Gaussian 09 GINC-KIMIK2066 CBGUSER 000037629 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 406.2104999999997 0 1 AuxInfo=1/0/N:20,21,15,16,10,11,23,26,19,7,8,24,14,22,5,18,25,13,17,9,6,12,1,4,3,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:54BrSONCCCCC3CCC3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s2s9;s12;s9;s10;s11;s13;s14s17;s13;s15;s16;s17;s18;s2s19;s1s22;s23s25;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s15;s16;s16;s3;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19443.inp" -scrdir="/scratch/" chk=000037629.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037629 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 79 32 16 14 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 78.9183361 31.9720718 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 26 25 12 24 6 43 5 7 8 6 27 28 9 29 10 30 31 11 32 33 12 14 15 34 35 16 36 37 13 17 19 18 38 20 39 40 21 41 42 18 22 23 24 44 45 46 47 48 49 50 25 51 26 52 53 26 54 1.8904 1.725 1.7008 1.432 0.9723 1.4611 1.463 1.463 1.5394 1.0979 1.0944 1.4973 1.0907 1.5277 1.0977 1.0932 1.5278 1.0977 1.0923 1.4065 1.3948 1.5291 1.0971 1.0942 1.5291 1.0972 1.0939 1.3995 1.4354 1.4424 1.3947 1.0891 1.5204 1.0963 1.0962 1.5203 1.0963 1.0963 1.4176 1.4117 1.4042 1.3741 1.0828 1.0945 1.0946 1.0947 1.0945 1.0947 1.0947 1.3951 1.0877 1.3951 1.0882 1.0809 1.3915 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 5 5 7 4 4 4 6 6 27 3 3 3 5 5 9 4 4 4 10 10 30 4 4 4 11 11 32 6 6 12 7 7 7 15 15 34 8 8 8 16 16 36 2 2 9 12 12 17 9 9 18 10 10 10 20 20 39 11 11 11 21 21 41 13 13 18 14 14 17 13 13 24 15 15 15 45 45 46 16 16 16 48 48 49 17 17 25 18 18 26 2 2 19 1 1 22 23 23 25 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 26 26 26 24 43 7 8 8 6 27 28 27 28 28 5 9 29 9 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 14 14 15 34 35 34 35 35 16 36 37 36 37 37 9 13 13 17 19 19 18 38 38 20 39 40 39 40 40 21 41 42 41 42 42 18 22 22 17 23 23 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 51 51 26 52 52 19 53 53 22 26 26 25 54 54 92.493 107.5297 110.5019 110.5017 110.4058 111.3748 111.4753 110.3566 110.2869 105.0581 108.0472 109.5905 108.8311 105.9778 112.0472 113.2782 106.8478 110.3219 111.4853 111.5914 110.1043 105.1877 107.9419 110.3199 111.4714 112.1171 110.3348 104.5181 107.8392 122.7027 118.1056 119.1916 111.1802 110.4131 111.9006 109.8099 105.5068 107.8675 111.1836 110.3118 111.9439 109.7518 105.7751 107.7196 126.2689 111.8621 121.8691 118.0952 110.3128 131.592 121.1748 120.2059 118.6102 111.5067 109.9649 109.86 109.0731 109.1137 107.2184 111.5103 109.9504 109.8777 109.0799 109.1032 107.2148 119.9879 120.9491 119.063 119.6814 121.0015 119.317 113.4071 124.5288 122.064 110.2415 111.0718 110.9942 108.0399 108.0713 108.3132 110.2448 111.0632 111.0007 108.0414 108.0658 108.316 120.6362 120.2942 119.0697 120.7782 120.5825 118.6393 111.9251 120.6123 127.4626 119.9891 119.9057 120.1052 120.1003 118.972 120.9276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 43 43 43 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 27 27 27 28 28 28 3 3 5 5 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 14 14 6 6 12 12 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 2 2 9 9 12 12 19 19 12 12 17 17 9 9 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 13 13 22 22 13 13 18 18 14 14 17 17 13 13 44 44 17 17 51 51 18 18 52 52 1 1 22 22 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 12 12 24 24 6 6 6 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 19 53 5 9 29 6 27 28 6 27 28 10 30 31 10 30 31 11 32 33 11 32 33 3 9 29 3 9 29 3 9 29 12 14 12 14 12 14 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 2 13 2 13 18 38 18 38 20 39 40 20 39 40 20 39 40 21 41 42 21 41 42 21 41 42 17 19 17 19 18 22 18 22 24 44 24 44 17 23 17 23 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 14 23 14 23 25 51 25 51 26 52 26 52 2 53 2 53 1 26 1 26 25 54 25 54 23 54 23 54 -179.9789 0.0188 -0.0299 179.9958 -55.2164 -178.0595 67.3473 178.898 55.2502 -64.8199 56.4025 -67.2453 172.6847 57.4507 -65.2119 174.0034 -179.9977 57.3397 -63.4451 -177.4472 59.6064 -61.404 60.0012 -62.9452 176.0444 59.1843 -179.9 -58.9267 -176.4953 -55.5797 65.3936 -60.2968 60.6188 -178.4079 -146.3522 33.6115 92.2942 -87.7422 -32.3263 147.6373 179.1343 56.9931 -63.169 -57.3975 -179.5386 60.2992 58.6602 -63.4809 176.3569 179.1311 57.1313 -62.8037 -57.261 -179.2608 60.8042 58.4259 -63.574 176.4911 -0.0518 179.9507 179.985 -0.0125 -179.9536 1.1572 0.0114 -178.8778 178.5439 57.4238 -60.356 -58.9657 179.9142 62.1344 57.0347 -64.0854 178.1348 178.5547 57.4334 -60.344 -59.1207 179.758 61.9806 56.8225 -64.2988 177.9238 -179.9979 -0.0033 0.0 179.9945 0.0138 179.994 -179.9794 0.0008 -0.0193 -179.9918 179.9743 0.0018 0.0023 -179.9733 178.9088 -1.0668 179.6209 -60.6567 59.9093 -58.7406 60.9817 -178.4522 58.0867 177.8091 -61.6249 179.6421 -60.6372 59.931 -58.7307 60.99 -178.4418 58.0904 177.8111 -61.6207 -0.0151 179.961 -179.9956 -0.0196 -179.9736 0.0227 0.0067 -179.9969 179.9916 -0.0169 0.0159 -179.9926 0.0336 -179.9944 -179.9932 -0.0212 -179.9853 0.0103 0.0183 -179.9861 0.0011 179.9898 -179.9905 -0.0019 179.9813 -0.0072 -0.0143 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23220 NPrTT= 114617 LenC2= 19091 LenP2D= 56834. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 2.11D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00268 0.00350 0.00389 0.00425 0.00490 0.00499 0.00690 0.00771 0.00892 0.00969 0.01542 0.01673 0.01766 0.01813 0.01851 0.01917 0.01978 0.01996 0.02023 0.02046 0.02074 0.02091 0.02101 0.02160 0.02164 0.02170 0.02182 0.02239 0.02307 0.03275 0.03576 0.03584 0.03590 0.03637 0.04168 0.04496 0.04821 0.04859 0.04878 0.04886 0.05044 0.05191 0.05510 0.05549 0.05557 0.05584 0.05615 0.05617 0.05878 0.06341 0.08124 0.08288 0.08352 0.08376 0.08415 0.08919 0.09560 0.09656 0.12108 0.12178 0.12240 0.12273 0.12836 0.12986 0.13327 0.14379 0.15778 0.15959 0.15991 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16016 0.16046 0.16748 0.18343 0.18674 0.18980 0.20344 0.21303 0.21705 0.21900 0.21934 0.22130 0.22236 0.22471 0.22885 0.23191 0.23616 0.24186 0.24735 0.24809 0.24895 0.24977 0.25086 0.25469 0.26209 0.27362 0.29510 0.29707 0.29842 0.30189 0.30339 0.30837 0.32696 0.33251 0.33583 0.33923 0.33967 0.33990 0.34018 0.34093 0.34098 0.34101 0.34132 0.34261 0.34273 0.34283 0.34286 0.34297 0.34316 0.34363 0.34411 0.34453 0.34585 0.34711 0.34818 0.34924 0.35016 0.35086 0.35162 0.35661 0.35764 0.35894 0.37157 0.37957 0.38292 0.38873 0.38941 0.40998 0.41123 0.42087 0.43548 0.44014 0.45468 0.45638 0.46053 0.46441 0.46457 0.47103 0.49166 0.51651 RFO step: Lambda=-5.54346725D-08. 