Gaussian 09 GINC-KIMIK2024 CBGUSER 000090748 EM64L-G09RevD.01 20-Jun-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 282.2307999999998 0 1 AuxInfo=1/0/N:12,11,23,21,22,19,20,15,18,6,9,7,14,13,4,17,10,16,8,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s13;s15s16;s17;s17;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11177.inp" -scrdir="/scratch/" chk=000090748.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090748 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 16 45 5 9 13 4 6 8 11 5 12 24 7 25 9 26 27 10 28 29 10 14 30 31 15 32 33 34 35 36 37 17 38 39 16 40 18 41 18 19 20 42 21 43 22 44 23 46 23 47 48 1.3613 0.9726 1.4788 1.4635 1.4594 1.5597 1.5544 1.537 1.5447 1.5447 1.5373 1.101 1.5441 1.0986 1.5344 1.0993 1.098 1.5119 1.0989 1.0952 1.4131 1.4069 1.0966 1.0935 1.4055 1.0964 1.0957 1.0957 1.0955 1.0947 1.0935 1.5057 1.0974 1.0982 1.3963 1.0866 1.3918 1.0876 1.3893 1.3879 1.3879 1.0865 1.3948 1.0865 1.3949 1.0864 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 9 4 4 4 6 6 8 3 3 3 5 5 12 2 2 2 4 4 7 3 3 3 9 9 26 5 5 5 10 10 28 3 3 10 2 2 2 6 6 30 7 7 8 3 3 3 32 32 33 4 4 4 35 35 36 2 2 2 17 17 38 8 8 16 10 10 18 1 1 14 13 13 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 45 9 13 13 6 8 11 8 11 11 5 12 24 12 24 24 4 7 25 7 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 14 14 6 30 31 30 31 31 8 15 15 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 16 40 40 18 41 41 14 18 18 19 20 20 16 42 42 21 43 43 22 44 44 23 46 46 23 47 47 22 48 48 108.9353 114.3075 113.4698 111.3344 107.0713 110.9554 109.5384 107.9895 108.234 112.8381 108.2219 114.4484 108.4828 112.2135 107.7165 105.4797 108.5809 115.8796 106.63 110.0894 107.7332 107.5936 113.3158 109.0558 110.724 108.3484 108.8776 106.2511 115.2966 107.947 110.9628 106.9728 109.4334 105.7012 120.294 121.4132 118.2254 111.7599 111.6506 111.6525 110.318 104.0067 107.1002 122.1972 117.8813 119.9057 110.9804 111.917 111.8028 106.5367 107.8934 107.4542 110.4452 110.7976 112.94 106.9708 107.8673 107.5772 111.8768 111.9479 110.1299 108.756 108.2484 105.6275 121.2368 120.7302 118.0307 120.7861 120.1352 119.0785 119.9363 119.9643 120.099 119.5053 119.5016 120.9931 119.722 119.3843 120.8931 119.4961 121.3786 119.119 119.5109 121.1065 119.3825 120.0131 120.0003 119.9864 119.9944 120.0073 119.9983 119.9924 120.0067 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 4 4 4 6 6 6 8 8 8 3 3 3 12 12 12 24 24 24 3 3 3 5 5 5 24 24 24 2 2 2 4 4 4 25 25 25 3 3 3 26 26 26 27 27 27 5 5 28 28 29 29 3 3 14 14 3 3 10 10 7 7 8 8 2 2 38 38 39 39 8 8 40 40 10 10 41 41 1 1 14 14 13 13 20 20 13 13 19 19 17 17 43 43 17 17 44 44 19 19 46 46 20 20 47 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 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 23 23 23 23 23 23 23 23 14 18 4 7 25 4 7 25 6 30 31 6 30 31 17 38 39 17 38 39 5 12 24 5 12 24 5 12 24 9 26 27 9 26 27 9 26 27 10 14 10 14 10 14 32 33 34 32 33 34 32 33 34 2 7 25 2 7 25 2 7 25 35 36 37 35 36 37 35 36 37 10 28 29 10 28 29 10 28 29 2 30 31 2 30 31 2 30 31 8 15 8 15 8 15 7 15 7 15 16 40 16 40 18 41 18 41 19 20 19 20 19 20 1 18 1 18 16 42 16 42 15 42 15 42 21 43 21 43 22 44 22 44 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 179.9082 0.1381 -60.1818 64.2798 -176.016 170.671 -64.8674 54.8368 52.288 -71.8159 168.3186 -177.5036 58.3924 -61.473 -169.3599 68.2712 -48.9245 59.9962 -62.3727 -179.5685 -60.7073 173.3559 55.8978 56.9102 -69.0266 173.5153 -177.8558 56.2074 -61.2507 54.0383 -66.7277 176.7055 -65.5044 173.7296 57.1628 172.0413 51.2752 -65.2916 -26.9078 156.1288 90.1487 -86.8147 -150.2661 32.7705 47.0967 165.9699 -73.4216 -69.3187 49.5545 170.1629 171.2373 -69.8895 50.719 64.0089 -63.8171 179.1273 -168.7556 63.4183 -53.6373 -53.0909 179.0831 62.0275 174.1215 -67.5313 53.2348 50.2939 168.6412 -70.5927 -66.7177 51.6295 172.3957 -83.9857 156.5108 41.1247 39.6932 -79.8103 164.8036 156.8357 37.3322 -78.0539 -49.4049 75.4434 -170.0041 71.7603 -163.3914 -48.839 -173.0889 -48.2406 66.3119 -8.9325 172.5133 111.1067 -67.4475 -134.8316 46.6142 2.5247 -178.9496 179.5835 -1.8908 178.6225 -0.8104 1.5982 -177.8347 179.6854 -0.4741 1.0968 -179.0627 -90.011 89.9975 34.1627 -145.8288 148.4629 -31.5285 179.7565 -0.4737 -0.7957 178.9741 0.0598 179.7765 -179.7824 -0.0657 179.3933 -0.319 -0.3764 179.9113 -179.9901 -0.9079 0.0013 179.0835 -179.9943 -0.1441 0.0143 179.8645 -0.0181 179.7964 -179.1212 0.6933 -0.0131 179.9621 -179.8659 0.1093 0.0192 179.973 -179.7953 0.1585 -0.0036 -179.9573 -179.9788 0.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15715 LenP2D= 49930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.80D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00236 0.00274 0.00482 0.00671 0.00953 0.01012 0.01167 0.01357 0.01472 0.01509 0.01698 0.01939 0.02068 0.02080 0.02102 0.02146 0.02157 0.02158 0.02166 0.02174 0.02184 0.02187 0.02192 0.02205 0.02210 0.02246 0.02374 0.02883 0.03594 0.04034 0.04168 0.04440 0.04535 0.04741 0.04950 0.05213 0.05269 0.05336 0.05377 0.05498 0.05517 0.05530 0.05704 0.05809 0.06444 0.06689 0.06829 0.07953 0.08365 0.08617 0.09119 0.09679 0.09988 0.10563 0.10923 0.12648 0.13639 0.14559 0.15355 0.15748 0.15921 0.15966 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16012 0.16083 0.16285 0.17085 0.19416 0.21650 0.22002 0.22103 0.22488 0.22858 0.23180 0.23921 0.24667 0.24918 0.25236 0.25570 0.25777 0.26227 0.27506 0.27916 0.28125 0.28634 0.28887 0.30344 0.31421 0.33163 0.33564 0.33777 0.33817 0.33850 0.33917 0.33927 0.34065 0.34074 0.34113 0.34167 0.34177 0.34200 0.34256 0.34299 0.34416 0.34631 0.35010 0.35089 0.35206 0.35217 0.35244 0.35267 0.35268 0.35347 0.35642 0.37629 0.39068 0.41337 0.42386 0.42967 0.43832 0.45312 0.45750 0.46226 0.46735 0.46897 0.47315 0.50110 0.50819 0.52814 RFO step: Lambda=-2.31348035D-08. 1 2 0.00091128 0.00000064 0.00000037 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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2.95922 2.96445 2.91546 2.92818 2.92777 2.91849 2.09700 2.94763 2.09537 2.90628 2.09410 2.09229 2.88663 2.09704 2.09419 2.69941 2.67428 2.11163 2.08906 2.67553 2.09072 2.08919 2.08619 2.09150 2.08643 2.08786 2.88956 2.11717 2.09718 2.66335 2.06594 2.66386 2.07383 2.67227 2.67677 2.67860 2.07455 2.67217 2.07454 2.66880 2.07082 2.67171 2.07148 2.67465 2.07178 2.07118 1.93114 1.98588 1.98964 1.96936 1.86748 1.91964 1.92590 1.89656 1.88651 1.96465 1.89626 1.98893 1.86611 1.95211 1.85835 1.89565 1.91201 2.00866 1.84976 1.91706 1.89076 1.88108 1.97725 1.88472 1.90866 1.90392 1.90637 1.88046 2.00028 1.88977 1.91235 1.89714 1.91701 1.84022 2.10386 2.10112 2.07685 1.93221 1.94820 1.88601 1.91884 1.91156 1.86529 2.13172 2.07527 2.07579 1.91657 1.94733 1.95653 1.86979 1.88907 1.88147 1.93007 1.93906 1.95276 1.87429 1.88635 1.87837 1.97621 1.96922 1.86926 1.88910 1.90041 1.85473 2.11418 2.11437 2.05463 2.13043 2.07564 2.07712 2.03760 2.14490 2.10068 2.10088 2.10751 2.07422 2.06843 2.10405 2.11071 2.10735 2.08583 2.09000 2.10456 2.06301 2.11551 2.09558 2.09262 2.09496 2.09879 2.09193 2.09247 2.08583 2.09793 2.09942 -3.13756 0.00364 -1.04293 1.12699 -3.07927 2.94808 -1.16519 0.91173 0.93687 -1.20682 3.03019 -3.04425 1.09525 -0.95093 -2.76257 1.36725 -0.66752 1.22040 -0.93296 -2.96773 -1.03872 3.05526 0.96059 1.01830 -1.17090 3.01761 -3.08711 1.00687 -1.08780 0.96918 -1.14150 3.10002 -1.10288 3.06963 1.02796 3.04329 0.93261 -1.10906 -0.50102 2.69708 1.53790 -1.54718 -2.65633 0.54177 0.82107 2.89153 -1.27943 -1.21552 0.85493 