Gaussian 09 GINC-KIMIK2029 CBGUSER 000175408 EM64L-G09RevD.01 21-Sep-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 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/rA:52NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5326.inp" -scrdir="/scratch/" chk=000175408.chk nprocshared=4 mem=7500MB #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 000175408 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 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 3 4 7 5 6 8 5 19 20 6 21 22 23 24 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 50 51 52 1.4681 1.4681 1.4616 1.468 1.4679 1.4615 1.5325 1.0986 1.0969 1.5326 1.0944 1.0987 1.0969 1.0985 1.0988 1.0944 1.5283 1.0975 1.098 1.5283 1.0975 1.0979 1.532 1.0978 1.0951 1.532 1.0979 1.0951 1.5302 1.0971 1.0971 1.5303 1.0971 1.0971 1.5293 1.0966 1.0967 1.5294 1.0967 1.0968 1.5205 1.0962 1.0962 1.5205 1.0962 1.0962 1.0946 1.0945 1.0947 1.0947 1.0946 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 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 3 3 4 5 5 6 1 1 1 5 5 19 1 1 1 6 6 21 2 2 2 3 3 23 2 2 2 4 4 25 1 1 1 9 9 27 2 2 2 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 47 47 48 16 16 16 50 50 51 1 1 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 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 4 7 7 6 8 8 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.453 110.8091 110.8015 110.4158 110.8005 110.8054 110.8765 110.8148 109.8738 109.7234 108.0988 107.3499 110.8543 111.2803 110.9278 106.9562 109.44 107.2328 110.8586 109.8745 110.8371 108.0845 109.7322 107.3499 110.8363 110.9478 111.2923 109.4457 106.9485 107.22 110.1542 111.7715 109.9197 110.9935 107.168 106.6695 110.15 111.7691 109.9279 110.9853 107.1715 106.6731 113.2799 109.4721 110.999 108.937 107.2305 106.6815 113.2822 109.4731 111.0077 108.9287 107.239 106.6682 113.4232 108.8394 109.1501 109.2885 109.1608 106.7637 113.4278 109.1459 108.8375 109.16 109.2838 106.7711 111.2016 109.4578 109.5627 109.8295 109.5376 107.1631 111.2063 109.4547 109.5629 109.8262 109.5376 107.1646 111.4923 109.8616 109.8772 109.0883 109.1895 107.2299 111.4951 109.8691 109.8564 109.193 109.0897 107.2358 110.9852 110.2633 110.9974 108.0932 108.3155 108.0809 110.9865 110.2598 111.0003 108.0864 108.3216 108.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 5 19 20 5 19 20 6 21 22 6 21 22 9 27 28 9 27 28 3 23 24 3 23 24 4 25 26 4 25 26 10 29 30 10 29 30 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 56.6539 -65.4463 176.0868 179.83 57.7298 -60.7371 -56.6941 -175.5951 65.1081 -179.8746 61.2244 -58.0724 160.9451 -75.17 43.077 -76.0803 47.8047 166.0516 56.7739 176.1782 -65.3406 179.9229 -60.6727 57.8085 -56.8141 64.9967 -175.7014 -179.9603 -58.1496 61.1524 160.9627 -75.1676 43.0878 -76.1135 47.7562 166.0116 -56.9345 -177.4079 65.8226 65.8004 -54.673 -171.4425 -177.4269 62.0998 -54.6698 57.0204 -65.6662 178.4978 178.4986 55.8119 -60.0241 -65.6491 171.6643 55.8283 179.7375 -58.4697 59.0363 55.4027 177.1956 -65.2984 -60.709 61.0838 178.5898 179.7368 -58.4787 59.0168 55.4139 177.1984 -65.3061 -60.6999 61.0845 178.58 -178.917 59.2004 -56.9729 58.9912 -62.8914 -179.0647 -56.1053 -177.9879 65.8388 -178.9275 -56.9845 59.1942 58.9838 -179.0732 -62.8944 -56.0974 65.8456 -177.9756 -177.0497 61.4211 -55.8165 -55.4178 -176.947 65.8154 61.0122 -60.517 -177.7546 -177.0483 61.4257 -55.8119 61.0166 -60.5094 -177.7471 -55.4191 -176.9451 65.8172 -178.7099 -57.6502 60.0922 -57.3979 63.6618 -178.5958 60.0423 -178.898 -61.1557 -178.7019 60.0995 -57.642 -57.3929 -178.5916 63.6669 60.047 -61.1516 -178.8931 -60.2055 -179.9528 60.3074 178.2848 58.5374 -61.2024 61.3922 -58.3551 -178.095 -60.2091 -179.9465 60.3142 61.3825 -58.3549 -178.0942 178.2848 58.5474 -61.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 312 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 11790 LenP2D= 36168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.68D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00287 0.00343 0.00360 0.00367 0.00378 0.00381 0.00406 0.00438 0.00495 0.00648 0.00775 0.00816 0.00882 0.01162 0.01371 0.02693 0.02810 0.03463 0.03466 0.03470 0.03513 0.03543 0.03575 0.03611 0.03690 0.04098 0.04403 0.04505 0.04587 0.04806 0.04807 0.04817 0.04820 0.04853 0.04862 0.04870 0.04874 0.04960 0.05446 0.05511 0.05538 0.05542 0.05558 0.05616 0.05616 0.05727 0.06147 0.06172 0.08019 0.08246 0.08330 0.08432 0.08440 0.08444 0.08456 0.08459 0.08483 0.08895 0.08905 0.09048 0.09107 0.09298 0.09571 0.09605 0.09710 0.12138 0.12179 0.12274 0.12276 0.12276 0.12293 0.12302 0.12409 0.12681 0.12972 0.13009 0.14282 0.15974 0.15999 0.16000 0.16000 0.16000 0.16019 0.16330 0.17762 0.18401 0.20202 0.21798 0.21903 0.21905 0.21909 0.21912 0.21962 0.22009 0.22042 0.24259 0.26654 0.28012 0.29225 0.29240 0.29379 0.29398 0.29482 0.29501 0.29579 0.29661 0.30094 0.30320 0.31754 0.32880 0.33743 0.33822 0.33839 0.33844 0.33850 0.33908 0.33918 0.33932 0.33935 0.33960 0.34002 0.34003 0.34011 0.34029 0.34031 0.34046 0.34052 0.34056 0.34069 0.34090 0.34102 0.34105 0.34106 0.34119 0.34207 0.34233 0.34276 0.34278 0.34279 0.34281 0.34294 0.34307 0.34312 0.34966 0.35298 0.35980 0.36519 0.36782 0.39137 RFO step: Lambda=-1.28710920D-08. 