1 2 0.00129722 0.00000075 0.00000035 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 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 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 3.71800 3.43223 3.41056 2.74848 1.92420 2.81479 2.82176 2.82355 2.97126 2.09865 2.08506 2.87055 2.10808 2.91492 2.11020 2.08927 2.91537 2.11064 2.09164 2.70003 2.63607 2.92209 2.09376 2.09459 2.92204 2.09336 2.09474 2.68237 2.73074 2.74009 2.71512 2.06844 2.91729 2.09635 2.09654 2.91763 2.09640 2.09583 2.73494 2.70436 2.70622 2.60337 2.06411 2.08874 2.09046 2.09020 2.08864 2.09068 2.09018 2.63528 2.06602 2.64180 2.07084 2.05714 2.69122 2.06581 1.56594 1.77313 1.98253 1.96701 1.98333 1.88765 1.96866 1.89483 1.93691 1.88614 1.88762 1.86586 1.93096 1.91945 1.95393 1.89517 1.89806 1.97667 1.93448 1.87890 1.91475 1.89436 1.86024 1.98004 1.93074 1.87917 1.91628 1.89290 1.86006 2.11832 2.11557 2.04922 1.95874 1.89883 1.92564 1.91843 1.90329 1.85614 1.95852 1.89873 1.92434 1.91800 1.90140 1.86032 2.19172 1.94047 2.15090 2.07818 1.96622 2.23874 2.12983 2.05278 2.10041 1.96551 1.90855 1.90917 1.91065 1.91123 1.85548 1.96521 1.90861 1.90811 1.91132 1.91137 1.85601 2.06013 2.13991 2.08313 2.09795 2.11311 2.07212 1.98702 2.16429 2.13186 1.94505 1.93689 1.93756 1.88151 1.88222 1.87790 1.94499 1.93676 1.93761 1.88152 1.88161 1.87864 2.08678 2.09850 2.09790 2.12140 2.07432 2.08746 1.96511 2.06812 2.24995 2.08184 2.06829 2.13305 2.06988 2.11400 2.09931 3.13052 0.00294 -0.00136 -3.13987 -0.48393 -2.61564 1.57041 -2.49305 1.64119 -0.45051 1.50261 -0.64634 -2.73804 1.32341 -0.83729 -2.86548 -2.68033 1.44215 -0.58604 -2.67078 1.45006 -0.57604 1.32528 -0.83706 -2.86317 0.69421 2.81144 -1.37599 2.86230 -1.30366 0.79209 -1.35393 0.76330 2.85905 -2.86635 0.28846 1.33760 -1.79078 -0.75646 2.39834 -3.12981 1.02654 -1.00342 -0.95835 -3.08518 1.16804 1.06792 -1.05891 -3.08887 3.14096 1.01488 -1.01933 -0.97203 -3.09811 1.15086 1.05404 -1.07204 -3.10625 0.04067 -3.11654 -3.11365 0.01232 3.11212 -0.04887 -0.01676 3.10543 -3.13719 1.01773 -1.00773 -1.02157 3.13335 1.10789 1.00690 -1.12136 3.13637 3.13076 1.00179 -1.02375 -1.03738 3.11683 1.09130 0.99480 -1.13417 3.12348 3.12963 -0.00382 0.00167 -3.13179 -0.01112 3.13637 3.12091 -0.01479 0.00288 3.14023 -3.12965 0.00769 0.00751 -3.13750 -3.11417 0.02401 3.13891 -1.04716 1.04043 -1.01720 1.07992 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0.00002 -0.00001 -0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00004 -0.00006 0.00001 0.00005 0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00011 0.00016 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00000 -0.00062 -0.00087 -0.00061 0.00069 0.00072 0.00088 0.00085 0.00088 0.00104 0.00012 0.00005 0.00002 -0.00003 -0.00010 -0.00012 -0.00024 -0.00021 -0.00022 0.00000 0.00003 0.00002 0.00016 0.00032 0.00013 0.00010 0.00026 0.00007 0.00004 0.00020 0.00001 0.00013 -0.00007 -0.00016 -0.00035 -0.00004 -0.00024 -0.00081 -0.00073 -0.00072 -0.00078 -0.00070 -0.00069 -0.00077 -0.00069 -0.00068 0.00104 0.00106 0.00112 0.00104 0.00106 0.00112 0.00105 0.00108 0.00114 -0.00025 -0.00028 -0.00006 -0.00009 0.00025 0.00025 0.00007 0.00006 -0.00062 -0.00066 -0.00074 -0.00072 -0.00076 -0.00085 -0.00078 -0.00081 -0.00090 -0.00114 -0.00115 -0.00116 -0.00117 -0.00118 -0.00119 -0.00116 -0.00117 -0.00118 0.00000 0.00003 0.00003 0.00006 0.00006 0.00006 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00004 0.00002 -0.00004 -0.00008 -0.00009 -0.00012 -0.00001 -0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00077 -0.00077 -0.00078 -0.00077 -0.00077 -0.00078 -0.00078 -0.00078 -0.00078 -0.00008 -0.00002 -0.00008 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00008 0.00007 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 3.71791 3.43220 3.41067 2.74869 1.92417 2.81484 2.82171 2.82353 2.97121 2.09867 2.08506 2.87052 2.10804 2.91496 2.11018 2.08927 2.91539 2.11065 2.09162 2.70001 2.63608 2.92204 2.09374 2.09461 2.92197 2.09334 2.09475 2.68235 2.73074 2.74009 2.71509 2.06843 2.91732 2.09634 2.09653 2.91764 2.09640 2.09581 2.73492 2.70434 2.70622 2.60334 2.06411 2.08874 2.09046 2.09018 2.08863 2.09069 2.09017 2.63529 2.06602 2.64179 2.07084 2.05713 2.69121 2.06581 1.56594 1.77358 1.98237 1.96703 1.98331 1.88769 1.96860 1.89486 1.93690 1.88627 1.88751 1.86603 1.93094 1.91942 1.95406 1.89511 1.89788 1.97657 1.93450 1.87893 1.91485 1.89431 1.86023 1.98002 1.93077 1.87915 1.91626 1.89294 1.86007 2.11835 2.11554 2.04922 1.95879 1.89875 1.92575 1.91839 1.90327 1.85612 1.95851 1.89871 1.92431 1.91799 1.90148 1.86029 2.19169 1.94049 2.15092 2.07818 1.96622 2.23875 2.12982 2.05278 2.10042 1.96541 1.90863 1.90915 1.91068 1.91120 1.85552 1.96519 1.90862 1.90813 1.91134 1.91135 1.85600 2.06012 2.13991 2.08314 2.09797 2.11310 2.07211 1.98706 2.16424 2.13188 1.94507 1.93684 1.93750 1.88152 1.88227 1.87793 1.94499 1.93672 1.93764 1.88155 1.88160 1.87864 2.08680 2.09850 2.09788 2.12140 2.07434 2.08745 1.96506 2.06801 2.25011 2.08185 2.06832 2.13302 2.06990 2.11397 2.09931 3.13047 0.00291 -0.00134 -3.13987 -0.48455 -2.61651 1.56979 -2.49236 1.64191 -0.44963 1.50346 -0.64546 -2.73699 1.32353 -0.83725 -2.86545 -2.68036 1.44205 -0.58616 -2.67102 1.44986 -0.57626 1.32528 -0.83703 -2.86315 0.69437 2.81176 -1.37586 2.86240 -1.30340 0.79217 -1.35389 0.76349 2.85906 -2.86623 0.28839 1.33744 -1.79113 -0.75651 2.39811 -3.13062 1.02581 -1.00414 -0.95913 -3.08588 1.16735 1.06716 -1.05960 -3.08955 -3.14118 1.01595 -1.01821 -0.97099 -3.09705 1.15198 1.05509 -1.07096 -3.10512 0.04042 -3.11682 -3.11372 0.01223 3.11237 -0.04862 -0.01670 3.10550 -3.13781 1.01707 -1.00847 -1.02229 3.13259 1.10705 1.00613 -1.12218 3.13547 3.12962 1.00064 -1.02490 -1.03855 3.11565 1.09011 0.99364 -1.13534 3.12230 3.12964 -0.00379 0.00169 -3.13173 -0.01106 3.13642 3.12093 -0.01477 0.00286 3.14023 -3.12964 0.00773 0.00753 -3.13754 -3.11415 0.02397 3.13882 -1.04725 1.04031 -1.01722 1.07990 -3.11573 1.01064 3.10776 -1.08787 3.14001 -1.04616 1.04229 -1.01574 1.08128 -3.11345 1.01317 3.11019 -1.08454 0.00678 -3.13142 -3.14051 0.00448 3.13490 -0.00746 -0.00073 3.14011 3.14005 -0.00249 -0.00496 3.13568 -0.00055 3.13757 -3.13801 0.00012 3.13835 -0.00279 -0.00248 3.13957 0.00159 -3.14122 -3.13905 0.00133 -3.13875 0.00404 0.00239 -3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.006566 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297067e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 26 25 12 24 6 43 5 7 8 6 27 28 9 29 10 30 31 11 32 33 12 14 15 34 35 16 36 37 13 17 19 18 38 20 39 40 21 41 42 18 22 23 24 44 45 46 47 48 49 50 25 51 26 52 53 26 54 1.9675 1.8163 1.8048 1.4544 1.0182 1.4895 1.4932 1.4942 1.5723 1.1106 1.1034 1.519 1.1155 1.5425 1.1167 1.1056 1.5427 1.1169 1.1068 1.4288 1.3949 1.5463 1.108 1.1084 1.5463 1.1078 1.1085 1.4194 1.445 1.45 1.4368 1.0946 1.5438 1.1093 1.1094 1.5439 1.1094 1.1091 1.4473 1.4311 1.4321 1.3776 1.0923 1.1053 1.1062 1.1061 1.1053 1.1063 1.1061 1.3945 1.0933 1.398 1.0958 1.0886 1.4241 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 5 5 7 4 4 4 6 6 27 3 3 3 5 5 9 4 4 4 10 10 30 4 4 4 11 11 32 6 6 12 7 7 7 15 15 34 8 8 8 16 16 36 2 2 9 12 12 17 9 9 18 10 10 10 20 20 39 11 11 11 21 21 41 13 13 18 14 14 17 13 13 24 15 15 15 45 45 46 16 16 16 48 48 49 17 17 25 18 18 26 2 2 19 1 1 22 23 23 25 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 26 26 26 24 43 7 8 8 6 27 28 27 28 28 5 9 29 9 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 14 14 15 34 35 34 35 35 16 36 37 36 37 37 9 13 13 17 19 19 18 38 38 20 39 40 39 40 40 21 41 42 41 42 42 18 22 22 17 23 23 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 25 51 51 26 52 52 19 53 53 22 26 26 25 54 54 89.7218 101.5927 113.5909 112.7013 113.6366 108.1544 112.7958 108.5658 110.977 108.0678 108.1529 106.9059 110.636 109.9763 111.9519 108.5851 108.7509 113.2546 110.8376 107.6528 109.7073 108.5389 106.5838 113.448 110.623 107.6686 109.795 108.4552 106.5733 121.371 121.213 117.4119 112.2276 108.7951 110.331 109.9177 109.0505 106.349 112.2149 108.7893 110.2563 109.8931 108.9422 106.5887 125.5763 111.1809 123.2377 119.0712 112.6563 128.2705 122.0305 117.6155 120.3446 112.6153 109.3516 109.3875 109.4721 109.5057 106.3111 112.5982 109.3553 109.3268 109.5108 109.5134 106.3414 118.0367 122.6078 119.3547 120.2039 121.0723 118.7235 113.8481 124.0049 122.1466 111.443 110.9756 111.0139 107.8026 107.8431 107.5959 111.4397 110.9682 111.0169 107.8034 107.8085 107.6381 119.5637 120.2353 120.201 121.5473 118.8501 119.6026 112.5924 118.4946 128.9127 119.2806 118.5044 122.215 118.5952 121.1232 120.2816 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 12 12 43 43 43 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 27 27 27 28 28 28 3 3 5 5 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 14 14 6 6 12 12 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 2 2 9 9 12 12 19 19 12 12 17 17 9 9 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 13 13 22 22 13 13 18 18 14 14 17 17 13 13 44 44 17 17 51 51 18 18 52 52 1 1 22 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 12 12 24 24 6 6 6 5 5 5 5 5 5 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 13 19 53 5 9 29 6 27 28 6 27 28 10 30 31 10 30 31 11 32 33 11 32 33 3 9 29 3 9 29 3 9 29 12 14 12 14 12 14 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 2 13 2 13 18 38 18 38 20 39 40 20 39 40 20 39 40 21 41 42 21 41 42 21 41 42 17 19 17 19 18 22 18 22 24 44 24 44 17 23 17 23 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 14 23 14 23 25 51 25 51 26 52 26 52 2 53 2 53 1 26 1 26 25 54 25 54 23 54 23 179.3656 0.1685 -0.078 -179.9011 -27.727 -149.8651 89.9776 -142.8412 94.0332 -25.8122 86.0932 -37.0324 -156.8779 75.8256 -47.9734 -164.1799 -153.5719 82.6291 -33.5774 -153.0246 83.0825 -33.0047 75.9327 -47.9603 -164.0474 39.7753 161.0836 -78.8386 163.9975 -74.6941 45.3837 -77.5746 43.7337 163.8115 -164.2299 16.5273 76.6386 -102.6041 -43.3422 137.415 -179.3248 58.8166 -57.4917 -54.9093 -176.768 66.9238 61.1875 -60.6711 -176.9793 -180.0362 58.1485 -58.4033 -55.6933 -177.5086 65.9395 60.392 -61.4234 -177.9752 2.3303 -178.5648 -178.3992 0.7057 178.3113 -2.8001 -0.9603 177.9282 -179.7476 58.3116 -57.7386 -58.5316 179.5276 63.4775 57.6914 -64.2493 179.7005 179.3794 57.3982 -58.6563 -59.4375 178.5812 62.5268 56.998 -64.9833 178.9622 179.3147 -0.2189 0.0954 -179.4382 -0.6371 179.7006 178.8148 -0.8475 0.1648 179.9217 -179.316 0.4408 0.4303 -179.7653 -178.4285 1.3759 179.846 -59.9976 59.6123 -58.2814 61.875 -178.5151 57.9038 178.0601 -62.3299 179.9534 -59.8964 59.7638 -58.1534 61.9968 -178.343 58.0948 178.245 -62.0949 0.3931 -179.4158 -179.9332 0.2578 179.616 -0.4274 -0.042 179.9145 179.9073 -0.1468 -0.2854 179.6604 -0.0315 179.7687 -179.7934 0.0068 179.8139 -0.1602 -0.1426 179.8832 0.0912 -179.9781 -179.8543 0.0764 -179.8368 0.2319 0.