0.00007 -0.00001 0.00009 0.00007 0.00002 -0.00006 -0.00006 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00013 0.00002 0.00009 0.00013 0.00002 0.00009 0.00013 0.00002 0.00009 0.00014 0.00021 0.00020 0.00012 0.00018 0.00017 0.00021 0.00027 0.00026 0.00015 0.00020 0.00015 0.00015 0.00021 0.00015 0.00008 0.00013 0.00008 0.00037 0.00035 0.00038 0.00035 0.00033 0.00036 0.00042 0.00040 0.00043 -0.00004 -0.00003 -0.00001 -0.00019 -0.00017 -0.00015 -0.00008 -0.00006 -0.00005 0.00026 0.00023 0.00016 0.00034 0.00031 0.00024 0.00016 0.00013 0.00006 -0.00021 -0.00012 -0.00015 -0.00039 -0.00030 -0.00034 -0.00021 -0.00012 -0.00016 -0.00034 -0.00032 -0.00037 -0.00021 -0.00019 -0.00025 -0.00028 -0.00026 -0.00032 -0.00016 -0.00016 -0.00018 -0.00002 -0.00002 -0.00004 -0.00022 -0.00022 -0.00024 0.00018 0.00014 0.00014 0.00001 -0.00004 -0.00003 0.00021 0.00016 0.00017 -0.00014 -0.00023 -0.00017 -0.00019 -0.00028 -0.00022 -0.00019 -0.00028 -0.00022 -0.00036 -0.00033 -0.00020 -0.00045 -0.00042 -0.00029 -0.00038 -0.00034 -0.00021 -0.00006 0.00003 0.00000 -0.00026 -0.00018 -0.00020 -0.00008 0.00001 -0.00002 -0.00001 0.00000 0.00006 0.00010 0.00011 0.00017 -0.00006 -0.00004 0.00001 0.00003 0.00005 0.00005 0.00001 0.00003 0.00003 0.00004 0.00006 0.00005 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00010 -0.00007 -0.00007 -0.00012 -0.00009 -0.00006 -0.00011 -0.00008 0.00006 0.00012 0.00008 0.00005 0.00010 0.00007 0.00006 0.00011 0.00007 -0.00037 -0.00004 -0.00047 -0.00013 -0.00041 -0.00008 0.00032 0.00021 -0.00001 -0.00011 -0.00027 -0.00043 0.00006 -0.00010 -0.00002 -0.00004 0.00008 0.00006 -0.00007 -0.00001 0.00008 0.00015 0.00000 -0.00010 0.00002 -0.00008 0.00004 0.00014 -0.00002 0.00008 3.06556 2.90747 2.90383 2.88182 2.90990 2.91210 3.03493 2.89706 2.91506 2.91531 2.09863 2.89334 2.08076 2.08515 2.90074 2.08317 2.08103 2.07896 2.08575 2.08542 2.08074 2.94635 2.91201 2.08671 2.94684 2.09147 2.08845 2.94569 2.08808 2.09159 2.07833 2.07614 2.07690 2.07565 2.07684 2.08111 2.91610 2.08641 2.09447 2.91596 2.09493 2.08653 2.08643 2.09343 2.88974 2.09276 2.09081 2.08383 2.08644 2.08494 2.68616 2.67939 2.67209 2.07668 2.67402 2.07631 2.67540 2.06947 2.67197 2.06878 2.06836 1.88710 1.89154 1.92678 1.87796 1.94147 1.93712 1.84450 1.97346 1.88796 1.94597 1.88588 1.92216 1.96412 1.95859 1.78020 1.94260 1.90649 1.90390 1.99298 1.89011 1.88025 1.87849 1.94179 1.87640 1.99759 1.86468 1.88832 1.95736 1.87583 1.87568 1.98950 1.89571 1.85664 1.88036 1.95486 1.88372 1.99327 1.85833 1.89735 1.94777 1.89223 1.87068 1.97099 1.93356 1.80916 1.94390 1.89043 1.90989 1.90054 1.93219 1.96509 1.88663 1.88827 1.88909 1.90270 1.96174 1.92969 1.89071 1.88563 1.89150 1.93087 1.90129 1.90533 1.90607 1.90758 1.91264 1.91307 1.91117 1.90391 1.91567 1.91044 1.90951 1.94816 1.89061 1.91040 1.93181 1.91875 1.86186 1.94811 1.91069 1.89013 1.92005 1.93108 1.86150 1.93804 1.91521 1.91672 1.91617 1.91715 1.85893 2.02807 1.83028 1.94073 1.89082 1.93548 1.82306 1.96366 1.87580 2.00510 1.85960 1.89922 1.85131 2.09664 2.11200 2.07325 2.10521 2.09897 2.07676 2.10651 2.09543 2.08000 2.09628 2.09325 2.09287 2.09639 2.09209 2.09433 2.08855 2.09735 2.09661 3.02616 -1.04975 0.98546 0.99535 -3.08056 -1.04535 -1.12959 1.07769 3.11290 -2.93014 1.26072 -0.76389 -0.89052 -2.98284 1.27573 1.23467 -0.85765 -2.88227 2.91575 0.73804 -1.27681 0.87903 -1.29869 2.96965 -1.24886 2.85661 0.84176 3.12281 -1.06500 1.02300 -1.06535 1.03003 3.11803 1.02505 3.12042 -1.07476 -0.96466 -3.06109 1.19841 1.16860 -0.92782 -2.95151 -2.98098 1.20578 -0.81791 0.95247 -1.20526 3.06773 -1.19832 2.92713 0.91693 2.97022 0.81249 -1.19771 0.83490 3.02921 -1.20703 2.91036 -1.17852 0.86843 -1.27946 0.91484 2.96180 2.98466 -1.19612 0.89313 0.99556 3.09797 -1.09597 -1.13381 0.96860 3.05785 -3.02490 1.18646 -0.93078 1.04245 -1.02938 3.13657 -1.06091 -3.13274 1.03321 3.02280 0.92628 -1.18994 -1.04154 -3.13805 1.02891 1.06335 -1.03317 3.13380 1.00357 3.10860 -1.10558 3.10240 -1.07576 0.99325 -1.12933 0.97570 3.04470 -0.97984 1.12892 -3.09792 1.14800 -3.02643 -0.97009 -3.07743 -0.96867 1.08767 -1.51389 2.68252 0.72201 2.58056 0.49379 -1.46672 0.47942 -1.60734 2.71533 -1.34443 2.89707 0.84153 0.86497 -1.17672 3.05093 2.95461 0.91292 -1.14261 -0.99201 -3.12321 1.13623 1.10816 -1.02303 -3.04678 -3.13306 1.01893 -1.00482 0.98866 -1.14140 3.11858 3.12846 0.99839 -1.02482 -1.10915 3.04397 1.02076 0.95914 3.08072 -1.16470 3.06644 -1.09516 0.94261 -1.16429 0.95730 2.99506 -0.95692 -3.07795 1.16666 1.16775 -0.95328 -2.99186 -3.06307 1.09909 -0.93949 -0.98703 2.20994 1.06664 -2.01957 3.05768 -0.02853 -3.10355 -0.03476 -0.01611 3.05268 3.10287 0.01540 0.01593 -3.07154 0.00175 3.10093 -3.06795 0.03123 -0.00137 -3.11351 3.08657 -0.02557 0.01302 3.11527 -3.08617 0.01608 -0.01322 -3.11548 3.09888 -0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.001816 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.234805e-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 R60 R61 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 3 4 5 11 6 7 8 