1 2 3 0.00134289 0.00000160 0.00000000 0.00000106 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.80559 2.80407 2.80566 2.80559 2.80408 2.80568 2.90396 2.11739 2.09112 2.90710 2.08684 2.11841 2.09112 2.11739 2.11841 2.08683 2.91461 2.12268 2.09470 2.91461 2.12269 2.09469 2.92117 2.09333 2.09439 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0.00029 0.00023 0.00025 0.00025 0.00024 0.00025 0.00025 0.00026 0.00027 0.00027 0.00023 0.00024 0.00025 0.00022 0.00023 0.00024 2.80562 2.80410 2.80571 2.80563 2.80410 2.80572 2.90394 2.11738 2.09112 2.90710 2.08683 2.11841 2.09112 2.11738 2.11840 2.08683 2.91460 2.12268 2.09470 2.91459 2.12268 2.09470 2.92118 2.09334 2.09439 2.92118 2.09334 2.09439 2.92002 2.09826 2.09878 2.92003 2.09878 2.09826 2.92124 2.09822 2.09784 2.92124 2.09822 2.09784 2.91780 2.09652 2.09634 2.91781 2.09633 2.09652 2.09093 2.08942 2.09100 2.09093 2.08942 2.09100 1.91425 1.94788 1.97643 1.91426 1.94788 1.97639 1.93036 1.94652 1.89542 1.89508 1.90972 1.88602 1.93386 1.90606 1.93988 1.89902 1.89786 1.88612 1.93036 1.89541 1.94652 1.90972 1.89508 1.88602 1.93388 1.93987 1.90606 1.89784 1.89903 1.88612 1.98590 1.94495 1.86979 1.90522 1.89161 1.86120 1.98588 1.94493 1.86980 1.90520 1.89163 1.86121 1.95747 1.89235 1.92873 1.92054 1.89750 1.86508 1.95749 1.89235 1.92871 1.92056 1.89748 1.86507 1.97574 1.90760 1.91155 1.90565 1.90483 1.85454 1.97571 1.91155 1.90762 1.90481 1.90567 1.85454 1.97725 1.90842 1.90796 1.90561 1.90662 1.85392 1.97726 1.90841 1.90796 1.90561 1.90663 1.85391 1.97253 1.90524 1.90488 1.91153 1.91186 1.85402 1.97252 1.90489 1.90524 1.91186 1.91153 1.85402 1.93692 1.94681 1.93711 1.88137 1.87771 1.88112 1.93692 1.94682 1.93710 1.88138 1.87770 1.88112 1.00839 -1.10249 3.10424 -3.07000 1.10231 -0.97415 -1.00063 -3.09219 1.11168 3.09406 1.00250 -1.07683 2.92777 -1.19219 0.83747 -1.18510 0.97814 3.00780 1.00833 3.10418 -1.10255 -3.07010 -0.97425 1.10221 -1.00058 1.11170 -3.09217 3.09412 -1.07678 1.00254 2.92772 -1.19228 0.83739 -1.18516 0.97803 3.00770 -1.02247 -3.10972 1.11868 1.11868 -0.96858 -3.02336 -3.10973 1.08620 -0.96858 1.00740 -1.12955 3.10318 3.10317 0.96621 -1.08424 -1.12956 3.01667 0.96622 -3.00888 -0.88466 1.15403 1.08973 -3.06924 -1.03055 -0.93098 1.19323 -3.05126 -3.00931 -0.88506 1.15361 1.08934 -3.06960 -1.03092 -0.93139 1.19286 -3.05165 -3.11829 1.03678 -0.98836 1.05690 -1.07122 -3.09635 -0.98019 -3.10831 1.14974 -3.11818 -0.98829 1.03686 1.05697 -3.09632 -1.07117 -0.98011 1.14979 -3.10825 -3.13300 1.02049 -1.00234 -1.00379 -3.13348 1.12687 1.01650 -1.11319 -3.13602 -3.13313 1.02037 -1.00246 1.01640 -1.11329 -3.13611 -1.00390 -3.13359 1.12678 -3.14084 -1.00907 1.01041 -1.00958 1.12220 -3.14151 1.01094 -3.14047 -1.12100 -3.14078 1.01047 -1.00902 -1.00954 -3.14147 1.12223 1.01098 -1.12095 -3.14044 -1.03948 -3.13764 1.04758 3.11546 1.01730 -1.08067 1.08854 -1.00962 -3.10758 -1.03941 -3.13757 1.04765 1.08862 -1.00955 -3.10751 3.11554 1.01737 -1.08059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.005956 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.211970e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 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 3 4 7 5 6 8 5 19 20 6 21 22 23 24 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 50 51 52 1.4847 1.4839 1.4847 1.4847 1.4839 1.4847 1.5367 1.1205 1.1066 1.5384 1.1043 1.121 1.1066 1.1205 1.121 1.1043 1.5423 1.1233 1.1085 1.5423 1.1233 1.1085 1.5458 1.1077 1.1083 1.5458 1.1077 1.1083 1.5452 1.1103 1.1106 1.5452 1.1106 1.1103 1.5459 1.1103 1.1101 1.5459 1.1103 1.1101 1.544 1.1094 1.1093 1.544 1.1093 1.1094 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 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 3 3 4 5 5 6 1 1 1 5 5 19 1 1 1 6 6 21 2 2 2 3 3 23 2 2 2 4 4 25 1 1 1 9 9 27 2 2 2 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 18 18 45 15 15 15 47 47 48 16 16 16 50 50 51 1 1 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 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 4 7 7 6 8 8 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 109.6795 111.6129 113.2392 109.6793 111.6118 113.2406 110.6002 111.5288 108.601 108.5774 109.4193 108.0613 110.8002 109.2099 111.1465 108.8091 108.7384 108.0661 110.5999 108.6001 111.5289 109.4192 108.5782 108.0616 110.8009 111.1465 109.2108 108.7377 108.8079 108.0663 113.7811 111.437 107.1354 109.1595 108.3829 106.6372 113.7824 111.4391 107.1322 109.1605 108.3814 106.6371 112.1551 108.4238 110.5056 110.0419 108.7195 106.859 112.1569 108.4239 110.5056 110.0412 108.719 106.8583 113.2014 109.3005 109.5206 109.1864 109.1388 106.2568 113.1994 109.5214 109.3013 109.1389 109.1867 106.2571 113.2889 109.3432 109.3197 109.1822 109.242 106.2212 113.2897 109.3424 109.3195 109.1826 109.2417 106.221 113.0177 109.1601 109.1427 109.5234 109.5419 106.2274 113.0169 109.1432 109.1602 109.5419 109.5235 106.2275 110.9777 111.5444 110.9873 107.7948 107.5842 107.7806 110.9776 111.5447 110.987 107.7951 107.584 107.