Gaussian 09 GINC-KIMIK2159 CBGUSER 000120972 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.30189999999976 0 1 AuxInfo=1/0/N:26,25,24,19,20,15,18,17,22,11,10,6,7,8,9,16,13,12,23,21,14,4,5,3,2,1/E:(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54SOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s1s12;s12;s13;s13;s14;s15;s18s19;s2s16;s17;s3s21s22;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13097.inp" -scrdir="/scratch/" chk=000120972.chk nprocshared=12 mem=21GB #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 000120972 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 24 25 25 25 26 26 26 14 24 21 25 23 26 6 7 10 8 9 12 8 27 28 9 29 30 31 32 33 34 11 35 36 13 37 38 14 15 16 17 18 19 39 21 40 22 41 20 42 20 43 44 23 23 45 46 47 48 49 50 51 52 53 54 1.79 1.8135 1.362 1.4263 1.3622 1.4262 1.4678 1.4683 1.4624 1.4661 1.4683 1.3994 1.5308 1.0926 1.0984 1.5304 1.0984 1.0967 1.0975 1.0971 1.0968 1.0976 1.5292 1.098 1.0986 1.508 1.0945 1.0981 1.4118 1.4102 1.3865 1.3867 1.395 1.395 1.0879 1.3949 1.0869 1.3947 1.0862 1.3948 1.0871 1.3947 1.0861 1.0861 1.395 1.3948 1.0866 1.0934 1.0929 1.0933 1.0933 1.0946 1.0945 1.0947 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 23 6 6 7 8 8 9 4 4 4 8 8 27 4 4 4 9 9 29 5 5 5 6 6 31 5 5 5 7 7 33 4 4 4 11 11 35 10 10 10 13 13 37 5 5 14 11 11 16 1 1 12 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 2 2 16 17 17 23 3 3 21 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 1 2 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 7 10 10 9 12 12 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 14 15 15 16 17 17 12 18 18 19 39 39 21 40 40 22 41 41 20 42 42 20 43 43 19 44 44 16 23 23 23 45 45 21 22 22 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 101.4911 117.0397 117.03 109.887 110.5435 110.5219 115.6377 119.7262 118.0303 111.072 112.4226 110.8301 105.025 109.6221 107.6504 111.0153 110.6865 110.0759 109.5177 108.1212 107.318 110.5467 109.7427 110.177 109.9989 108.6991 107.6219 110.5314 110.782 109.3418 108.668 110.1573 107.3045 110.9866 109.2728 111.0415 108.5576 110.202 106.6485 111.5316 112.8542 110.3621 106.3779 109.5565 105.9208 122.6898 119.5295 117.7807 119.3993 119.4017 121.199 120.8718 118.0467 121.0815 121.1252 120.2299 118.6438 119.4016 120.7881 119.8102 119.4038 121.1333 119.4627 120.0025 121.532 118.4627 120.0033 120.0042 119.9924 120.0067 120.012 119.9811 119.4686 120.5408 119.9906 119.9968 119.6045 120.3987 120.5195 119.4723 120.0081 110.3767 110.9187 109.0534 109.4732 108.5764 108.3847 108.2562 110.496 110.6194 108.6601 108.6531 110.0926 110.5069 110.621 108.2581 110.0908 108.6532 108.647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 14 14 14 25 25 21 21 21 26 26 23 23 23 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 10 10 37 37 38 38 5 5 15 15 5 5 14 14 11 11 17 17 11 11 16 16 1 1 12 12 12 12 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 2 2 16 16 17 17 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 24 24 24 21 21 25 25 25 23 23 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 12 18 46 47 48 16 23 49 50 51 21 22 52 53 54 8 27 28 8 27 28 9 29 30 9 29 30 11 35 36 11 35 36 6 31 32 6 31 32 7 33 34 7 33 34 14 15 14 15 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 13 37 38 13 37 38 13 37 38 16 17 16 17 16 17 1 18 1 18 19 39 19 39 21 40 21 40 22 41 22 41 20 42 20 42 20 43 20 43 2 23 2 23 23 45 23 45 19 44 19 44 18 44 18 44 3 22 3 22 3 21 3 21 119.9843 -59.993 -54.6597 66.853 -173.8567 89.9431 -90.0004 179.6518 -61.4675 60.7074 -90.0015 90.0528 -61.5127 60.6685 179.6074 -60.0196 -177.3765 62.097 177.7262 60.3693 -60.1572 60.0486 -61.797 179.7281 -177.6844 60.4701 -58.0049 -61.9165 178.3983 61.0302 176.2023 56.517 -60.8511 -49.5925 71.9119 -169.7578 159.447 -79.0485 39.2818 49.6451 170.1564 -71.7839 -158.8805 -38.3693 79.6904 -120.0086 60.0032 89.7125 -90.2757 53.7743 -67.5786 174.8213 175.5545 54.2016 -63.3985 -69.0419 169.6052 52.0051 -53.8195 -175.5854 67.1259 68.7057 -53.0602 -170.3489 -174.6592 63.5749 -53.7138 -179.0814 61.2329 -57.0579 -58.9698 -178.6555 63.0537 57.489 -62.1967 179.5125 -89.9927 90.0326 33.4526 -146.5221 147.5203 -32.4544 0.0208 179.9975 -179.9908 -0.0141 179.9938 0.3665 0.005 -179.6223 -179.9757 0.1487 -0.0015 -179.8771 179.9804 -0.1481 