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.2104999999997 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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 1 3.9177 0.4929 1.7929 4.3365 -176.9792 -165.8246 -173.7092 -1.8161 -1.4201 7.9975 -4.8082 6.3464 -1.5382 -1.8161 -1.4201 7.9975 231.0430 2.1573 -28.2172 24.7655 11.8083 -1.7846 33.0864 2.4303 -2.0781 -36.7596 -18013.9253 -4408.9177 -1383.4300 -290.3328 -5.3541 -167.3228 102.7934 8.6434 27.7635 -3562.9051 -3084.7889 -877.6902 101.5483 5.2928 -64.6466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.2104999999997 AuxInfo=1/0/N:20,21,15,16,10,11,23,26,19,7,8,24,14,22,5,18,25,13,17,9,6,12,1,4,3,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:54BrSONCCCCC3CCC3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s2s9;s12;s9;s10;s11;s13;s14s17;s13;s15;s16;s17;s18;s2s19;s1s22;s23s25;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s15;s16;s16;s3;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2445883 0.0567741 0.0493224 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= 306 306 306 306 307 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23220 NPrTT= 114617 LenC2= 18923 LenP2D= 56173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 2.35D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 304 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 1 1 -1394.49789438162 -1394.62594152632 -0.128047144707 -1395.03196360289 -0.406022076565 -1395.06386339627 -0.031899793376 -1395.09668120827 -0.032817812008 -1395.09831794670 -0.001636738423 -1395.09837952861 -0.000061581915 -1395.09840959180 -0.000030063186 -1395.09841276280 -0.000003171001 -1395.09841304572 -0.000000282917 -1395.09841305632 -0.000000010606 -1395.09841305836 -0.000000002034 -1395.09841305855 -0.000000000191 -1395.09841305854 0.000000000009 -1395.09841306 14 1.381895367068e+03 -8.029552593711e+03 2.866813199351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339433 IEndB= 339433 NGot= 402653184 MDV= 402436342 LenX= 402436342 LenY= 402330276 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. 1.54133182e+00 1.93935137e-01 7.05364028e-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 35 16 8 7 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 -0.025973813 -0.001905496 0.005163729 0.066460529 0.017971096 -0.002504943 -0.015048824 -0.007855456 -0.019729630 -0.001521407 0.005988765 -0.008699801 -0.012387648 0.003691830 -0.007856083 -0.000705685 0.006866360 0.007574363 -0.004657779 -0.022611757 -0.011420997 0.020494931 -0.000908227 -0.011755957 0.002316259 -0.019666970 -0.016236032 0.003990248 -0.004914150 0.012978257 0.004160769 0.011742759 0.006852281 -0.004627070 -0.019645624 -0.013609583 -0.005638360 0.002181583 0.003674565 0.025096971 0.003817440 0.001595235 0.001413952 -0.000985872 -0.003699153 -0.000252268 -0.000682994 -0.003628137 -0.014180062 0.012549532 0.013781212 -0.005768415 -0.001351964 0.000228368 -0.014956670 -0.003562132 0.000905161 0.002278572 -0.004958872 0.002649114 0.003537515 0.004894456 -0.000730826 -0.012137230 0.000886205 0.003679956 -0.014901812 -0.009878854 -0.003878619 -0.033549792 0.010407116 0.017041924 0.014621499 0.015871993 0.009183379 0.007943789 -0.019299680 -0.017779288 -0.003735982 0.004241828 0.013073467 -0.001029074 -0.004232347 -0.000284234 0.005940941 0.011811947 0.010100450 -0.000552011 0.004944332 0.013701624 0.005383541 0.004792110 -0.002784886 -0.001313575 0.006478019 0.012629218 -0.008378174 0.002656374 -0.003342878 -0.000337224 0.000221905 -0.006312641 -0.007828092 0.000765021 -0.000168876 -0.000982573 -0.003974523 -0.005138702 0.003032117 -0.006302692 0.003526868 0.004720348 0.001623720 -0.003505071 0.000738476 0.004189260 0.006966611 0.008470050 0.000979989 -0.001065481 -0.002726705 0.003019659 0.006895803 -0.005199567 0.005529151 -0.003895160 0.018212606 -0.005834883 -0.003562172 -0.006050097 0.000573152 0.001933683 0.002457806 -0.006530364 0.003779871 -0.007125685 -0.001180870 0.001784209 -0.000518897 -0.003480183 -0.006344958 0.004901350 0.006063350 -0.000603987 0.004868231 -0.004018742 0.003908096 0.002171004 -0.002736496 -0.006478646 -0.000989132 0.003324395 0.002978120 0.003764598 -0.002022638 -0.002903700 0.000269147 0.003457902 0.002757458 -0.004171620 -0.002999465 -0.001422580 0.066460529 0.010196201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1395.13972269341 -1395.13975842443 -0.000035731021 -1395.13975819825 0.000000226181 -1395.13975850775 -0.000000309501 -1395.13975851069 -0.000000002939 -1395.13975851489 -0.000000004197 -1395.13975851511 -0.000000000215 -1395.13975851502 0.000000000083 -1395.13975852 8 1.380010894745e+03 -7.950828961842e+03 2.828615758368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339433 IEndB= 339433 NGot= 402653184 MDV= 402436342 LenX= 402436342 LenY= 402330276 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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0.060684 0.071985 0.076375 0.086736 0.088858 0.089708 0.098237 0.099515 0.101767 0.107962 0.114163 0.121573 0.129032 0.132606 0.135797 0.140855 0.142842 0.143401 0.146794 0.149284 0.152631 0.158638 0.160351 0.165402 0.167187 0.168311 0.172678 0.175215 0.175988 0.178714 0.186352 0.188753 0.192933 0.201645 0.203516 0.208243 0.212438 0.223263 0.227450 0.229273 0.232885 0.234409 0.234879 0.241850 0.242508 0.247373 0.258213 0.265416 0.266569 0.270779 0.271295 0.276114 0.282071 0.284671 0.289158 0.293480 0.296182 0.298455 0.302925 0.306954 0.316764 0.318619 0.322762 0.324988 0.328312 0.331054 0.334139 0.339478 0.345471 0.356410 0.357499 0.362025 0.366695 0.370718 0.373011 0.374493 0.378345 0.387302 0.392905 0.395072 0.395834 0.400269 0.405006 0.411311 0.417693 0.420401 0.424041 0.434166 0.437122 0.439409 0.442076 0.446878 0.452932 0.457439 0.462312 0.470148 0.477982 0.484018 0.489400 0.492983 0.497942 0.510360 0.517368 0.524427 0.538791 0.548360 0.559622 0.568142 0.575027 0.583704 0.588915 0.597789 0.604034 0.610309 0.622484 0.645917 0.650782 0.663097 0.674394 0.691199 0.695713 0.745186 0.767778 0.771684 0.778252 0.788855 0.815370 0.831076 0.840320 0.847176 0.854700 0.872132 0.892387 0.904226 0.913623 0.917925 0.920415 0.936403 0.956785 0.959790 0.964506 0.974384 0.977548 0.980771 0.983029 0.993769 1.001926 1.018149 1.023622 1.032824 1.043968 1.047016 1.055010 1.068075 1.076532 1.080951 1.088158 1.098066 1.104855 1.108541 1.126587 1.144359 1.153916 1.170985 1.175493 1.176546 1.180118 1.197239 1.202843 1.208245 1.222504 1.232593 1.240131 1.257076 1.293455 1.298021 1.331288 1.375284 1.387602 1.423929 1.434342 1.474100 1.485615 1.573302 1.780405 5.102235 5.140776 5.256226 7.491098 7.665352 22.278118 22.460963 22.477564 22.482135 22.515263 22.563193 22.567467 22.582941 22.600965 22.606674 22.635176 22.641993 22.645182 22.654822 22.669062 22.673443 22.688706 22.701033 22.721571 22.764484 22.774737 22.821581 31.541292 41.570403 191.774661 121.095862 29.117641 22.049556 15.956885 15.958456 15.952095 15.955057 15.956989 15.953120 15.958199 15.958265 