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 5 19 20 5 19 20 6 21 22 6 21 22 9 27 28 9 27 28 3 23 24 3 23 24 4 25 26 4 25 26 10 29 30 10 29 30 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 57.777 -63.1639 177.8612 -175.8931 63.1659 -55.809 -57.3344 -177.1751 63.6891 177.2642 57.4235 -61.7123 167.6983 -68.3616 47.9297 -67.9455 55.9947 172.2859 57.7762 177.8595 -63.1658 -175.8932 -55.8099 63.1648 -57.334 63.6891 -177.1742 177.2652 -61.7117 57.4251 167.6848 -68.3709 47.9195 -67.9591 55.9852 172.2756 -58.5831 -178.1745 64.0956 64.095 -55.4963 -173.2263 -178.1758 62.2329 -55.4971 57.7229 -64.7138 177.8038 177.8031 55.3665 -62.116 -64.7137 172.8496 55.3672 -172.4676 -50.7551 66.0495 62.3689 -175.9186 -59.1141 -53.4077 68.3048 -174.8906 -172.4737 -50.7609 66.0428 62.3581 -175.9292 -59.1254 -53.4181 68.2947 -174.9016 -178.6644 59.4003 -56.6307 60.5536 -61.3817 -177.4127 -56.1626 -178.0979 65.8711 -178.6648 -56.6318 59.4005 60.5524 -177.4146 -61.3823 -56.1621 65.8709 -178.0969 -179.5193 58.4603 -57.4392 -57.5203 -179.5406 64.5599 58.2338 -63.7866 -179.6861 -179.5203 58.4587 -57.44 58.2331 -63.7879 -179.6866 -57.5214 -179.5424 64.5588 -179.9484 -57.8072 57.8993 -57.8382 64.303 -179.9905 57.9281 -179.9307 -64.2242 -179.9466 57.9012 -57.8058 -57.8365 -179.9886 64.3044 57.9298 -64.2224 -179.9294 -59.5735 -179.7898 60.0055 178.4891 58.2728 -61.9319 62.3549 -57.8614 -178.0661 -59.5685 -179.7851 60.0102 62.36 -57.8566 -178.0613 178.4945 58.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/rA:52NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0917456 0.0818062 0.0774945 -9.90284 -9.90176 -9.90175 -9.87846 -9.87845 -9.87671 -9.87669 -9.87619 -9.87617 -9.87364 -9.87363 -9.87016 -9.87014 -0.85921 -0.82359 -0.72740 -0.72482 -0.69590 -0.68517 -0.68424 -0.65100 -0.62595 -0.59665 -0.57720 -0.56071 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0.27517 0.41959 -0.14403 -0.29139 0.18449 -0.01416 0.08487 0.21535 0.17767 0.12008 0.04275 0.27648 0.28538 -0.06575 -0.00798 -0.14794 0.05856 -0.27696 0.09273 -0.30118 0.09802 0.19161 -0.14686 0.07354 0.08247 0.03042 -0.01811 0.01187 0.00933 -0.01026 -0.00649 -0.00674 0.00621 -0.00045 0.00592 0.00622 -0.00377 -0.00389 0.00349 0.00071 -0.00110 -0.00129 -0.00130 0.00089 0.00100 -0.00062 0.00004 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00018 0.00003 0.00019 0.00001 -0.00038 0.00001 0.00023 0.00001 0.00029 0.00001 0.00372 0.00002 -0.00058 0.00024 0.00025 0.00055 0.00361 0.00130 0.00549 0.00712 -0.00854 0.00967 -0.00248 -0.01321 0.01289 -0.02097 -0.01606 0.01254 -0.00383 0.00129 -0.00077 0.01369 -0.01968 -0.02238 0.01271 -0.00373 -0.02261 0.02571 0.02928 -0.01943 0.01462 0.03952 -0.03878 -0.06043 0.00843 -0.01963 -0.01911 -0.05408 0.00871 -0.05096 0.00754 0.07607 0.08750 0.00974 0.01260 0.00151 -0.08189 0.07518 0.05110 -0.04779 -0.02269 -0.00921 0.01669 -0.01029 0.00167 0.00097 0.07163 0.06691 -0.10505 -0.40311 0.45393 -0.12885 0.22851 -0.32339 -0.27343 0.22311 -0.13263 -0.12818 0.01308 -0.03639 0.26035 -0.20992 0.14983 0.04710 0.14151 -0.17198 -0.31371 -0.18912 -0.38158 0.12993 -0.55716 0.51957 0.20690 -1.06915 1.03919 -0.53713 0.29156 0.13095 -0.04677 0.10454 0.29562 0.11541 -0.44862 0.05317 -0.76658 -0.56727 -0.44654 -0.01505 -0.00736 0.35959 -0.35320 0.06980 -0.04397 -0.13342 0.17258 0.14629 -0.02432 0.33874 0.46322 -0.28456 -0.07498 -0.02886 0.08391 0.17654 -0.06831 0.10824 -0.24761 0.23124 -0.00577 0.07998 0.09577 -0.09524 -0.26279 0.04494 -0.19871 -0.00873 0.04098 -0.11299 -0.08416 0.03146 0.25553 0.34147 0.11099 0.41385 0.12109 -0.13955 -0.24140 -0.14236 0.13877 0.25567 -0.44243 0.59033 0.56091 -0.14882 -0.09801 0.27477 -0.12594 -0.41898 0.05674 -0.23143 0.29014 -0.07816 0.10950 0.08622 -0.12153 0.25974 0.00605 0.02871 -0.24554 0.07585 0.09046 -0.48282 -0.44168 0.00798 -0.64790 -0.79990 0.38158 0.10606 0.50162 -0.43119 -0.31198 -0.43429 0.15440 0.02385 -0.39915 0.47470 0.07477 -0.18744 -0.05674 -0.33149 0.38954 -0.18662 1.09117 -0.04968 1.22872 -0.80138 -0.49215 -0.76377 0.29597 0.47620 -0.29113 0.13626 -0.21507 -0.39145 -0.24772 0.00752 -0.16731 -0.00148 0.00326 0.28208 -0.20292 0.15853 -0.10226 0.29014 0.13284 0.23739 0.03461 -0.15091 0.10842 -0.05959 -0.07922 -0.02274 -0.00136 -0.00084 -0.03454 0.04107 0.03286 0.04682 -0.04841 0.00410 -0.06259 -0.06933 0.04646 0.06093 -0.05599 0.00832 -0.01021 -0.00143 0.01113 -0.00896 -0.00374 0.00171 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 1 -0.0024 -0.0844 -0.0005 0.0844 -115.9527 -112.9626 -118.4282 0.0071 3.3526 -0.0093 -0.1716 2.8186 -2.6470 0.0071 3.3526 -0.0093 -0.0330 -29.2994 0.0022 0.0087 -30.3270 0.0359 -0.0204 -3.6568 0.0094 5.4729 -17864.1171 -1264.1920 -327.1878 -0.0404 69.9924 0.1001 -0.0868 -0.2487 0.0701 -3191.0056 -2983.0382 -285.8375 -0.0341 21.6711 -0.0105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/rA:52NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1782728 0.0777153 0.0740194 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= 225 225 225 225 225 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 11658 LenP2D= 35660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.83D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 224 224 224 224 224 