12 9 10 24 6 25 26 7 27 28 29 30 31 32 16 17 33 13 34 35 14 36 37 38 39 40 41 42 43 15 44 45 15 46 47 48 49 18 50 51 52 53 54 19 20 21 55 22 56 23 57 23 58 59 1.6221 1.5386 1.5366 1.525 1.5398 1.541 1.6061 1.533 1.5426 1.5427 1.1105 1.5311 1.1011 1.1034 1.535 1.1024 1.1012 1.1001 1.1037 1.1036 1.1011 1.5591 1.541 1.1042 1.5594 1.1068 1.1052 1.5588 1.105 1.1068 1.0998 1.0987 1.0991 1.0984 1.099 1.1013 1.5431 1.1041 1.1084 1.5431 1.1086 1.1041 1.1041 1.1078 1.5292 1.1074 1.1064 1.1027 1.1041 1.1033 1.4215 1.4179 1.414 1.0989 1.415 1.0987 1.4158 1.0951 1.414 1.0947 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A113 A114 A115 A116 A117 A118 A119 A120 3 3 3 4 4 5 6 6 6 7 7 8 1 1 1 9 9 10 1 1 1 6 6 25 1 1 1 7 7 27 2 2 2 4 4 29 2 2 2 5 5 31 2 2 2 16 16 17 3 3 3 13 13 34 3 3 3 14 14 36 1 1 1 38 38 39 2 2 2 41 41 42 9 9 9 15 15 44 10 10 10 15 15 46 13 13 13 14 14 48 8 8 8 18 18 50 8 8 8 52 52 53 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 11 5 11 11 7 8 12 8 12 12 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 16 17 33 17 33 33 13 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 45 44 45 45 15 46 47 46 47 47 14 48 49 48 49 49 18 50 51 50 51 51 52 53 54 53 54 54 19 20 20 21 55 55 22 56 56 23 57 57 23 58 58 22 59 59 108.1228 108.3789 110.4001 107.5984 111.2362 110.986 105.6893 113.0696 108.1766 111.4995 108.0465 110.1256 112.5416 112.2217 102.0007 111.302 109.2278 109.0793 114.1888 108.2966 107.7293 107.6319 111.2552 107.5093 114.4571 106.8404 108.1911 112.1482 107.4761 107.4658 113.9858 108.6225 106.379 107.7358 112.0051 107.9264 114.2115 106.4714 108.7155 111.5965 108.415 107.1777 112.9292 110.7746 103.657 111.3794 108.3165 109.4347 108.8938 110.7075 112.5911 108.0952 108.1901 108.236 109.0154 112.3988 110.5649 108.3287 108.0403 108.3747 110.629 108.9352 109.1672 109.2117 109.2975 109.5849 109.6062 109.5055 109.0814 109.7594 109.4629 109.4097 111.6193 108.3253 109.4583 110.6859 109.936 106.6761 111.6175 109.4757 108.2959 110.0111 110.6436 106.6553 111.0406 109.7356 109.8194 109.7898 109.8445 106.5064 116.1922 104.8731 111.1982 108.3401 110.8954 104.449 112.5052 107.4742 114.8873 106.5505 108.8146 106.0739 120.1267 121.0096 118.7902 120.6182 120.2619 118.9912 120.6931 120.0597 119.1753 120.1085 119.9337 119.9132 120.1133 119.8684 119.9969 119.666 120.1682 120.1274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 1 1 1 10 10 10 24 24 24 1 1 1 9 9 9 24 24 24 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 17 17 17 33 33 33 2 2 2 16 16 16 33 33 33 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 9 9 9 44 44 44 45 45 45 10 10 10 46 46 46 47 47 47 8 8 50 50 51 51 16 16 20 20 16 16 19 19 18 18 55 55 18 18 56 56 19 19 57 57 20 20 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 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 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 10 24 9 10 24 9 10 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 38 39 40 38 39 40 38 39 40 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 16 17 33 16 17 33 16 17 33 41 42 43 41 42 43 41 42 43 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 18 50 51 18 50 51 18 50 51 52 53 54 52 53 54 52 53 54 15 44 45 15 44 45 15 44 45 15 46 47 15 46 47 15 46 47 14 48 49 14 48 49 14 48 49 13 48 49 13 48 49 13 48 49 19 20 19 20 19 20 21 55 21 55 22 56 22 56 23 57 23 57 23 58 23 58 22 59 22 59 21 59 21 173.3788 -60.147 56.4577 57.0216 -176.5042 -59.8994 -64.7278 61.7464 178.3512 -167.8928 72.2223 -43.7791 -51.0298 -170.9146 73.084 70.7298 -49.1551 -165.1564 167.0521 42.2746 -73.1643 50.3565 -74.4211 170.14 -71.5587 163.6638 48.2249 178.9025 -61.0402 58.5916 -61.0601 58.9972 178.629 58.7071 178.7643 -61.6039 -55.2685 -175.3858 68.6645 66.9667 -53.1505 -169.1003 -170.7932 69.0895 -46.8602 54.5581 -69.0692 175.7588 -68.6781 167.6946 52.5227 170.1717 46.5445 -68.6275 47.8481 173.5675 -69.1487 166.7736 -67.507 49.7768 -73.2956 52.4237 169.7076 171.0278 -68.5143 51.194 57.0536 177.5115 -62.7802 -64.9463 55.5116 175.2199 -173.3044 67.9882 -53.3194 59.7291 -58.9782 179.7142 -60.7731 -179.4805 59.212 173.1831 53.0641 -68.1869 -59.676 -179.795 58.954 60.9136 -59.2054 179.5436 57.5084 178.1226 -63.3357 177.7655 -61.6203 56.9214 -64.6947 55.9195 174.4612 -56.1197 64.7011 -177.4866 65.8012 -173.378 -55.5657 -176.302 -55.4812 62.3311 -86.7365 153.6957 41.3679 147.8702 28.3024 -84.0253 27.4735 -92.0943 155.5779 -77.0297 165.9897 48.2129 49.5535 -67.4272 174.796 169.2898 52.3092 -65.4676 -56.84 -178.9495 65.0985 63.4923 -58.6171 -174.5692 -179.5134 58.3771 -57.5749 56.6483 -65.3959 178.6838 179.2469 57.2028 -58.7176 -63.5502 174.4056 58.4853 54.9575 176.518 -66.7283 175.6983 -62.7412 54.0124 -66.7052 54.8553 171.609 -54.8311 -176.3599 66.84 66.9042 -54.6246 -171.4246 -175.5043 62.9669 -53.8332 -56.5315 126.6222 61.141 -115.7053 175.2158 -1.6304 -177.8385 -2.0038 -0.9227 174.9121 177.797 0.9071 0.9094 -175.9805 0.1015 177.6727 -175.7855 1.7856 -0.0746 -178.3905 176.8426 -1.4734 0.7459 178.4972 -176.8258 0.9255 -0.7598 -178.512 