Gaussian 09 GINC-KIMIK2019 CBGUSER 000066022 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:58NCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22263.inp" -scrdir="/scratch/" chk=000066022.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 000066022 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 50 51 52 53 54 55 56 57 58 1.4592 1.4635 1.4637 1.5283 1.0956 1.0984 1.5283 1.0954 1.0982 1.5284 1.0945 1.0984 1.532 1.098 1.0953 1.532 1.098 1.0948 1.5321 1.098 1.0955 1.5303 1.0971 1.0972 1.5303 1.0971 1.0971 1.5302 1.0971 1.0972 1.5295 1.0967 1.0967 1.5295 1.0967 1.0966 1.5295 1.0967 1.0966 1.5205 1.0962 1.0962 1.5204 1.0961 1.0962 1.5204 1.0961 1.0963 1.0948 1.0945 1.0947 1.0947 1.0945 1.0946 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 3 1 1 1 5 5 20 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 8 8 26 3 3 3 9 9 28 4 4 4 10 10 30 5 5 5 11 11 32 6 6 6 12 12 34 7 7 7 13 13 36 8 8 8 14 14 38 9 9 9 15 15 40 10 10 10 16 16 42 11 11 11 17 17 44 12 12 12 18 18 46 13 13 13 19 19 48 14 14 14 50 50 51 15 15 15 53 53 54 16 16 16 56 56 57 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 4 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 110.5843 110.5755 110.3286 110.1503 111.9384 111.3502 106.7684 110.6071 105.8625 110.1526 111.8157 111.2145 106.8539 110.5797 106.0747 110.1492 112.3624 111.1486 106.6971 110.5694 105.753 113.2742 109.2468 111.2081 108.7174 107.6973 106.4417 113.2763 109.1838 111.5808 108.6906 107.4604 106.3817 113.278 109.2206 111.1941 108.7022 107.7571 106.4333 113.4223 109.1292 108.8722 109.1408 109.2783 106.7845 113.4171 109.1296 108.8728 109.1379 109.2863 106.784 113.4212 109.122 108.8725 109.149 109.28 106.7826 111.2042 109.5606 109.462 109.5373 109.8298 107.1582 111.1994 109.5622 109.4622 109.5333 109.8253 107.1703 111.1979 109.5642 109.4584 109.5329 109.8323 107.1669 111.4909 109.8768 109.8539 109.1947 109.089 107.2337 111.491 109.8753 109.8543 109.1929 109.0875 107.2385 111.4908 109.8736 109.8556 109.1962 109.0877 107.2355 111.0029 110.2608 110.9897 108.0794 108.3114 108.091 111.0052 110.2617 110.9903 108.079 108.3083 108.0905 110.9995 110.2613 110.9905 108.0858 108.3071 108.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 13 48 48 48 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 20 21 5 20 21 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 -79.9964 161.3769 43.0942 157.4993 38.8726 -79.4101 159.9915 41.3345 -77.045 -77.3601 163.9829 45.6034 -79.9935 161.198 42.9092 157.3529 38.5445 -79.7443 179.7347 -58.9203 58.2773 -58.5157 62.8293 -179.9731 56.2104 177.5555 -65.247 179.7363 -58.9965 58.3096 -58.6089 62.6582 179.9644 56.4017 177.6689 -65.025 179.7365 -58.9541 58.2086 -58.0438 63.2656 -179.5716 56.4948 177.8042 -65.033 -178.9258 -57.0232 59.1816 59.4319 -178.6656 -62.4608 -55.5166 66.3859 -177.4093 -178.9181 -57.0225 59.1822 59.5376 -178.5668 -62.3621 -55.2039 66.6916 -177.1037 -178.9241 -57.017 59.1817 59.4754 -178.6175 -62.4189 -55.4867 66.4204 -177.3809 -177.0506 -55.8175 61.4153 61.0532 -177.7137 -60.4808 -55.3847 65.8484 -176.9187 -177.0485 -55.8225 61.4261 61.0606 -177.7134 -60.4648 -55.3795 65.8465 -176.905 -177.0463 -55.8203 61.4231 61.0617 -177.7124 -60.4689 -55.3795 65.8465 -176.9101 -178.7075 60.0891 -57.6531 60.0457 -61.1576 -178.8998 -57.3884 -178.5917 63.6661 -178.7078 60.0922 -57.655 60.0493 -61.1507 -178.8979 -57.3945 -178.5945 63.6583 -178.706 60.0912 -57.6522 60.0498 -61.1531 -178.8964 -57.3938 -178.5967 63.66 60.304 -179.9561 -60.2102 -178.0962 -58.3563 61.3896 -61.1957 58.5442 178.29 60.3022 -179.9562 -60.21 -178.1011 -58.3596 61.3866 -61.1969 58.5446 178.2908 60.3013 -179.9527 -60.2057 -178.102 -58.356 61.3909 -61.1994 58.5466 178.2935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 348 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 58 58 58 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= 18528 NPrTT= 89769 LenC2= 14435 LenP2D= 42472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.68D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00239 0.00344 0.00345 0.00360 0.00367 0.00369 0.00374 0.00376 0.00379 0.00393 0.00396 0.00492 0.00495 0.00496 0.00653 0.00826 0.00939 0.02020 0.03455 0.03460 0.03461 0.03465 0.03467 0.03482 0.03497 0.03517 0.03521 0.03545 0.03546 0.03550 0.04118 0.04303 0.04708 0.04791 0.04807 0.04808 0.04814 0.04815 0.04816 0.04828 0.04830 0.04841 0.04869 0.04870 0.04884 0.05522 0.05538 0.05539 0.05541 0.05551 0.05581 0.05619 0.05622 0.05655 0.08263 0.08348 0.08393 0.08420 0.08425 0.08433 0.08440 0.08450 0.08466 0.08467 0.08480 0.08486 0.09473 0.09500 0.09568 0.12043 0.12208 0.12233 0.12253 0.12267 0.12270 0.12275 0.12278 0.12282 0.12300 0.12310 0.12320 0.12791 0.12930 0.13010 0.15995 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16013 0.16141 0.18509 0.19471 0.21521 0.21762 0.21868 0.21900 0.21901 0.21902 0.21903 0.21905 0.21907 0.21909 0.21919 0.22073 0.22343 0.23650 0.24759 0.29208 0.29237 0.29268 0.29390 0.29405 0.29430 0.29444 0.29471 0.29475 0.29673 0.29886 0.30003 0.30320 0.30327 0.32195 0.33552 0.33847 0.33900 0.33903 0.33916 0.33924 0.33973 0.33996 0.34001 0.34003 0.34005 0.34010 0.34050 0.34052 0.34053 0.34057 0.34063 0.34085 0.34100 0.34102 0.34107 0.34114 0.34116 0.34138 0.34177 0.34212 0.34246 0.34259 0.34269 0.34272 0.34273 0.34278 0.34282 0.34287 0.34295 0.34300 0.34305 0.34398 0.35576 0.36637 0.37491 0.39160 RFO step: Lambda=-1.70981954D-08. 