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -738.037710086433 -738.201571543058 -0.163861456626 -738.523293387896 -0.321721844838 -738.522431960940 0.000861426956 -738.526521059179 -0.004089098239 -738.526572630428 -0.000051571250 -738.526578719935 -0.000006089507 -738.526547660267 0.000031059669 -738.526548367240 -0.000000706973 -738.526548357288 0.000000009952 -738.526548403187 -0.000000045899 -738.526548403780 -0.000000000593 -738.526548403771 0.000000000009 -738.526548403786 -0.000000000015 -738.526548404 14 7.355441078128e+02 -4.326949824320e+03 1.546378807236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604268. IVT= 206142 IEndB= 206142 NGot= 983040000 MDV= 506154733 LenX= 506154733 LenY= 506092788 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.25301148e-04 -3.31865751e-02 -1.83392403e-04 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 7 7 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 -0.000011968 -0.003629901 -0.004068182 0.000005793 -0.003700638 0.003979841 -0.007138103 -0.002019968 -0.009586734 -0.009038986 0.001598775 -0.010999847 0.007191873 -0.002069492 0.009746557 0.009104960 0.001778220 0.010979681 0.011277373 0.002227878 -0.015620348 -0.011303051 0.002357782 0.015558220 0.009121369 0.003506549 0.003252978 -0.009182986 0.003456243 -0.003131038 -0.004761433 -0.000862696 -0.002137702 0.004755130 -0.000828824 0.002144008 -0.000525333 -0.007549192 0.006849612 0.000540821 -0.007562844 -0.006781953 -0.001487906 0.004169074 -0.004109407 0.001544052 0.004176604 0.004060996 0.006523267 0.001182881 0.001103220 -0.006578149 0.001185960 -0.001100167 -0.004271647 -0.001394456 0.013163737 0.005459977 -0.003562311 -0.002500017 0.006574761 0.003153040 -0.002640535 -0.003051281 0.000495002 0.013451327 -0.005460437 -0.003557570 0.002505449 0.004251005 -0.001398891 -0.013240369 0.003032208 0.000404217 -0.013405475 -0.006565613 0.003135362 0.002630833 0.000167829 0.004202111 0.014195546 -0.000392195 -0.007268410 -0.000676393 -0.000193764 0.004140622 -0.014188841 0.000382779 -0.007293791 0.000702501 -0.002571302 -0.002770415 -0.005247052 -0.005269828 0.006851090 -0.000599447 0.002583478 -0.002747299 0.005184473 0.005278942 0.006874035 0.000549266 0.004528645 -0.007400968 0.000663144 0.000569390 0.001538232 0.008384915 -0.000590365 0.001506640 -0.008391216 -0.004526956 -0.007406278 -0.000645524 -0.002534172 0.007791643 -0.000239099 0.000242791 -0.000922991 -0.008074345 0.002530840 0.007779844 0.000220150 -0.000227524 -0.000883692 0.008013625 -0.001243716 -0.000076085 0.008076354 0.001611405 -0.007846929 0.000500000 -0.001627456 -0.007857833 -0.000481526 0.001222876 -0.000113779 -0.008043928 0.000853325 -0.000380511 -0.007345094 0.008012920 0.001884113 0.001104813 -0.001970227 0.007094009 -0.000114889 -0.000833938 -0.000348646 0.007337211 -0.007975031 0.001887213 -0.001086972 0.001965557 0.007077271 0.000097642 0.015620348 0.005720111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.539265787484 -738.539377898882 -0.000112111398 -738.538870085888 0.000507812993 -738.538870452907 -0.000000367019 -738.538870674228 -0.000000221321 -738.538870794114 -0.000000119886 -738.538870798146 -0.000000004032 -738.538870798274 -0.000000000128 -738.538870798304 -0.000000000030 -738.538870798 9 7.344229808432e+02 -4.287081307737e+03 1.527137013486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604268. IVT= 206142 IEndB= 206142 NGot= 983040000 MDV= 506154733 LenX= 506154733 LenY= 506092788 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= 30876 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 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 -13.978367 -13.978363 -9.908527 -9.908526 -9.907906 -9.907814 -9.907071 -9.906984 -9.885246 -9.885245 -9.884746 -9.884746 -9.883026 -9.883025 -9.882275 -9.882272 -9.876882 -9.876881 -0.847778 -0.811375 -0.721850 -0.719011 -0.690284 -0.680064 -0.679526 -0.646350 -0.623232 -0.595039 -0.571543 -0.558996 -0.541870 -0.512678 -0.510465 -0.508601 -0.507766 -0.479369 -0.437382 -0.424758 -0.420511 -0.404637 -0.403225 -0.396819 -0.391255 -0.389193 -0.382801 -0.369632 -0.368856 -0.361671 -0.349941 -0.347760 -0.338815 -0.338415 -0.331033 -0.328787 -0.313764 -0.307037 -0.300415 -0.299711 -0.298021 -0.295749 -0.288242 -0.285771 -0.277645 -0.276853 -0.275779 -0.271781 -0.269392 -0.268540 -0.265713 -0.257884 -0.156155 -0.155706 0.080458 0.081891 0.089644 0.090818 0.091846 0.092397 0.100536 0.107390 0.111208 0.118412 0.120303 0.127383 0.133988 0.134863 0.139731 0.140925 0.148203 0.149914 0.153336 0.157807 0.159317 0.160924 0.164150 0.166726 0.170850 0.171576 0.177073 0.181797 0.182469 0.186044 0.188036 0.190489 0.191800 0.199252 0.199918 0.206138 0.210686 0.213836 0.216675 0.218169 0.221465 0.222647 0.225832 0.234379 0.235918 0.236740 0.241078 0.253242 0.259173 0.259228 0.261321 0.270804 0.271045 0.280928 0.281802 0.288757 0.292677 0.302943 0.311696 0.311949 0.322997 0.328576 0.329766 0.334884 0.339581 0.345704 0.352292 0.354562 0.360507 0.361796 0.364084 0.374494 0.383918 0.386595 0.398222 0.406578 0.408802 0.422524 0.426266 0.435518 0.444387 0.448319 0.462701 0.469990 0.491085 0.493453 0.496122 0.499374 