15.952589 15.953077 15.953184 15.953101 15.954500 15.954655 15.954141 15.952817 15.959041 15.958974 15.957526 15.957516 15.957688 15.957683 18.392258 17.453970 17.459954 17.470676 2.375689 1.822547 1.574561 1.450499 1.289793 1.275431 1.346426 1.378605 1.656355 1.471269 1.723841 1.409497 1.813832 1.626641 1.541130 1.502383 1.436165 1.512786 1.612050 1.508231 1.356950 1.245022 1.350867 1.531258 1.109495 1.426429 1.297784 1.117647 1.307624 1.134441 1.292718 1.139556 1.148956 1.241287 1.342982 1.371111 1.086628 1.062545 1.372268 1.230019 1.127707 1.069601 1.225749 1.458436 1.172545 1.153599 1.325052 1.148849 1.394213 1.495297 1.162928 1.147579 1.743507 1.446918 1.279698 1.204204 1.081913 1.249062 1.234591 1.246823 1.108851 1.920019 1.312528 1.122476 0.758680 1.173064 1.609841 1.996927 1.453958 1.622038 1.521945 1.454646 1.444459 1.501965 1.959123 1.562801 2.020964 1.386750 0.498682 1.448311 0.370887 0.557161 0.940660 1.129098 1.298156 1.142225 1.196973 1.238653 1.176757 1.235061 1.325192 1.269080 1.543443 1.265854 1.741270 1.224689 1.264456 1.129067 1.289224 1.216184 1.159956 1.244453 1.263563 1.164780 1.273235 1.333770 1.278137 0.998220 0.964025 1.065857 1.219781 1.213547 1.354989 1.310886 1.327489 1.292960 1.247992 1.473952 1.336995 1.471398 1.380126 1.558519 1.509185 1.314238 1.606159 1.644286 1.478391 1.237068 1.555069 1.385963 1.237150 1.217183 1.612780 1.642986 1.471536 1.477551 1.613089 1.468492 1.437839 1.532749 1.673544 1.537644 1.483356 1.294067 1.554448 1.484585 1.776523 1.575424 1.641652 1.665516 1.634740 1.927735 1.771629 1.805235 1.859361 1.755299 1.627179 1.728045 2.052848 1.748528 2.020960 1.869711 1.829469 1.737288 2.004201 1.951514 1.907094 2.301530 1.933082 2.181789 1.899457 1.788193 1.960198 1.628232 2.346568 1.955605 2.135495 2.363871 1.693500 1.902620 2.102342 2.139594 1.929914 2.381721 2.085367 1.716738 1.941723 2.173627 2.185741 2.644691 2.293849 2.220500 2.641570 1.863738 2.229578 2.065771 2.672146 3.226240 2.463216 2.961740 2.097036 2.147548 2.113094 2.271789 2.392793 2.300327 2.249920 2.382706 2.403152 2.698717 2.842507 2.917706 2.631224 2.595345 2.887162 2.988891 2.972739 2.692856 2.872934 2.935532 2.915084 2.843064 2.999219 2.853984 2.874259 2.917441 2.933958 2.706100 2.617850 2.820234 2.663566 2.852268 2.872102 2.923709 2.809283 2.673959 2.620639 2.731337 2.779234 2.612423 2.658952 2.836056 2.758596 2.763587 2.718245 2.733896 2.789400 2.655081 2.693959 2.808235 2.753835 3.075032 2.792008 2.862518 2.933154 2.938861 2.729754 2.899112 3.018174 3.031867 3.110774 2.869350 2.974400 2.909832 3.745787 4.998324 13.838883 13.879985 13.869070 27.961002 5.287432 57.406619 57.403142 57.400468 57.408869 57.416636 57.410473 57.397416 57.407454 57.406560 57.406623 57.408247 57.393284 57.387975 57.386663 57.376187 57.377840 57.400516 57.400076 57.401120 57.397374 57.386825 57.386194 80.070458 105.845852 495.369085 1.380010894745D+03 PT14315.300S Sat May 6 21:38:33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.21195 0.79400 0.96150 1.36691 1.34865 0.17800 0.53431 0.52613 0.01029 0.02654 0.02348 0.74100 1.22741 0.97716 1.00666 1.08791 0.81985 1.80061 1.79819 1.80020 0.20942 0.21026 0.20997 0.74224 0.70532 0.73082 0.50336 0.50579 0.58706 1.13227 0.85950 0.93961 0.91777 1.09052 1.32946 1.04811 0.30598 0.51421 0.31765 1.15937 0.83081 0.82924 0.76874 0.91090 0.94552 1.17428 0.04241 0.07146 0.33323 1.17427 0.81405 0.73312 0.62403 0.80843 0.93604 0.91884 0.03590 0.16231 0.21234 1.17431 0.81385 0.73561 0.64300 0.91683 0.93663 0.74595 0.14531 0.18265 0.02447 1.17427 0.81413 0.73311 0.61845 0.91143 0.86695 0.88232 0.14785 0.05553 0.14857 1.17427 0.81412 0.73215 0.61818 0.89850 0.82319 0.94159 0.07371 0.06210 0.23030 1.17427 0.81373 0.75092 0.34694 0.91174 0.86968 0.84619 -0.18611 -0.20316 -0.04085 1.17424 0.81419 0.72451 0.60952 0.90456 0.86666 0.91283 0.16382 0.05634 0.17001 1.17424 0.81418 0.72485 0.60557 0.87527 0.88454 0.92286 0.08031 0.11332 0.20156 1.17421 0.81362 0.72645 0.84316 0.92092 0.86428 0.88106 0.25234 0.17012 0.28775 1.17426 0.81376 0.74952 0.40427 0.90532 0.88013 0.85611 -0.22364 -0.04981 0.04886 1.17429 0.81383 0.74749 0.60114 0.92381 0.87566 0.84880 0.17368 0.29133 0.23556 1.17425 0.81425 0.72410 0.59490 0.90166 0.87015 0.90557 0.16764 0.05122 0.16317 1.17425 0.81425 0.72408 0.59480 0.87667 0.87932 0.92160 0.06793 0.12533 0.18732 1.17427 0.81369 0.75361 0.45061 0.92013 0.87084 0.84784 -0.09947 -0.00624 0.03664 1.17424 0.81370 0.75719 0.37253 0.94224 0.87414 0.84519 -0.17022 -0.09441 -0.05500 1.17432 0.81405 0.74871 0.49971 0.93756 0.85689 0.84572 0.14150 0.09739 0.16639 1.17422 0.81433 0.72667 0.67054 0.91696 0.88207 0.92457 0.21369 0.14613 0.22869 1.17422 0.81433 0.72669 0.67034 0.87783 0.92489 0.92081 0.13757 0.23000 0.22122 1.17431 0.81390 0.74966 0.53711 0.91664 0.87256 0.85093 0.02204 0.16541 0.21099 1.17434 0.81394 0.75308 0.55322 0.92151 0.87076 0.83949 0.13575 0.18944 0.22229 1.17430 0.81409 0.75653 0.63882 0.86050 0.92089 0.87961 0.03674 0.23927 0.25036 1.17441 0.81394 0.74211 0.68904 0.78837 0.91019 0.87881 -0.06656 0.16267 0.19139 1.17434 0.81402 0.75304 0.51501 0.92795 0.87453 0.83587 0.01053 0.15733 0.13312 0.51862 0.27342 0.51942 0.22568 0.52759 0.23725 0.52005 0.29707 0.52267 0.26084 0.52013 0.28330 0.52604 0.25805 0.51583 0.26901 0.52271 0.27177 0.51617 0.27425 0.52261 0.27067 0.51368 0.20215 0.51920 0.28346 0.51977 0.28408 0.51906 0.28175 0.51966 0.28295 0.49037 0.14705 0.51720 0.23375 0.51603 0.26383 0.51541 0.27348 0.51535 0.27132 0.51589 0.26268 0.51548 0.27501 0.51543 0.27108 0.51813 0.23469 0.51868 0.22660 0.50996 0.21358 0.51683 0.23292 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 Br S O N 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 0.018244 0.336787 -0.455076 -0.065972 -0.419345 -0.318619 -0.352621 -0.368117 0.716650 -0.396682 -0.396712 -0.933925 0.441213 -0.685591 -0.366904 -0.365553 0.238088 0.540404 -0.282240 -0.697866 -0.697909 -0.313529 -0.473811 -0.571119 -0.284373 -0.195754 0.207956 0.254904 0.235159 0.182885 0.216494 0.196576 0.215908 0.215156 0.205519 0.209581 0.206721 0.284161 0.197341 0.196143 0.199188 0.197391 