1 2 0.00119758 0.00000053 0.00000036 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 2.80847 2.80929 2.80961 2.91683 2.09140 2.11943 2.91718 2.09092 2.11927 2.91727 2.09100 2.11837 2.92074 2.09259 2.09547 2.92076 2.09253 2.09550 2.92042 2.09276 2.09566 2.92029 2.09896 2.09887 2.92042 2.09891 2.09857 2.92044 2.09881 2.09910 2.92127 2.09780 2.09821 2.92143 2.09778 2.09813 2.92112 2.09790 2.09812 2.91794 2.09635 2.09644 2.91811 2.09623 2.09642 2.91802 2.09637 2.09646 2.09108 2.08950 2.09101 2.09094 2.08940 2.09098 2.09105 2.08947 2.09103 1.97537 1.96880 1.97286 1.97639 1.88465 1.94636 1.88901 1.90809 1.85429 1.96991 1.88849 1.94665 1.89040 1.90883 1.85503 1.97206 1.88914 1.94551 1.88851 1.91014 1.85367 1.96659 1.89038 1.91888 1.92339 1.90496 1.85642 1.97063 1.89009 1.91607 1.92412 1.90384 1.85559 1.96829 1.88791 1.91810 1.92246 1.90811 1.85553 1.97455 1.91168 1.90909 1.90579 1.90535 1.85345 1.97153 1.91121 1.91125 1.90574 1.90649 1.85389 1.97454 1.91328 1.90831 1.90672 1.90391 1.85312 1.97827 1.90792 1.90750 1.90663 1.90591 1.85346 1.97952 1.90837 1.90587 1.90668 1.90589 1.85326 1.97830 1.90638 1.90871 1.90637 1.90672 1.85319 1.97216 1.90481 1.90514 1.91167 1.91207 1.85425 1.97108 1.90544 1.90514 1.91232 1.91187 1.85432 1.97225 1.90419 1.90576 1.91175 1.91207 1.85406 1.93700 1.94724 1.93671 1.88122 1.87756 1.88131 1.93589 1.94739 1.93692 1.88175 1.87762 1.88151 1.93687 1.94743 1.93628 1.88136 1.87749 1.88162 -1.35660 2.83524 0.80429 2.65895 0.56760 -1.46335 2.66343 0.57175 -1.46257 -1.35417 2.83734 0.80302 -1.39912 2.79298 0.76056 2.61515 0.52407 -1.50836 3.13697 -1.01385 1.00787 -1.05736 1.07500 3.09672 0.95527 3.08763 -1.17383 3.12218 -1.02528 0.99376 -1.07043 1.06529 3.08433 0.94423 3.07996 -1.18418 3.13335 -1.01928 0.99958 -1.05839 1.07217 3.09102 0.95433 3.08489 -1.17944 -3.13831 -1.00787 1.01688 1.03124 -3.12151 -1.09676 -1.00136 1.12908 -3.12936 -3.12082 -0.99285 1.03339 1.04581 -3.10940 -1.08317 -0.98554 1.14244 -3.11451 3.10586 -1.04453 0.98027 0.99489 3.12768 -1.13070 -1.03794 1.09485 3.11965 -3.13121 -0.99988 1.02187 1.01825 -3.13361 -1.11186 -1.00111 1.13022 -3.13122 -3.13701 -1.00442 1.01643 1.01512 -3.13547 -1.11462 -1.00536 1.12723 -3.13511 -3.12965 -0.99975 1.02149 1.01708 -3.13620 -1.11497 -1.00159 1.12831 -3.13364 -3.13722 1.01457 -1.00508 1.01392 -1.11748 -3.13712 -1.00623 -3.13762 1.12591 -3.13010 1.02115 -0.99894 1.01956 -1.11238 -3.13247 -1.00036 -3.13230 1.13079 3.13258 1.00147 -1.01796 1.00268 -1.12844 3.13532 -1.01745 3.13462 1.11520 1.04312 3.14143 -1.04354 -3.11252 -1.01421 1.08401 -1.08513 1.01318 3.11140 1.04345 -3.14142 -1.04270 -3.11166 -1.01335 1.08537 -1.08393 1.01439 3.11311 1.04370 -3.14096 -1.04252 -3.11262 -1.01409 1.08435 -1.08541 1.01312 3.11156 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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-0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00018 -0.00009 0.00001 -0.00031 -0.00022 -0.00012 0.00052 0.00049 0.00047 0.00059 0.00056 0.00054 -0.00071 -0.00081 -0.00082 -0.00087 -0.00098 -0.00098 -0.00018 -0.00017 -0.00014 -0.00034 -0.00032 -0.00030 -0.00036 -0.00035 -0.00033 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00037 -0.00037 -0.00046 -0.00037 -0.00037 -0.00046 -0.00025 -0.00026 -0.00035 0.00015 0.00012 0.00013 0.00013 0.00011 0.00012 0.00013 0.00010 0.00011 0.00026 0.00025 0.00027 0.00028 0.00027 0.00029 0.00025 0.00024 0.00027 -0.00014 -0.00010 -0.00010 -0.00014 -0.00011 -0.00010 -0.00016 -0.00012 -0.00012 0.00043 0.00047 0.00044 0.00046 0.00050 0.00047 0.00048 0.00051 0.00049 0.00040 0.00042 0.00038 0.00042 0.00044 0.00040 0.00040 0.00043 0.00039 0.00069 0.00069 0.00065 0.00063 0.00063 0.00059 0.00065 0.00065 0.00061 0.00035 0.00033 0.00037 0.00033 0.00031 0.00035 0.00035 0.00033 0.00037 0.00021 0.00019 0.00025 0.00019 0.00017 0.00023 0.00023 0.00021 0.00027 0.00023 0.00027 0.00031 0.00024 0.00028 0.00032 0.00027 0.00031 0.00035 -0.00006 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00007 0.00009 0.00010 0.00007 0.00009 0.00010 0.00006 0.00008 0.00009 -0.00020 -0.00017 -0.00016 -0.00025 -0.00023 -0.00021 -0.00026 -0.00023 -0.00022 2.80845 2.80925 2.80961 2.91683 2.09141 2.11947 2.91715 2.09093 2.11930 2.91724 2.09099 2.11837 2.92070 2.09260 2.09546 2.92075 2.09252 2.09551 2.92037 2.09275 2.09567 2.92030 2.09895 2.09887 