0.509213 0.514894 0.521684 0.535027 0.541570 0.548639 0.567103 0.583171 0.596951 0.625656 0.675392 0.681422 0.763791 0.764292 0.809744 0.838960 0.851248 0.851355 0.861435 0.863391 0.907310 0.911595 0.911808 0.934788 0.948038 0.954598 0.969558 0.970551 0.983218 0.989313 0.992323 0.993299 1.007307 1.014450 1.016494 1.027770 1.030469 1.059501 1.070415 1.078956 1.083771 1.088092 1.088364 1.090242 1.109190 1.119157 1.122417 1.137001 1.146676 1.165671 1.170297 1.179008 1.186301 1.191212 1.196575 1.201357 1.202963 1.244133 1.244659 1.261810 1.279496 1.279561 1.302136 1.371689 1.383655 1.482729 1.487373 1.548507 1.590688 1.642257 22.483247 22.506754 22.541631 22.574399 22.584746 22.590389 22.612529 22.623456 22.639558 22.657287 22.658999 22.679341 22.679451 22.692263 22.693133 22.695738 31.560429 31.565996 22.048951 22.049250 15.958274 15.958342 15.958049 15.956875 15.958158 15.956521 15.958930 15.958940 15.958255 15.958289 15.958264 15.958291 15.957381 15.957441 15.957729 15.957730 1.652100 1.795338 1.326446 1.337698 1.372421 1.395386 1.454476 1.441313 1.460088 1.497506 1.421041 1.500851 1.488170 1.424248 1.325015 1.186759 1.174254 1.266496 1.137402 0.872002 0.847247 1.049485 1.042075 1.076062 1.110314 1.119853 1.094145 1.048275 1.052118 1.067655 1.196378 1.034432 1.138127 1.308059 1.144569 1.103713 1.235007 1.105791 1.199635 1.160296 1.172451 1.242895 1.358329 1.248454 1.143482 1.160506 1.112774 1.177367 1.022946 1.134484 1.468857 1.575116 1.698179 1.607735 1.352602 1.025609 1.056877 1.037932 0.936566 1.006692 1.220445 1.111568 1.082721 1.206603 1.194890 1.204251 1.295564 1.100653 1.350165 0.887315 1.186378 1.182708 1.067247 0.844155 1.459847 1.282505 1.045047 1.023524 1.279451 1.271435 1.267221 0.819414 0.892482 1.199404 1.209837 1.258458 1.312235 1.108646 1.141000 1.167267 1.234389 1.199811 1.448883 1.491512 1.412500 1.370281 1.296943 1.227807 1.477491 1.483508 1.644999 1.665415 1.436190 1.518405 1.645237 1.547343 1.431220 1.271267 1.308869 1.607839 1.399346 1.463189 1.078206 1.124564 1.515933 1.525503 1.381923 1.659938 1.851042 1.963000 1.662752 1.518023 1.509232 1.869974 1.735174 1.448673 1.813142 1.911809 1.609730 1.683502 2.197325 2.351323 1.983010 2.015016 2.276511 2.066502 2.000887 1.574883 2.270371 2.638437 2.501219 2.687113 1.838614 2.491407 2.021635 1.666974 2.166674 2.143155 1.674283 1.844502 1.713861 2.098006 2.110624 1.998647 1.845114 2.390690 2.355195 2.600098 2.929189 2.729782 2.758120 2.883835 2.998091 2.767674 3.109144 2.627219 3.023839 2.760176 2.990586 3.034665 3.103818 2.926452 2.549736 2.600539 3.023104 2.948276 3.020193 3.026186 3.057173 2.518758 2.496962 2.634015 2.601102 2.642882 2.608613 2.609276 2.628962 2.559519 2.562045 2.562232 2.617161 2.541541 2.545416 2.686048 2.720131 2.575714 2.682739 2.575988 2.630627 3.028367 2.713299 2.725472 2.656364 2.786863 2.715152 2.752838 2.807023 2.852356 3.174984 3.064369 3.768435 3.752719 57.409016 57.416603 57.408892 57.410687 57.414140 57.414530 57.398313 57.406030 57.386384 57.389988 57.387048 57.380506 57.380268 57.382710 57.373231 57.380001 80.072757 80.071852 7.344229808432D+02 PT3513.200S 2017-09-21T12:34:40.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.15938 0.83083 0.83378 0.74916 0.91152 0.90378 1.21025 0.05122 0.01295 0.38418 1.15938 0.83083 0.83384 0.74924 0.91144 0.90384 1.21024 0.05099 0.01298 0.38412 1.17428 0.81413 0.73270 0.61530 0.87820 0.85006 0.92634 0.10153 0.11875 0.18186 1.17427 0.81413 0.73150 0.62270 0.87669 0.85811 0.92488 0.08092 0.12020 0.18642 1.17428 0.81413 0.73270 0.61531 0.87826 0.84989 0.92655 0.10151 0.11860 0.18202 1.17427 0.81413 0.73148 0.62283 0.87671 0.85848 0.92454 0.08099 0.12026 0.18637 1.17429 0.81413 0.73427 0.61256 0.81953 0.93249 0.90241 0.03695 0.15880 0.19302 1.17429 0.81413 0.73427 0.61255 0.81944 0.93241 0.90264 0.03676 0.15862 0.19331 1.17425 0.81416 0.72578 0.60109 0.87030 0.90507 0.90238 0.08527 0.15665 0.17058 1.17425 0.81416 0.72577 0.60110 0.87029 0.90495 0.90248 0.08529 0.15643 0.17083 1.17426 0.81421 0.72413 0.60370 0.87495 0.90066 0.89876 0.06902 0.15475 0.16035 1.17426 0.81421 0.72413 0.60371 0.87492 0.90056 0.89887 0.06900 0.15460 0.16052 1.17427 0.81421 0.72667 0.59618 0.87232 0.90002 0.90007 0.05591 0.15508 0.16725 1.17427 0.81421 0.72666 0.59624 0.87228 0.89989 0.90014 0.05587 0.15490 0.16746 1.17426 0.81426 0.72631 0.58765 0.87002 0.90124 0.90327 0.07573 0.14817 0.16563 1.17426 0.81426 0.72631 0.58764 0.86999 0.90115 0.90337 0.07574 0.14791 0.16585 1.17422 0.81433 0.72672 0.66892 0.90836 0.90203 0.91222 0.19865 0.18860 0.20939 1.17422 0.81433 0.72672 0.66894 0.90837 0.90194 0.91226 0.19871 0.18840 0.20951 0.51892 0.29350 0.52018 0.26986 0.52168 0.27434 0.51831 0.29016 0.52018 0.26985 0.51896 0.29339 0.51828 0.29022 0.52166 0.27434 0.52116 0.29098 0.52061 0.26865 0.52115 0.29103 0.52063 0.26859 0.51641 0.26802 0.52198 0.27547 0.51637 0.26812 0.52199 0.27543 0.51944 0.29065 0.51924 0.28889 0.51924 0.28891 0.51944 0.29066 0.51890 0.28884 0.51882 0.28651 0.51889 0.28887 0.51878 0.28660 0.51960 0.28022 0.51949 0.27905 0.51950 0.27904 0.51958 0.28027 0.51575 0.27205 0.51635 0.26673 0.51572 0.27268 0.51574 