0.362579 0.249053 0.220135 0.211117 0.213324 0.221430 0.209507 0.213486 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0.07637 0.08674 0.08886 0.08971 0.09824 0.09952 0.10177 0.10796 0.11416 0.12157 0.12903 0.13261 0.13580 0.14085 0.14284 0.14340 0.14679 0.14928 0.15263 0.15864 0.16035 0.16540 0.16719 0.16831 0.17268 0.17522 0.17599 0.17871 0.18635 0.18875 0.19293 0.20164 0.20352 0.20824 0.21244 0.22326 0.22745 0.22927 0.23288 0.23441 0.23488 0.24185 0.24251 0.24737 0.25821 0.26542 0.26657 0.27078 0.27130 0.27611 0.28207 0.28467 0.28916 0.29348 0.29618 0.29845 0.30292 0.30695 0.31676 0.31862 0.32276 0.32499 0.32831 0.33105 0.33414 0.33948 0.34547 0.35641 0.35750 0.36203 0.36670 0.37072 0.37301 0.37449 0.37834 0.38730 0.39290 0.39507 0.39583 0.40027 0.40501 0.41131 0.41769 0.42040 0.42404 0.43417 0.43712 0.43941 0.44208 0.44688 0.45293 0.45744 0.46231 0.47015 0.47798 0.48402 0.48940 0.49298 0.49794 0.51036 0.51737 0.52443 0.53879 0.54836 0.55962 0.56814 0.57503 0.58370 0.58891 0.59779 0.60403 0.61031 0.62248 0.64592 0.65078 0.66310 0.67439 0.69120 0.69571 0.74519 0.76778 0.77168 0.77825 0.78886 0.81537 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V -88.12185 -18.73823 -14.01254 -9.96232 -9.95526 -9.94458 -9.93889 -9.93115 -9.93010 -9.92942 -9.92875 -9.92634 -9.92385 -9.92272 -9.91930 -9.91922 -9.91893 -9.91599 -9.90426 -9.89862 -9.89790 -9.89740 -9.89589 -9.88618 -9.88503 -7.72333 -5.74538 -5.74071 -5.73454 -0.91979 -0.84722 -0.82486 -0.79762 -0.76233 -0.73716 -0.72697 -0.71795 -0.71341 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-0.17486 0.39982 1.70402 0.05670 0.13289 -0.21085 -0.06425 -0.13810 0.27800 -0.02515 -0.07780 -0.41083 0.35360 0.32817 0.09655 -0.26979 -0.40105 0.04005 0.64580 0.36125 -0.16143 -0.47704 -0.36570 -1.09039 0.09696 0.04839 -0.42887 -0.41954 1.01710 -0.08759 -1.00962 -0.66142 0.63554 0.74694 0.40731 -1.12196 -0.24588 -1.50022 0.88293 -0.04237 0.58577 -1.31458 -0.69166 1.51412 0.05872 -0.17510 -0.70604 0.56234 0.22878 0.30975 -0.20891 0.72987 0.08585 0.82378 -0.06774 -0.69862 -0.29690 -0.06950 0.16031 0.60182 0.00306 0.09996 -0.31971 -0.63023 0.30793 -1.18055 0.57975 -0.01367 0.19728 0.21208 0.82624 -0.11442 0.08866 -0.05920 -0.64885 -0.06438 0.18177 0.02503 0.21401 0.43228 -0.06692 0.01113 -0.75190 0.18181 0.79316 -0.49546 0.24781 0.65233 -0.46501 -0.20334 -1.82955 0.80100 2.32924 0.56750 0.04255 -0.25543 0.66830 -0.02966 0.02166 1.62574 2.03821 -0.82042 -1.66437 0.39000 0.26329 -0.02884 0.09494 0.00490 -0.02460 0.00941 -0.22641 -0.78099 -0.04347 -0.12531 -0.00360 -0.02592 -0.00225 -0.03303 -0.04745 0.04755 -0.00746 0.03078 0.02697 -0.02225 -0.00499 0.02203 0.00286 0.00773 -0.03737 0.02320 0.10439 -0.07532 -0.06590 -0.02272 0.00000 0.00408 -0.00173 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.21386 0.78476 0.94844 1.35881 1.35278 0.19417 0.54089 0.54847 0.00963 0.02795 0.02412 0.74105 1.22733 0.97825 1.00652 1.08758 0.86538 1.79735 1.79595 1.80219 0.21038 0.21098 0.21016 0.69336 0.67066 0.74850 0.52301 0.50104 0.70735 1.13234 0.85944 0.94156 0.93129 1.09474 1.20315 1.14127 0.30987 0.43943 0.41869 1.15940 0.83090 0.82011 0.78674 0.90106 0.93186 1.17279 0.07770 0.09206 0.42575 1.17435 0.81411 0.73152 0.65066 0.78683 0.94974 0.88984 0.04576 0.25252 0.14888 1.17439 0.81396 0.73405 0.63480 0.87891 0.88643 0.79543 0.08959 0.14359 0.06767 1.17436 0.81416 0.73215 0.63730 0.90807 0.82621 0.88745 0.17082 0.03447 0.17493 1.17435 0.81416 0.73197 0.63754 0.88132 0.82079 0.92015 0.08159 0.10360 0.15668 1.17434 0.81381 0.75196 0.39270 0.90544 0.87637 0.82108 -0.18319 -0.20446 0.01730 1.17430 0.81421 0.72580 0.61202 0.90537 0.85175 0.90014 0.17366 0.03287 0.16394 1.17430 0.81420 0.72609 0.61059 0.87838 0.88262 0.89592 0.09424 0.12838 0.15797 1.17436 0.81366 0.72357 0.87278 0.91068 0.83323 0.84725 0.21592 0.13291 0.26604 1.17430 0.81380 0.74965 0.42684 0.89586 0.88722 0.83950 -0.24658 -0.10320 0.09900 1.17433 0.81388 0.74618 0.62548 0.91045 0.88673 0.82735 0.17916 0.29742 0.24784 1.17430 0.81429 0.72352 0.60981 0.90134 0.85349 0.89627 0.16668 0.04288 0.15705 1.17430 0.81430 0.72371 0.60917 0.87585 0.87739 0.89811 0.08760 0.13788 0.14021 1.17433 0.81373 0.75099 0.48898 0.90862 0.87639 0.82507 -0.12655 -0.02876 0.08547 1.17433 0.81379 0.75299 0.43664 0.91912 0.87502 0.81906 -0.18020 -0.11456 0.02091 1.17434 0.81407 0.75064 0.49844 0.93609 0.86662 0.82572 0.13826 0.06533 0.18174 1.17426 0.81436 0.72480 0.68643 0.91287 0.87545 0.91218 0.22026 0.15362 0.21922 1.17426 0.81436 0.72480 0.68637 0.88542 0.91806 0.89691 0.17238 0.22716 0.19398 1.17433 0.81394 0.74970 0.54273 0.91153 0.88555 0.83356 0.04142 0.13967 0.21214 1.17438 0.81397 0.75339 0.56381 0.91900 0.87919 0.81352 0.14510 0.16949 0.22425 1.17444 0.81408 0.75209 0.67233 0.81242 0.92677 0.84969 0.04171 0.21934 0.27014 1.17453 0.81394 0.74549 0.69318 0.75156 0.91146 0.85839 -0.01186 0.10565 0.19787 1.17438 0.81407 0.75335 0.53144 0.91591 0.88597 0.81627 -0.00712 0.15935 0.16883 0.51305 0.25669 0.51471 0.24528 0.51508 0.27931 0.51315 0.28989 0.51721 0.27515 0.51279 0.29173 0.51697 0.27334 0.51197 0.28598 0.51412 0.28651 0.51172 0.27968 0.51493 0.29828 0.50810 0.19387 0.51366 0.29308 0.51391 0.29423 0.51372 0.29445 0.51372 0.28974 0.45776 0.17879 0.51245 0.24319 0.51121 0.27152 0.51060 0.27667 0.51069 0.27617 0.51114 0.27050 0.51084 0.27998 0.51060 0.27418 0.51420 0.23907 0.51491 0.23230 0.50745 0.22853 0.51269 0.23629 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 Br S O N 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 -0.003876 0.222964 -0.471778 -0.198377 -0.444219 -0.218831 -0.359919 -0.322154 0.634644 -0.354056 -0.362703 -0.790406 0.463608 -0.708830 -0.339640 -0.338526 0.231730 0.482893 -0.251258 -0.693469 -0.693705 -0.304562 -0.456109 -0.533018 -0.240218 -0.212451 0.230253 0.240014 0.205603 0.196958 0.207645 0.195486 0.209686 0.202059 0.199372 0.208603 0.186795 0.298029 0.193263 0.191862 0.191835 0.196537 0.363449 0.244364 0.217275 0.212724 0.213146 0.218357 0.209184 0.215218 0.246730 0.252789 0.264013 0.251017 0.00000 1.80478449e+00 2.19248671e-01 1.01856402e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5873 