0.0062 179.8777 179.9951 -0.6167 0.0178 179.406 0.0003 -179.8837 179.6335 -0.2505 -179.9511 -0.0073 -0.0743 179.8695 -0.0021 179.9165 -179.8758 0.0428 -0.0121 179.8323 -179.4189 0.4255 0.0031 -179.8413 179.8871 0.0427 0.0091 179.9545 -179.9341 0.0113 179.9394 -0.0066 0.0214 -179.9245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 117032 LenC2= 17577 LenP2D= 52772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.54D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00347 0.00464 0.00678 0.00727 0.00909 0.00977 0.01255 0.01345 0.01370 0.01396 0.01450 0.01601 0.01818 0.01901 0.01954 0.02069 0.02117 0.02158 0.02158 0.02159 0.02167 0.02168 0.02179 0.02193 0.02201 0.02214 0.02217 0.02242 0.02291 0.02320 0.02717 0.03027 0.03540 0.04146 0.04266 0.04371 0.04735 0.04885 0.05483 0.05516 0.05598 0.05716 0.06210 0.06234 0.07855 0.08607 0.08931 0.09016 0.09044 0.09102 0.09160 0.09474 0.09639 0.09783 0.10188 0.10194 0.10500 0.10722 0.10797 0.12681 0.12779 0.12964 0.14513 0.14960 0.15689 0.15854 0.15987 0.15995 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16034 0.16041 0.16115 0.16204 0.16260 0.16386 0.17372 0.19850 0.21290 0.21651 0.21956 0.22189 0.22571 0.22777 0.23444 0.24058 0.24408 0.24582 0.24837 0.24967 0.24999 0.25043 0.25444 0.25890 0.28009 0.28474 0.29189 0.29619 0.31450 0.31747 0.32474 0.33444 0.33756 0.33839 0.33861 0.33897 0.33910 0.33946 0.33978 0.34009 0.34047 0.34066 0.34280 0.34287 0.34294 0.34329 0.34416 0.34422 0.34432 0.34441 0.34513 0.34583 0.34807 0.34975 0.35171 0.35189 0.35213 0.35250 0.35269 0.35300 0.35446 0.36285 0.37255 0.38329 0.40788 0.41182 0.41543 0.42569 0.43012 0.44688 0.45728 0.45893 0.46433 0.46641 0.46857 0.47642 0.47890 0.49101 0.49809 0.51571 0.52551 RFO step: Lambda=-2.12028313D-07. 1 2 3 0.00178349 0.00000137 0.00000000 0.00000093 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 3.48212 3.55040 2.67767 2.79978 2.67784 2.80018 2.80583 2.81057 2.80062 2.79270 2.81427 2.69953 2.90960 2.08762 2.11615 2.90180 2.11412 2.09025 2.10991 2.08693 2.08280 2.10673 2.93423 2.09169 2.11841 2.87491 2.09038 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2.66527 2.07126 2.66788 2.07200 2.67370 2.06763 2.66552 2.07041 2.06988 2.69252 2.66612 2.06918 2.08121 2.08128 2.08102 2.08014 2.09140 2.08791 2.09133 2.08821 2.08024 1.77928 1.99886 1.99661 1.92268 1.97747 1.94885 1.93411 2.06394 2.05887 1.93380 1.90665 1.94282 1.89506 1.89649 1.88787 1.93036 1.95000 1.89296 1.89425 1.90724 1.88825 1.91468 1.95199 1.90195 1.89141 1.90965 1.89373 1.91870 1.91293 1.91843 1.91470 1.90493 1.89395 1.97510 1.87730 1.95348 1.88679 1.90324 1.86325 1.94525 1.91638 1.87874 1.91459 1.93327 1.87398 2.09328 2.12622 2.06302 2.10798 2.10965 2.06450 2.04180 2.14507 2.09452 2.11951 2.07768 2.08585 2.11682 2.11089 2.05546 2.10957 2.08633 2.08714 2.10778 2.10162 2.07331 2.09041 2.09180 2.10083 2.08959 2.08803 2.10545 2.06185 2.12921 2.09124 2.10254 2.11959 2.06095 2.13333 2.06854 2.08071 1.93395 1.93965 1.83248 1.93419 1.91069 1.91005 1.84010 1.92027 1.93773 1.91783 1.93069 1.91608 1.92102 1.93734 1.84055 1.91561 1.91792 1.93030 3.10964 0.03258 -1.06323 1.09539 -3.12444 2.06836 -1.11856 3.09591 -1.12025 1.00443 -1.13313 2.04643 -1.11783 1.00651 3.09758 -1.00465 -3.09165 1.10786 3.08131 0.99432 -1.08936 1.00130 -1.11088 3.09257 -3.06857 1.10244 -0.97730 -1.21435 2.98601 0.94467 2.88563 0.80281 -1.23852 -1.01631 1.08289 -3.10667 2.81117 -1.37281 0.72082 1.01736 3.12319 -1.07987 -2.80792 -0.70209 1.37803 -2.67001 0.43143 1.20618 -1.97557 1.01120 -1.12446 3.09684 3.10513 0.96948 -1.09241 -1.12848 3.01905 0.95716 -1.00379 -3.10855 1.10160 1.14115 -0.96362 -3.03665 -3.08646 1.09196 -0.98107 -2.99796 1.16008 -0.87468 -0.92060 -3.04575 1.20268 1.09887 -1.02628 -3.06104 -1.46891 1.62234 0.65728 -2.53465 2.72296 -0.46898 0.08185 -3.12231 -3.02103 0.05800 -3.12996 0.03007 -0.02785 3.13218 3.10058 -0.03460 0.00806 -3.12712 -3.12031 0.04003 -0.02784 3.13250 3.03119 -0.07693 -0.04399 3.13108 -0.01722 -3.14028 3.10585 -0.01722 3.12646 0.02917 -0.02135 -3.11864 0.01017 -3.11580 3.13301 0.00704 -0.00186 -3.12765 3.10679 -0.01900 0.03241 -3.12515 -3.12780 -0.00218 0.03761 3.14099 3.13313 -0.04667 3.13214 0.02734 -0.02456 -3.12936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000020 0.008953 