0.27206 0.51633 0.26678 0.51571 0.27269 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 N N 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 -0.047051 -0.046907 -0.393158 -0.389822 -0.393251 -0.390054 -0.378449 -0.378420 -0.405532 -0.405553 -0.374803 -0.374778 -0.361979 -0.361935 -0.366527 -0.366478 -0.703425 -0.703392 0.187579 0.209955 0.203977 0.191525 0.209967 0.187649 0.191501 0.203998 0.187862 0.210740 0.187819 0.210783 0.215570 0.202551 0.215506 0.202579 0.189905 0.191869 0.191854 0.189894 0.192256 0.194663 0.192236 0.194617 0.200176 0.201463 0.201462 0.200146 0.212203 0.216917 0.211599 0.212200 0.216895 0.211597 0.00000 -9.90781 -9.90707 -9.90698 -9.88525 -9.88525 -9.88475 -9.88475 -9.88303 -9.88303 -9.88227 -9.88227 -9.87688 -9.87688 -0.84778 -0.81138 -0.72185 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0.72449 0.60687 0.85788 0.88791 0.90292 0.07240 0.13883 0.17551 1.17431 0.81428 0.72449 0.60687 0.85788 0.88785 0.90297 0.07241 0.13872 0.17562 1.17426 0.81436 0.72497 0.68421 0.89961 0.89045 0.90855 0.19756 0.18377 0.21852 1.17426 0.81436 0.72497 0.68421 0.89962 0.89040 0.90859 0.19757 0.18368 0.21861 0.50954 0.30800 0.51589 0.28202 0.51743 0.27971 0.50915 0.31004 0.51589 0.28202 0.50954 0.30800 0.50915 0.31004 0.51743 0.27972 0.51101 0.31718 0.51623 0.28091 0.51101 0.31718 0.51623 0.28091 0.51157 0.27912 0.51583 0.28468 0.51157 0.27912 0.51583 0.28469 0.51358 0.29979 0.51323 0.30093 0.51323 0.30093 0.51358 0.29979 0.51344 0.30017 0.51346 0.29713 0.51344 0.30017 0.51346 0.29713 0.51413 0.29159 0.51412 0.29098 0.51412 0.29098 0.51413 0.29159 0.51094 0.27892 0.51140 0.27352 0.51095 0.27947 0.51094 0.27892 0.51140 0.27352 0.51095 0.27947 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 N N 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 -0.069600 -0.069614 -0.373469 -0.369000 -0.373472 -0.369000 -0.345110 -0.345108 -0.401250 -0.401234 -0.361400 -0.361400 -0.352402 -0.352393 -0.355405 -0.355411 -0.696267 -0.696266 0.182456 0.202088 0.202858 0.180802 0.202088 0.182457 0.180805 0.202849 0.171807 0.202863 0.171811 0.202852 0.209311 0.199482 0.209309 0.199480 0.186631 0.185839 0.185840 0.186633 0.186386 0.189405 0.186385 0.189406 0.194280 0.194900 0.194901 0.194280 0.210145 0.215075 0.209578 0.210145 0.215076 0.209578 0.00000 2.45148310e-05 -8.13203531e-03 1.21438130e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0207 0.0000 0.0207 -114.2287 -113.7343 -118.5544 0.0027 2.7617 -0.0046 1.2771 1.7715 -3.0486 0.0027 2.7617 -0.0046 0.0059 -30.7581 -0.0461 0.0081 -23.3187 0.0025 -0.0044 -3.7544 0.0029 4.3710 -18713.7240 -1206.1534 -304.0513 0.1419 30.0865 0.1394 0.3365 -10.4652 0.4367 -3338.4878 -3134.6496 -270.6572 0.1681 10.8598 0.0130 0 -738.5388708 5.485E-9 4.818E-6 0.9494828,1.31706,-2.2665428,0.0020089,2.0532288,-0.0034242 C01 [X(C16H34N2)] 0.0000245 -0.008132 0.0000121 @ 0.000002345 0.000001142 -0.000018181 -0.000003937 0.000004533 0.000012752 -0.000009695 -0.000009238 0.000011440 -0.000005628 0.000007741 0.000006900 0.000010926 -0.000010154 -0.000011482 0.000003126 0.000006977 -0.000007694 0.000011469 0.000003693 0.000013186 -0.000012000 -0.000000507 -0.000008284 -0.000002319 -0.000008363 -0.000002513 0.000005860 -0.000007037 0.000003396 0.000002608 0.000004655 -0.000002290 -0.000001847 0.000005772 0.000001055 -0.000005438 0.000003451 -0.000006009 0.000004646 0.000002469 0.000005692 0.000002138 -0.000003236 -0.000001277 -0.000000842 -0.000001631 0.000000881 -0.000002512 -0.000000350 -0.000007468 0.000002558 -0.000000316 0.000007129 0.000004477 0.000000961 -0.000004578 0.000001293 0.000001787 -0.000002309 -0.000003675 -0.000002678 -0.000002079 0.000002338 0.000000090 -0.000003740 0.000000150 0.000001209 0.000001522 -0.000003961 0.000000345 0.000004725 -0.000002425 -0.000000345 0.000005673 -0.000001678 -0.000001752 0.000002127 0.000000224 -0.000002337 -0.000004831 -0.000000781 0.000002560 -0.000006500 0.000002284 -0.000000043 0.000008627 -0.000002092 0.000000034 0.000003745 -0.000000759 0.000002202 -0.000003502 0.000003683 -0.000000297 0.000000457 0.000001780 0.000000913 0.000003730 -0.000000733 0.000002849 -0.000001280 -0.000002177 -0.000001466 -0.000006024 0.000004855 0.000000088 -0.000003940 -0.000005225 0.000000704 0.000005092 0.000001726 -0.000002613 0.000005787 0.000002056 -0.000001278 -0.000004072 -0.000001879 -0.000000177 -0.000003938 -0.000002246 -0.000001370 0.000004247 0.000002627 -0.000000605 0.000003868 0.000003693 0.000000953 -0.000005586 -0.000002754 0.000000688 -0.000006601 0.000002142 -0.000000147 0.000006457 -0.000004197 0.000001383 0.000005990 -0.000001152 0.000000416 -0.000004961 -0.000000033 -0.000000129 -0.000007726 0.000002003 -0.000000731 -0.000004290 0.000001193 -0.000000152 0.000004492 -0.000000031 -0.000000126 0.000007645 -0.000002184 -0.000000535 0.000004537 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/rA:52NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000175408 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/rA:52NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25187.inp" -scrdir="/scratch/" chk=000175408-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 