0.5573 2.5889 5.2968 -174.1715 -163.8023 -177.6145 -5.1896 0.5428 7.1744 -2.3087 8.0604 -5.7517 -5.1896 0.5428 7.1744 294.0387 8.8825 -27.4308 31.3157 38.8230 12.3675 35.7722 1.1542 -2.5738 -36.4863 -18409.9137 -4764.8866 -1252.0424 -604.4083 -25.6853 -428.4958 26.6281 77.5048 -71.5612 -3664.6919 -3199.9593 -939.7479 81.8403 9.3719 -151.3783 0 -1395.1397585 9.715E-9 1.022E-5 -1.7164758,5.9927433,-4.2762675,-3.8583339,0.4035913,5.3340051 C01 [X(C22H28Br1N1O1S1)] 1.8047845 0.2192487 1.018564 @ 0.000009523 0.000000333 -0.000001189 0.000014162 -0.000017966 -0.000007135 0.000014826 -0.000023297 -0.000018427 0.000033399 0.000012305 -0.000011051 -0.000034904 0.000005064 -0.000002951 -0.000034067 0.000009168 0.000040707 0.000001732 0.000013300 0.000009326 0.000000577 0.000003776 0.000010609 0.000002003 0.000020592 0.000002959 -0.000006366 -0.000019763 -0.000003428 0.000020103 0.000008487 0.000001748 -0.000002421 0.000006682 0.000006032 -0.000000138 -0.000003449 -0.000000897 -0.000006403 -0.000003924 -0.000004576 0.000002977 0.000016582 0.000000172 -0.000015263 -0.000008974 0.000006375 -0.000006309 -0.000001386 -0.000000536 0.000008731 0.000003840 0.000002696 0.000015326 0.000001953 0.000001250 -0.000002086 -0.000014786 -0.000011898 0.000000846 0.000004715 0.000000650 0.000010934 -0.000002396 -0.000003098 0.000000426 0.000000840 -0.000001280 -0.000038441 0.000001727 0.000013159 -0.000014283 -0.000006417 -0.000000389 0.000003472 0.000006410 0.000001899 0.000002198 -0.000003735 0.000004687 0.000003982 0.000003198 0.000011740 -0.000016004 -0.000003786 0.000009758 0.000003406 0.000006424 -0.000004001 -0.000000775 -0.000000071 0.000004024 0.000000396 0.000002396 -0.000000011 0.000000942 -0.000005591 -0.000000980 0.000002867 0.000002215 -0.000000931 -0.000002226 -0.000009574 -0.000006681 -0.000003113 0.000008416 0.000005553 -0.000002711 -0.000007732 -0.000010315 0.000000126 0.000001409 0.000002307 0.000003076 -0.000002440 -0.000004149 -0.000004124 -0.000000395 -0.000008195 -0.000004820 -0.000000628 0.000003720 0.000005306 0.000002163 0.000002965 0.000026144 -0.000013517 -0.000040556 -0.000000425 -0.000005179 0.000001686 0.000000564 0.000002074 -0.000005267 0.000001826 0.000001679 -0.000001922 0.000001270 0.000008181 -0.000001538 -0.000006882 0.000003218 -0.000002011 0.000000930 0.000002954 0.000003626 0.000001452 0.000000637 0.000003963 -0.000000652 -0.000002629 0.000001559 -0.000000845 -0.000000049 -0.000000506 0.000008265 -0.000002112 0.000002756 0.000001473 -0.000000945 -0.000002007 406.2104999999997 AuxInfo=1/0/N:20,21,15,16,10,11,23,26,19,7,8,24,14,22,5,18,25,13,17,9,6,12,1,4,3,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:54BrSONCCCCC3CCC3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s2s9;s12;s9;s10;s11;s13;s14s17;s13;s15;s16;s17;s18;s2s19;s1s22;s23s25;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s15;s16;s16;s3;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000037629 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28BrNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.2104999999997 0 1 AuxInfo=1/0/N:20,21,15,16,10,11,23,26,19,7,8,24,14,22,5,18,25,13,17,9,6,12,1,4,3,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:54BrSONCCCCC3CCC3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s2s9;s12;s9;s10;s11;s13;s14s17;s13;s15;s16;s17;s18;s2s19;s1s22;s23s25;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s15;s16;s16;s3;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3534.inp" -scrdir="/scratch/" chk=000037629-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 000037629 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 79 32 16 14 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 78.9183361 31.9720718 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000650 0.000098 0.099158 0.023533 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.468024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2347.0625102595 325 743 325 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H28BrNOS 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 0 406.2104999999997 AuxInfo=1/0/N:20,21,15,16,10,11,23,26,19,7,8,24,14,22,5,18,25,13,17,9,6,12,1,4,3,2/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:54BrSONCCCCC3CCC3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s6;s7;s8;s2s9;s12;s9;s10;s11;s13;s14s17;s13;s15;s16;s17;s18;s2s19;s1s22;s23s25;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s15;s15;s16;s16;s3;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2445883 0.0567741 0.0493224 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= 23220 NPrTT= 114617 LenC2= 18923 LenP2D= 56173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 2.35D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 305 305 305 306 306 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 1 1 -1394.58618158072 -1394.66296905082 -0.076787470092 -1395.05888041924 -0.395911368430 -1395.09656961590 -0.037689196656 -1395.13657437678 -0.040004760880 -1395.13938031660 -0.002805939822 -1395.13954847209 -0.000168155485 -1395.13959346810 -0.000044996015 -1395.13959960969 -0.000006141589 -1395.13960044927 -0.000000839573 -1395.13960047800 -0.000000028737 -1395.13960048441 -0.000000006405 -1395.13960048530 -0.000000000890 -1395.13960048529 0.000000000009 -1395.13960048535 -0.000000000065 -1395.13960049 15 1.380011321632e+03 -7.950829485290e+03 2.828616052914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 339973 IEndB= 339973 NGot= 402653184 MDV= 402435802 LenX= 402435802 LenY= 402329736 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. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652315 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= 690000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 7.98D+02 1.27D+01. AX will form 165 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.28D+02 2.58D+00. 162 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.75D+00 2.19D-01. 162 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.21D-03 2.71D-03. 94 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.85D-07 4.95D-05. 