2.96716 2.97289 -1.23984 0.87239 1.08882 -1.13358 3.09912 -2.98378 1.07700 -0.97348 -0.91555 -3.13795 1.09474 3.04642 -1.15720 0.94263 0.88712 2.96668 -1.21668 -1.15879 0.92076 3.02059 -1.46680 2.69570 0.69708 0.70046 -1.42022 2.86435 2.75697 0.63629 -1.36233 -0.90899 1.25165 -2.98695 1.19081 -2.93173 -0.88715 -3.04110 -0.88046 1.16412 -0.17967 2.99295 1.93697 -1.17360 -2.34108 0.83154 0.08268 -3.08995 -3.11464 -0.00409 3.08881 -0.05708 0.00286 3.14016 3.11563 -0.02634 0.00406 -3.13791 -2.54325 0.63534 -0.34641 2.83218 1.66275 -1.44185 3.13978 -0.00143 0.00234 -3.13888 -0.00261 3.13865 3.13936 -0.00257 -3.13995 0.00198 0.00124 -3.14002 -3.09579 0.04999 0.00950 -3.12790 3.09962 -0.05684 -0.00553 3.12119 -0.00628 -3.14008 3.13111 -0.00269 -0.00167 3.13979 -3.12794 0.01352 -0.00104 -3.13707 3.13275 -0.00328 0.00498 3.14100 -3.13647 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.004755 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.178192e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 16 45 5 9 13 4 6 8 11 5 12 24 7 25 9 26 27 10 28 29 10 14 30 31 15 32 33 34 35 36 37 17 38 39 16 40 18 41 18 19 20 42 21 43 22 44 23 46 23 47 48 1.4105 0.9892 1.492 1.4841 1.4781 1.5659 1.5687 1.5428 1.5495 1.5493 1.5444 1.1097 1.5598 1.1088 1.538 1.1081 1.1072 1.5275 1.1097 1.1082 1.4284 1.4152 1.1174 1.1055 1.4158 1.1064 1.1056 1.104 1.1068 1.1041 1.1048 1.5291 1.1203 1.1098 1.4094 1.0933 1.4097 1.0974 1.4141 1.4165 1.4175 1.0978 1.4141 1.0978 1.4122 1.0958 1.4138 1.0962 1.4154 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 9 4 4 4 6 6 8 3 3 3 5 5 12 2 2 2 4 4 7 3 3 3 9 9 26 5 5 5 10 10 28 3 3 10 2 2 2 6 6 30 7 7 8 3 3 3 32 32 33 4 4 4 35 35 36 2 2 2 17 17 38 8 8 16 10 10 18 1 1 14 13 13 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 45 9 13 13 6 8 11 8 11 11 5 12 24 12 24 24 4 7 25 7 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 14 14 6 30 31 30 31 31 8 15 15 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 16 40 40 18 41 41 14 18 18 19 20 20 16 42 42 21 43 43 22 44 44 23 46 46 23 47 47 22 48 48 110.6483 113.7755 113.9927 112.8349 106.9993 109.9854 110.345 108.6675 108.094 112.5609 108.6479 113.9569 106.918 111.8495 106.4757 108.6134 109.5485 115.0902 105.9785 109.8417 108.3333 107.7792 113.2921 107.9886 109.3608 109.0806 109.2243 107.7423 114.6078 108.2716 109.5752 108.7003 109.8328 105.4361 120.542 120.3837 118.997 110.7056 111.6227 108.0597 109.94 109.5283 106.8746 122.1398 118.9036 118.9334 109.8112 111.5726 112.102 107.1326 108.2359 107.7996 110.5842 111.1003 111.8848 107.3886 108.0807 107.6221 113.2217 112.8277 107.0983 108.2388 108.8888 106.2746 121.1335 121.1421 117.724 122.064 118.9269 119.0092 116.7467 122.8953 120.358 120.3766 120.7475 118.8429 118.5136 120.5532 120.9332 120.7429 119.5113 119.7454 120.5833 118.2009 121.2101 120.0675 119.8977 120.0332 120.2516 119.8598 119.8886 119.5095 120.2026 120.2871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 4 4 4 6 6 6 8 8 8 3 3 3 12 12 12 24 24 24 3 3 3 5 5 5 24 24 24 2 2 2 4 4 4 25 25 25 3 3 3 26 26 26 27 27 27 5 5 28 28 29 29 3 3 14 14 3 3 10 10 7 7 8 8 2 2 38 38 39 39 8 8 40 40 10 10 41 41 1 1 14 14 13 13 20 20 13 13 19 19 17 17 43 43 17 17 44 44 19 19 46 46 20 20 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 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 23 23 23 23 23 23 23 14 18 4 7 25 4 7 25 6 30 31 6 30 31 17 38 39 17 38 39 5 12 24 5 12 24 5 12 24 9 26 27 9 26 27 9 26 27 10 14 10 14 10 14 32 33 34 32 33 34 32 33 34 2 7 25 2 7 25 2 7 25 35 36 37 35 36 37 35 36 37 10 28 29 10 28 29 10 28 29 2 30 31 2 30 31 2 30 31 8 15 8 15 8 15 7 15 7 15 16 40 16 40 18 41 18 41 19 20 19 20 19 20 1 18 1 18 16 42 16 42 15 42 15 42 21 43 21 43 22 44 22 44 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 -179.7367 0.2447 -59.7651 64.5654 -176.4362 168.9161 -66.7534 52.245 53.684 -69.1364 173.6259 -174.4325 62.747 -54.4906 -158.3225 78.3029 -38.2867 69.9015 -53.4731 -170.0628 -59.5115 175.0544 55.0399 58.3497 -67.0844 172.9011 -176.8815 57.6844 -62.3301 55.5253 -65.404 177.6148 -63.1946 175.8761 58.8949 174.3648 53.4355 -63.5457 -28.7103 154.5177 88.1129 -88.6591 -152.1942 31.0338 47.073 165.7017 -73.2777 -69.6186 49.0101 170.0308 170.3565 -71.0148 50.0059 62.3918 -64.9456 177.5672 -170.9507 61.7119 -55.7752 -52.4481 -179.7855 62.7274 174.5518 -66.2985 54.0127 50.8315 169.9812 -69.7076 -66.3925 52.7571 173.0683 -84.0583 154.4358 39.923 40.1181 -81.3878 164.0994 157.9499 36.444 -78.0688 -52.0816 71.7108 -171.1401 68.2291 -167.9785 -50.8294 -174.2472 -50.4548 66.6943 -10.2769 171.4967 110.9941 -67.2323 -134.121 47.6526 4.7291 -177.045 -178.4546 -0.2288 176.9788 -3.2673 0.1574 179.9113 178.5147 -1.504 0.2307 -179.788 -145.6089 36.5034 -19.7437 162.3686 95.3823 -82.5054 179.9036 -0.0783 0.1416 -179.8403 -0.1504 179.836 179.8683 -0.1453 -179.9097 0.1039 0.071 -179.9153 -177.3834 2.8568 0.5441 -179.2156 177.6051 -3.2461 -0.3145 178.8343 -0.3633 -179.9132 179.3959 -0.154 -0.0959 179.8886 -179.2188 0.7657 -0.0543 -179.7407 179.495 -0.1914 0.2819 179.9681 -179.7025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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AuxInfo=1/0/N:12,11,23,21,22,19,20,15,18,6,9,7,14,13,4,17,10,16,8,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s13;s15s16;s17;s17;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.046967 0.000000 4.965053 2.956928 0.000000 6.198699 2.484618 1.565920 0.000000 6.597624 1.491970 2.530624 1.549334 0.000000 5.574532 2.486379 1.568729 2.519798 2.919082 0.000000 5.772393 2.575379 3.027208 2.544390 1.559795 3.642348 0.000000 3.716298 3.552412 1.542765 2.546293 2.953698 2.527908 2.587562 0.000000 6.163190 1.484143 2.595044 2.963905 2.492802 1.537963 3.124769 3.066279 0.000000 4.245383 3.371441 2.580766 2.892239 2.598203 3.358435 1.527548 1.428447 3.245523 0.000000 5.106871 4.348732 1.549527 2.557410 3.909648 2.524250 4.453690 2.572062 3.920676 3.856572 0.000000 6.408261 3.859303 2.607941 1.544422 2.562567 3.936082 3.042274 3.146530 4.446160 3.347070 3.061523 0.000000 7.997890 1.478110 4.379502 3.826802 2.490827 3.820273 3.146439 4.719944 2.467825 4.189349 5.814936 5.026250 0.000000 2.401093 4.848292 2.567360 3.834651 4.366974 3.351926 3.869602 1.415160 4.085933 2.450107 2.946874 4.246935 5.981850 0.000000 3.743154 4.590703 3.870959 4.288726 3.900217 4.564748 2.535482 2.449885 4.352108 1.415834 4.986480 4.535911 5.152758 2.799441 0.000000 1.410510 5.758210 3.870921 4.973524 5.242409 4.566353 4.363122 2.459980 5.010468 2.836649 4.335569 5.235878 6.683508 1.409386 2.426941 0.000000 9.059769 2.511018 5.357541 4.930796 3.823084 4.429259 4.641074 5.889608 3.095816 5.550264 6.659033 6.251357 1.529082 7.062269 6.504992 7.826173 0.000000 2.481103 5.663694 4.397445 5.171110 5.067177 5.081513 3.851470 2.855786 5.134617 2.471992 5.204173 5.369974 6.337377 2.449629 1.409651 1.414122 7.589692 0.000000 9.741654 3.751886 6.534617 6.227329 5.020945 5.526679 5.564460 6.874214 4.090239 6.410737 7.880444 7.532035 2.556371 7.950200 7.155222 8.552364 1.416480 8.200359 0.000000 9.648796 2.952132 5.491459 5.029435 4.268043 4.464667 5.419596 6.349802 3.487006 6.278592 6.561840 6.382968 2.561943 7.513251 7.398398 8.463526 1.417475 8.423868 2.439844 0.000000 10.887192 4.919238 7.618917 7.354648 6.265903 6.462752 6.929197 8.080554 5.141321 7.733082 8.858935 8.707816 3.860504 9.107488 8.499973 9.757532 2.460455 9.486402 1.414073 2.823285 0.000000 10.799508 4.335599 6.739914 6.367385 5.676639 5.575341 6.810411 