000175408 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000017 0.000005 0.006223 0.001854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.365839e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.9824412408 248 568 248 72 72 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 52 52 52 1.00e+00 60 F C16H34N2 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 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)/rA:52NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1782728 0.0777153 0.0740194 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= 15576 NPrTT= 75946 LenC2= 11658 LenP2D= 35660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.83D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 224 224 224 224 224 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -738.088084085589 -738.236654260042 -0.148570174453 -738.536587525266 -0.299933265224 -738.535364146541 0.001223378726 -738.539317841741 -0.003953695200 -738.539371899262 -0.000054057521 -738.539378299224 -0.000006399961 -738.538870916337 0.000507382886 -738.538871529114 -0.000000612777 -738.538871514340 0.000000014774 -738.538871564655 -0.000000050315 -738.538871565384 -0.000000000729 -738.538871565585 -0.000000000201 -738.538871565620 -0.000000000035 -738.538871566 14 7.344229760447e+02 -4.287081278948e+03 1.527136990097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604692. IVT= 206566 IEndB= 206566 NGot= 939524096 MDV= 462638405 LenX= 462638405 LenY= 462576460 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= 30876 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484413238. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.63D+02 2.49D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 8.13D+00 4.27D-01. 156 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.39D-02 1.83D-02. 152 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.54D-06 1.49D-04. 55 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.20D-10 9.71D-07. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.56D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 678 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.416 0.000 171.641 -1.644 0.000 151.678 291.630 0.000 281.710 -1.015 -0.001 269.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3446.400S 2017-09-21T12:49:09.000+02:00 -13.97837 -13.97836 -9.90853 -9.90853 -9.90791 -9.90781 -9.90707 -9.90698 -9.88525 -9.88525 -9.88475 -9.88475 -9.88303 -9.88303 -9.88227 -9.88227 -9.87688 -9.87688 -0.84778 -0.81138 -0.72185 -0.71901 -0.69028 -0.68006 -0.67953 -0.64635 -0.62323 -0.59504 -0.57154 -0.55900 -0.54187 -0.51268 -0.51046 -0.50860 -0.50777 -0.47937 -0.43738 -0.42476 -0.42051 -0.40464 -0.40323 -0.39682 -0.39126 -0.38919 -0.38280 -0.36963 -0.36886 -0.36167 -0.34994 -0.34776 -0.33882 -0.33842 -0.33103 -0.32879 -0.31376 -0.30704 -0.30041 -0.29971 -0.29802 -0.29575 -0.28824 -0.28577 -0.27765 -0.27685 -0.27578 -0.27178 -0.26939 -0.26854 -0.26571 -0.25788 -0.15615 -0.15571 0.08046 0.08189 0.08964 0.09082 0.09185 0.09240 0.10054 0.10739 0.11121 0.11841 0.12030 0.12738 0.13399 0.13486 0.13973 0.14093 0.14820 0.14991 0.15334 0.15781 0.15932 0.16092 0.16415 0.16673 0.17085 0.17158 0.17707 0.18180 0.18247 0.18604 0.18804 0.19049 0.19180 0.19925 0.19992 0.20614 0.21069 0.21384 0.21667 0.21817 0.22146 0.22265 0.22583 0.23438 0.23592 0.23674 0.24108 0.25324 0.25917 0.25923 0.26132 0.27080 0.27104 0.28093 0.28180 0.28876 0.29268 0.30294 0.31170 0.31195 0.32300 0.32858 0.32977 0.33488 0.33958 0.34570 0.35229 0.35456 0.36051 0.36180 0.36408 0.37449 0.38392 0.38659 0.39822 0.40658 0.40880 0.42252 0.42627 0.43552 0.44439 0.44832 0.46270 0.46999 0.49109 0.49345 0.49612 0.49937 0.50921 0.51489 0.52168 0.53503 0.54157 0.54864 0.56710 0.58317 0.59695 0.62566 0.67539 0.68142 0.76379 0.76429 0.80974 0.83896 0.85125 0.85135 0.86143 0.86339 0.90731 0.91159 0.91181 0.93479 0.94804 0.95460 0.96956 0.97055 0.98322 0.98931 0.99232 0.99330 1.00731 1.01445 1.01649 1.02777 1.03047 1.05950 1.07041 1.07896 1.08377 1.08809 1.08836 1.09024 1.10919 1.11916 1.12242 1.13700 1.14668 1.16567 1.17030 1.17901 1.18630 1.19121 1.19658 1.20136 1.20296 1.24413 1.24466 1.26181 1.27950 1.27956 1.30214 1.37169 1.38366 1.48273 1.48737 1.54851 1.59069 1.64226 22.48325 22.50675 22.54163 22.57440 22.58475 22.59039 22.61253 22.62346 22.63956 22.65729 22.65900 22.67934 22.67945 22.69226 22.69313 22.69574 31.56043 31.56600 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 N N 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 -0.069601 -0.069614 -0.373471 -0.368996 -0.373469 -0.369004 -0.345110 -0.345108 -0.401251 -0.401232 -0.361399 -0.361401 -0.352402 -0.352393 -0.355404 -0.355412 -0.696268 -0.696265 0.182457 0.202089 0.202857 0.180803 0.202088 0.182456 0.180805 0.202849 0.171807 0.202862 0.171812 0.202852 0.209311 0.199483 0.209309 0.199479 0.186631 0.185839 0.185840 0.186633 0.186386 0.189405 0.186385 0.189406 0.194279 0.194900 0.194902 0.194280 0.210145 0.215075 0.209578 0.210145 0.215075 0.209578 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 N N C C C C C C C C C C C C C C C C -0.069601 -0.069614 0.011074 0.014663 0.011075 