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.958548e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 24 25 25 25 26 26 26 14 24 21 25 23 26 6 7 10 8 9 12 8 27 28 9 29 30 31 32 33 34 11 35 36 13 37 38 14 15 16 17 18 19 39 21 40 22 41 20 42 20 43 44 23 23 45 46 47 48 49 50 51 52 53 54 1.8427 1.8788 1.417 1.4816 1.417 1.4818 1.4848 1.4873 1.482 1.4778 1.4892 1.4285 1.5397 1.1047 1.1198 1.5356 1.1187 1.1061 1.1165 1.1044 1.1022 1.1148 1.5527 1.1069 1.121 1.5213 1.1062 1.1055 1.4343 1.4215 1.4173 1.419 1.4121 1.4119 1.095 1.4104 1.0961 1.4118 1.0965 1.4149 1.0942 1.4105 1.0956 1.0953 1.4248 1.4108 1.095 1.1013 1.1014 1.1012 1.1008 1.1067 1.1049 1.1067 1.105 1.1008 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 21 23 6 6 7 8 8 9 4 4 4 8 8 27 4 4 4 9 9 29 5 5 5 6 6 31 5 5 5 7 7 33 4 4 4 11 11 35 10 10 10 13 13 37 5 5 14 11 11 16 1 1 12 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 2 2 16 17 17 23 3 3 21 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 1 2 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 7 10 10 9 12 12 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 14 15 15 16 17 17 12 18 18 19 39 39 21 40 40 22 41 41 20 42 42 20 43 43 19 44 44 16 23 23 23 45 45 21 22 22 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 101.9145 114.5205 114.3914 110.162 113.3004 111.6502 110.8278 118.2572 117.9437 110.7869 109.2407 111.3169 108.5831 108.6616 108.1743 110.6012 111.7242 108.4537 108.528 109.2834 108.1948 109.7025 111.8465 108.9747 108.3548 109.4224 108.5045 109.9283 109.6008 109.9276 109.7016 109.144 108.5157 113.1675 107.5586 111.9262 108.1003 109.0495 106.7592 111.4447 109.8052 107.639 109.7001 110.7744 107.3731 119.9266 121.8297 118.2056 120.7746 120.8783 118.2857 116.988 122.8959 120.0122 121.4353 119.0424 119.5141 121.286 120.945 117.7679 120.8687 119.5352 119.5874 120.7606 120.4148 118.7975 119.7718 119.8552 120.3647 119.7278 119.6342 120.6318 118.1286 122.0014 119.8195 120.4678 121.4442 118.0821 122.2371 118.5124 119.2156 110.8024 111.1269 104.9914 110.8247 109.4816 109.4403 105.432 110.0218 111.0268 109.8812 110.6212 109.7811 110.0647 111.0044 105.4577 109.7551 109.8872 110.5978 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 14 14 14 25 25 21 21 21 26 26 23 23 23 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 10 10 37 37 38 38 5 5 15 15 5 5 14 14 11 11 17 17 11 11 16 16 1 1 12 12 12 12 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 2 2 16 16 17 17 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 24 24 24 21 21 25 25 25 23 23 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 12 18 46 47 48 16 23 49 50 51 21 22 52 53 54 8 27 28 8 27 28 9 29 30 9 29 30 11 35 36 11 35 36 6 31 32 6 31 32 7 33 34 7 33 34 14 15 14 15 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 13 37 38 13 37 38 13 37 38 16 17 16 17 16 17 1 18 1 18 19 39 19 39 21 40 21 40 22 41 22 41 20 42 20 42 20 43 20 43 2 23 2 23 23 45 23 45 19 44 19 44 18 44 18 44 3 22 3 22 3 21 3 178.0782 1.7909 -60.8963 62.7803 -178.9999 118.4965 -64.0953 177.3632 -64.2074 57.5261 -64.9314 117.2365 -64.0651 57.6497 177.4621 -57.575 -177.1478 63.4573 176.5474 56.9746 -62.4203 57.3805 -63.6306 177.2062 -175.8139 63.175 -55.9882 -69.5246 171.1444 54.1827 165.3955 46.0645 -70.8972 -58.2342 62.0262 -178.0115 161.0816 -78.658 41.3043 58.2828 178.9304 -61.8821 -160.8963 -40.2486 78.9389 -152.9196 24.7951 69.1743 -113.111 57.9417 -64.4198 177.4451 177.9084 55.5469 -62.5882 -64.648 172.9905 54.8554 -57.5055 -178.0924 63.1332 65.384 -55.2029 -173.9773 -176.8316 62.5816 -56.1929 -171.7613 66.4766 -50.1087 -52.7423 -174.5045 68.9102 62.9666 -58.7955 -175.3808 -84.2027 92.9014 37.6203 -145.2756 155.9821 -26.9137 4.6802 -178.9197 -173.1166 3.2835 -179.3297 1.7227 -1.5772 179.4752 177.6361 -1.995 0.4584 -179.1727 -178.7666 2.313 -1.592 179.4876 173.6887 -4.3961 -2.4905 179.4247 -0.974 -179.9294 177.9688 -0.9867 179.1383 1.6716 -1.2193 -178.6859 0.5833 -178.5195 179.5032 0.4003 -0.1051 -179.203 178.0102 -1.0877 1.8341 -179.0772 -179.2158 -0.1271 2.146 179.9634 179.5115 -2.6711 179.4621 1.5631 -1.4054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.30189999999976 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-0.03260 0.00090 0.00500 0.20745 -0.04083 0.02193 -0.16338 -0.07243 -0.00656 -0.04498 -0.15184 -0.07001 0.16352 -0.42193 -0.21354 0.31291 -0.33730 0.11575 0.16941 0.00160 0.08624 -0.14079 0.17530 0.01873 -0.90669 0.25768 -0.09448 -0.51154 0.90019 -0.23834 1.21638 -0.09413 -0.11471 0.08005 0.87773 0.38239 -0.17310 0.48609 -0.14093 -0.09780 -0.05032 0.26292 -0.36959 -0.20140 -0.10434 0.09353 0.04069 0.17865 -0.10257 0.08971 -0.10811 0.02704 0.14425 0.09580 0.02772 -0.05904 -0.16111 0.05909 -0.05539 0.05169 -0.12890 -0.13013 0.03345 -0.32701 0.15832 -0.09173 0.08113 -0.23623 -0.05444 -0.25862 -0.30931 -0.28694 0.08134 0.49610 0.07981 0.19610 0.16545 0.26868 0.02586 0.14662 -0.06460 -0.34188 0.19715 0.15894 0.02456 0.11131 -0.18067 0.34062 -0.02993 -0.07802 0.05405 0.06118 -0.18639 -0.05005 0.11455 0.61815 0.14001 -0.38113 0.54405 -0.15816 0.32821 0.30936 0.05151 -0.12115 0.32514 0.34450 0.18329 -0.02044 -0.48922 -0.12577 0.02866 0.03096 -0.27982 0.03751 0.06927 0.04607 -0.00765 -0.11856 0.01892 -0.01030 0.03732 0.05201 -0.05207 0.04303 -0.17940 -0.02907 -0.06011 -0.14718 -0.23567 0.06115 0.19084 -0.18269 0.59683 -0.64432 0.00402 0.58819 -1.02089 0.07336 -0.29710 -0.78318 -0.18957 0.12616 0.07882 0.04372 -0.16688 -0.10683 0.26468 0.03609 0.08357 -0.16379 -0.45820 0.02582 0.33378 0.21196 0.02886 -0.98571 0.32008 0.29388 0.33420 0.97415 -0.56149 -0.55969 -0.00283 0.91229 -0.79743 -0.11725 0.21235 0.01605 0.05035 0.03830 -0.01007 0.10644 -0.23122 0.51830 0.11196 -0.61338 -0.07490 0.04445 0.06466 -0.06541 -0.01002 0.00843 -0.02482 -0.00131 0.09377 -0.01122 0.03861 0.06533 -0.01380 -0.21038 0.30074 -0.00049 0.00094 -0.00250 -0.00220 -0.01859 -0.04220 0.02748 0.09737 -0.08173 0.04714 -0.01110 0.00263 0.00051 -0.00026 0.00596 0.00043 -0.00210 -0.00162 -0.00179 0.00791 -0.00677 0.00847 -0.00719 0.00010 0.01030 0.00060 -0.00015 -0.02475 0.03585 -0.00045 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.8559 -0.2779 -1.3083 1.5879 -150.6636 -149.5076 -165.6016 -4.1357 -6.1690 0.7204 4.5940 5.7500 -10.3440 -4.1357 -6.1690 0.7204 -54.4196 19.5838 -18.7626 -33.4740 34.4177 -77.2099 -30.3946 34.0509 -5.9702 8.8161 -20755.1388 -2107.9396 -778.9785 -114.0201 -48.9937 233.1657 43.5155 -95.3520 66.8271 -3819.0140 -4223.0782 -534.6788 -65.3264 -142.9875 108.0991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.30189999999976 AuxInfo=1/0/N:26,25,24,19,20,15,18,17,22,11,10,6,7,8,9,16,13,12,23,21,14,4,5,3,2,1/E:(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54SOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s1s12;s12;s13;s13;s14;s15;s18s19;s2s16;s17;s3s21s22;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5231014 0.0512168 0.0491081 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 298 298 298 298 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 23436 NPrTT= 117032 LenC2= 17120 LenP2D= 51371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.27D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 295 296 296 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1473.00858558804 -1473.14277338512 -0.134187797080 -1473.39694976766 -0.254176382544 -1473.40634388411 -0.009394116449 -1473.42771902117 -0.021375137066 -1473.42892760443 -0.001208583252 -1473.42896498421 -0.000037379783 -1473.42897483469 -0.000009850484 -1473.42930624559 -0.000331410900 -1473.42930636511 -0.000000119513 -1473.42930700860 -0.000000643498 -1473.42930740161 -0.000000393009 -1473.42930741414 -0.000000012526 -1473.42930741575 -0.000000001608 -1473.42930741590 -0.000000000155 -1473.42930741599 -0.000000000084 -1473.42930741596 0.000000000024 -1473.42930742 17 1.468726330465e+03 -8.166810653604e+03 2.866769315348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403540893. IVT= 339418 IEndB= 339418 NGot= 2818572288 MDV= 1432195296 LenX= 1432195296 LenY= 1432089879 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36754503e-01 -1.09339708e-01 -5.14715541e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024751546 0.001508956 0.030850116 -0.019467136 -0.015761395 -0.032592149 -0.022764383 -0.018272712 0.029580135 -0.000481538 0.007057232 -0.001969013 -0.016475136 -0.017426741 0.008022442 0.013687554 0.007571322 -0.007551444 0.007501271 0.007896273 0.002348414 0.005476602 0.000210402 0.008416591 -0.002669915 -0.006211266 -0.004305649 -0.001993465 0.010935952 -0.004870354 -0.011075979 0.001087737 -0.004428851 