12 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.49D-11 4.56D-07. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 5.54D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 759 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.954 -39.938 290.945 1.992 47.801 189.856 703.604 -91.651 554.289 4.662 150.742 352.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11614.100S Sat May 6 22:27:25 2017 -88.12184 -18.73823 -14.01255 -9.96232 -9.95526 -9.94458 -9.93889 -9.93115 -9.93010 -9.92941 -9.92876 -9.92634 -9.92386 -9.92272 -9.91930 -9.91922 -9.91893 -9.91599 -9.90426 -9.89860 -9.89790 -9.89738 -9.89589 -9.88616 -9.88503 -7.72332 -5.74537 -5.74070 -5.73453 -0.91978 -0.84722 -0.82486 -0.79762 -0.76233 -0.73716 -0.72696 -0.71794 -0.71341 -0.68848 -0.67063 -0.66388 -0.65922 -0.65012 -0.62357 -0.58593 -0.57777 -0.56717 -0.54736 -0.54197 -0.52892 -0.52430 -0.51550 -0.50545 -0.48142 -0.45730 -0.44477 -0.44298 -0.43598 -0.43022 -0.41979 -0.41932 -0.41101 -0.40744 -0.40620 -0.38834 -0.38462 -0.37826 -0.37710 -0.37319 -0.36954 -0.36511 -0.36145 -0.34942 -0.34462 -0.34131 -0.33988 -0.33706 -0.32927 -0.32817 -0.32089 -0.31060 -0.30600 -0.30415 -0.30002 -0.29777 -0.29621 -0.29243 -0.28867 -0.28576 -0.28211 -0.27194 -0.26381 -0.25737 -0.25255 -0.22966 -0.21221 -0.20698 -0.19571 -0.18526 -0.07851 -0.05113 -0.04544 -0.04267 -0.00941 0.01202 0.03642 0.03972 0.04400 0.05794 0.05977 0.06062 0.07198 0.07638 0.08675 0.08886 0.08971 0.09825 0.09952 0.10177 0.10797 0.11416 0.12158 0.12903 0.13261 0.13579 0.14086 0.14285 0.14340 0.14680 0.14929 0.15263 0.15866 0.16036 0.16541 0.16719 0.16832 0.17268 0.17522 0.17599 0.17872 0.18635 0.18875 0.19293 0.20166 0.20351 0.20827 0.21244 0.22327 0.22746 0.22928 0.23290 0.23442 0.23489 0.24186 0.24251 0.24739 0.25825 0.26544 0.26659 0.27078 0.27130 0.27612 0.28207 0.28468 0.28917 0.29349 0.29619 0.29845 0.30293 0.30695 0.31678 0.31864 0.32276 0.32500 0.32833 0.33105 0.33414 0.33947 0.34548 0.35641 0.35751 0.36202 0.36671 0.37073 0.37302 0.37449 0.37834 0.38730 0.39289 0.39507 0.39583 0.40026 0.40500 0.41130 0.41769 0.42041 0.42403 0.43417 0.43712 0.43941 0.44207 0.44687 0.45293 0.45744 0.46231 0.47016 0.47798 0.48401 0.48940 0.49299 0.49794 0.51036 0.51737 0.52443 0.53880 0.54835 0.55963 0.56814 0.57504 0.58371 0.58890 0.59779 0.60400 0.61033 0.62249 0.64591 0.65078 0.66310 0.67439 0.69122 0.69568 0.74519 0.76778 0.77168 0.77827 0.78885 0.81537 0.83108 0.84033 0.84719 0.85472 0.87213 0.89238 0.90424 0.91363 0.91794 0.92041 0.93638 0.95680 0.95980 0.96451 0.97440 0.97759 0.98080 0.98306 0.99377 1.00193 1.01816 1.02363 1.03282 1.04397 1.04702 1.05501 1.06808 1.07653 1.08095 1.08816 1.09807 1.10485 1.10854 1.12665 1.14435 1.15394 1.17099 1.17551 1.17657 1.18013 1.19724 1.20287 1.20825 1.22257 1.23260 1.24012 1.25708 1.29345 1.29801 1.33128 1.37527 1.38760 1.42390 1.43435 1.47411 1.48560 1.57327 1.78041 5.10224 5.14079 5.25623 7.49109 7.66532 22.27812 22.46096 22.47757 22.48214 22.51527 22.56320 22.56747 22.58295 22.60097 22.60668 22.63518 22.64200 22.64518 22.65483 22.66907 22.67345 22.68871 22.70103 22.72157 22.76448 22.77474 22.82158 31.54129 41.57041 191.77467 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 Br S O N 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 -0.003908 0.223019 -0.471758 -0.198369 -0.444089 -0.219023 -0.360031 -0.322039 0.634770 -0.353893 -0.362438 -0.790331 0.463746 -0.708983 -0.339613 -0.338623 0.231675 0.482770 -0.251340 -0.693447 -0.693576 -0.304492 -0.456112 -0.532979 -0.240243 -0.212424 0.230220 0.240014 0.205681 0.196946 0.207660 0.195424 0.209671 0.202009 0.199338 0.208503 0.186708 0.298007 0.193244 0.191849 0.191816 0.196533 0.363457 0.244361 0.217268 0.212713 0.213136 0.218334 0.209139 0.215168 0.246725 0.252791 0.263993 0.251024 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 Br S O N C C C C C C C C C C C C C C C C C C C C C C -0.003908 0.223019 -0.108301 -0.198369 0.026145 -0.013342 0.044575 0.083056 0.634770 0.047453 0.032773 -0.790331 0.463746 -0.410976 0.045481 0.049726 0.231675 0.482770 -0.006979 -0.050331 -0.050935 -0.057768 -0.203322 -0.268985 -0.240243 0.038600 0.00000 1.81387538e+00 -1.11618485e-01 -1.01997399e+00 4.23953952e+02 -3.99381699e+01 2.90945178e+02 1.99218320e+00 4.78009097e+01 1.89855709e+02 -15.4386 -4.8525 -0.0012 -0.0009 0.0003 3.7805 8.7957 12.6591 22.5424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.1620 12.4073 22.4103 31.9466 38.2300 47.6292 51.2210 62.0057 79.9122 99.5255 100.1635 107.7094 113.3412 136.6231 148.0836 158.7672 170.6027 177.8045 196.8791 226.3516 229.9175 245.4287 263.2505 272.4177 278.1926 296.4190 331.3235 338.8097 356.3222 366.6462 387.3320 434.1510 437.4898 470.2251 478.3300 487.1427 494.1249 514.2404 561.7573 592.1566 602.8498 621.9714 633.1455 652.4369 677.7888 708.6610 731.0550 732.1993 732.9427 765.0547 784.4788 789.9608 793.3575 805.4818 828.3455 832.8869 850.0956 877.9249 891.6925 892.6959 894.8621 899.8933 900.7565 925.5239 929.8621 934.2001 975.2811 988.6356 1006.0092 1021.1813 1033.3191 1054.5223 1060.1639 1062.5654 1068.7709 1074.2610 1076.0699 1093.8116 1108.8446 1113.2628 1120.1438 1146.4839 1160.7113 1185.3638 1191.4320 1223.1314 1232.0997 1237.7829 1245.7484 1260.5380 1268.3356 1269.4644 1276.2347 1281.1192 1285.2942 1286.2006 1289.5297 1299.0304 1309.6316 1342.1766 1343.4745 1345.6629 1357.5658 1365.5677 1367.9081 1375.8101 1390.4279 1392.2132 1394.4853 1409.7246 1427.8091 1443.0448 1459.6102 1465.1030 1468.0992 1470.1335 1471.0541 1476.6812 1477.3212 1479.8422 1481.2717 1488.8253 1489.4149 1489.8647 1520.6013 1562.8391 1579.7026 1617.6221 2889.8440 2895.3159 2898.3959 2957.1028 2963.2891 2965.5790 2974.8204 2974.9609 2978.1908 2978.9118 3005.0216 3006.5114 3017.2292 3026.4955 3045.3682 3049.5991 3069.2799 3071.7651 3072.4082 3074.4844 3075.4444 3106.5822 3137.2472 3156.5850 3164.2062 3173.7888 3178.6840 3236.6082 4.8462 5.5093 4.0872 3.2834 4.4378 1.9754 1.6758 3.1861 5.4129 2.9837 5.1388 3.2252 4.6587 6.1597 2.7200 4.7853 2.9437 4.2207 3.0498 1.1459 1.1848 6.7541 2.8400 5.2281 7.5220 2.7701 3.9449 3.9467 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