177.554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:17,12,11,23,15,21,22,13,14,19,20,9,10,6,7,4,5,16,8,18,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,20.3,22.4,23.4/rA:59N4N4CCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s2;s3;s3;s1;s2;s9;s10;s13s14;s8;s8;s16;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3350616 0.1881067 0.1426709 -10.22363 -10.21924 -10.20401 -10.19909 -10.19868 -10.14342 -10.13449 -10.12924 -10.12847 -10.12627 -10.11084 -10.10734 -10.10522 -10.10184 -10.09876 -10.09567 -10.09565 -10.07956 -1.21019 -1.18285 -1.00995 -1.00301 -0.99891 -0.98012 -0.96704 -0.92639 -0.91680 -0.90459 -0.89946 -0.88565 -0.88438 -0.87696 -0.84706 -0.83005 -0.78980 -0.77534 -0.77128 -0.76660 -0.75245 -0.74309 -0.73412 -0.73015 -0.72729 -0.72131 -0.71196 -0.70229 -0.68106 -0.66611 -0.65762 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0.14269 0.15159 0.15641 0.16132 0.16493 0.17030 0.17452 0.18511 0.19071 0.19128 0.19833 0.20191 0.20984 0.21601 0.22208 0.22632 0.23174 0.23656 0.24598 0.24977 0.25882 0.26417 0.26937 0.27104 0.28440 0.28967 0.29631 0.30993 0.31564 0.32087 0.32853 0.33638 0.34376 0.36988 0.38063 0.39788 0.41168 0.41790 0.44127 0.44809 0.45783 0.46511 0.49078 0.49863 0.52122 0.52582 0.54416 0.54967 0.56324 0.59506 0.60941 0.62734 0.63242 0.65776 0.66703 0.67328 0.69413 0.69897 0.71099 0.72057 0.73694 0.74385 0.74800 0.75862 0.76090 0.77013 0.77871 0.78467 0.79762 0.80618 0.81011 0.81724 0.82494 0.83266 0.84076 0.84708 0.86272 0.87253 0.87471 0.88851 0.89813 0.90594 0.92115 0.93230 0.93420 0.94477 0.94953 0.96815 0.98082 0.98503 0.99478 1.01170 1.01547 1.02854 1.05172 1.06478 1.08190 1.09668 1.10456 1.11751 1.13136 1.15694 1.17754 1.21276 1.21683 1.23304 1.24653 1.29415 1.31875 1.37985 1.42029 22.13203 22.17822 22.25459 22.28582 22.29609 22.32026 22.33698 22.35643 22.35921 22.37781 22.38430 22.38790 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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 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -4.5564 -8.9982 1.2539 10.1637 -76.9309 -77.4938 -112.6191 -12.3726 7.0294 -0.5604 12.0837 11.5208 -23.6046 -12.3726 7.0294 -0.5604 -39.2634 -50.7373 -7.2825 40.4031 11.6825 -6.8067 34.9926 -5.1682 5.3078 24.7437 -5276.1792 -2805.9860 -1185.1488 194.0483 -329.7306 331.8802 -55.4516 -428.3018 -33.1296 -1268.8387 -1003.2733 -668.9028 -20.3091 -96.8252 147.2895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:17,12,11,23,15,21,22,13,14,19,20,9,10,6,7,4,5,16,8,18,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,20.3,22.4,23.4/rA:59N4N4CCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s2;s3;s3;s1;s2;s9;s10;s13s14;s8;s8;s16;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131686 0.1987104 0.1461459 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= 296 296 297 297 297 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 22155 NPrTT= 109402 LenC2= 20027 LenP2D= 61940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.88D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 294 295 296 296 296 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -929.008021974616 -929.089543125542 -0.081521150927 -929.429585014132 -0.340041888590 -929.450553978591 -0.020968964459 -929.457778050798 -0.007224072207 -929.458502529638 -0.000724478840 -929.458585792968 -0.000083263330 -929.458594528266 -0.000008735297 -929.459067007486 -0.000472479220 -929.459075715676 -0.000008708190 -929.459075396883 0.000000318793 -929.459075899026 -0.000000502143 -929.459075908822 -0.000000009796 -929.459075909882 -0.000000001060 -929.459075910002 -0.000000000120 -929.459075910004 -0.000000000001 -929.459075910 16 9.246990858750e+02 -6.427777321424e+03 2.414843672924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79261403e+00 -3.54016352e+00 4.93306567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004529656 -0.003746949 0.000351447 -0.005637270 -0.007300360 0.007433356 -0.000918477 0.002001268 -0.001296874 0.012128566 0.020042920 0.005495203 -0.004957338 -0.004802378 -0.021520656 0.005748387 0.007237321 0.022380401 -0.010824136 -0.018440088 -0.006959082 -0.000098675 0.004294536 -0.010563302 -0.004398111 -0.005255258 -0.003937090 0.001893784 0.003879607 0.006989830 -0.021476421 -0.003826680 0.014744699 0.016530368 -0.019548894 0.006935114 -0.009405886 0.000115665 -0.010618221 -0.001025487 0.012848976 0.004843690 -0.009329354 0.010325187 -0.003222013 0.018954766 -0.001388575 -0.005530104 0.007973028 -0.008039011 -0.016449769 0.002810644 -0.007343208 0.002913493 -0.001052040 0.000136809 -0.003921880 0.002752360 -0.000586219 0.003966800 -0.005040286 0.010935325 -0.009234734 0.004595510 0.003475528 0.014995699 -0.000499966 0.014390042 0.005476335 -0.004016183 -0.004857406 0.006413542 0.000478384 -0.012493747 -0.008912326 -0.008400781 -0.007791840 0.004196898 -0.004952446 -0.000152136 0.009999943 0.011469518 0.004055231 0.009741677 -0.011796332 -0.004712193 -0.010976174 0.003012275 -0.001369936 -0.010275847 0.008414870 0.006956866 -0.001651411 -0.002890919 