2.92040 2.09890 2.09856 2.92044 2.09880 2.09909 2.92128 2.09781 2.09821 2.92144 2.09779 2.09814 2.92112 2.09791 2.09814 2.91793 2.09635 2.09645 2.91809 2.09624 2.09643 2.91801 2.09639 2.09646 2.09108 2.08949 2.09102 2.09094 2.08939 2.09098 2.09106 2.08946 2.09103 1.97549 1.96874 1.97290 1.97652 1.88448 1.94640 1.88897 1.90813 1.85426 1.96987 1.88849 1.94667 1.89045 1.90880 1.85503 1.97196 1.88911 1.94549 1.88866 1.91013 1.85370 1.96654 1.89041 1.91889 1.92342 1.90495 1.85642 1.97061 1.89007 1.91608 1.92415 1.90383 1.85560 1.96830 1.88792 1.91802 1.92245 1.90823 1.85549 1.97455 1.91166 1.90914 1.90578 1.90534 1.85345 1.97148 1.91121 1.91129 1.90576 1.90649 1.85389 1.97453 1.91332 1.90829 1.90673 1.90390 1.85310 1.97828 1.90791 1.90750 1.90666 1.90589 1.85344 1.97956 1.90837 1.90587 1.90668 1.90589 1.85323 1.97833 1.90636 1.90872 1.90636 1.90673 1.85316 1.97215 1.90481 1.90511 1.91169 1.91210 1.85423 1.97108 1.90542 1.90512 1.91234 1.91191 1.85428 1.97224 1.90416 1.90577 1.91175 1.91213 1.85403 1.93697 1.94724 1.93669 1.88126 1.87754 1.88133 1.93588 1.94736 1.93692 1.88178 1.87760 1.88154 1.93686 1.94742 1.93625 1.88140 1.87748 1.88164 -1.35678 2.83514 0.80430 2.65864 0.56737 -1.46346 2.66394 0.57224 -1.46210 -1.35358 2.83790 0.80356 -1.39982 2.79217 0.75974 2.61428 0.52309 -1.50934 3.13679 -1.01402 1.00773 -1.05769 1.07468 3.09642 0.95491 3.08729 -1.17416 3.12213 -1.02532 0.99373 -1.07048 1.06525 3.08430 0.94420 3.07994 -1.18420 3.13298 -1.01965 0.99911 -1.05876 1.07179 3.09056 0.95408 3.08462 -1.17980 -3.13816 -1.00774 1.01701 1.03137 -3.12140 -1.09665 -1.00123 1.12918 -3.12925 -3.12056 -0.99260 1.03366 1.04609 -3.10913 -1.08287 -0.98528 1.14268 -3.11425 3.10572 -1.04463 0.98017 0.99475 3.12758 -1.13081 -1.03810 1.09473 3.11954 -3.13078 -0.99941 1.02231 1.01870 -3.13311 -1.11139 -1.00064 1.13073 -3.13073 -3.13661 -1.00400 1.01681 1.01554 -3.13503 -1.11422 -1.00496 1.12765 -3.13472 -3.12896 -0.99906 1.02214 1.01772 -3.13557 -1.11437 -1.00094 1.12896 -3.13303 -3.13687 1.01490 -1.00471 1.01425 -1.11717 -3.13678 -1.00588 -3.13730 1.12628 -3.12989 1.02134 -0.99869 1.01975 -1.11221 -3.13224 -1.00013 -3.13210 1.13106 3.13281 1.00173 -1.01765 1.00291 -1.12816 3.13564 -1.01718 3.13493 1.11555 1.04307 3.14140 -1.04355 -3.11257 -1.01423 1.08400 -1.08517 1.01317 3.11140 1.04351 -3.14133 -1.04261 -3.11159 -1.01326 1.08547 -1.08387 1.01447 3.11319 1.04350 -3.14113 -1.04268 -3.11287 -1.01432 1.08414 -1.08567 1.01289 3.11134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006138 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.730292e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 50 51 52 53 54 55 56 57 58 1.4862 1.4866 1.4868 1.5435 1.1067 1.1216 1.5437 1.1065 1.1215 1.5438 1.1065 1.121 1.5456 1.1074 1.1089 1.5456 1.1073 1.1089 1.5454 1.1074 1.109 1.5454 1.1107 1.1107 1.5454 1.1107 1.1105 1.5454 1.1106 1.1108 1.5459 1.1101 1.1103 1.546 1.1101 1.1103 1.5458 1.1102 1.1103 1.5441 1.1093 1.1094 1.5442 1.1093 1.1094 1.5441 1.1094 1.1094 1.1066 1.1057 1.1065 1.1065 1.1057 1.1065 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 3 1 1 1 5 5 20 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 8 8 26 3 3 3 9 9 28 4 4 4 10 10 30 5 5 5 11 11 32 6 6 6 12 12 34 7 7 7 13 13 36 8 8 8 14 14 38 9 9 9 15 15 40 10 10 10 16 16 42 11 11 11 17 17 44 12 12 12 18 18 46 13 13 13 19 19 48 14 14 14 50 50 51 15 15 15 53 53 54 16 16 16 56 56 57 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 4 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 113.1802 112.8038 113.0363 113.2389 107.9823 111.5182 108.2325 109.3254 106.2428 112.8677 108.2023 111.5346 108.3122 109.3681 106.2854 112.9907 108.2398 111.4698 108.2038 109.4432 106.2075 112.6773 108.311 109.9435 110.2023 109.1461 106.3652 112.9087 108.2944 109.7827 110.2437 109.0818 106.3172 112.7746 108.1695 109.8992 110.149 109.3269 106.3141 113.1332 109.531 109.3828 109.1938 109.1686 106.195 112.9604 109.5045 109.5068 109.1909 109.234 106.22 113.133 109.6226 109.338 109.2468 109.0863 106.1758 113.3464 109.3156 109.2916 109.2418 109.2008 106.1956 113.4183 109.3417 109.1982 109.2447 109.1995 106.1841 113.3484 109.2274 109.3609 109.2269 109.2471 106.1798 112.9966 109.1374 109.1563 109.5308 109.5534 106.2406 112.9345 109.1736 109.1566 109.5676 109.5422 106.2449 113.0017 109.1023 109.1918 109.5352 109.5535 106.2298 110.9817 111.5684 110.9653 107.7862 107.576 107.791 110.9182 111.577 110.9776 107.8161 107.5795 107.8025 110.9746 111.5794 110.9405 107.7941 107.5723 107.