7.634570 4.670127 7.620163 7.703333 7.731128 3.861487 8.723612 8.702515 9.675322 2.457782 9.676691 2.819456 1.412246 2.444061 0.000000 11.380210 5.158685 7.712402 7.418958 6.544861 6.487959 7.470266 8.419997 5.387626 8.268924 8.784767 8.799206 4.374919 9.459782 9.198943 10.273750 2.846514 10.163610 2.449835 2.451898 1.413791 1.415384 0.000000 7.078699 2.621152 2.166757 1.109682 2.146399 2.657646 3.483716 3.481637 3.186516 3.945618 2.774609 2.170408 3.956846 4.683069 5.356364 5.919715 4.787644 6.214489 6.169177 4.577247 7.150747 5.827662 7.010102 0.000000 7.590931 2.089555 3.490563 2.170400 1.108817 3.900070 2.172246 3.973883 3.407284 3.490752 4.715419 2.753304 2.636025 5.386887 4.685938 6.220605 3.916313 5.940706 5.123441 4.301203 6.337242 5.690100 6.579410 2.471905 0.000000 6.517182 2.797500 2.182340 2.765967 3.354367 1.108142 4.408447 3.478937 2.169692 4.334060 2.674568 4.176253 4.123433 4.283261 5.609208 5.574405 4.473619 6.151472 5.664472 4.155616 6.437199 5.152264 6.222017 2.436401 4.141016 0.000000 5.047476 3.435132 2.199643 3.491250 3.908628 1.107203 4.365453 2.748244 2.170853 3.745299 2.780615 4.781027 4.629452 3.101828 4.725800 4.246212 5.123299 4.955031 6.055175 5.193553 6.914791 6.167777 6.968528 3.692730 4.941190 1.789319 0.000000 6.196346 3.458104 3.698464 2.949021 2.179396 4.572746 1.109707 3.235065 4.185092 2.156810 4.945031 2.880220 3.924741 4.430061 2.868043 4.811497 5.445932 4.184342 6.370397 6.196231 7.744269 7.599155 8.285290 3.893425 2.341151 5.259288 5.327260 0.000000 6.238986 2.706440 3.893640 3.489671 2.195306 4.169317 1.108204 3.376292 3.260730 2.170299 5.394576 4.111063 2.743459 4.547270 2.753046 4.846241 4.227062 4.120783 4.923023 5.244473 6.328059 6.579047 7.046133 4.304608 2.626907 4.959654 4.821078 1.764713 0.000000 5.511065 2.161828 2.945820 3.498173 2.858319 2.187715 2.894321 2.821352 1.117410 2.744643 4.343458 4.816365 2.781613 3.690352 3.579067 4.348733 3.576010 4.313432 4.294385 4.283671 5.441553 5.428499 5.931793 3.995213 3.835097 3.091326 2.452109 4.003346 2.833535 0.000000 6.928905 2.107610 3.538090 3.909810 3.423148 2.173492 4.140461 4.095351 1.105480 4.305894 4.686312 5.434639 2.656958 4.977334 5.317909 5.874198 2.691365 6.034082 3.538623 2.929553 4.379996 3.898127 4.534677 3.904498 4.187741 2.440419 2.545364 5.199172 4.112322 1.785451 0.000000 6.203928 4.471611 2.187951 2.693147 4.135234 2.835879 4.998621 3.517026 4.220497 4.680640 1.106363 3.214215 5.943746 4.039714 5.917192 5.433838 6.639173 6.253421 7.937121 6.318403 8.814607 7.384125 8.574548 2.458283 4.773753 2.535076 3.259328 5.455266 5.932374 4.874528 4.850540 0.000000 4.744384 4.929091 2.209755 3.520005 4.718297 2.690492 5.159310 2.936946 4.183661 4.344355 1.105555 4.138251 6.362846 2.863173 5.318180 4.215612 7.084260 5.292899 8.216612 6.974953 9.123882 8.017318 9.038686 3.705584 5.618902 2.869420 2.492942 5.761980 6.006113 4.513602 4.807022 1.779586 0.000000 4.914732 5.070132 2.215186 2.938438 4.341347 3.505278 4.662726 2.782099 4.784139 3.978956 1.103967 2.867591 6.504984 2.970506 4.966793 4.218770 7.491472 5.089833 8.719905 7.467685 9.769445 8.664348 9.748919 3.326376 5.058102 3.742865 3.746618 4.936275 5.691606 5.080454 5.647193 1.790866 1.785268 0.000000 7.393639 4.092660 3.560209 2.193657 2.749591 4.713014 3.315698 4.091901 4.986629 4.013367 4.095394 1.106776 5.043009 5.268772 5.147504 6.173132 6.266000 6.134181 7.545069 6.389575 8.712821 7.730206 8.798071 2.557439 2.477370 4.858632 5.656601 2.912005 4.263602 5.402835 5.920443 4.085704 5.186461 3.930588 0.000000 6.617955 4.658473 2.927207 2.198185 3.519843 4.290137 4.087362 3.654885 5.095242 4.170920 2.786532 1.104099 5.926999 4.519987 5.322171 5.603245 7.039001 5.960514 8.367128 7.000566 9.471883 8.284711 9.439841 2.475448 3.723092 4.360233 5.041610 3.955092 5.170263 5.549786 6.024963 2.752757 3.866144 2.390951 1.781677 0.000000 5.705010 4.303138 2.844929 2.208613 2.917498 4.301646 2.795182 2.805697 4.749198 2.818035 3.365226 1.104845 5.383923 3.764202 3.779669 4.532071 6.736017 4.551574 7.917992 7.058058 9.175564 8.440703 9.410559 3.104142 3.235260 4.775737 5.001835 2.457384 3.880744 4.868968 5.818218 3.822308 4.332419 2.956657 1.790154 1.782782 0.000000 7.631255 2.173680 4.711356 4.367559 2.949740 4.193226 3.035640 4.694300 2.729395 3.944235 6.228696 5.490577 1.120340 5.847787 4.640231 6.329767 2.159993 5.814141 2.630040 3.445282 4.036948 4.607915 4.848775 4.722930 3.242134 4.727233 4.831714 3.853099 2.299160 2.574631 2.964077 6.533803 6.697151 6.863457 5.577882 6.458027 5.636810 0.000000 8.609721 2.093086 4.860823 3.971284 2.554717 4.578305 3.223023 5.214391 3.394184 4.543694 6.261803 4.918798 1.109783 6.559476 5.497995 7.242702 2.160653 6.794292 3.101736 3.013456 4.346309 4.282257 4.826925 4.078710 2.224580 4.811257 5.492150 3.714149 2.841202 3.718406 3.698332 6.324624 6.951361 6.836584 4.695252 5.866205 5.306511 1.784276 0.000000 2.569408 5.391322 2.789729 4.221733 5.014838 3.463558 4.771973 2.190464 4.511411 3.452480 2.612223 4.645588 6.635784 1.093260 3.892131 2.148303 7.586370 3.423193 8.521481 7.869147 9.587472 9.007000 9.811462 4.891918 6.034359 4.220329 3.017330 5.341993 5.500330 4.288378 5.289685 3.682569 2.183142 2.655576 5.731590 4.678610 4.309991 6.611844 7.260448 0.000000 4.639333 4.939391 4.748459 4.910084 4.239227 5.373881 2.711439 3.441596 4.909291 2.170720 5.956462 5.082763 5.216327 3.896865 1.097425 3.420302 6.605450 2.166074 7.125630 7.638362 8.505511 8.937107 9.327315 5.967377 4.843523 6.393895 5.621109 2.833122 2.592304 4.095631 5.825565 6.827237 6.358522 5.928673 5.501307 5.973584 4.312437 4.565873 5.430074 4.989511 0.000000 2.755205 6.622488 5.495127 6.232875 6.041068 6.134281 4.718392 3.953580 6.099370 3.463644 6.269915 6.359088 7.163618 3.449091 2.183037 2.191110 8.407629 1.097813 8.899165 9.328591 10.185529 10.559605 10.955404 7.288837 6.861230 7.216206 5.952968 4.950892 4.838998 5.197642 6.948032 7.330858 6.312014 6.103616 7.068539 6.955915 5.475302 6.527340 7.597627 4.330331 2.499950 0.000000 9.521681 4.067725 6.776776 6.512337 5.177259 5.882223 5.411247 6.872962 4.362087 6.227807 8.212900 7.738661 2.755176 7.901832 6.777276 8.331895 2.177970 7.825204 1.097798 3.435367 2.178340 3.917214 3.442556 6.631327 5.311523 6.205937 6.353925 6.183874 4.597895 4.291423 3.968098 8.401241 8.545412 8.983163 7.758128 8.653247 7.981229 2.377475 3.250881 8.575710 6.614096 8.418651 0.000000 9.329148 2.620195 4.837326 4.270785 3.764960 3.944934 5.117491 5.883930 3.276741 5.958040 5.777009 5.587811 2.740068 7.077874 7.201199 8.145143 2.162911 8.211665 3.424260 1.095837 3.918881 2.190697 3.452236 3.662250 3.776087 3.470471 4.790761 5.836275 5.166222 4.247927 2.935492 5.420372 6.266007 6.663299 5.598406 6.108287 6.365225 3.779695 3.078485 7.363143 7.538186 9.183426 4.328464 0.000000 0.989155 7.680076 5.797179 6.945768 7.208850 6.395089 6.221407 4.441892 6.834061 4.720498 6.041035 7.098956 8.514766 3.240380 3.935881 1.987953 9.608628 2.540859 10.199147 10.300172 11.368524 11.454963 11.956687 7.879090 8.169911 7.381459 5.886165 6.579968 6.580095 6.076073 7.593303 7.144055 5.722218 5.813741 8.028861 7.375252 6.308691 8.040439 9.102633 3.541256 4.661380 2.393647 9.882037 10.043286 0.000000 11.512900 5.870957 8.550018 8.337669 7.189083 7.380899 7.712392 8.899248 6.017935 8.480545 9.821171 9.679337 4.733717 9.869987 9.123360 10.417615 3.450486 10.076963 2.178649 3.919446 1.096185 3.439362 2.179853 8.192234 7.268800 7.420845 7.754060 8.519556 7.010249 6.181231 5.248689 