0.011332758 0.012582700 0.006673643 -0.009180064 0.006458597 0.002130613 0.002808275 -0.000063872 0.000683780 0.001490205 -0.001035333 0.000115633 0.000797213 -0.001894222 0.000192874 -0.000030007 -0.003863941 0.003633643 0.001833256 -0.003639809 0.006747456 -0.002028145 -0.006417598 0.008803977 0.001731924 -0.002066036 -0.004352035 0.007192811 -0.000082924 -0.009025371 0.001591393 -0.002615406 -0.003908948 0.006542330 -0.003345123 0.003856378 -0.000404948 0.002588066 0.001925934 -0.000131724 0.001183519 0.000916273 -0.001799313 -0.000923060 0.001491879 -0.004021998 -0.001703902 0.002533476 -0.003733438 0.001717862 0.001701183 -0.001874882 0.000623899 -0.011424719 -0.002532147 0.002349786 -0.003105356 0.003529064 -0.001988029 0.000214311 0.000624189 0.003445761 -0.002790011 0.002605239 0.004536004 -0.001539801 -0.000950049 -0.002521528 -0.001228153 -0.001322178 -0.006771322 0.001399873 -0.004577639 0.002294036 -0.000177869 0.001087903 -0.000918983 -0.000027749 0.000171726 0.000230198 -0.000012920 0.000207841 0.000032020 0.022380401 0.007099136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.474666907453 -929.474682833186 -0.000015925733 -929.474682423038 0.000000410148 -929.474682987614 -0.000000564576 -929.474683001153 -0.000000013539 -929.474683002967 -0.000000001814 -929.474683003006 -0.000000000039 -929.474683003077 -0.000000000071 -929.474683003 8 9.243978679253e+02 -6.409190739550e+03 2.405831612606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.390204 -14.383747 -10.233908 -10.230878 -10.226144 -10.220112 -10.218937 -10.202742 -10.198694 -10.197737 -10.145922 -10.135708 -10.130919 -10.129365 -10.128259 -10.114167 -10.112235 -10.108421 -10.105898 -10.103092 -10.097505 -10.097363 -10.080790 -1.199485 -1.171589 -1.005226 -0.998807 -0.991995 -0.974977 -0.964145 -0.923500 -0.910790 -0.900894 -0.896347 -0.884310 -0.879257 -0.875272 -0.844744 -0.829081 -0.786470 -0.773614 -0.768612 -0.762217 -0.748467 -0.739820 -0.730050 -0.727448 -0.723506 -0.718523 -0.713430 -0.699237 -0.675189 -0.662831 -0.654272 -0.649649 -0.643971 -0.635856 -0.634107 -0.625284 -0.622986 -0.619503 -0.617880 -0.611902 -0.608582 -0.606193 -0.602903 -0.600770 -0.598566 -0.597950 -0.581723 -0.576353 -0.571887 -0.564029 -0.563142 -0.557193 -0.552447 -0.544901 -0.539598 -0.523347 -0.515755 -0.504260 -0.501371 -0.483815 -0.479323 -0.475855 -0.432544 -0.427866 -0.253533 -0.251512 -0.246302 -0.225543 -0.215449 -0.207523 -0.201017 -0.198712 -0.191606 -0.181297 -0.177018 -0.168213 -0.164647 -0.160702 -0.155818 -0.148737 -0.139560 -0.134901 -0.130316 -0.124904 -0.122118 -0.117386 -0.115318 -0.106555 -0.102137 -0.101583 -0.094387 -0.092744 -0.088373 -0.081106 -0.079563 -0.074364 -0.071048 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0.743126 0.747832 0.749788 0.763265 0.772061 0.782027 0.787723 0.793866 0.799210 0.812935 0.820139 0.826119 0.840816 0.846090 0.856397 0.859433 0.870945 0.878939 0.888011 0.901562 0.905144 0.928440 0.930759 0.933162 0.939952 0.956256 0.966388 0.984335 0.988662 0.990043 1.009183 1.019633 1.029592 1.046593 1.057836 1.073697 1.091462 1.095762 1.116762 1.122781 1.144594 1.169636 1.195767 1.209738 1.232825 1.241696 1.279912 1.312075 1.361737 1.406867 22.127958 22.181248 22.257191 22.285844 22.297248 22.317897 22.336198 22.351221 22.358195 22.376743 22.383665 22.392285 22.401198 22.405801 22.425186 22.433981 22.468206 22.476768 22.478258 22.481863 22.571529 31.200373 31.229625 22.050122 22.049831 15.955967 15.956114 15.955384 15.955469 15.959442 15.959056 15.955440 15.955222 15.955553 15.955380 15.955206 15.956695 15.956698 15.954494 15.954579 15.955682 15.955598 15.955892 15.957854 15.957856 15.957864 1.682461 1.826002 1.432397 1.419857 1.400338 1.452008 1.467242 1.425248 1.421490 1.444039 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2.707853 2.689229 2.650074 2.739959 2.685254 2.738517 2.649308 2.717555 2.813709 2.783227 2.813825 2.710924 2.880248 2.847563 2.742244 3.062158 2.828409 2.965758 2.938578 3.172915 2.978162 2.917611 4.076439 4.228646 57.407046 57.399941 57.404346 57.411318 57.408627 57.402605 57.403044 57.405253 57.407574 57.395516 57.405462 57.413129 57.388923 57.390826 57.377074 57.398733 57.388408 57.380632 57.386440 57.391794 57.381093 80.067899 80.066639 9.243978679253D+02 PT12217.400S 2017-11-19T18:41:23.