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 11 11 11 44 44 44 45 45 45 12 12 12 46 46 46 47 47 47 13 13 13 48 48 48 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 20 21 5 20 21 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 -77.7273 162.4471 46.0827 152.3465 32.5209 -83.8435 152.603 32.7589 -83.7991 -77.5885 162.5674 46.0094 -80.1635 160.0262 43.5766 149.837 30.0267 -86.4228 179.7353 -58.0895 57.7467 -60.5822 61.593 177.4292 54.7332 176.9084 -67.2554 178.8878 -58.7442 56.9384 -61.3314 61.0366 176.7193 54.1006 176.4686 -67.8488 179.5278 -58.4004 57.2715 -60.6413 61.4306 177.1024 54.6791 176.7509 -67.5772 -179.8117 -57.7465 58.2628 59.0855 -178.8492 -62.84 -57.3738 64.6914 -179.2993 -178.8101 -56.8859 59.2088 59.9203 -178.1555 -62.0609 -56.4672 65.457 -178.4483 177.9529 -59.847 56.1654 57.003 179.2031 -64.7845 -59.4696 62.7305 178.7429 -179.4051 -57.2888 58.5488 58.3412 -179.5426 -63.7049 -57.3596 64.7566 -179.4057 -179.7374 -57.549 58.2372 58.1623 -179.6493 -63.8631 -57.6031 64.5853 -179.6285 -179.3156 -57.2813 58.5269 58.2747 -179.6911 -63.8829 -57.3869 64.6473 -179.5445 -179.7492 58.1307 -57.5867 58.0935 -64.0267 -179.744 -57.6525 -179.7726 64.51 -179.3413 58.5076 -57.2349 58.4164 -63.7347 -179.4772 -57.3167 -179.4677 64.7898 179.4836 57.3798 -58.3247 57.4491 -64.6547 179.6408 -58.2954 179.6008 63.8963 59.7666 179.9906 -59.7903 -178.3341 -58.1101 62.109 -62.1732 58.0508 178.2699 59.7852 -179.9901 -59.7424 -178.2851 -58.0604 62.1873 -62.1045 58.1202 178.3679 59.7994 -179.9638 -59.7319 -178.3398 -58.103 62.1289 -62.1894 58.0474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.11502 0.43597 0.05613 -0.02201 -0.21133 0.43224 -0.09730 0.19650 0.19496 -0.15016 0.01556 0.28470 0.41151 -0.43920 -0.06767 0.36523 0.19272 -0.54385 0.26066 0.03038 0.02308 -0.46198 -0.16507 -0.03354 -0.20536 -0.31535 -0.13859 0.00500 -0.26630 -0.20255 0.17657 -0.03732 0.43433 0.25150 -0.46053 -0.11167 0.08907 0.34186 0.62900 -0.45624 -0.67521 0.32457 -0.25214 -0.58123 -0.16876 0.33307 0.26582 -0.55141 -0.21443 -0.18569 -0.52120 -0.02941 0.39888 -0.00858 -0.25995 -0.12131 0.81756 -0.04443 -0.94045 0.61707 -0.42609 1.05129 -0.27060 0.79366 -0.37161 -0.29145 0.16901 -0.04751 0.60566 0.20544 -0.06907 -0.01006 -0.14262 -0.21571 -0.04879 -0.08065 0.00657 -0.33489 -0.09173 -0.04539 0.33327 0.27259 0.19631 -0.29223 -0.05805 -0.14728 0.05907 0.15657 -0.02909 0.00377 -0.03256 0.01839 -0.03187 -0.04471 0.01602 0.03461 0.02568 -0.05715 -0.05691 -0.06772 0.04791 -0.05169 0.06742 -0.00405 -0.00945 0.00539 0.00390 -0.00547 -0.00344 -0.00813 -0.00249 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.0256 -0.0134 0.8824 0.8828 -125.2654 -125.1722 -125.4763 -0.0598 -0.0340 0.0375 0.0393 0.1324 -0.1716 -0.0598 -0.0340 0.0375 6.6195 -18.4095 3.2082 -7.0284 17.4951 10.2341 0.1929 -0.1503 9.7696 0.1693 -9359.6695 -9109.5692 -508.1692 0.4473 -1.9137 -3.0961 60.3705 -0.7205 -0.1486 -3074.6072 -1633.5736 -1593.3345 -58.1361 1.0308 -1.1103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:58NCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1548487 0.1479031 0.0790187 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= 242 242 243 244 245 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 18528 NPrTT= 89769 LenC2= 14306 LenP2D= 41909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.71D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 244 244 244 244 245 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -762.344636973051 -762.549179172466 -0.204542199415 -762.948617199110 -0.399438026644 -762.948295263405 0.000321935705 -762.949902562367 -0.001607298962 -762.949973064260 -0.000070501893 -762.949978548430 -0.000005484170 -762.950311729132 -0.000333180702 -762.950312017213 -0.000000288081 -762.950312015906 0.000000001307 -762.950312033317 -0.000000017411 -762.950312033642 -0.000000000325 -762.950312033650 -0.000000000008 -762.950312033677 -0.000000000026 -762.950312034 14 7.598048118687e+02 -4.608556186969e+03 1.665991355177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644855. IVT= 237354 IEndB= 237354 NGot= 939524096 MDV= 289611662 LenX= 289611662 LenY= 289539397 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00826566e-02 -5.25961364e-03 3.47148260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003318481 -0.000164916 0.002447840 -0.014428220 -0.003683346 -0.011836455 0.010493438 -0.008134952 -0.012664565 0.001688254 0.014053665 -0.011426935 -0.009862365 -0.001205543 0.000328683 0.005561327 -0.008320283 -0.000323600 0.003708813 0.008843197 0.000189017 0.005027923 -0.000387565 -0.001429128 -0.002199420 0.004042733 -0.001216228 -0.002992332 -0.004256087 -0.001275522 0.000435736 0.006969642 0.007384104 -0.006841464 -0.003165123 0.007097716 0.005998892 -0.003842801 0.007187825 0.001603827 -0.004089605 -0.004230353 0.003092100 0.003458914 -0.004075316 -0.004441487 0.000681711 -0.004076737 -0.006682036 -0.000534245 0.000310527 0.003945932 -0.005436614 0.000220474 0.002877408 0.006102595 0.000269483 0.002594980 0.007757303 -0.001106349 -0.002345407 -0.004881038 0.013313657 -0.007851602 -0.001935170 -0.001363742 0.004868448 -0.000055644 0.013735928 0.005566620 -0.006645782 -0.001498848 -0.002957332 0.004439332 0.013273412 0.003383125 