9.828605 10.044283 10.726586 9.684613 10.476819 10.087765 4.718962 5.193814 10.380080 9.053567 10.695192 2.505141 5.014975 11.931495 0.000000 11.369164 4.988946 7.120904 6.742693 6.261048 5.960198 7.524663 8.172634 5.294383 8.300109 7.904102 8.073404 4.737134 9.236653 9.460228 10.284262 3.448508 10.397429 3.915783 2.176726 3.438285 1.096340 2.179860 6.050421 6.246479 5.350143 6.541962 8.286453 7.412360 6.164263 4.526180 7.445956 8.198669 8.882249 8.068070 8.504223 8.876493 5.574092 5.099644 9.414167 9.768101 11.325667 5.013531 2.525998 12.081679 4.346750 0.000000 12.331955 6.224929 8.697430 8.437414 7.617118 7.420241 8.562586 9.441987 6.389649 9.335775 9.701739 9.823935 5.470883 10.442661 10.257928 11.265727 3.942536 11.189522 3.444077 3.445797 2.181536 2.183877 1.096023 7.972137 7.640256 7.087065 7.839717 9.379727 8.136648 6.937206 5.477812 9.443085 9.906515 10.692898 9.819082 10.424074 10.464448 5.923476 5.898880 10.746054 10.392985 11.971940 4.348556 4.361838 12.913751 2.513801 2.514471 0.000000 0.5200368 0.1350201 0.1272952 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= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15582 LenP2D= 49392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.18D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 270 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.483902177562 -943.624930098003 -0.141027920442 -943.882984431458 -0.258054333454 -943.889206461931 -0.006222030474 -943.908651294982 -0.019444833051 -943.909360068744 -0.000708773762 -943.909397006959 -0.000036938216 -943.909405207390 -0.000008200431 -943.909633410430 -0.000228203040 -943.909634043955 -0.000000633525 -943.909634239787 -0.000000195832 -943.909634726976 -0.000000487189 -943.909634751102 -0.000000024125 -943.909634751782 -0.000000000680 -943.909634751949 -0.000000000167 -943.909634751961 -0.000000000012 -943.909634751937 0.000000000024 -943.909634752 17 9.402123753895e+02 -6.080251580657e+03 2.253506193968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71229565e-02 -2.65311169e-01 6.23471721e-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 8 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 -0.018710430 -0.005893000 -0.028685480 0.003390076 0.005511368 -0.003631554 -0.000902696 0.003049863 -0.005545946 -0.004552362 -0.000888952 0.004010922 -0.002516763 0.005789338 -0.004703865 0.000486729 0.001909777 0.003599427 -0.003754082 0.003425173 -0.000471747 0.000238465 0.003890173 -0.000813460 -0.008780224 0.006411013 -0.016339831 0.006471896 0.001659745 0.005219904 -0.002684729 -0.002581459 0.001454627 -0.000848517 -0.002022003 -0.000717102 0.007860048 0.003229598 0.005684211 0.000533893 0.004680214 -0.009883717 0.002344475 0.001198204 -0.000116843 0.014870698 0.010834822 0.004981778 -0.020771759 0.006704011 0.015360062 0.001512269 -0.004858717 0.016827453 0.003470271 -0.014737578 -0.003629849 0.009584857 0.009769128 -0.001211946 0.001190179 -0.011984089 -0.005061608 0.009569088 0.008565520 -0.001583052 0.011047650 -0.003801843 -0.006703080 0.006080281 -0.002116177 -0.004392231 0.004379723 0.003427747 0.003944617 0.002171224 0.005895197 -0.001699600 -0.003859105 -0.004662169 -0.002345965 -0.000719267 0.004388074 0.006378264 0.005281609 -0.004225228 0.004030067 -0.006031165 -0.011492336 0.005120226 0.009755495 -0.001977347 0.003207727 0.004829545 0.004360207 -0.000611797 -0.001283005 -0.004566587 -0.004581547 -0.004976400 0.001911237 0.001946428 0.003599936 0.003749015 0.005353549 -0.002873728 0.003557187 -0.004172493 -0.005576870 -0.004427304 0.003039281 -0.005425504 -0.012878878 0.005827248 -0.002222370 0.007163971 0.002712261 -0.002311774 0.001478154 -0.004776162 0.002497614 -0.000479522 0.005845588 -0.005553203 -0.006364410 0.003210127 -0.005993290 -0.002452459 0.002364543 -0.003014909 0.005414803 0.003002210 -0.009852548 -0.011395226 0.005046307 0.000746793 -0.006313922 -0.002714927 0.005519708 0.004115385 -0.000610776 0.005782175 -0.001969720 -0.003162246 0.028685480 0.006631875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.926693682741 -943.926790282904 -0.000096600163 -943.926790370764 -0.000000087860 -943.927303123284 -0.000512752520 -943.927303875538 -0.000000752254 -943.927303873465 0.000000002072 -943.927304435283 -0.000000561818 -943.927304460795 -0.000000025512 -943.927304462282 -0.000000001487 -943.927304462445 -0.000000000164 -943.927304462427 0.000000000019 -943.927304462 11 9.389541915655e+02 -6.026290405306e+03 2.227309070904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787184 -13.981958 -9.960734 -9.922069 -9.920294 -9.911514 -9.907089 -9.906799 -9.906176 -9.904110 -9.902976 -9.901332 -9.901279 -9.900099 -9.899793 -9.898916 -9.894752 -9.893551 -9.893358 -9.892573 -9.886667 -9.878794 -9.877266 -0.963576 -0.841161 -0.782082 -0.768211 -0.741643 -0.711333 -0.687580 -0.678215 -0.668827 -0.666459 -0.640490 -0.627319 -0.599699 -0.590500 -0.557251 -0.547109 -0.539735 -0.531687 -0.517607 -0.507744 -0.489794 -0.453926 -0.445392 -0.437439 -0.429018 -0.418808 -0.411668 -0.404151 -0.398427 -0.389416 -0.385263 -0.378704 -0.375296 -0.365593 -0.363783 -0.355821 -0.351630 -0.349713 -0.344126 -0.340880 -0.337617 -0.331567 -0.323562 -0.318966 -0.312404 -0.309661 -0.305188 -0.294471 -0.292017 -0.291145 -0.285860 -0.272658 -0.264058 -0.261364 -0.251724 -0.219552 -0.215563 -0.212688 -0.187153 -0.157991 -0.035139 -0.032348 -0.031430 -0.019339 0.035731 0.077567 0.079247 0.087745 0.093890 0.095669 0.098209 0.105487 0.117536 0.119816 0.121454 0.122944 0.128932 0.133675 0.136350 0.138359 0.140379 0.142176 0.147138 0.150043 0.154410 0.161002 0.164177 0.168138 0.172429 0.174629 0.176455 0.181666 0.189111 0.191896 0.194909 0.202532 0.206605 0.210008 0.212834 0.219375 0.224309 0.229582 0.235428 0.240748 0.251844 0.259353 0.260602 0.266504 0.270749 0.279719 0.281635 0.287158 0.294389 0.299394 0.305153 0.308437 0.315379 0.315751 0.327712 0.329864 0.333076 0.344867 0.346421 0.351418 0.354499 0.359637 0.363983 0.365865 0.366972 0.374720 0.381537 0.383976 0.388431 0.395379 0.400887 0.403928 0.409936 0.412273 0.414920 0.419623 0.420915 0.428593 0.433030 0.438558 0.450505 0.452725 0.457555 0.462692 0.470050 0.480486 0.487755 0.493557 0.504235 0.510645 0.515188 0.522316 0.532224 0.534542 0.549773 0.553748 0.575332 0.584856 0.602188 0.608246 0.612819 0.624437 0.631810 0.636827 0.641850 0.657409 0.675419 0.682333 0.691948 0.714287 0.721292 0.725029 0.726021 0.752131 0.762069 0.781734 0.809461 0.823610 0.844864 0.878802 0.888441 0.894431 0.907877 0.912692 0.921555 0.930296 0.936899 0.954508 0.958504 0.972042 0.989689 0.999782 1.010158 1.018629 1.031179 1.046507 1.056053 1.070526 1.075684 1.080770 1.091671 1.094556 1.108757 1.117332 1.132438 1.139391 1.147087 1.154754 1.165296 1.178223 1.188450 1.201943 1.205241 1.222614 1.255686 1.266069 1.270977 1.291684 1.313852 1.328955 1.344226 1.379289 1.412775 1.450376 1.470236 1.492882 1.503630 1.586221 1.664551 1.739252 22.328178 22.348274 22.521325 22.544097 22.563898 22.572155 22.602776 22.605664 22.624241 22.641125 22.650232 22.676065 22.684073 22.695491 22.699050 22.722457 22.726260 22.739876 22.761335 22.784980 22.816214 31.583478 41.526443 29.117019 22.048232 15.956506 15.958359 15.957065 15.958787 15.955125 15.953779 15.957395 15.954436 15.954095 15.954483 15.955960 15.955924 15.956263 15.954937 15.957192 15.954448 15.955776 15.952748 15.956286 15.955868 15.956263 2.581206 1.640106 1.480271 1.504658 1.460197 1.430607 1.549355 1.584604 1.588147 1.605555 