0.007753066 0.007151238 -0.005241429 0.028411764 0.008676968 -0.006845393 -0.000446755 -0.003560445 -0.000196912 0.001188939 0.005369648 -0.003446068 -0.001979067 -0.007376641 -0.000365217 -0.010037103 0.009178620 0.008942817 0.011004012 0.000267504 -0.000625479 0.003126750 0.008848917 -0.005915452 0.012337227 -0.001917867 -0.002122410 0.015436645 0.003436834 0.003300977 -0.000241110 0.011475101 0.004060036 0.006553725 0.014478557 -0.000896700 0.008164683 -0.012704986 -0.015413924 -0.001707284 -0.011322029 0.010295300 -0.010515892 0.001500290 -0.011204574 -0.007847251 0.003313079 -0.002155594 0.000880209 -0.013807330 0.001814371 0.002172805 -0.013179904 0.002307349 -0.004795582 0.004389469 0.003614352 -0.005235290 0.011756030 -0.006478198 0.003953090 -0.003684949 -0.002303973 0.005027107 -0.003568602 0.001867643 -0.002364580 0.013054345 0.002309140 -0.000892886 0.003303099 0.004838685 -0.003597674 -0.014255949 0.001131712 0.006561450 -0.004371530 -0.003165148 0.004167470 0.005000181 0.002424631 -0.005594481 0.003561805 -0.000675116 0.002256203 -0.004483609 -0.003308581 0.004211323 0.005269326 0.000836791 0.000022455 -0.005731912 0.003197972 0.003513123 0.005367345 -0.002611464 0.006636470 -0.000730916 -0.000533478 -0.006582080 0.001627397 0.002566993 -0.001087316 0.000539815 -0.005619130 0.005969076 -0.002791758 -0.001783298 -0.003766056 -0.002991179 0.004036637 -0.002512632 -0.002981821 -0.004477643 0.008850357 -0.002475508 0.004577852 -0.003188586 0.001152522 0.008491645 -0.000310102 0.009448151 -0.003933771 0.001278594 -0.002630272 -0.008757517 -0.003761143 -0.002194792 0.003961327 0.032592149 0.008694433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.46830059494 -1473.46832545286 -0.000024857915 -1473.46832512781 0.000000325052 -1473.46832571072 -0.000000582908 -1473.46832574290 -0.000000032189 -1473.46832575324 -0.000000010335 -1473.46832575351 -0.000000000275 -1473.46832575351 0.000000000004 -1473.46832575360 -0.000000000089 -1473.46832575 9 1.466929194764e+03 -8.079510548779e+03 2.824133432441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403540893. IVT= 339418 IEndB= 339418 NGot= 2818572288 MDV= 1432195296 LenX= 1432195296 LenY= 1432089879 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= 52650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.086070 -18.777833 -18.777387 -14.001381 -13.986363 -9.956542 -9.955123 -9.937991 -9.937486 -9.937292 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2017-08-28T06:17:09.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74100 1.22742 0.97688 1.00851 1.07133 0.84219 1.80813 1.78930 1.80000 0.20947 0.21207 0.21098 0.82371 0.58788 0.71690 0.82536 0.26556 0.64447 1.13214 0.85962 0.92869 0.88666 1.33621 0.98856 1.16881 0.45380 0.14290 0.38058 1.13214 0.85962 0.92885 0.88695 0.98258 1.34017 1.17020 0.14263 0.46002 0.36915 1.15938 0.83083 0.83338 0.75264 0.90822 1.20394 0.91258 0.05665 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5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74106 1.22732 0.97827 1.00731 1.08055 0.86095 1.79526 1.79275 1.80667 0.21148 0.21182 0.20989 0.65804 0.62607 0.80141 0.53674 0.43402 0.82246 1.13234 0.85941 0.94064 0.91701 1.28020 1.00940 1.13475 0.42372 0.21709 0.39259 1.13234 0.85941 0.94072 0.91661 0.95808 1.32673 1.13932 0.17931 0.47843 0.37068 1.15942 0.83085 0.83200 0.75760 0.89647 1.20255 0.90637 0.06482 0.38931 0.03464 1.15922 0.83099 0.81316 0.77550 0.93058 1.20477 0.92258 0.09255 0.39775 0.06658 1.17432 0.81412 0.72944 0.64655 0.88244 0.93060 0.82306 0.06034 0.19254 0.09844 1.17433 0.81415 0.73257 0.62224 0.85824 0.90379 0.87046 0.06237 0.18688 0.14383 1.17431 0.81416 0.73088 0.65188 0.85990 0.90435 0.87392 0.07981 0.18780 0.14229 1.17432 0.81411 0.73064 0.65328 0.89054 0.93961 0.80406 0.10058 0.20025 0.10169 1.17437 0.81415 0.73459 0.62295 0.79018 0.89875 0.92919 0.02165 0.17784 0.18241 1.17425 0.81413 0.72097 0.70020 0.85857 0.90805 0.91369 0.08604 0.20416 0.20817 1.17438 0.81400 0.76175 0.32752 0.83009 0.88830 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1.17438 0.81431 0.74648 0.69598 0.94721 0.77796 0.90080 0.19806 0.10599 0.16947 1.17438 0.81432 0.74651 0.69563 0.83026 0.96138 0.83407 0.13668 0.20302 0.13409 0.51728 0.27901 0.50905 0.30012 0.50898 0.29208 0.51538 0.27750 0.51097 