0.002673525 -0.004899631 0.004948048 -0.007292431 -0.000235958 -0.003913662 0.001667264 -0.005088814 0.003509430 0.008267058 0.000375905 0.000511916 -0.004261688 -0.004932032 -0.008725993 -0.000578866 -0.000161153 -0.001767295 -0.001897998 0.008336011 -0.003621800 0.007758505 0.000689499 0.002260305 -0.000838891 0.008315056 -0.004740337 -0.007214290 0.000312314 -0.000596005 0.002439149 0.008294087 0.008568252 -0.000772225 0.000554395 0.000794417 0.001367160 -0.007974808 0.001715140 -0.007918186 -0.000477174 -0.001352614 0.000292400 -0.008025991 0.005920286 0.005609488 -0.000112602 0.000640536 -0.001330292 -0.007963978 -0.007776763 0.002439161 -0.000334934 -0.000844462 0.007952219 0.000822401 0.000320168 -0.000485645 0.008138571 -0.006445410 -0.004882503 0.000470163 0.000023459 0.000214121 0.008189629 0.007342640 -0.003243927 0.000684648 -0.000434359 -0.000096590 0.008124722 0.001214693 -0.007194708 -0.000387690 -0.008244698 -0.001058904 0.000130449 0.000015516 0.000866989 -0.007302239 0.005549004 0.004764458 -0.000038608 0.005092191 -0.006508663 0.000093007 -0.000538234 -0.000168209 -0.007362288 -0.006848348 0.002566104 -0.000246708 0.003234250 0.007689579 0.000127705 0.000626087 -0.000433543 -0.007348844 0.014428220 0.005333484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.964314709382 -762.964329962271 -0.000015252889 -762.964329959854 0.000000002418 -762.964329975928 -0.000000016075 -762.964329977095 -0.000000001167 -762.964329977241 -0.000000000146 -762.964329977243 -0.000000000002 -762.964329977 7 7.585433272794e+02 -4.561327973843e+03 1.643158735789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644855. IVT= 237354 IEndB= 237354 NGot= 939524096 MDV= 289611662 LenX= 289611662 LenY= 289539397 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.973806 -9.906221 -9.906161 -9.906028 -9.884476 -9.884451 -9.884373 -9.883058 -9.882982 -9.882871 -9.881959 -9.881935 -9.881814 -9.879150 -9.879046 -9.878802 -9.876298 -9.876277 -9.876207 -0.822679 -0.720451 -0.720289 -0.715382 -0.686371 -0.686172 -0.670319 -0.632774 -0.632608 -0.604442 -0.567945 -0.567656 -0.533276 -0.515174 -0.514838 -0.507409 -0.506773 -0.506660 -0.490923 -0.424919 -0.424582 -0.417760 -0.407206 -0.406807 -0.392178 -0.381523 -0.381009 -0.373017 -0.369032 -0.369017 -0.358774 -0.349348 -0.349061 -0.345638 -0.335273 -0.334817 -0.327499 -0.319887 -0.319536 -0.304785 -0.300124 -0.299658 -0.299295 -0.293008 -0.292818 -0.281082 -0.277095 -0.275577 -0.275317 -0.273721 -0.273587 -0.270017 -0.269043 -0.267433 -0.267334 -0.257484 -0.257025 -0.147942 0.084257 0.084629 0.085176 0.087707 0.092929 0.093028 0.096678 0.105948 0.106334 0.110939 0.121384 0.122358 0.122620 0.131140 0.131662 0.141223 0.149730 0.150015 0.150201 0.151938 0.152342 0.158660 0.160998 0.161630 0.161948 0.175657 0.176101 0.180140 0.180793 0.181065 0.184724 0.184796 0.185785 0.190032 0.190651 0.193246 0.197031 0.198352 0.199338 0.204927 0.205579 0.206364 0.214432 0.217727 0.218042 0.232984 0.233554 0.238977 0.243644 0.244775 0.246024 0.253798 0.257151 0.258407 0.263304 0.264250 0.265052 0.273855 0.278287 0.278427 0.281843 0.283821 0.284576 0.309313 0.310404 0.310735 0.313084 0.314919 0.315169 0.327486 0.334898 0.335598 0.342507 0.346269 0.347253 0.355337 0.356463 0.356587 0.367805 0.379178 0.380159 0.400788 0.401124 0.410320 0.414935 0.427962 0.428919 0.440890 0.448860 0.449961 0.470881 0.471862 0.473449 0.489873 0.491975 0.492450 0.498903 0.509245 0.509963 0.527788 0.534244 0.534314 0.546009 0.558311 0.558818 0.559632 0.615714 0.619520 0.664777 0.665065 0.729088 0.742971 0.849534 0.849993 0.850473 0.867043 0.879487 0.880141 0.906494 0.906958 0.916574 0.942456 0.958293 0.958815 0.979510 0.980947 0.988520 0.996344 0.997692 0.999480 1.003168 1.004214 1.006237 1.026406 1.027617 1.029538 1.069847 1.070900 1.083235 1.083719 1.086893 1.089085 1.089588 1.092078 1.098379 1.118778 1.120285 1.134987 1.153807 1.155905 1.170691 1.172332 1.173963 1.187678 1.193594 1.196151 1.201394 1.203280 1.203434 1.227685 1.232911 1.247403 1.276228 1.294817 1.295142 1.354864 1.414407 1.417324 1.480093 1.538904 1.540975 1.620598 22.485555 22.510267 22.510491 22.565062 22.584766 22.584864 22.612278 22.626344 22.626789 22.653295 22.658021 22.658322 22.677678 22.681494 22.681638 22.686875 22.702106 22.703063 31.581277 22.049152 15.958160 15.958275 15.958250 15.958944 15.958948 15.958946 15.958342 15.958347 15.958349 15.958266 15.958268 15.958271 15.957403 15.957393 15.957413 15.957743 15.957743 15.957745 1.706516 1.324103 1.324261 1.335179 1.365905 1.366317 1.392656 1.417778 1.417720 1.453981 1.450309 1.451439 1.478374 1.365924 1.366455 1.158622 1.177914 1.175525 1.337579 0.907036 0.901227 0.835616 0.997728 1.004812 0.953925 1.012211 1.014054 0.991738 1.038662 1.036831 1.098941 1.073791 1.071617 1.114705 1.160662 1.160253 1.099496 1.221065 1.224175 1.110171 1.173261 