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 N 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 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.15949 0.83073 0.82559 0.83004 0.98884 1.00334 0.99040 0.15119 0.18255 0.13522 1.15950 0.83076 0.82980 0.80185 0.98741 0.99734 0.99698 0.16805 0.16494 0.16141 1.17452 0.81386 0.73963 0.58689 0.89829 0.75621 0.88218 0.10553 -0.05846 0.02708 1.17430 0.81404 0.72474 0.68172 0.77643 0.91184 0.94328 0.04368 0.09827 0.22494 1.17431 0.81409 0.72613 0.67075 0.94953 0.83953 0.84011 0.21599 0.07810 0.08591 1.17430 0.81397 0.72148 0.71346 0.95837 0.84316 0.82833 0.22115 0.09635 0.08063 1.17432 0.81404 0.72388 0.69412 0.77315 0.91054 0.94209 0.06951 0.09796 0.23558 1.17448 0.81390 0.74022 0.55624 0.84348 0.90700 0.79983 0.04251 0.08692 -0.01107 1.17424 0.81417 0.72020 0.65872 0.86254 0.91137 0.90678 0.09056 0.16547 0.16200 1.17424 0.81417 0.72025 0.65877 0.92883 0.86961 0.88239 0.18463 0.09320 0.13657 1.17422 0.81421 0.72906 0.73996 0.88031 0.94392 0.86622 0.14454 0.19474 0.14370 1.17424 0.81421 0.73150 0.72735 0.93749 0.81230 0.93242 0.18700 0.10057 0.17614 1.17426 0.81423 0.72112 0.64665 0.92635 0.84578 0.89509 0.21785 0.06208 0.12321 1.17427 0.81423 0.72114 0.64658 0.89208 0.86938 0.90569 0.12152 0.11707 0.16580 1.17425 0.81430 0.72133 0.62720 0.88482 0.90002 0.89056 0.11593 0.14418 0.13985 1.17419 0.81406 0.71337 0.75907 0.86392 0.89965 0.93566 0.11771 0.10796 0.28840 1.17415 0.81430 0.71866 0.74715 0.93864 0.90622 0.90150 0.21051 0.18034 0.17699 1.17432 0.81392 0.75147 0.36489 0.80635 0.89261 0.91531 0.15158 -0.18580 -0.22190 1.17431 0.81400 0.74669 0.54447 0.80009 0.92454 0.92158 0.27153 0.04177 0.21152 1.17434 0.81401 0.74899 0.55883 0.79250 0.93936 0.90648 0.22457 0.17639 0.14649 1.17440 0.81408 0.75683 0.53828 0.76096 0.93272 0.92190 0.21266 0.07818 0.04856 1.17441 0.81408 0.75865 0.53897 0.75825 0.91497 0.93901 0.20456 -0.03246 0.14601 1.17440 0.81411 0.75794 0.54818 0.75860 0.95492 0.90084 0.18720 0.12869 0.00567 0.50618 0.23431 0.49514 0.19592 0.49627 0.18858 0.50328 0.20258 0.49524 0.19555 0.48985 0.17226 0.50339 0.20248 0.50236 0.19606 0.49489 0.20683 0.51173 0.22448 0.51055 0.25984 0.51696 0.25364 0.51628 0.25121 0.51069 0.26089 0.50977 0.23440 0.50038 0.20241 0.50074 0.20413 0.50130 0.20313 0.50136 0.22022 0.50262 0.22314 0.50738 0.23717 0.51139 0.26573 0.51151 0.26675 0.50754 0.23809 0.50756 0.23557 0.51074 0.26375 0.49441 0.21304 0.50950 0.24910 0.50693 0.22329 0.49838 0.21077 0.51473 0.25640 0.52045 0.21969 0.51733 0.21175 0.51352 0.22466 0.51173 0.22095 0.51112 0.21643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.097387 -0.098045 0.074265 -0.393240 -0.394465 -0.451220 -0.435191 0.046510 -0.466059 -0.462657 -0.630873 -0.593211 -0.426615 -0.427738 -0.412428 -0.673989 -0.768461 0.537250 -0.450521 -0.481960 -0.238585 -0.216439 -0.230560 0.259509 0.308935 0.315143 0.294139 0.309210 0.337885 0.294127 0.301578 0.298284 0.263795 0.229616 0.229399 0.232511 0.228428 0.255830 0.297210 0.295132 0.295570 0.278416 0.274243 0.255449 0.222881 0.221745 0.254370 0.256866 0.225514 0.292551 0.241399 0.269784 0.290846 0.228867 0.259857 0.270925 0.261821 0.267328 0.272454 2.00000 -10.22011 -10.21894 -10.20274 -10.19869 -10.19774 -10.14592 -10.13571 -10.13092 -10.12936 -10.12826 -10.11417 -10.11223 -10.10842 -10.10590 -10.10309 -10.09751 -10.09736 -10.08079 -1.19948 -1.17159 -1.00523 -0.99881 -0.99200 -0.97498 -0.96415 -0.92350 -0.91079 -0.90089 -0.89635 -0.88431 -0.87926 -0.87527 -0.84474 -0.82908 -0.78647 -0.77361 -0.76861 -0.76222 -0.74847 -0.73982 -0.73005 -0.72745 -0.72351 -0.71852 -0.71343 -0.69924 -0.67519 -0.66283 -0.65427 -0.64965 -0.64397 -0.63586 -0.63411 -0.62528 -0.62299 -0.61950 -0.61788 -0.61190 -0.60858 -0.60619 -0.60290 -0.60077 -0.59857 -0.59795 -0.58172 -0.57635 -0.57189 -0.56403 -0.56314 -0.55719 -0.55245 -0.54490 -0.53960 -0.52335 -0.51575 -0.50426 -0.50137 -0.48382 -0.47932 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0.37719 0.39213 0.40756 0.41406 0.42593 0.43922 0.45306 0.46172 0.48633 0.50550 0.50712 0.52475 0.53981 0.54502 0.56888 0.58438 0.60306 0.62094 0.63303 0.65877 0.66115 0.67347 0.69193 0.70146 0.70870 0.71517 0.72996 0.74313 0.74783 0.74979 0.76326 0.77206 0.78203 0.78772 0.79387 0.79921 0.81293 0.82014 0.82612 0.84082 0.84609 0.85640 0.85943 0.87094 0.87894 0.88801 0.90156 0.90514 0.92844 0.93076 0.93316 0.93995 0.95626 0.96639 0.98433 0.98866 0.99004 1.00918 1.01963 1.02959 1.04659 1.05784 1.07370 1.09146 1.09576 1.11676 1.12278 1.14459 1.16964 1.19577 1.20974 1.23283 1.24170 1.27991 1.31207 1.36174 1.40687 22.12796 22.18125 22.25719 22.28584 22.29725 22.31790 22.33620 22.35122 22.35819 22.37674 22.38366 22.39228 22.40120 22.40580 22.42519 22.43398 22.46821 22.47677 22.47826 22.48186 22.57153 31.20037 31.22963 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 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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 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 N 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 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.15953 0.83071 0.82590 0.83568 0.98029 0.99817 0.98336 0.16314 0.20044 0.14202 1.15954 0.83074 0.82980 0.81376 0.97828 0.99213 0.98982 0.17903 0.17762 0.17804 1.17457 0.81384 0.74115 0.59368 0.91425 0.72670 0.87889 0.11030 -0.04873 0.02269 1.17430 0.81401 0.73017 0.66610 0.77428 0.91514 0.95050 0.04949 0.09202 0.22240 1.17430 0.81407 0.73101 0.65687 0.95536 0.85010 0.83228 0.21623 0.08492 0.08236 1.17431 0.81396 0.72741 0.69377 0.96129 0.86039 0.81342 0.20863 0.10601 0.06791 1.17432 0.81401 0.72887 0.67596 0.76538 0.91374 0.95346 0.06255 0.10154 0.22972 1.17454 0.81387 0.74127 0.57530 0.83842 0.89296 0.79556 0.05136 