0.29553 0.51409 0.25995 0.51229 0.25231 0.51146 0.27511 0.51598 0.25994 0.51154 0.29720 0.51506 0.26864 0.51090 0.26763 0.51755 0.24071 0.51173 0.23109 0.51575 0.24664 0.51791 0.24615 0.51620 0.26045 0.51626 0.25875 0.51161 0.24167 0.50708 0.22883 0.50725 0.23115 0.50592 0.23638 0.51422 0.25749 0.51278 0.26586 0.50948 0.23635 0.51278 0.26509 0.50971 0.23739 0.51425 0.25766 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 S O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.197909 -0.307162 -0.301638 -0.074029 -0.193675 -0.351856 -0.368859 -0.419287 -0.409070 -0.346086 -0.588210 0.495225 0.550263 -0.382085 -0.336736 -0.547825 -0.423638 -0.169452 -0.247670 -0.280857 0.219636 -0.339904 0.173403 -0.867275 -0.530644 -0.530339 0.203712 0.190828 0.198941 0.207112 0.193502 0.225966 0.235400 0.213427 0.224083 0.191260 0.216304 0.221466 0.241741 0.257178 0.237607 0.235934 0.223354 0.224993 0.246717 0.264092 0.261600 0.257698 0.228291 0.221358 0.254166 0.222137 0.252899 0.228092 0.00000 1.45019884e-01 -3.20250136e-01 8.86021908e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3686 -0.8140 0.2252 0.9215 -141.8889 -152.4169 -163.9950 -2.8986 4.8447 -5.3749 10.8780 0.3500 -11.2281 -2.8986 4.8447 -5.3749 -109.6820 19.8041 10.6277 -27.5332 -59.6359 -11.5556 -3.3340 29.1780 13.0900 -44.4453 -21984.7828 -1856.9304 -1041.4665 102.2497 450.4678 367.9210 128.8156 56.5823 162.8641 -4028.3048 -4583.2106 -471.4041 -158.0805 34.4860 97.7006 0 -1473.4683258 3.368E-9 2.864E-5 8.0875438,0.2602496,-8.3477934,-2.1550716,3.6019093,-3.9960856 C01 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0.000001466 0.000036038 -0.000004455 0.000003372 -0.000009609 -0.000007883 -0.000034161 -0.000015695 -0.000008441 -0.000034770 0.000002448 0.000003146 -0.000007053 0.000011373 0.000017725 0.000009945 0.000006329 0.000005396 0.000000400 -0.000007713 -0.000001654 -0.000000923 0.000003136 0.000001517 0.000007285 0.000000912 0.000002628 -0.000017165 0.000002628 -0.000006170 -0.000018761 -0.000009833 0.000004044 0.000003104 -0.000008201 -0.000008417 -0.000002483 0.000008792 -0.000005925 0.000004800 0.000005148 0.000003059 -0.000003263 -0.000004875 0.000002132 -0.000005669 0.000011487 -0.000009065 0.000023184 -0.000012138 -0.000004265 0.000005974 0.000010344 0.000005889 0.000001397 0.000005913 -0.000004691 -0.000003371 0.000004971 0.000011667 -0.000015574 -0.000005557 0.000010557 -0.000019349 0.000004646 0.000011910 -0.000012124 -0.000003568 -0.000002523 0.000004744 -0.000009367 0.000005260 -0.000003983 0.000001220 -0.000015115 0.000011228 -0.000001264 -0.000000567 0.000010570 -0.000009978 0.000007924 -0.000011696 -0.000011035 0.000001043 -0.000002355 -0.000001995 344.30189999999976 AuxInfo=1/0/N:26,25,24,19,20,15,18,17,22,11,10,6,7,8,9,16,13,12,23,21,14,4,5,3,2,1/E:(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54SOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s1s12;s12;s13;s13;s14;s15;s18s19;s2s16;s17;s3s21s22;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000120972 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.30189999999976 0 1 AuxInfo=1/0/N:26,25,24,19,20,15,18,17,22,11,10,6,7,8,9,16,13,12,23,21,14,4,5,3,2,1/E:(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54SOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s1s12;s12;s13;s13;s14;s15;s18s19;s2s16;s17;s3s21s22;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15458.inp" -scrdir="/scratch/" chk=000120972-Freq.chk nprocshared=12 mem=21GB #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 000120972 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000059 0.080338 0.023581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.027565e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2314.9795968206 324 748 324 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H28N2O2S 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 0 344.30189999999976 AuxInfo=1/0/N:26,25,24,19,20,15,18,17,22,11,10,6,7,8,9,16,13,12,23,21,14,4,5,3,2,1/E:(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:54SOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s11;s1s12;s12;s13;s13;s14;s15;s18s19;s2s16;s17;s3s21s22;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5231014 0.0512168 0.0491081 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= 