1.513539 1.526556 1.485387 1.483942 1.442082 1.501465 1.432779 1.544636 1.387201 1.456982 1.509332 1.016705 1.302000 1.163562 1.253491 1.252786 1.268835 1.116919 1.202938 1.248407 1.239550 1.224653 1.292968 1.148993 1.194196 1.157241 1.237186 1.249560 1.330322 1.247814 1.270981 1.194258 1.360542 1.260082 1.123882 1.328234 1.451257 1.531919 1.484945 1.373446 1.328896 1.505062 1.410654 1.421608 1.461511 1.128486 1.207737 1.191053 1.625599 1.723265 1.383512 1.367418 1.398661 1.629343 1.468850 1.127648 1.208094 1.455512 1.390346 1.392484 1.195737 1.254418 1.173426 1.217581 1.608225 1.215931 1.238381 1.243457 1.459388 1.204854 1.160244 1.234809 1.179713 1.252909 1.371116 1.330821 1.258214 1.258649 1.241481 1.301400 1.198626 1.379084 1.305860 1.203808 1.541230 1.398902 1.412660 1.379489 1.254648 1.366752 1.338788 1.406546 1.299346 1.448044 1.353594 1.545150 1.376567 1.494678 1.415999 1.461431 1.356195 1.296600 1.418930 1.479877 1.692850 1.334894 1.494085 1.454046 1.559605 1.526638 1.742444 1.583972 1.568111 1.823829 1.971388 1.974007 1.837712 2.083124 1.675481 1.875541 1.937687 1.780575 1.841055 1.946598 1.760226 1.936340 1.784594 2.076296 2.060506 2.059934 1.954174 1.856071 1.993985 2.120748 2.072630 2.205317 1.760995 2.178955 1.844752 2.352267 2.099333 1.995415 1.730030 2.023840 2.210775 1.902239 1.776170 2.205518 2.010949 1.958362 2.222518 2.036275 2.254083 2.452809 2.368028 2.497037 2.546441 2.397802 3.007304 2.145100 2.023768 2.089660 2.422723 2.515300 2.321302 2.572908 2.638450 2.364529 2.390504 2.325034 2.464021 2.255454 2.264689 2.682016 2.957434 2.799564 2.904916 2.806834 2.812708 2.842510 3.048619 2.721965 2.968852 2.956043 2.896249 2.887946 2.809968 2.885728 2.828342 2.656869 2.970670 2.945819 2.883640 2.954780 2.715333 2.761516 2.962835 2.825827 2.761348 2.709357 2.642694 2.732998 2.645394 2.614213 2.616762 2.760187 2.726987 2.807667 3.005923 2.777318 2.853020 2.774113 3.000967 2.885428 2.777943 2.903685 2.934090 2.934320 3.045743 3.046547 3.059381 3.154418 4.129621 5.021298 57.408413 57.407893 57.412927 57.411339 57.406157 57.404847 57.406379 57.408840 57.404913 57.399688 57.397794 57.398276 57.392375 57.396370 57.385184 57.400849 57.397976 57.391616 57.398383 57.381211 57.389186 80.072100 105.845404 9.389541915655D+02 PT6944S 2017-06-20T12:21:19.000+02:00 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 O 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 -0.417592 -0.034343 0.218373 -0.095472 -0.187836 -0.508119 -0.621321 0.332421 -0.414873 0.280345 -0.813983 -0.811526 -0.552058 -0.576403 -0.384137 0.316322 0.495720 -0.475191 -0.407573 -0.421060 -0.255492 -0.239583 -0.245449 0.221193 0.222422 0.220112 0.205912 0.240478 0.233961 0.205084 0.248268 0.223405 0.214961 0.236095 0.212400 0.233084 0.241975 0.189018 0.214219 0.258577 0.239896 0.218487 0.252012 0.243443 0.353240 0.230218 0.228835 0.231538 0.00000 -9.91151 -9.90709 -9.90680 -9.90618 -9.90411 -9.90298 -9.90133 -9.90128 -9.90010 -9.89979 -9.89892 -9.89475 -9.89355 -9.89336 -9.89257 -9.88667 -9.87879 -9.87727 -0.96358 -0.84116 -0.78208 -0.76821 -0.74164 -0.71133 -0.68758 -0.67821 -0.66883 -0.66646 -0.64049 -0.62732 -0.59970 -0.59050 -0.55725 -0.54711 -0.53973 -0.53169 -0.51761 -0.50774 -0.48979 -0.45393 -0.44539 -0.43744 -0.42902 -0.41881 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1.17440 0.81370 0.74931 0.46305 0.85813 0.82872 0.89049 0.00569 0.09245 -0.19047 1.17430 0.81415 0.72780 0.65532 0.92079 0.87385 0.84568 0.15066 0.14804 0.09518 1.17435 0.81384 0.74709 0.43682 0.85877 0.84666 0.88906 0.04620 0.03436 -0.12745 1.17424 0.81423 0.72303 0.73231 0.91399 0.90077 0.89485 0.23107 0.21021 0.20407 1.17422 0.81428 0.72018 0.73084 0.90379 0.90525 0.90566 0.20515 0.22168 0.21829 1.17430 0.81411 0.72930 0.68240 0.84812 0.92218 0.87684 0.08274 0.21874 0.15187 1.17428 0.81397 0.74410 0.57287 0.87558 0.84962 0.92295 0.19274 0.15223 0.24596 1.17437 0.81401 0.74965 0.55580 0.86258 0.84505 0.91010 0.11267 0.14949 0.19915 1.17446 0.81395 0.77244 0.33593 0.78651 0.86141 0.88062 0.07033 0.06870 -0.03378 1.17442 0.81394 0.75661 0.40409 0.87015 0.88126 0.82380 -0.07385 -0.15659 0.04856 1.17431 0.81412 0.74106 0.55770 0.88548 0.86664 0.88615 0.19492 0.22418 0.08153 1.17439 0.81405 0.75053 0.55744 0.89084 0.88862 0.83333 0.12897 0.17872 0.23585 1.17438 0.81401 0.75128 0.55949 0.89263 0.89636 0.82393 0.07789 0.22824 0.16633 1.17442 0.81415 0.75522 0.51950 0.88719 0.89324 0.82195 0.07951 0.14750 0.12937 1.17442 0.81414 0.75476 0.52447 0.88623 0.88511 0.83139 0.04642 0.09861 0.21416 1.17442 0.81417 0.75483 0.53338 0.90012 0.87510 0.82688 0.16483 0.03812 0.16518 0.51525 0.27452 0.51948 0.26590 0.51312 0.27172 0.51307 0.28677 0.51149 0.25254 0.51371 0.25378 0.51324 0.27141 0.51545 0.25431 0.51116 0.27007 0.51281 0.27463 0.51177 0.25481 0.51089 0.27974 0.51285 0.25755 0.51175 0.24853 0.51273 0.30079 0.51258 0.26522 0.51372 0.22711 0.51691 0.25075 0.51376 0.26776 0.51643 0.25309 0.51206 0.22358 0.48588 0.16198 0.51646 0.26051 0.51647 0.26049 0.51616 0.25795 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 O 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 -0.440005 -0.088647 0.203641 -0.081012 -0.182297 -0.474251 -0.610808 0.314528 -0.405777 0.280314 -0.798758 -0.799327 -0.500609 -0.544300 -0.372874 0.269433 0.457608 -0.426092 -0.452751 -0.384529 -0.222047 -0.229698 -0.247042 0.210223 0.214618 0.215164 0.200167 0.235966 0.232516 0.215353 0.230245 0.218767 0.212561 0.233427 0.209366 0.229601 0.239717 0.186484 0.222203 0.259170 0.232342 0.218476 0.230484 0.264357 0.352137 0.223023 0.223036 0.225896 0.00000 -2.02380236e-01 -3.03448473e-01 6.33075393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5144 -0.7713 1.6091 1.8571 -135.1161 -129.5137 -134.8290 5.6033 -8.1070 -6.3429 -1.9632 3.6392 -1.6761 5.6033 -8.1070 -6.3429 -2.2288 -38.8432 16.8389 -19.8349 -86.9851 8.6475 11.7908 -1.2963 12.2296 5.7761 -8449.7748 -1735.8410 -1249.8430 397.1940 -423.0821 218.8505 61.7587 -57.6977 73.9841 -1503.8428 -1787.9187 -501.1520 -90.9046 -16.0649 47.9606 0 -943.9273045 8.859E-9 1.468E-5 -1.4595785,2.7056844,-1.2461059,4.1659425,-6.0273741,-4.7158046 C01 [X(C21H25N1O1)] -0.2023802 -0.3034485 0.6330754 @ -0.000042166 -0.000018942 -0.000015420 -0.000058960 0.000008176 0.000003849 -0.000019404 -0.000005195 0.000006503 0.000001528 0.000004761 0.000010500 0.000046726 -0.000000241 -0.000035469 0.000021682 -0.000023989 -0.000012409 -0.000014945 -0.000006328 0.000002548 -0.000001377 0.000003648 -0.000008059 -0.000001242 0.000027588 0.000018027 0.000002269 -0.000022600 0.000023782 0.000003672 -0.000013817 -0.000010567 0.000000631 -0.000009355 -0.000009317 0.000022405 0.000013667 -0.000015039 -0.000000746 -0.000017583 -0.000006107 0.000011310 0.000002948 0.000004337 0.000056943 -0.000002854 0.000047051 0.000008422 0.000012342 -0.000005037 -0.000019765 -0.000010689 -0.000010025 0.000018346 0.000005145 0.000003579 -0.000026211 0.000017515 0.000015770 -0.000007131 0.000013625 0.000005265 0.000011073 0.000000396 -0.000016522 0.000004547 0.000032342 -0.000003274 -0.000007038 0.000001465 0.000000100 -0.000006847 0.000007214 0.000001778 -0.000009893 0.000004276 -0.000005632 -0.000003424 0.000002092 0.000006477 -0.000006624 -0.000002820 -0.000000775 0.000008909 0.000011020 -0.000000345 0.000001214 -0.000009294 0.000006449 -0.000000338 0.000006295 -0.000006335 -0.000011349 -0.000007934 -0.000002843 -0.000002646 -0.000007724 -0.000000611 -0.000006421 -0.000014071 -0.000001558 -0.000009763 -0.000002059 -0.000003725 -0.000008102 -0.000010311 -0.000002614 -0.000006714 -0.000006008 0.000000299 0.000001549 0.000001132 0.000007448 -0.000000579 0.000004582 -0.000000860 -0.000002995 -0.000023689 0.000008270 0.000009915 -0.000003357 0.000003997 0.000016073 -0.000012432 0.000006873 0.000004454 0.000018516 0.000000597 -0.000002967 0.000002743 -0.000013548 0.000016984 -0.000026260 0.000006961 0.000009270 0.000020675 -0.000001285 -0.000001363 0.000017693 0.000001466 0.000001089 0.000017697 -0.000004551 282.2307999999998 AuxInfo=1/0/N:12,11,23,21,22,19,20,15,18,6,9,7,14,13,4,17,10,16,8,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s13;s15s16;s17;s17;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000090748 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:12,11,23,21,22,19,20,15,18,6,9,7,14,13,4,17,10,16,8,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s13;s15s16;s17;s17;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11999.inp" -scrdir="/scratch/" chk=000090748-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 000090748 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000551 0.000136 0.084480 0.025050 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.717397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.0998220347 280 652 280 83 83 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:12,11,23,21,22,19,20,15,18,6,9,7,14,13,4,17,10,16,8,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s13;s15s16;s17;s17;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.046967 0.000000 4.965053 2.956928 0.000000 6.198699 2.484619 1.565920 0.000000 6.597625 1.491971 2.530625 1.549334 0.000000 5.574531 2.486380 1.568729 2.519798 2.919083 0.000000 5.772392 2.575379 3.027208 2.544390 1.559795 3.642348 0.000000 3.716298 3.552413 1.542766 2.546294 2.953698 2.527908 2.587562 0.000000 6.163190 1.484143 2.595044 2.963905 2.492803 1.537963 3.124768 3.066278 0.000000 4.245382 3.371441 2.580767 2.892239 2.598204 3.358435 1.527548 1.428447 3.245523 0.000000 5.106871 4.348732 1.549527 2.557410 3.909648 2.524250 4.453690 2.572063 3.920676 3.856572 0.000000 6.408261 3.859304 2.607940 1.544422 2.562567 3.936082 3.042274 3.146530 4.446160 3.347070 3.061523 0.000000 7.997890 1.478110 4.379502 3.826803 2.490827 3.820274 3.146438 4.719944 2.467826 4.189350 5.814937 5.026250 0.000000 2.401093 4.848292 2.567360 3.834651 4.366974 3.351926 3.869602 1.415159 4.085933 2.450106 2.946875 4.246934 5.981850 0.000000 3.743154 4.590703 3.870960 4.288726 3.900218 4.564748 2.535481 2.449884 4.352108 1.415834 4.986480 4.535911 5.152758 2.799440 0.000000 1.410510 5.758210 3.870921 4.973523 5.242409 4.566352 4.363121 2.459979 5.010467 2.836648 4.335569 5.235877 6.683508 1.409385 2.426941 0.000000 9.059769 2.511017 5.357541 4.930796 3.823085 4.429260 4.641074 5.889608 3.095817 5.550264 6.659033 6.251358 1.529082 7.062269 6.504992 7.826173 0.000000 2.481102 5.663694 4.397445 5.171110 5.067178 5.081513 3.851469 2.855786 5.134617 2.471991 5.204173 5.369974 6.337378 2.449629 1.409652 1.414121 7.589692 0.000000 9.741653 3.751886 6.534617 6.227329 5.020945 5.526679 5.564460 6.874213 4.090239 6.410737 7.880444 7.532035 2.556371 7.950200 7.155222 8.552364 1.416480 8.200360 0.000000 9.648795 2.952131 5.491459 5.029435 4.268043 4.464667 5.419596 6.349802 3.487005 6.278592 6.561840 6.382968 2.561943 7.513250 7.398397 8.463525 1.417475 8.423868 2.439844 0.000000 10.887192 4.919237 7.618916 7.354648 6.265903 6.462753 6.929197 8.080554 5.141321 7.733083 8.858935 8.707816 3.860504 9.107488 8.499973 9.757532 2.460454 9.486402 1.414073 2.823285 0.000000 10.799508 4.335599 6.739913 6.367385 5.676639 5.575342 6.810411 7.634570 4.670127 7.620163 7.703333 7.731129 3.861487 8.723611 8.702514 9.675322 2.457782 9.676691 2.819455 1.412246 2.444060 0.000000 11.380210 5.158684 7.712401 7.418958 6.544861 6.487959 7.470265 8.419996 5.387626 8.268924 8.784766 8.799206 4.374919 9.459781 9.198943 10.273750 2.846513 10.163610 2.449835 2.451898 1.413791 1.415383 0.000000 7.078699 2.621153 2.166756 1.109682 2.146399 2.657646 3.483716 3.481637 3.186516 3.945618 2.774609 2.170408 3.956847 4.683069 5.356364 5.919715 4.787645 6.214489 6.169177 4.577247 7.150747 5.827662 7.010102 0.000000 7.590930 2.089556 3.490563 2.170400 1.108816 3.900070 2.172246 3.973883 3.407284 3.490752 4.715420 2.753304 2.636025 5.386887 4.685937 6.220605 3.916313 5.940706 5.123442 4.301203 6.337243 5.690100 6.579410 2.471905 0.000000 6.517182 2.797500 2.182340 2.765967 3.354368 1.108143 4.408447 3.478938 2.169692 4.334061 2.674568 4.176254 4.123434 4.283262 5.609209 5.574406 4.473620 6.151473 5.664472 4.155616 6.437199 5.152264 6.222017 2.436401 4.141017 0.000000 5.047476 3.435132 2.199643 3.491250 3.908628 1.107202 4.365453 2.748244 2.170853 3.745299 2.780615 4.781027 4.629453 3.101828 4.725800 4.246212 5.123299 4.955031 6.055174 5.193552 6.914791 6.167777 6.968527 3.692730 4.941190 1.789319 0.000000 6.196346 3.458106 3.698464 2.949022 2.179397 4.572746 1.109708 3.235065 4.185093 2.156811 4.945031 2.880219 3.924742 4.430061 2.868043 4.811497 5.445933 4.184343 6.370398 6.196231 7.744269 7.599156 8.285290 3.893426 2.341151 5.259289 5.327261 0.000000 6.238985 2.706441 3.893640 3.489671 2.195307 4.169317 1.108204 3.376292 3.260730 2.170300 5.394576 4.111063 2.743459 4.547270 2.753046 4.846240 4.227062 4.120783 4.923023 5.244472 6.328059 6.579047 7.046133 4.304608 2.626907 4.959655 4.821078 1.764713 0.000000 5.511064 2.161829 2.945820 3.498173 2.858320 2.187715 2.894321 2.821351 1.117410 2.744643 4.343458 4.816365 2.781614 3.690352 3.579066 4.348733 3.576011 4.313432 4.294385 4.283671 5.441553 5.428499 5.931793 3.995214 3.835097 3.091327 2.452108 4.003347 2.833536 0.000000 6.928905 2.107610 3.538090 3.909810 3.423149 2.173492 4.140461 4.095351 1.105480 4.305895 4.686312 5.434639 2.656959 4.977334 5.317910 5.874198 2.691366 6.034083 3.538623 2.929552 4.379996 3.898127 4.534676 3.904498 4.187741 2.440419 2.545364 5.199173 4.112322 1.785452 0.000000 6.203928 4.471611 2.187950 2.693146 4.135234 2.835878 4.998621 3.517027 4.220497 4.680640 1.106363 3.214215 5.943746 4.039715 5.917192 5.433838 6.639173 6.253421 7.937120 6.318402 8.814606 7.384125 8.574548 2.458282 4.773752 2.535075 3.259327 5.455265 5.932374 4.874528 4.850540 0.000000 4.744384 4.929091 2.209756 3.520005 4.718298 2.690492 5.159310 2.936947 4.183662 4.344355 1.105555 4.138252 6.362846 2.863173 5.318180 4.215612 7.084260 5.292899 8.216612 6.974952 9.123882 8.017319 9.038686 3.705584 5.618902 2.869420 2.492942 5.761981 6.006113 4.513602 4.807022 1.779586 0.000000 4.914732 5.070132 2.215186 2.938438 4.341348 3.505278 4.662726 2.782099 4.784139 3.978957 1.103967 2.867591 6.504984 2.970506 4.966793 4.218770 7.491473 5.089834 8.719905 7.467684 9.769444 8.664348 9.748919 3.326376 5.058102 3.742865 3.746618 4.936275 5.691606 5.080454 5.647193 1.790866 1.785267 0.000000 7.393638 4.092661 3.560209 2.193657 2.749591 4.713014 3.315698 4.091901 4.986629 4.013367 4.095394 1.106775 5.043009 5.268771 5.147503 6.173132 6.266001 6.134181 7.545070 6.389575 8.712821 7.730207 8.798071 2.557439 2.477370 4.858633 5.656601 2.912005 4.263602 5.402835 5.920444 4.085704 5.186461 3.930588 0.000000 6.617955 4.658473 2.927207 2.198184 3.519843 4.290137 4.087362 3.654885 5.095241 4.170920 2.786531 1.104099 5.926999 4.519987 5.322171 5.603244 7.039001 5.960513 8.367128 7.000566 9.471882 8.284711 9.439841 2.475447 3.723092 4.360232 5.041610 3.955092 5.170263 5.549786 6.024963 