0.07959 0.01655 1.17426 0.81418 0.72039 0.66680 0.86519 0.90983 0.89737 0.10120 0.15955 0.16230 1.17426 0.81418 0.72060 0.66641 0.93205 0.86015 0.88060 0.18897 0.09080 0.13794 1.17425 0.81416 0.73515 0.73578 0.86758 0.94382 0.87285 0.13070 0.17768 0.14368 1.17428 0.81416 0.73793 0.72520 0.94338 0.78808 0.94346 0.17665 0.08640 0.16342 1.17429 0.81423 0.72255 0.64967 0.93239 0.83217 0.89193 0.21864 0.05520 0.12201 1.17429 0.81422 0.72243 0.65010 0.89570 0.85788 0.90292 0.12849 0.11300 0.15619 1.17426 0.81430 0.72213 0.63231 0.88366 0.90273 0.88297 0.11852 0.14503 0.12561 1.17423 0.81407 0.71614 0.74916 0.86553 0.88338 0.93809 0.11847 0.10752 0.28789 1.17418 0.81431 0.72040 0.74744 0.93220 0.90468 0.89687 0.20857 0.17715 0.16765 1.17437 0.81398 0.74974 0.39156 0.79698 0.87929 0.91441 0.18792 -0.16678 -0.25961 1.17436 0.81403 0.74680 0.56645 0.78563 0.91509 0.92023 0.26710 0.05123 0.19239 1.17438 0.81404 0.74907 0.57524 0.78288 0.92823 0.90610 0.23409 0.15114 0.14112 1.17443 0.81411 0.75735 0.54507 0.75167 0.92034 0.92604 0.22516 0.05996 0.05918 1.17443 0.81411 0.75845 0.54905 0.74929 0.90516 0.94301 0.21079 -0.01384 0.13319 1.17444 0.81414 0.75852 0.55852 0.74788 0.95024 0.89830 0.20210 0.13553 -0.01012 0.51328 0.23876 0.50546 0.18875 0.50457 0.17887 0.51051 0.19503 0.50558 0.18619 0.50387 0.16691 0.51059 0.20380 0.50952 0.19861 0.50565 0.19382 0.52042 0.21779 0.51116 0.25867 0.51673 0.25351 0.51591 0.25300 0.51136 0.25924 0.51130 0.24204 0.50628 0.20023 0.50613 0.20350 0.50650 0.19913 0.50625 0.21463 0.50673 0.23400 0.51025 0.23331 0.51159 0.27368 0.51151 0.27425 0.51038 0.23469 0.51041 0.23226 0.51118 0.26771 0.50272 0.20493 0.51061 0.24954 0.50687 0.22310 0.50181 0.21446 0.51043 0.26052 0.51510 0.23905 0.51377 0.23121 0.51206 0.22670 0.51120 0.22265 0.51070 0.21842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119253 -0.128756 0.072664 -0.388398 -0.397493 -0.427108 -0.419566 0.020578 -0.471063 -0.465959 -0.595636 -0.552969 -0.413086 -0.415226 -0.401497 -0.654463 -0.743453 0.518125 -0.433318 -0.456294 -0.233311 -0.223649 -0.229543 0.247966 0.305796 0.316562 0.294461 0.308233 0.329222 0.285617 0.291877 0.300531 0.261794 0.230169 0.229758 0.231090 0.229398 0.246660 0.293482 0.290372 0.294364 0.279122 0.259273 0.256439 0.214730 0.214244 0.254937 0.257332 0.221110 0.292350 0.239854 0.270028 0.283721 0.229046 0.245843 0.255016 0.261235 0.266157 0.270883 2.00000 -1.83441188e+00 -3.75455010e+00 5.24838655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6626 -9.5431 1.3340 10.7047 -80.3928 -72.4627 -112.5345 -12.9102 4.3890 -0.9877 8.0705 16.0007 -24.0712 -12.9102 4.3890 -0.9877 -30.5920 -61.3595 -4.6208 40.8295 1.8279 -10.0013 34.5670 -5.7002 5.4649 23.7381 -4902.6044 -3039.5886 -1153.7940 201.9754 -255.3026 328.4245 -35.6803 -315.6989 -14.0194 -1259.9441 -945.0245 -713.6779 -20.6675 -65.4848 147.6881 0 -929.474683 4.362E-9 1.475E-5 6.0002498,11.8961044,-17.8963542,-9.5984176,3.2631327,-0.7343026 C01 [X(C21H36N2)] -0.9493462 -3.4780624 0.3899775 @ 0.000017708 -0.000041686 0.000039682 0.000078902 -0.000009616 -0.000034888 -0.000018237 0.000063560 -0.000024006 0.000008579 -0.000018398 -0.000008464 0.000014329 -0.000004452 -0.000031441 -0.000037081 0.000017726 0.000022550 -0.000055196 -0.000002598 -0.000022442 -0.000027824 -0.000045526 0.000011122 -0.000003251 -0.000015077 0.000000532 0.000008880 -0.000000950 0.000011955 -0.000000994 0.000016741 -0.000018619 -0.000014285 0.000000624 -0.000017372 0.000006426 0.000018215 0.000001210 0.000001611 0.000002799 0.000013682 -0.000008731 0.000005988 0.000010601 0.000011261 -0.000004473 0.000013516 0.000021116 0.000012059 -0.000014411 -0.000009513 0.000003088 0.000016433 0.000000985 0.000003153 0.000015037 0.000015700 -0.000013814 -0.000005765 0.000004670 0.000004686 0.000006356 -0.000004746 0.000001448 0.000005554 -0.000002034 -0.000005654 0.000021458 0.000008918 -0.000005421 0.000007392 -0.000004970 -0.000004345 0.000013402 0.000000181 0.000001928 0.000000282 0.000005728 0.000011593 0.000001037 -0.000000090 0.000003526 -0.000010563 0.000005062 -0.000012013 -0.000012744 -0.000002245 -0.000009495 -0.000010728 -0.000004102 0.000000120 -0.000010882 0.000003182 0.000014388 0.000000149 -0.000006863 0.000012098 -0.000013420 0.000002028 0.000004876 0.000001212 0.000002175 0.000008494 -0.000003544 -0.000003689 -0.000005279 0.000006024 -0.000002209 -0.000005582 0.000004539 -0.000005196 -0.000007378 -0.000003028 -0.000001770 -0.000012202 -0.000002735 0.000001799 -0.000006013 -0.000004879 -0.000004528 -0.000002640 -0.000002284 -0.000003625 -0.000004953 -0.000008304 0.000003968 -0.000014428 -0.000011819 0.000000092 0.000010470 0.000004247 -0.000000294 0.000010277 0.000009146 0.000000517 0.000001992 0.000013619 -0.000000159 -0.000001663 0.000013874 0.000006501 0.000007702 0.000009892 0.000006795 0.000003562 0.000005082 -0.000005786 0.000003922 -0.000011542 -0.000010265 -0.000001051 -0.000008908 0.000001002 0.000009107 -0.000021226 0.000001493 0.000001364 -0.000004349 -0.000000343 0.000014398 -0.000014932 