23436 NPrTT= 117032 LenC2= 17120 LenP2D= 51371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.27D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 293 293 294 294 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1473.06143131619 -1473.16644206027 -0.105010744077 -1473.41002605471 -0.243583994441 -1473.43394136618 -0.023915311468 -1473.46608570726 -0.032144341083 -1473.46792668270 -0.001840975437 -1473.46799603803 -0.000069355333 -1473.46802926576 -0.000033227734 -1473.46823275626 -0.000203490493 -1473.46823221509 0.000000541168 -1473.46823335385 -0.000001138760 -1473.46823349932 -0.000000145470 -1473.46823352687 -0.000000027548 -1473.46823352852 -0.000000001657 -1473.46823352876 -0.000000000237 -1473.46823352870 0.000000000055 -1473.46823353 16 1.466929771311e+03 -8.079511539740e+03 2.824133938080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1403541433. IVT= 339958 IEndB= 339958 NGot= 2818572288 MDV= 1432194756 LenX= 1432194756 LenY= 1432089339 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= 52650 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1403217454. 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 5.83D+02 8.22D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.92D+02 2.25D+00. 162 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 7.41D-01 6.98D-02. 162 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.32D-04 1.49D-03. 92 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 4.03D-08 1.22D-05. 6 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.93D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.28D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 748 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.830 16.667 252.123 11.204 1.281 190.073 582.634 47.976 466.754 30.269 -0.059 358.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5733.800S 2017-08-28T06:25:17.000+02:00 -88.08605 -18.77784 -18.77738 -14.00136 -13.98635 -9.95654 -9.95511 -9.93799 -9.93749 -9.93729 -9.93100 -9.92162 -9.92122 -9.91737 -9.91706 -9.91585 -9.91338 -9.91266 -9.90388 -9.90299 -9.90168 -9.90124 -9.89866 -9.89837 -9.89819 -9.89567 -7.68677 -5.71020 -5.70490 -5.69594 -0.95941 -0.93955 -0.86467 -0.82829 -0.77554 -0.76933 -0.72179 -0.70991 -0.69025 -0.68030 -0.67888 -0.66246 -0.65405 -0.62852 -0.61702 -0.60004 -0.58916 -0.57910 -0.55469 -0.54649 -0.53438 -0.51885 -0.51123 -0.49194 -0.46931 -0.46514 -0.44256 -0.44010 -0.43262 -0.42100 -0.41764 -0.40907 -0.40669 -0.40446 -0.39781 -0.39724 -0.39338 -0.38912 -0.38622 -0.38452 -0.38088 -0.37974 -0.37428 -0.37275 -0.35373 -0.34856 -0.34213 -0.33914 -0.33185 -0.32621 -0.32281 -0.31772 -0.31134 -0.30827 -0.30378 -0.29975 -0.29587 -0.29281 -0.28671 -0.27778 -0.27460 -0.24709 -0.24521 -0.22969 -0.22428 -0.20517 -0.19484 -0.18527 -0.16442 -0.16041 -0.03450 -0.03128 -0.03005 -0.02746 0.00998 0.03017 0.03473 0.05893 0.07898 0.08242 0.08878 0.09207 0.09682 0.09981 0.10129 0.11112 0.11489 0.11704 0.12136 0.12906 0.13152 0.13472 0.13671 0.13938 0.14587 0.14731 0.15033 0.15048 0.15789 0.16060 0.16169 0.16267 0.16641 0.17022 0.17176 0.17493 0.18065 0.18210 0.18304 0.18590 0.18974 0.19304 0.19868 0.20043 0.20855 0.21302 0.21809 0.22211 0.22709 0.22884 0.23630 0.23993 0.24267 0.24504 0.25255 0.25429 0.25563 0.25835 0.26382 0.27507 0.28224 0.28804 0.29135 0.29239 0.30481 0.30716 0.31382 0.31927 0.32125 0.32779 0.33667 0.33771 0.33854 0.35015 0.35426 0.35781 0.35968 0.36354 0.36663 0.36913 0.37709 0.37971 0.38513 0.39073 0.39636 0.39760 0.39979 0.40622 0.41074 0.41403 0.41635 0.42834 0.43309 0.43872 0.44262 0.44294 0.44936 0.45372 0.45506 0.46707 0.47298 0.48029 0.49216 0.49553 0.50029 0.50812 0.51784 0.52717 0.53286 0.53677 0.55502 0.56503 0.57193 0.59408 0.60076 0.60428 0.61654 0.62488 0.63960 0.64427 0.65167 0.65635 0.66505 0.69567 0.70146 0.71516 0.72326 0.74656 0.75461 0.76862 0.77337 0.78874 0.82395 0.83303 0.83592 0.84753 0.85422 0.86665 0.86921 0.87901 0.89359 0.89729 0.91568 0.92012 0.92583 0.93762 0.94479 0.95999 0.96733 0.97013 0.97619 0.98279 0.99073 1.00878 1.02115 1.02471 1.02917 1.03478 1.06169 1.06251 1.07253 1.07409 1.07923 1.08198 1.09415 1.10649 1.12079 1.12773 1.13199 1.13666 1.14202 1.15730 1.16576 1.17292 1.17479 1.18132 1.18834 1.19879 1.20140 1.23751 1.24425 1.28135 1.31525 1.32161 1.33967 1.35282 1.39780 