1.119364 1.135696 1.214041 1.212829 1.079752 1.185636 1.165944 1.173357 1.122941 1.123325 1.370136 1.036239 1.061858 1.066343 1.468757 1.469835 1.701121 0.940148 0.939502 1.112074 1.178399 0.969413 0.967305 0.908021 1.072809 1.071313 1.065476 1.449509 1.091325 1.071544 1.154240 1.156436 1.090054 0.992987 0.960519 1.142372 1.103106 1.098454 1.213142 0.987595 1.225712 1.250613 1.070040 1.062695 1.129599 1.080980 0.973707 0.947593 0.949470 1.048098 1.241879 1.223029 1.182053 1.062275 1.089024 1.091440 1.182755 1.175640 1.276220 1.281564 1.373643 1.358159 1.390854 1.388795 1.347754 1.531443 1.484447 1.518270 1.730287 1.491273 1.472035 1.367193 1.410551 1.451613 1.555525 1.430394 1.404911 1.266097 1.362529 1.384070 1.095599 1.328961 1.279539 1.188664 1.256350 1.280105 1.553457 1.359562 1.363085 1.369722 1.534633 1.543995 1.814747 1.745853 1.726349 1.550759 1.643075 1.640513 1.865118 1.861535 1.785515 1.859686 2.189742 2.183542 2.209042 2.091936 2.075866 2.399377 2.206106 2.248781 2.007628 2.326168 2.321967 2.682004 2.069475 2.114756 2.250893 2.254277 2.206079 1.492065 1.800648 1.676776 1.760272 1.745768 1.768848 1.920058 1.919795 1.995512 2.063696 2.998447 3.020070 3.034268 2.433773 2.614099 2.596569 2.974348 2.960462 3.051971 3.033904 3.054022 3.063854 2.965962 2.954190 3.067521 2.662247 2.607512 2.618505 2.983906 2.935930 3.043603 2.841901 2.913025 2.870275 2.727176 2.737963 2.587397 2.601293 2.571786 2.584196 2.588552 2.615144 2.584243 2.638658 2.647121 2.560187 2.557047 2.561047 2.558969 2.558363 2.582509 2.535405 2.611668 2.592569 2.713377 2.698932 2.681465 2.645305 2.645834 2.713067 2.779322 2.655915 2.654628 2.926534 2.777320 2.779848 3.227779 2.863123 2.867344 3.626502 57.412642 57.417255 57.417262 57.407887 57.414149 57.414135 57.403469 57.405745 57.405618 57.389237 57.389487 57.389444 57.380482 57.377003 57.376916 57.371330 57.376467 57.376827 80.071142 7.585433272794D+02 PT3102.900S 2017-05-31T02:19:24.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.15939 0.83077 0.83295 0.78294 0.90690 0.90602 1.21244 0.02047 0.02187 0.39197 1.17428 0.81411 0.73272 0.62135 0.81456 0.93802 0.90606 0.03160 0.17881 0.18060 1.17428 0.81410 0.73270 0.62168 0.90247 0.84592 0.90815 0.11813 0.09165 0.18223 1.17428 0.81411 0.73242 0.62267 0.90913 0.84228 0.90614 0.16196 0.04692 0.17835 1.17426 0.81415 0.72670 0.59723 0.86722 0.90974 0.89922 0.06918 0.17773 0.17049 1.17426 0.81415 0.72647 0.59811 0.88955 0.88606 0.90143 0.10555 0.13517 0.17459 1.17426 0.81415 0.72669 0.59739 0.90605 0.87002 0.89993 0.18821 0.05695 0.17242 1.17426 0.81421 0.72421 0.60237 0.87283 0.90453 0.89717 0.06062 0.16580 0.15420 1.17426 0.81421 0.72415 0.60260 0.88761 0.88807 0.89881 0.10388 0.12072 0.15652 1.17426 0.81421 0.72422 0.60234 0.90349 0.87326 0.89777 0.17065 0.05484 0.15488 1.17427 0.81421 0.72664 0.59643 0.86957 0.90445 0.89825 0.04838 0.16932 0.16474 1.17427 0.81421 0.72661 0.59651 0.88810 0.88411 0.90010 0.10988 0.10432 0.16776 1.17427 0.81421 0.72665 0.59635 0.90110 0.87232 0.89889 0.16269 0.05405 0.16589 1.17426 0.81426 0.72631 0.58753 0.86714 0.90592 0.90133 0.06942 0.16397 0.15708 1.17426 0.81426 0.72630 0.58755 0.88666 0.88468 0.90315 0.10051 0.12924 0.16056 1.17426 0.81426 0.72633 0.58746 0.90353 0.86895 0.90196 0.17387 0.05820 0.15843 1.17422 0.81433 0.72673 0.66888 0.90779 0.90726 0.90744 0.19711 0.20037 0.19966 1.17422 0.81433 0.72675 0.66881 0.89292 0.92110 0.90856 0.16845 0.22651 0.20207 1.17422 0.81433 0.72674 0.66884 0.92015 0.89457 0.90788 0.22669 0.16989 0.20057 0.52208 0.26869 0.52209 0.28576 0.52217 0.26834 0.52209 0.28716 0.52250 0.26899 0.52210 0.28537 0.51641 0.26655 0.52152 0.28241 0.51639 0.26683 0.52184 0.28248 0.51641 0.26654 0.52141 0.28305 0.51932 0.29045 0.51945 0.29129 0.51928 0.29079 0.51949 0.29087 0.51930 0.29063 0.51947 0.29138 0.51885 0.28502 0.51894 0.28750 0.51883 0.28517 0.51898 0.28777 0.51885 0.28494 0.51897 0.28732 0.51955 0.27869 0.51963 0.27989 0.51956 0.27863 0.51964 0.27988 0.51958 0.27864 0.51962 0.27984 0.51571 0.27258 0.51637 0.26694 0.51572 0.27190 0.51572 0.27262 0.51636 0.26690 0.51576 0.27183 0.51572 0.27254 0.51639 0.26690 0.51575 0.27184 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 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0.29613 0.51355 0.29818 0.51416 0.29080 0.51419 0.29135 0.51418 0.29052 0.51419 0.29144 0.51417 0.29113 0.51419 0.29101 0.51094 0.27943 0.51141 0.27386 0.51094 0.27879 0.51098 0.27946 0.51143 0.27383 0.51095 0.27875 0.51095 0.27934 0.51141 0.27392 0.51094 0.27884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.103896 -0.370854 -0.371911 -0.371626 -0.386151 -0.385393 -0.385003 -0.354296 -0.356030 -0.354747 -0.355824 -0.355115 -0.356001 -0.355911 -0.356540 -0.355976 -0.696360 -0.696165 -0.696338 0.201600 0.180758 0.201571 0.181159 0.200701 0.183280 0.211857 0.188353 0.212702 0.187600 0.210941 0.189706 0.184084 