0.000003388 0.000008089 0.000003956 -0.000011732 -0.000010253 0.000001239 0.000001920 0.000004871 0.000016740 -0.000000404 -0.000012224 0.000012528 0.000005246 -0.000005680 0.000019249 280.23809999999986 AuxInfo=1/0/N:17,12,11,23,15,21,22,13,14,19,20,9,10,6,7,4,5,16,8,18,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,20.3,22.4,23.4/rA:59N4N4CCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s2;s3;s3;s1;s2;s9;s10;s13s14;s8;s8;s16;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000211437 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H36N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.23809999999986 2 1 AuxInfo=1/0/N:17,12,11,23,15,21,22,13,14,19,20,9,10,6,7,4,5,16,8,18,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,20.3,22.4,23.4/rA:59N4N4CCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s2;s3;s3;s1;s2;s9;s10;s13s14;s8;s8;s16;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17853.inp" -scrdir="/scratch/" chk=000211437-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 000211437 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000857 0.000160 0.071811 0.022505 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.800514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.4866530945 302 696 302 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 59 59 59 1.00e+00 60 F C21H36N2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:17,12,11,23,15,21,22,13,14,19,20,9,10,6,7,4,5,16,8,18,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:4.3,6.3,7.3,10.3,11.3,20.3,22.4,23.4/rA:59N4N4CCCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s2;s3;s3;s1;s2;s9;s10;s13s14;s8;s8;s16;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131687 0.1987104 0.1461459 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= 22155 NPrTT= 109402 LenC2= 20027 LenP2D= 61940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.88D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 294 295 295 296 296 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -929.026832077158 -929.094709629166 -0.067877552008 -929.442375045275 -0.347665416109 -929.464842660594 -0.022467615319 -929.472975610763 -0.008132950169 -929.473912880742 -0.000937269980 -929.474000301604 -0.000087420862 -929.474010097963 -0.000009796359 -929.474471860984 -0.000461763021 -929.474480088417 -0.000008227433 -929.474479417043 0.000000671374 -929.474480351668 -0.000000934625 -929.474480357090 -0.000000005422 -929.474480357638 -0.000000000548 -929.474480357652 -0.000000000014 -929.474480357714 -0.000000000062 -929.474480358 16 9.243984992979e+02 -6.409191274935e+03 2.405831642185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296416 IEndB= 296416 NGot= 939524096 MDV= 939335827 LenX= 939335827 LenY= 939244182 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523200 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= 810000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 2.63D+02 5.53D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.36D+01 1.79D+00. 177 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 7.46D-02 3.04D-02. 177 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.11D-05 2.85D-04. 69 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 6.87D-10 1.60D-06. 3 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.08D-14 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 780 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.683 23.221 235.472 11.020 -9.621 196.598 358.245 45.714 393.572 32.852 -20.528 381.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11652.800S 2017-11-19T19:53:50.000+01:00 -14.39021 -14.38378 -10.23391 -10.23087 -10.22614 -10.22011 -10.21895 -10.20274 -10.19871 -10.19775 -10.14591 -10.13571 -10.13091 -10.12935 -10.12824 -10.11417 -10.11222 -10.10843 -10.10589 -10.10309 -10.09749 -10.09734 -10.08077 -1.19949 -1.17161 -1.00523 -0.99881 -0.99198 -0.97497 -0.96415 -0.92351 -0.91079 -0.90090 -0.89635 -0.88431 -0.87925 -0.87528 -0.84474 -0.82909 -0.78647 -0.77362 -0.76861 -0.76221 -0.74846 -0.73982 -0.73006 -0.72745 -0.72351 -0.71852 -0.71342 -0.69924 -0.67519 -0.66282 -0.65428 -0.64965 -0.64398 -0.63585 -0.63411 -0.62528 -0.62299 -0.61951 -0.61788 -0.61190 -0.60858 -0.60619 -0.60291 -0.60077 -0.59857 -0.59795 -0.58172 -0.57635 -0.57189 -0.56403 -0.56313 -0.55719 -0.55245 -0.54490 -0.53960 -0.52334 -0.51575 -0.50426 -0.50137 -0.48381 -0.47932 -0.47585 -0.43255 -0.42786 -0.25352 -0.25150 -0.24630 -0.22554 -0.21545 -0.20753 -0.20102 -0.19871 -0.19160 -0.18132 -0.17702 -0.16822 -0.16466 -0.16071 -0.15581 -0.14875 -0.13956 -0.13490 -0.13031 -0.12490 -0.12211 -0.11739 -0.11532 -0.10655 -0.10214 -0.10159 -0.09440 -0.09274 -0.08837 -0.08109 -0.07957 -0.07437 -0.07105 -0.06812 -0.06717 -0.06276 -0.05658 -0.05208 -0.04792 -0.04394 -0.04222 -0.03909 -0.03446 -0.02931 -0.02594 -0.02036 -0.01732 -0.01381 -0.00915 -0.00534 -0.00142 0.00119 0.00747 0.01182 0.01535 0.01947 0.02515 0.02985 0.03410 0.03932 0.04334 0.04768 0.05158 0.05279 0.06086 0.06412 0.06962 0.07103 0.08053 0.08482 0.08784 0.08999 