2.752757 3.866144 2.390951 1.781677 0.000000 5.705010 4.303139 2.844929 2.208613 2.917498 4.301646 2.795182 2.805697 4.749198 2.818035 3.365227 1.104845 5.383923 3.764202 3.779668 4.532070 6.736017 4.551574 7.917993 7.058058 9.175565 8.440703 9.410559 3.104143 3.235260 4.775738 5.001835 2.457383 3.880744 4.868968 5.818219 3.822308 4.332420 2.956658 1.790154 1.782783 0.000000 7.631255 2.173680 4.711356 4.367560 2.949741 4.193227 3.035640 4.694301 2.729396 3.944236 6.228697 5.490577 1.120339 5.847787 4.640232 6.329768 2.159993 5.814141 2.630040 3.445281 4.036947 4.607914 4.848775 4.722931 3.242134 4.727234 4.831715 3.853100 2.299160 2.574632 2.964078 6.533803 6.697152 6.863457 5.577882 6.458027 5.636810 0.000000 8.609721 2.093086 4.860823 3.971284 2.554717 4.578305 3.223023 5.214391 3.394184 4.543694 6.261804 4.918798 1.109782 6.559476 5.497995 7.242702 2.160653 6.794293 3.101737 3.013456 4.346308 4.282257 4.826924 4.078711 2.224580 4.811257 5.492150 3.714149 2.841202 3.718406 3.698333 6.324624 6.951362 6.836584 4.695252 5.866205 5.306512 1.784276 0.000000 2.569408 5.391323 2.789729 4.221733 5.014839 3.463557 4.771973 2.190465 4.511411 3.452480 2.612223 4.645589 6.635785 1.093260 3.892132 2.148303 7.586371 3.423193 8.521481 7.869147 9.587472 9.007000 9.811462 4.891918 6.034360 4.220329 3.017330 5.341994 5.500331 4.288378 5.289685 3.682569 2.183142 2.655576 5.731591 4.678610 4.309991 6.611845 7.260448 0.000000 4.639333 4.939391 4.748459 4.910083 4.239227 5.373880 2.711439 3.441595 4.909290 2.170719 5.956462 5.082762 5.216326 3.896864 1.097425 3.420301 6.605449 2.166075 7.125629 7.638361 8.505511 8.937106 9.327314 5.967377 4.843522 6.393895 5.621108 2.833122 2.592304 4.095631 5.825564 6.827236 6.358522 5.928673 5.501307 5.973584 4.312436 4.565873 5.430074 4.989511 0.000000 2.755205 6.622489 5.495128 6.232875 6.041069 6.134281 4.718392 3.953580 6.099369 3.463644 6.269915 6.359087 7.163619 3.449091 2.183037 2.191110 8.407630 1.097813 8.899165 9.328591 10.185529 10.559605 10.955404 7.288837 6.861230 7.216206 5.952968 4.950892 4.838998 5.197642 6.948033 7.330858 6.312015 6.103616 7.068539 6.955915 5.475302 6.527341 7.597627 4.330331 2.499950 0.000000 9.521681 4.067724 6.776777 6.512337 5.177259 5.882224 5.411246 6.872962 4.362087 6.227807 8.212901 7.738661 2.755176 7.901832 6.777276 8.331895 2.177970 7.825205 1.097798 3.435367 2.178340 3.917214 3.442556 6.631328 5.311524 6.205938 6.353925 6.183875 4.597895 4.291423 3.968099 8.401240 8.545413 8.983163 7.758128 8.653247 7.981230 2.377474 3.250881 8.575710 6.614095 8.418651 0.000000 9.329148 2.620195 4.837326 4.270785 3.764960 3.944935 5.117491 5.883930 3.276741 5.958041 5.777009 5.587811 2.740068 7.077874 7.201199 8.145143 2.162912 8.211666 3.424261 1.095837 3.918882 2.190697 3.452235 3.662250 3.776087 3.470471 4.790761 5.836276 5.166222 4.247928 2.935492 5.420372 6.266007 6.663299 5.598406 6.108287 6.365225 3.779696 3.078485 7.363143 7.538186 9.183426 4.328465 0.000000 0.989155 7.680076 5.797180 6.945768 7.208851 6.395088 6.221407 4.441892 6.834061 4.720498 6.041035 7.098955 8.514766 3.240380 3.935882 1.987953 9.608628 2.540859 10.199147 10.300171 11.368524 11.454963 11.956687 7.879090 8.169911 7.381459 5.886165 6.579968 6.580095 6.076073 7.593303 7.144055 5.722218 5.813741 8.028861 7.375251 6.308691 8.040440 9.102633 3.541256 4.661380 2.393648 9.882037 10.043286 0.000000 11.512899 5.870957 8.550018 8.337669 7.189083 7.380899 7.712391 8.899248 6.017935 8.480545 9.821171 9.679337 4.733717 9.869987 9.123360 10.417615 3.450486 10.076963 2.178649 3.919446 1.096185 3.439362 2.179853 8.192234 7.268800 7.420845 7.754060 8.519557 7.010249 6.181231 5.248689 9.828605 10.044283 10.726585 9.684614 10.476819 10.087765 4.718962 5.193814 10.380080 9.053567 10.695192 2.505142 5.014975 11.931496 0.000000 11.369163 4.988945 7.120903 6.742692 6.261048 5.960198 7.524663 8.172633 5.294383 8.300109 7.904102 8.073404 4.737134 9.236652 9.460227 10.284261 3.448508 10.397429 3.915783 2.176726 3.438285 1.096340 2.179860 6.050420 6.246480 5.350142 6.541962 8.286453 7.412360 6.164263 4.526179 7.445955 8.198669 8.882248 8.068070 8.504223 8.876493 5.574092 5.099644 9.414166 9.768100 11.325667 5.013531 2.525997 12.081679 4.346750 0.000000 12.331956 6.224929 8.697430 8.437414 7.617119 7.420242 8.562586 9.441988 6.389649 9.335776 9.701740 9.823936 5.470884 10.442661 10.257928 11.265727 3.942537 11.189523 3.444078 3.445797 2.181537 2.183877 1.096024 7.972138 7.640256 7.087066 7.839718 9.379728 8.136648 6.937206 5.477812 9.443085 9.906515 10.692898 9.819083 10.424075 10.464448 5.923476 5.898881 10.746055 10.392985 11.971941 4.348557 4.361839 12.913751 2.513801 2.514472 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:12,11,23,21,22,19,20,15,18,6,9,7,14,13,4,17,10,16,8,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,16.3,17.3,18.3,19.3/rA:48ONCCCCCC3CC3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s3;s2s6;s7s8;s3;s4;s2;s8;s10;s1s14;s13;s15s16;s17;s17;s19;s20;s21s22;s4;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5200368 0.1350201 0.1272952 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= 17766 NPrTT= 89811 LenC2= 15582 LenP2D= 49392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.18D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.530550124281 -943.656500399120 -0.125950274839 -943.898854169898 -0.242353770779 -943.908877997136 -0.010023827238 -943.926517439021 -0.017639441885 -943.927300655438 -0.000783216417 -943.927335821202 -0.000035165764 -943.927345838931 -0.000010017729 -943.927344471050 0.000001367881 -943.927344948926 -0.000000477877 -943.927345317360 -0.000000368434 -943.927345974357 -0.000000656997 -943.927346003324 -0.000000028967 -943.927346003949 -0.000000000625 -943.927346004020 -0.000000000071 -943.927346004097 -0.000000000078 -943.927346004073 0.000000000024 -943.927346004 17 9.389539475341e+02 -6.026290481835e+03 2.227309366262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945411. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.73D+02 7.54D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.35D+01 1.86D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.82D-01 4.66D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.57D-05 5.20D-04. 76 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.41D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.17D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.57D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 659 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.311 12.353 217.513 -2.870 -17.188 185.676 431.149 33.291 416.734 3.591 -55.291 356.