0.014650 0.029560 0.029556 0.007543 0.007556 0.011071 0.011072 0.023389 0.023398 0.033775 0.033770 -0.061469 -0.061467 0.00000 2.30496640e-05 8.12895708e-03 -5.23541128e-06 2.49416015e+02 1.99604297e-04 1.71640692e+02 -1.64410876e+00 -3.45062260e-04 1.51678486e+02 -6.9889 -0.0012 0.0009 0.0021 4.8993 12.6679 22.3122 32.0511 44.1474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3120 30.9874 44.1473 46.3685 55.4280 55.7937 76.4619 84.4236 111.7304 116.3844 124.4003 131.6509 138.3148 153.5009 167.2212 200.9464 231.8906 232.3788 237.4629 248.7545 249.1489 286.2519 328.9775 336.9863 388.7805 403.4368 433.5478 448.8084 467.2913 499.1226 526.2822 623.9866 726.5672 726.5762 744.9221 745.5730 761.3568 787.0880 795.9279 798.2140 848.2613 882.2657 885.5197 888.4899 890.2892 935.3323 987.4370 987.7691 996.5712 999.9135 1012.5047 1021.1196 1039.0280 1049.1735 1059.2769 1066.9001 1068.2401 1081.7000 1082.0832 1090.8974 1106.7494 1119.6962 1124.4341 1132.8226 1138.8998 1150.7251 1164.6648 1187.2361 1197.1752 1201.8796 1211.9433 1231.2747 1241.0004 1250.7656 1257.9589 1267.2927 1273.3578 1284.9936 1286.6347 1290.4098 1290.7489 1295.3363 1296.4238 1299.6002 1304.2899 1309.6341 1335.3342 1336.4336 1341.5778 1348.7172 1355.8792 1356.1015 1368.9379 1370.9009 1388.6838 1388.7359 1391.0779 1395.9763 1450.9167 1451.6928 1459.4879 1461.6781 1464.2306 1465.0887 1465.2739 1465.3805 1469.8797 1471.2246 1476.7480 1476.8513 1476.8548 1477.6725 1484.8533 1485.3671 1490.1816 1490.3810 2822.7589 2823.0081 2841.7731 2854.2630 2855.7140 2869.1789 2950.5457 2950.5719 2955.4476 2955.4510 2966.8505 2966.8582 2971.4975 2971.5270 2976.9581 2977.0189 2987.3399 2987.3428 2996.2680 2996.5065 3003.9020 3003.9190 3021.6353 3026.1353 3027.4499 3027.6454 3041.4466 3045.2961 3048.7198 3050.7762 3068.3258 3068.3261 3070.0161 3070.0306 3.5667 3.0302 3.5209 2.8973 1.5743 1.7887 3.4380 2.6666 1.7176 1.7729 2.4611 3.3971 2.1991 2.1952 4.0176 2.9332 1.1330 1.1253 2.0637 2.0059 4.0585 2.8506 2.8909 2.2451 2.9334 2.2960 2.8552 2.8899 3.2397 2.9079 4.0785 1.9754 1.0665 1.0661 1.1012 1.1034 4.2866 2.8788 1.1745 1.1996 1.5304 1.2478 1.2494 1.9085 1.8053 2.0837 1.2062 1.2153 2.6744 3.9378 3.1977 2.6140 3.1710 2.4383 1.9215 2.7341 2.4713 2.2012 2.1507 1.9953 1.9782 2.5997 2.0987 2.9312 2.5058 2.9264 1.9714 1.9685 1.1389 1.4889 1.5310 1.2479 1.4096 1.2824 1.3537 1.2802 1.2575 1.0837 1.0647 1.1682 1.1643 1.2947 1.2090 1.1556 1.3401 1.3221 1.3048 1.3466 1.4343 1.4644 1.6413 1.6511 1.3852 1.4718 1.2231 1.2188 1.3926 1.5081 1.0805 1.0795 1.0882 1.0807 1.0777 1.0728 1.0685 1.0758 1.0792 1.0852 1.0752 1.0426 1.0426 1.0808 1.0829 1.0854 1.0948 1.0959 1.0704 1.0702 1.0708 1.0699 1.0703 1.0677 1.0589 1.0589 1.0590 1.0590 1.0590 1.0590 1.0366 1.0366 1.0610 1.0611 1.0972 1.0972 1.0853 1.0850 1.1012 1.1011 1.0909 1.0891 1.1037 1.1016 1.0917 1.0963 1.1018 1.0940 1.1006 1.1006 1.0993 1.0993 0.0010 0.0017 0.0040 0.0037 0.0028 0.0033 0.0118 0.0112 0.0126 0.0141 0.0224 0.0347 0.0248 0.0305 0.0662 0.0698 0.0359 0.0358 0.0686 0.0731 0.1484 0.1376 0.1843 0.1502 0.2612 0.2202 0.3162 0.3430 0.4168 0.4268 0.6656 0.4532 0.3317 0.3316 0.3600 0.3614 1.4640 1.0508 0.4384 0.4503 0.6488 0.5723 0.5772 0.8877 0.8431 1.0741 0.6929 0.6986 1.5649 2.3197 1.9314 1.6059 2.0170 1.5813 1.2703 1.8337 1.6615 1.5175 1.4838 1.3990 1.4277 1.9203 1.5634 2.2163 1.9150 2.2831 1.5755 1.6348 0.9617 1.2672 1.3249 1.1146 1.2790 1.1820 1.2622 1.2114 1.2013 1.0543 1.0385 1.1461 1.1428 1.2800 1.1972 1.1500 1.3432 1.3360 1.3708 1.4170 1.5210 1.5695 1.7777 1.7890 1.5295 1.6297 1.3897 1.3849 1.5877 1.7316 1.3402 1.3404 1.3657 1.3604 1.3613 1.3568 1.3517 1.3611 1.3738 1.3840 1.3815 1.3398 1.3399 1.3904 1.4068 1.4109 1.4323 1.4342 5.0253 5.0249 5.0951 5.1355 5.1424 5.1787 5.4314 5.4315 5.4498 5.4498 5.4920 5.4920 5.3928 5.3930 5.5400 5.5408 5.7689 5.7689 5.7404 5.7400 5.8542 5.8541 5.8683 5.8763 5.9604 5.9498 5.9500 5.9903 6.0336 5.9994 6.1051 6.1051 6.1046 6.1046 0.0026 0.0767 0.0070 0.0782 0.0054 0.0011 0.1462 0.0592 0.5151 0.0156 0.2797 0.0327 0.0408 1.0438 0.0097 1.7518 0.0013 0.0000 0.5962 0.5957 0.2532 0.6231 4.3216 8.3949 0.0657 0.0312 0.5730 0.0006 3.6190 2.4563 0.0427 1.3584 15.1384 7.6173 0.0744 0.1535 0.0058 28.3185 1.8657 0.3551 0.1067 0.0133 3.5119 0.1249 11.2832 1.5376 2.4039 0.4432 37.7996 0.0787 0.7258 0.0180 19.7921 0.0123 0.1830 0.4327 1.2844 0.0962 0.0460 1.4198 43.2780 7.8722 10.9837 18.9123 3.7033 84.2757 5.4641 0.1330 1.1263 0.0177 2.1086 6.3432 5.0703 3.1893 4.3131 9.1988 5.7061 4.0442 4.3100 0.0178 1.5699 2.2962 1.5539 6.5759 12.5669 4.3147 23.6863 6.7381 0.0893 2.0542 0.5010 1.2737 23.1373 0.1169 8.1737 12.4054 4.8849 0.1276 2.6522 0.2038 18.2260 1.3491 2.5587 0.0274 0.0838 0.5475 2.6339 0.1560 4.3930 11.0936 13.3234 0.2083 2.7731 0.0647 26.5472 21.5953 142.7175 0.9900 83.4598 10.2463 9.8962 320.1558 3.9358 1.4292 14.4476 12.1150 60.7258 85.5929 46.8901 23.8881 47.6127 46.3297 0.2928 2.9245 16.3388 47.8289 0.9855 0.1848 32.7356 82.6373 19.6847 0.0429 99.7187 6.0625 79.0825 110.3536 107.2014 88.5942 104.9877 8.0625 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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