1.46166 1.47096 1.54040 1.58086 1.61346 1.72553 1.75697 5.15078 5.17300 5.29131 7.47631 22.30859 22.32464 22.51279 22.51665 22.53521 22.54438 22.54843 22.56566 22.57792 22.58654 22.59022 22.60949 22.64033 22.65656 22.67272 22.68183 22.68972 22.69885 22.71059 22.78932 22.78995 31.55315 31.59418 41.55355 41.56802 191.73341 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 S O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.198106 -0.307167 -0.301634 -0.073946 -0.193649 -0.351884 -0.368795 -0.419224 -0.409344 -0.346191 -0.588061 0.495359 0.550295 -0.382222 -0.336716 -0.547773 -0.423597 -0.169462 -0.247670 -0.280873 0.219608 -0.339931 0.173375 -0.867343 -0.530624 -0.530365 0.203691 0.190812 0.198914 0.207106 0.193489 0.225965 0.235406 0.213502 0.224085 0.191279 0.216265 0.221455 0.241746 0.257124 0.237586 0.235925 0.223342 0.224992 0.246730 0.264102 0.261594 0.257701 0.228284 0.221348 0.254147 0.222134 0.252914 0.228087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N C C C C C C C C C C C C C C C C C C C C C 0.198106 -0.307167 -0.301634 -0.073946 -0.193649 0.042619 0.037225 0.000230 0.039563 0.069173 -0.150341 0.495359 0.550295 -0.382222 -0.094970 -0.290649 -0.186011 0.066464 -0.024327 -0.055881 0.219608 -0.093201 0.173375 -0.083945 0.173156 0.172770 0.00000 -1.53844968e-01 3.28311240e-01 -1.03481969e-02 3.86830055e+02 1.66673834e+01 2.52122923e+02 1.12042146e+01 1.28131947e+00 1.90072967e+02 -12.5502 -0.0015 -0.0014 -0.0011 0.7041 1.4332 12.2937 13.6361 22.3064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0092 13.0545 22.2509 35.4998 48.6598 54.0369 61.4500 78.1862 89.5548 101.9569 110.5698 114.5707 148.2219 156.4845 157.9964 171.4417 181.3384 202.1847 226.1495 241.2234 248.2303 259.7120 266.3351 279.5920 296.7402 311.4250 324.7423 344.5910 354.7411 390.9023 409.2905 420.0189 435.7221 451.4973 471.6220 488.2850 490.3547 511.2810 553.5395 560.6290 574.2709 622.2390 649.3652 656.3922 672.7560 708.4667 722.6846 726.6056 732.3001 746.2801 751.1174 781.3787 793.9102 838.2620 844.7009 851.0122 886.8635 897.4354 919.1836 920.8398 944.5796 947.5057 955.4905 960.2407 966.7890 978.9398 984.3278 1002.4271 1025.6411 1028.2054 1039.0416 1047.0459 1059.3240 1067.3884 1089.8035 1097.6083 1112.7674 1114.8198 1123.6894 1127.0251 1139.1358 1145.5207 1153.1314 1156.1950 1162.2514 1173.6973 1193.5489 1195.6026 1209.8157 1227.8327 1244.4742 1252.2680 1265.8695 1272.5826 1282.0047 1289.0083 1305.3841 1334.8701 1341.6398 1343.9105 1348.8824 1360.2237 1365.6537 1368.4717 1378.6815 1391.5181 1399.7542 1423.4859 1426.1490 1442.0453 1451.9567 1453.7776 1455.5162 1456.3157 1458.1632 1458.3941 1461.6095 1464.5938 1470.7244 1476.4548 1477.7828 1483.7085 1485.2618 1487.7566 1570.8292 1573.9763 1592.2372 1613.5857 2844.5918 2859.4275 2876.7813 2894.3732 2913.0826 2969.9926 2972.0167 2995.4065 3004.6664 3017.4452 3030.4931 3041.4049 3053.6195 3060.6318 3066.1913 3068.1578 3071.0930 3118.6296 3119.6321 3121.8275 3126.4456 3127.2962 3130.6215 3140.5982 3140.9834 3153.1171 3160.4191 3166.5647 4.3685 4.9689 4.8643 4.2696 3.5406 3.4241 3.6822 3.8513 4.0599 3.1871 3.6949 3.0412 1.3147 1.1882 2.3992 2.8579 2.9942 3.2900 3.5652 1.3782 3.1842 3.0181 2.4797 2.9385 4.2116 3.3547 2.5482 4.4216 4.2258 2.1806 5.5234 4.1695 4.1450 3.2491 3.2833 3.5988 3.6556 4.8220 3.8703 4.2878 4.7237 3.3847 4.6401 3.8266 6.0200 6.0583 4.0159 3.2746 3.6238 3.4377 1.4791 3.1104 1.2301 1.5320 1.4270 1.5174 4.0751 1.6856 2.9643 1.5490 3.0503 3.3967 1.4748 1.1861 1.3114 3.6667 1.2956 2.6973 5.4015 2.0102 2.4686 2.2445 1.9891 1.9447 2.5550 2.2941 1.2458 1.2403 1.9530 2.5282 1.7497 2.4816 1.3572 1.4958 1.8905 1.0591 1.4012 1.3768 1.6491 1.5682 2.1161 1.3189 1.8660 1.4747 1.2509 1.5853 1.4290 1.3069 1.2222 1.4063 1.5056 1.7974 4.1955 2.5102 1.9474 1.4207 2.3049 1.1790 2.1852 1.3652 1.0818 1.0544 1.1133 1.0548 1.1054 1.1479 1.1258 1.0879 1.1097 1.9126 1.0761 1.1766 2.2676 1.0693 6.2002 7.2768 6.1351 6.7805 1.0708 1.0703 1.0694 1.0688 1.0698 1.0308 1.0311 1.0606 1.0290 1.0867 1.0898 1.0896 1.0904 1.1025 1.1037 1.1036 1.0913 1.1027 1.1028 1.1061 1.0847 1.0889 1.1016 1.0891 1.0916 1.0937 1.0957 1.0996 0.0003 0.0005 0.0014 0.0032 0.0049 0.0059 0.0082 0.0139 0.0192 0.0195 0.0266 0.0235 0.0170 0.0171 0.0353 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