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6245.300S 2017-06-20T12:47:32.000+02:00 -18.78718 -13.98193 -9.96074 -9.92207 -9.92029 -9.91153 -9.90708 -9.90680 -9.90617 -9.90412 -9.90296 -9.90133 -9.90127 -9.90009 -9.89979 -9.89891 -9.89477 -9.89355 -9.89333 -9.89260 -9.88666 -9.87880 -9.87728 -0.96357 -0.84116 -0.78210 -0.76820 -0.74165 -0.71133 -0.68758 -0.67821 -0.66882 -0.66646 -0.64049 -0.62732 -0.59970 -0.59050 -0.55725 -0.54711 -0.53974 -0.53169 -0.51761 -0.50774 -0.48979 -0.45391 -0.44539 -0.43744 -0.42902 -0.41881 -0.41167 -0.40415 -0.39843 -0.38942 -0.38526 -0.37870 -0.37529 -0.36560 -0.36378 -0.35583 -0.35163 -0.34970 -0.34412 -0.34088 -0.33761 -0.33156 -0.32356 -0.31896 -0.31240 -0.30966 -0.30519 -0.29447 -0.29201 -0.29115 -0.28586 -0.27265 -0.26406 -0.26136 -0.25172 -0.21956 -0.21556 -0.21269 -0.18714 -0.15796 -0.03512 -0.03235 -0.03143 -0.01933 0.03573 0.07757 0.07924 0.08775 0.09388 0.09568 0.09820 0.10549 0.11753 0.11982 0.12145 0.12295 0.12893 0.13368 0.13635 0.13837 0.14038 0.14216 0.14714 0.15003 0.15441 0.16100 0.16417 0.16813 0.17240 0.17462 0.17645 0.18166 0.18911 0.19189 0.19490 0.20254 0.20661 0.21000 0.21282 0.21938 0.22431 0.22958 0.23544 0.24074 0.25186 0.25934 0.26061 0.26651 0.27075 0.27970 0.28164 0.28716 0.29440 0.29938 0.30516 0.30843 0.31537 0.31576 0.32772 0.32986 0.33309 0.34488 0.34641 0.35143 0.35449 0.35962 0.36399 0.36588 0.36696 0.37472 0.38152 0.38399 0.38842 0.39535 0.40090 0.40399 0.40992 0.41228 0.41492 0.41961 0.42094 0.42859 0.43305 0.43857 0.45049 0.45275 0.45757 0.46269 0.47003 0.48044 0.48774 0.49357 0.50423 0.51064 0.51519 0.52230 0.53223 0.53456 0.54977 0.55375 0.57531 0.58482 0.60215 0.60826 0.61281 0.62442 0.63181 0.63682 0.64184 0.65738 0.67538 0.68235 0.69196 0.71427 0.72124 0.72501 0.72601 0.75214 0.76211 0.78173 0.80947 0.82359 0.84486 0.87876 0.88845 0.89442 0.90788 0.91270 0.92156 0.93031 0.93690 0.95451 0.95850 0.97203 0.98969 0.99978 1.01019 1.01862 1.03119 1.04649 1.05604 1.07052 1.07568 1.08079 1.09170 1.09457 1.10879 1.11736 1.13242 1.13939 1.14709 1.15475 1.16529 1.17824 1.18844 1.20195 1.20524 1.22263 1.25572 1.26604 1.27097 1.29170 1.31389 1.32898 1.34423 1.37931 1.41279 1.45038 1.47027 1.49289 1.50363 1.58624 1.66460 1.73925 22.32818 22.34828 22.52132 22.54410 22.56390 22.57215 22.60277 22.60566 22.62424 22.64113 22.65023 22.67606 22.68408 22.69549 22.69906 22.72245 22.72625 22.73987 22.76133 22.78499 22.81622 31.58351 41.52645 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 O 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 -0.439993 -0.088800 0.203376 -0.080755 -0.182538 -0.474638 -0.610414 0.314547 -0.405421 0.280676 -0.798860 -0.799518 -0.500570 -0.544767 -0.372809 0.269484 0.457604 -0.425997 -0.452771 -0.384509 -0.222072 -0.229660 -0.247050 0.210269 0.214576 0.215209 0.200220 0.235861 0.232474 0.215271 0.230262 0.218797 0.212585 0.233523 0.209386 0.229688 0.239736 0.186481 0.222165 0.259217 0.232365 0.218478 0.230461 0.264371 0.352127 0.223024 0.223016 0.225893 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 O N C C C C C C C C C C C C C C C C C C C C C -0.087867 -0.088800 0.203376 0.129513 0.032038 -0.059209 -0.142079 0.314547 0.040112 0.280676 -0.133956 -0.120707 -0.091923 -0.285550 -0.140444 0.269484 0.457604 -0.207519 -0.222310 -0.120138 0.000953 -0.006644 -0.021157 0.00000 -1.84245704e-01 -4.68145389e-01 5.29380793e-01 2.78311302e+02 1.23530361e+01 2.17512734e+02 -2.87046802e+00 -1.71875561e+01 1.85676259e+02 -20.6796 -7.8676 -0.0003 0.0008 0.0008 13.5851 24.2208 29.9962 46.2419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7822 29.6496 45.6799 55.3272 93.0685 120.5902 157.0648 185.3790 198.9965 212.3786 219.9852 232.0994 260.5143 268.2824 279.9731 292.4653 300.7960 330.7894 343.8549 345.1344 372.2377 400.1596 407.2441 433.6581 438.5187 463.6552 473.2535 474.8005 496.9919 502.1427 528.6522 579.6923 615.2499 617.0996 633.4890 683.4345 689.8574 704.8817 728.0777 737.2756 759.6630 781.9746 791.8744 798.8044 813.5207 838.9927 860.0179 881.4428 889.5476 911.7992 916.3931 922.1797 932.6849 960.9779 976.2557 982.8170 990.0324 996.5483 1000.2710 1016.8512 1019.5948 1024.9674 1040.2697 1064.7253 1073.0649 1082.7414 1109.3123 1119.3684 1131.7798 1145.8650 1152.5062 1153.8790 1168.5412 1170.9188 1178.0137 1184.6654 1192.8570 1206.4635 1210.7973 1232.4727 1240.6428 1250.9318 1255.1336 1276.9878 1293.4114 1303.6888 1316.5142 1324.5727 1343.3008 1348.2414 1350.1892 1365.5542 1377.8844 1382.8469 1384.6412 1392.0995 1393.8330 1438.3228 1440.5827 1451.1445 1454.8675 1461.3693 1469.2482 1481.2794 1482.0385 1482.6903 1485.5686 1491.4273 1498.9035 1587.3435 1594.3751 1614.2651 1629.5291 2841.1931 2878.5581 2958.7181 2975.3696 2976.4092 2977.2280 2979.6082 2980.2307 2989.8918 3006.6944 3028.3681 3041.5305 3063.1788 3064.2021 3078.2592 3083.4391 3106.9205 3109.8218 3120.9702 3130.7456 3134.1962 3145.9284 3159.9689 3166.0229 3583.2389 4.7784 4.0091 4.2460 4.3677 4.1545 3.7784 2.5325 3.3700 1.7250 4.2426 2.5509 2.3425 1.7046 2.1183 2.1604 2.2613 1.8238 2.8101 2.6613 1.1499 2.9307 4.0811 2.8812 3.5601 3.5539 3.2227 2.7992 3.6200 3.5802 3.6573 3.9134 3.6708 3.6751 5.9396 3.3066 5.6161 4.3693 2.2190 3.0267 1.8754 2.3714 2.8484 1.5567 2.6793 2.9859 2.1155 1.2493 1.7180 2.0804 2.2973 1.4091 1.7293 1.7824 2.0156 1.8180 1.3788 6.0168 1.5804 1.5309 1.6477 1.5672 2.0877 2.3702 2.2033 1.9040 2.0487 2.5029 2.0504 2.1909 1.4392 1.5445 1.9304 1.0702 1.8816 1.1207 1.7041 1.4787 2.2739 2.1249 1.6693 1.4040 2.3028 1.7182 1.4798 1.7391 1.3689 1.3974 1.4091 1.5666 1.4919 1.5207 1.3835 2.0959 2.5798 1.7563 1.6018 1.5812 2.0452 2.1532 1.1511 1.2108 1.1447 1.0714 1.6086 1.1879 1.2372 1.0655 1.5726 1.3731 7.1338 6.1428 6.1486 6.4846 1.0702 1.0709 1.0643 1.0385 1.0420 1.0797 1.0718 1.0688 1.0834 1.0972 1.0875 1.1025 1.0984 1.0985 1.0992 1.0986 1.0865 1.0870 1.0861 1.0969 1.0914 1.0952 1.1013 1.0905 1.0659 0.0016 0.0021 0.0052 0.0079 0.0212 0.0324 0.0368 0.0682 0.0402 0.1127 0.0727 0.0744 0.0682 0.0898 0.0998 0.1140 0.0972 0.1812 0.1854 0.0807 0.2393 0.3850 0.2815 0.3945 0.4027 0.4082 0.3694 0.4808 0.5210 0.5433 0.6444 0.7268 0.8196 1.3327 0.7818 1.5455 1.2251 0.6496 0.9453 0.6006 0.8063 1.0262 0.5751 1.0073 1.1643 0.8774 0.5444 0.7864 0.9699 1.1253 0.6972 0.8664 0.9136 1.0967 1.0209 0.7847 3.4747 0.9247 0.9025 1.0038 0.9599 1.2922 1.5112 1.4716 1.2917 1.4151 1.8147 1.5137 1.6535 1.1133 1.2087 1.5143 0.8610 1.5200 0.9163 1.4091 1.2396 1.9501 1.8354 1.4940 1.2733 2.1232 1.5948 1.4218 1.7141 1.3708 1.4270 1.4566 1.6655 1.5979 1.6334 1.5200 2.3445 2.9066 1.9839 1.8289 1.8099 2.4929 2.6328 1.4282 1.5100 1.4404 1.3627 2.0795 1.5373 1.6024 1.3854 2.0610 1.8176 10.5905 9.2002 9.4401 10.1451 5.0899 5.2283 5.4896 5.4168 5.4388 5.6389 5.6064 5.5929 5.7060 5.8443 5.8763 6.0093 6.0725 6.0772 6.1369 6.1540 6.1794 6.1937 6.2329 6.3344 6.3165 6.3863 6.4793 6.4401 8.0638 0.1018 0.0393 0.0595 0.1565 0.4423 2.4734 0.1538 1.2405 0.1801 1.4159 2.6256 1.7948 1.2644 1.9496 1.8006 0.3213 1.1239 3.2873 17.3468 120.4461 6.3181 5.6330 0.7086 1.4358 2.6363 2.3505 8.3519 8.7793 2.7146 4.4811 0.9276 2.6322 0.0737 0.7655 3.7094 0.7311 10.2468 34.2218 15.3692 30.9286 32.6299 5.7601 27.4094 13.4684 10.2681 8.8153 0.3267 5.0580 15.2340 35.2392 8.7439 11.5567 6.9864 11.3829 5.6891 0.1963 0.0292 2.9560 2.8277 7.9553 7.0377 20.0662 3.6131 10.0974 25.3837 9.6827 32.0974 5.1979 48.8734 29.8702 124.2663 12.9200 0.7277 2.6206 2.3118 8.1454 6.5441 4.7869 28.0212 2.6969 3.5446 12.8997 2.1597 28.9761 28.6460 5.1187 23.4227 1.8306 17.2866 5.1619 12.7243 7.0403 11.2501 12.9430 13.8036 10.0482 8.4475 9.8927 7.1369 8.7762 11.7195 12.5419 13.1147 17.2856 4.7672 0.9528 16.4963 47.3581 36.2651 31.0954 1.0159 9.6694 51.0884 62.3712 68.3553 11.8066 8.1028 32.2860 5.7315 11.2888 85.9882 74.3177 27.9112 36.0084 31.0803 35.7657 41.4840 45.5299 24.7554 16.1500 9.0974 0.2295 25.9186 20.2059 32.3440 32.1110 4.3854 35.6345 8 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 -0.14 0.13 0.06 0.00 -0.09 -0.04 0.01 -0.04 -0.01 0.04 -0.06 -0.01 0.02 -0.09 -0.03 -0.01 -0.07 -0.02 0.00 -0.08 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.03 -0.03 -0.03 -0.02 0.05 -0.01 -0.01 0.06 -0.04 0.00 0.02 -0.08 -0.05 -0.06 0.04 0.02 -0.07 0.01 -0.01 -0.10 0.08 0.03 0.04 -0.01 -0.02 -0.11 0.06 0.02 0.16 0.06 0.11 -0.06 -0.01 -0.10 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