0.184576 0.183445 0.185795 0.185385 0.183032 0.190867 0.187370 0.191242 0.186923 0.190401 0.188266 0.195045 0.194460 0.195307 0.194373 0.194706 0.194804 0.209623 0.214730 0.210273 0.209557 0.214739 0.210304 0.209708 0.214671 0.210220 0.00000 -3.77191902e-03 -6.92800442e-03 2.88620574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0096 -0.0176 0.7336 0.7339 -124.8744 -124.8345 -126.0580 -0.0961 0.0219 0.0828 0.3813 0.4211 -0.8024 -0.0961 0.0219 0.0828 5.8601 -12.6209 0.0667 -6.4699 12.1909 7.2258 0.1564 -0.5420 6.8872 0.4756 -9659.4387 -9258.7620 -588.5361 -53.9678 18.8964 -63.2988 43.6208 16.2751 -5.2465 -3152.1131 -1709.7885 -1647.4437 -48.9901 6.4557 -20.0864 0 -762.96433 3.532E-9 7.428E-6 0.2834594,0.3130799,-0.5965393,-0.0714757,0.0162868,0.0615825 C01 [X(C18H39N1)] -0.0037719 -0.006928 0.2886206 @ 0.000003754 -0.000007230 -0.000004192 -0.000019339 -0.000014106 0.000001275 0.000012182 -0.000013676 -0.000018720 0.000019199 0.000033601 0.000001623 -0.000013284 0.000000423 -0.000005166 -0.000000792 0.000008980 -0.000001691 0.000007380 0.000008192 -0.000001001 0.000017047 0.000001010 -0.000002101 0.000002192 0.000000492 0.000001886 -0.000010985 -0.000011784 -0.000002128 -0.000008981 0.000006501 0.000010178 -0.000012098 -0.000007437 0.000017890 0.000013883 0.000002072 0.000015945 -0.000006198 -0.000014296 -0.000019033 0.000024531 0.000003978 -0.000024422 -0.000017045 0.000014598 -0.000013113 -0.000006559 -0.000001276 0.000006259 0.000000555 -0.000003563 0.000007586 0.000005248 0.000003796 0.000008069 0.000007692 -0.000000377 -0.000003858 -0.000001096 -0.000000638 0.000007462 -0.000001146 0.000001037 -0.000001558 0.000001604 0.000000044 0.000004654 -0.000005258 -0.000012295 0.000004248 -0.000007546 0.000000164 -0.000003647 0.000001003 -0.000002230 0.000001945 -0.000003515 0.000005898 -0.000000955 -0.000000824 0.000003180 0.000008036 0.000001270 0.000000844 0.000001084 -0.000002846 0.000000760 0.000005373 -0.000002304 -0.000007919 -0.000000266 0.000001819 -0.000000583 -0.000004848 -0.000002645 -0.000006207 0.000001232 -0.000002747 0.000000333 -0.000003368 0.000005586 0.000002674 0.000000407 0.000000370 -0.000001554 -0.000001763 -0.000004002 0.000002860 0.000003216 0.000005452 -0.000003394 -0.000004167 0.000000045 -0.000004185 -0.000005354 0.000002666 0.000005537 -0.000003067 0.000003225 0.000005656 -0.000003854 -0.000005725 -0.000001551 0.000000125 -0.000006317 0.000002684 -0.000002948 -0.000000061 -0.000001524 0.000001830 0.000003338 0.000003105 0.000003145 -0.000001158 -0.000001591 0.000005555 -0.000004393 -0.000000296 0.000005464 0.000002127 -0.000001284 0.000004668 0.000005107 -0.000004587 0.000006072 0.000005039 0.000001187 -0.000004392 0.000008117 -0.000001696 -0.000003596 0.000004854 -0.000002042 -0.000002809 -0.000002156 0.000003562 -0.000001455 -0.000004550 0.000007465 0.000000504 0.000002166 0.000006787 0.000001139 -0.000003887 -0.000003071 -0.000000690 -0.000005622 -0.000005261 0.000002832 -0.000004372 -0.000001766 0.000004461 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:58NCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000066022 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C18H39N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:58NCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1966.inp" -scrdir="/scratch/" chk=000066022-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 000066022 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000215 0.000064 0.075152 0.022742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.192353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.6615886122 268 612 268 77 77 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 58 58 58 1.00e+00 60 F C18H39N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:58NCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1548487 0.1479031 0.0790187 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= 18528 NPrTT= 89769 LenC2= 14306 LenP2D= 41909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.71D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 244 244 244 244 245 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -762.403671675186 -762.589784592334 -0.186112917148 -762.962838894265 -0.373054301931 -762.962765578190 0.000073316074 -762.963886123784 -0.001120545593 -762.963964329500 -0.000078205716 -762.963969649990 -0.000005320490 -762.964055547563 -0.000085897573 -762.964055794270 -0.000000246707 -762.964055787618 0.000000006652 -762.964055808490 -0.000000020872 -762.964055808683 -0.000000000194 -762.964055808719 -0.000000000036 -762.964055808733 -0.000000000014 -762.964055809 14 7.585444360736e+02 -4.561329785286e+03 1.643159704792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645315. IVT= 237814 IEndB= 237814 NGot= 939524096 MDV= 289611202 LenX= 289611202 LenY= 289538937 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= 36046 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659424196. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.66D+02 2.09D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.86D+01 5.02D-01. 174 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.53D-02 1.18D-02. 169 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.02D-06 9.41D-05. 50 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.30D-10 6.45D-07. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.17D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 744 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.155 -0.071 224.500 -0.245 0.040 172.486 308.669 0.064 308.590 0.008 -0.071 294.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4522.400S 2017-05-31T02:38:27.000+02:00 -13.97376 -9.90621 -9.90615 -9.90601 -9.88447 -9.88444 -9.88436 -9.88305 -9.88297 -9.88285 -9.88196 -9.88192 -9.88180 -9.87915 -9.87903 -9.87878 -9.87630 -9.87627 -9.87620 -0.82266 -0.72044 -0.72027 -0.71537 -0.68637 -0.68616 -0.67031 -0.63277 -0.63260 -0.60444 -0.56794 -0.56765 -0.53327 -0.51517 -0.51484 -0.50740 -0.50677 -0.50665 -0.49092 -0.42491 -0.42457 -0.41775 -0.40720 -0.40680 -0.39217 -0.38152 -0.38100 -0.37301 -0.36903 -0.36900 -0.35876 -0.34934 -0.34905 -0.34563 -0.33527 -0.33481 -0.32749 -0.31988 -0.31953 -0.30478 -0.30012 -0.29965 -0.29929 -0.29301 -0.29281 -0.28108 -0.27709 -0.27558 -0.27531 -0.27372 -0.27359 -0.27001 -0.26904 -0.26743 -0.26733 -0.25748 -0.25702 -0.14792 0.08427 0.08463 0.08519 0.08772 0.09293 0.09303 0.09668 0.10596 0.10634 0.11094 0.12141 0.12236 0.12263 0.13115 0.13167 0.14123 0.14974 0.15002 0.15020 0.15194 0.15236 0.15866 0.16101 0.16164 0.16195 0.17567 0.17611 0.18014 0.18080 0.18107 0.18473 0.18480 0.18579 0.19004 0.19065 0.19325 0.19704 0.19835 0.19935 0.20494 0.20558 0.20637 0.21444 0.21773 0.21805 0.23299 0.23356 0.23898 0.24365 0.24478 0.24603 0.25381 0.25716 0.25841 0.26331 0.26425 0.26505 0.27387 0.27830 0.27843 0.28185 0.28384 0.28458 0.30933 0.31041 0.31075 0.31309 0.31492 0.31518 0.32750 0.33491 0.33561 0.34252 0.34628 0.34727 0.35535 0.35647 0.35659 0.36781 0.37918 0.38017 0.40080 0.40113 0.41033 0.41494 0.42797 0.42893 0.44091 0.44887 0.44998 0.47088 0.47188 0.47346 0.48989 0.49198 0.49246 0.49891 0.50925 0.50997 0.52780 0.53427 0.53433 0.54602 0.55832 0.55882 0.55966 0.61573 0.61956 0.66479 0.66509 0.72912 0.74302 0.84954 0.85001 0.85049 0.86708 0.87952 0.88019 0.90651 0.90697 0.91658 0.94247 0.95830 0.95883 0.97954 0.98097 0.98854 0.99636 0.99770 0.99949 1.00319 1.00422 1.00625 1.02643 1.02763 1.02955 1.06986 1.07090 1.08324 1.08372 1.08689 1.08909 1.08959 1.09208 1.09838 1.11878 1.12029 1.13499 1.15381 1.15590 1.17069 1.17233 1.17397 1.18767 1.19359 1.19615 1.20140 1.20328 1.20343 1.22769 1.23292 1.24740 1.27623 1.29481 1.29514 1.35487 1.41441 1.41733 1.48010 1.53891 1.54098 1.62064 22.48557 22.51028 22.51050 22.56507 22.58478 22.58487 22.61229 22.62636 22.62679 22.65330 22.65803 22.65833 22.67769 22.68150 22.68165 22.68689 22.70211 22.70308 31.58132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.103797 -0.370991 -0.371669 -0.371770 -0.386138 -0.385379 -0.384860 -0.354266 -0.355952 -0.354621 -0.355830 -0.354951 -0.355809 -0.355867 -0.356483 -0.355984 -0.696388 -0.696160 -0.696255 0.201641 0.180762 0.201492 0.181107 0.200734 0.183255 0.211863 0.188348 0.212665 0.187574 0.210882 0.189680 0.184087 0.184578 0.183399 0.185758 0.185315 0.182963 0.190867 0.187372 0.191177 0.186868 0.190324 0.188192 0.195035 0.194449 0.195275 0.194333 0.194673 0.194778 0.209627 0.214728 0.210277 0.209540 0.214735 0.210285 0.209675 0.214666 0.210189 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 N C C C C C C C C C C C C C C C C C C -0.103797 0.011413 0.010930 0.012219 0.014073 0.014860 0.015702 0.014399 0.013206 0.013657 0.022410 0.023094 0.022707 0.033617 0.033124 0.033467 -0.061756 -0.061600 -0.061725 0.00000 6.41338093e-03 -5.12157486e-03 -2.88473941e-01 2.27155455e+02 -7.05596199e-02 2.24499697e+02 -2.44839279e-01 3.98551724e-02 1.72485863e+02 -21.1769 -16.0133 -7.8603 -7.3556 -0.0010 -0.0008 0.0008 11.4991 14.6235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9956 7.7881 12.0453 16.8512 26.1755 38.4232 48.4944 58.7462 62.4424 81.0918 86.2339 101.6389 106.4536 106.7435 110.9969 122.4062 131.5922 133.3675 173.8068 205.9436 207.8667 220.2611 224.1055 226.0143 230.4376 257.3510 259.2064 322.0055 358.9638 361.6556 430.3455 437.4449 437.8514 459.6057 527.6089 530.7974 720.0175 720.7384 723.5365 735.6003 736.5615 738.7573 784.8360 789.6343 791.1615 825.8793 874.5576 877.7686 879.7913 888.0124 888.3964 891.5748 972.8072 976.5072 980.9155 1002.5919 1003.5987 1009.8335 1024.2592 1025.6738 1033.7574 1057.0766 1058.6426 1064.8308 1073.0247 1078.7542 1079.0653 1084.4620 1086.3698 1114.7869 1118.0142 1118.5385 1146.1100 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