0.09354 0.10064 0.10751 0.10961 0.11323 0.11598 0.12349 0.12967 0.13114 0.14021 0.14738 0.15004 0.15546 0.15835 0.16573 0.17125 0.17626 0.18525 0.18621 0.19660 0.20214 0.20372 0.20813 0.21406 0.21960 0.22129 0.22655 0.23682 0.24937 0.25183 0.25509 0.26520 0.26858 0.27178 0.28346 0.28419 0.29764 0.30577 0.31269 0.31753 0.32748 0.33562 0.36152 0.37722 0.39214 0.40760 0.41407 0.42594 0.43923 0.45306 0.46170 0.48633 0.50548 0.50713 0.52476 0.53984 0.54503 0.56888 0.58438 0.60306 0.62093 0.63303 0.65873 0.66117 0.67346 0.69194 0.70146 0.70867 0.71517 0.72995 0.74312 0.74783 0.74980 0.76327 0.77206 0.78204 0.78772 0.79386 0.79922 0.81293 0.82011 0.82612 0.84081 0.84609 0.85641 0.85944 0.87093 0.87894 0.88802 0.90157 0.90515 0.92846 0.93077 0.93316 0.93993 0.95625 0.96639 0.98435 0.98865 0.99003 1.00917 1.01964 1.02959 1.04659 1.05783 1.07369 1.09146 1.09576 1.11678 1.12279 1.14459 1.16962 1.19578 1.20976 1.23283 1.24170 1.27991 1.31208 1.36170 1.40688 22.12796 22.18125 22.25719 22.28585 22.29725 22.31789 22.33619 22.35122 22.35820 22.37674 22.38367 22.39230 22.40120 22.40580 22.42520 22.43398 22.46821 22.47678 22.47827 22.48187 22.57153 31.20036 31.22959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119870 -0.128718 0.073291 -0.388037 -0.396772 -0.427076 -0.419866 0.020444 -0.471214 -0.465821 -0.595646 -0.553056 -0.413108 -0.415304 -0.401650 -0.654156 -0.743623 0.518365 -0.433512 -0.456406 -0.233443 -0.223585 -0.229599 0.247881 0.305749 0.316544 0.294347 0.308121 0.329190 0.285573 0.291901 0.300574 0.261849 0.230169 0.229793 0.231001 0.229305 0.246658 0.293496 0.290424 0.294404 0.279142 0.259298 0.256427 0.214687 0.214210 0.254944 0.257368 0.221128 0.292262 0.239778 0.270047 0.283725 0.229060 0.245916 0.255020 0.261325 0.266123 0.270924 2.00000 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 N N C C C C C C C C C C C C C C C C C C C C C -0.119870 -0.128718 0.321172 0.234256 0.205696 0.187687 0.172609 0.282292 -0.011252 -0.005515 0.234932 0.279788 0.058006 0.053849 0.076846 -0.122115 0.039209 0.518365 -0.187596 -0.201386 0.027883 0.042538 0.041325 2.00000 -6.20378031e-01 -3.47307713e+00 -8.40168161e-01 2.33682884e+02 2.32206985e+01 2.35472339e+02 1.10201377e+01 -9.62116464e+00 1.96598307e+02 -14.7312 0.0003 0.0004 0.0007 4.4386 8.2025 25.7408 37.9703 51.9261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6238 36.9765 51.7405 59.8922 67.7101 109.7865 114.3327 124.2686 151.7237 190.3744 191.4378 212.2152 213.6670 226.1630 234.0238 259.5053 287.1136 297.4964 303.4671 317.6431 322.7890 328.8575 352.3745 366.2490 389.4996 403.4346 407.0694 421.7971 431.2107 445.4488 451.8681 481.7562 492.3298 496.4477 511.4357 539.9145 580.8681 616.4791 626.1678 644.7494 705.6940 709.6999 754.3594 766.2708 780.5973 783.4540 793.3140 807.0411 809.2556 843.4037 857.0690 863.8791 883.3019 887.5363 890.9944 900.0209 923.3281 927.3703 934.6486 943.6389 984.5349 986.7658 989.1802 991.5874 1010.0118 1010.7371 1015.5917 1025.5705 1033.8782 1038.3818 1055.7244 1063.5230 1079.5202 1081.2777 1082.5123 1084.7900 1108.3734 1111.7119 1122.7942 1134.9370 1165.0528 1169.4206 1176.5783 1181.7584 1184.3767 1193.2539 1198.9287 1209.8280 1222.3561 1244.3043 1246.7712 1261.4718 1263.9735 1282.1090 1288.4623 1296.2421 1306.5754 1313.3227 1318.2185 1321.7758 1326.8283 1334.3835 1341.5411 1342.7513 1350.5315 1355.2814 1362.6436 1367.9860 1373.6132 1380.2173 1381.1601 1406.4431 1414.4331 1428.5072 1438.0841 1443.0329 1450.1813 1452.5119 1456.4594 1461.9162 1464.7759 1467.8637 1468.8880 1470.6608 1474.7662 1475.7786 1479.1812 1481.3843 1483.6851 1486.0505 1489.0273 1493.9212 1496.7787 1589.5293 1606.0548 2981.6559 2988.2760 2989.1020 2994.9465 2996.4895 2997.8302 2998.4193 3005.4888 3026.6162 3034.4013 3036.9433 3039.2385 3040.8082 3043.6808 3046.2996 3051.6802 3060.1975 3064.8111 3067.2895 3069.2619 3076.7643 3094.0222 3101.9000 3104.5046 3107.2453 3108.2033 3111.7332 3112.9419 3118.8085 3145.0497 3150.5580 3150.7434 3160.3090 3160.4489 3163.7631 3178.5531 4.4868 3.6900 2.8563 3.9853 3.5144 2.8971 3.1156 2.9404 2.3920 1.2992 2.1087 1.8866 3.1063 1.3439 3.2851 1.3161 2.6579 2.3994 2.7391 2.2861 2.0296 2.1044 2.2851 2.2153 1.9723 2.7531 2.5367 2.9808 2.3986 2.5919 3.0468 2.2600 2.9164 1.8407 3.0941 3.0308 3.8278 6.0871 2.7126 2.8581 3.1345 2.3815 1.4898 3.2715 1.7219 2.7362 1.4474 2.8158 2.9677 2.0958 1.8421 1.4437 2.0244 2.0999 2.0489 1.5282 2.0254 2.5793 1.4392 2.3028 1.7495 2.0555 2.2864 2.3426 1.8719 2.0036 1.3746 2.2771 2.2512 2.2933 1.5056 2.2309 1.9159 1.6597 1.7277 1.6974 1.6924 1.7977 1.9920 1.5936 2.0722 1.9753 1.6388 1.9025 1.0805 1.1161 1.6352 1.4368 1.7572 1.2638 1.2778 1.3246 1.2982 1.2211 1.1612 1.3030 1.2191 1.2522 1.2279 1.3243 1.3047 1.3068 1.3622 1.3461 1.3411 1.4393 1.3147 1.3383 1.3333 5.3159 1.2794 1.2659 1.1905 1.1646 1.2976 1.7065 1.0694 1.0884 1.0908 1.0878 1.0662 1.0805 1.0856 1.0791 1.0791 1.0844 1.0802 1.0513 2.1081 1.0698 1.0743 1.0668 1.0522 5.8468 5.9938 1.0842 1.0693 1.0665 1.0584 1.0621 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