Gaussian 09 GINC-KIMIK2077 CBGUSER 000254461 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,17,21,22,9,10,18,19,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(21,22)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s16;s14;s15;s16;s18;s19s21;s17;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s17;s17;s20;s20;s20;s18;s19;s23;s23;s23;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5057.inp" -scrdir="/scratch/" chk=000254461.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000254461 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 23 11 12 13 6 12 13 11 16 32 7 8 11 9 24 25 10 26 27 10 28 29 30 31 14 15 15 18 19 17 20 33 23 34 35 21 39 22 40 36 37 38 22 44 45 41 42 43 1.2217 1.2025 1.2028 1.4875 1.4508 1.4505 1.3861 1.4913 1.0137 1.5481 1.5475 1.5665 1.5363 1.1086 1.1043 1.5358 1.1045 1.1087 1.5408 1.1045 1.1033 1.1035 1.1043 1.5015 1.5011 1.4204 1.3787 1.3787 1.5446 1.5331 1.1274 1.5247 1.1083 1.1063 1.4148 1.0905 1.4148 1.0905 1.096 1.0944 1.098 1.3907 1.091 1.091 1.0974 1.0951 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 11 11 16 4 4 4 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 5 2 2 4 3 3 4 12 12 15 13 13 14 5 5 5 17 17 20 16 16 16 23 23 34 14 14 21 15 15 22 16 16 16 36 36 37 18 18 22 19 19 21 17 17 17 41 41 42 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 13 13 16 32 32 7 8 11 8 11 11 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 5 6 6 4 14 14 4 15 15 15 18 18 14 19 19 17 20 33 20 33 33 23 34 35 34 35 35 21 39 39 22 40 40 36 37 38 37 38 38 22 44 44 21 45 45 41 42 43 42 43 43 123.283 122.9416 111.3708 121.3379 121.5385 117.0476 111.3685 111.6707 106.1285 105.6863 111.222 110.864 106.9389 110.4332 111.8582 110.2483 112.7805 104.6277 106.7698 111.8853 110.4674 112.7766 110.2948 104.7023 107.5958 110.4051 111.1623 110.8488 111.1817 105.6863 107.4881 111.0593 110.5101 111.1481 110.9662 105.7142 121.4703 122.0611 116.4665 124.8697 129.8451 105.2299 124.7735 129.902 105.2759 108.9837 129.7415 121.2734 108.9488 129.7731 121.2764 110.0946 109.0076 107.7543 111.0195 109.4661 109.434 112.0091 108.8435 110.5431 109.616 110.0649 105.5503 117.6338 121.4117 120.9539 117.6328 121.4146 120.952 110.9366 112.6468 111.0458 107.5055 107.0082 107.4391 121.0926 118.9133 119.9938 121.091 118.9155 119.9932 111.7369 111.4048 111.6694 107.6114 106.5936 107.5663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 6 6 13 13 6 6 12 12 16 16 32 32 11 11 11 32 32 32 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 4 4 3 3 4 4 12 12 18 18 12 12 15 15 13 13 14 14 5 5 5 20 20 20 33 33 33 5 5 5 17 17 17 33 33 33 16 16 16 34 34 34 35 35 35 14 14 39 39 15 15 40 40 18 18 44 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 7 8 11 7 8 11 2 14 2 14 3 15 3 15 1 6 1 6 17 20 33 17 20 33 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 5 1 5 1 5 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 18 15 18 14 19 14 19 13 19 13 19 21 39 21 39 22 40 22 40 23 34 35 23 34 35 23 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 43 22 44 22 44 21 45 21 45 19 45 19 45 -157.3325 -39.4357 81.4846 41.7992 159.6961 -79.3836 15.3142 -167.1645 178.1352 -4.3435 -15.0544 167.2682 -177.9441 4.3785 2.1737 -178.343 178.9081 -1.6086 115.2561 -122.7395 -4.0669 -61.619 60.3854 179.0579 143.7124 23.7425 -92.3499 22.2627 -97.7072 146.2004 -98.1278 141.9023 25.8099 -144.6608 91.5053 -24.7177 -23.4067 -147.2406 96.5364 97.2175 -26.6164 -142.8394 -2.3197 178.2003 -123.5968 56.9232 119.1195 -60.3605 -12.7318 -133.8191 109.2227 107.3567 -13.7307 -130.6889 -136.1007 102.8119 -14.1463 15.7303 -106.0494 136.9559 139.0123 17.2326 -99.7621 -104.3239 133.8964 16.9018 -1.8556 119.8687 -122.7949 118.9532 -119.3225 -1.986 -123.798 -2.0737 115.2627 179.9031 -0.5299 2.552 -177.881 179.843 0.3265 -2.6439 177.8395 0.0568 179.6221 -179.5536 0.0117 -179.5312 0.2001 -0.0102 179.7211 179.4623 -0.273 -0.0027 -179.738 -69.7135 168.917 53.4245 169.4825 48.113 -67.3795 48.5609 -72.8086 171.6989 174.8091 -64.6207 55.9417 -63.7475 56.8226 177.385 57.193 177.7631 -61.6744 60.6378 -178.9554 -58.6525 -178.4385 -58.0317 62.2712 -62.7698 57.637 177.9399 0.0005 179.7946 -179.7321 0.0621 -0.007 -179.7987 179.7295 -0.0622 0.0083 179.7978 -179.7837 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14629 LenP2D= 45966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00196 0.00284 0.00325 0.00415 0.00510 0.00643 0.00744 0.00927 0.01035 0.01157 0.01265 0.01624 0.01724 0.01946 0.01992 0.02046 0.02049 0.02064 0.02126 0.02193 0.02216 0.02322 0.03455 0.03602 0.03706 0.03818 0.03928 0.03961 0.04415 0.04689 0.04813 0.04827 0.05044 0.05248 0.05400 0.05481 0.05521 0.05565 0.05578 0.05610 0.05863 0.06044 0.06268 0.06922 0.07073 0.07232 0.07347 0.08262 0.08529 0.09198 0.09512 0.11215 0.12346 0.13750 0.15493 0.15856 0.15955 0.15997 0.15999 0.16001 0.16003 0.16011 0.16024 0.16068 0.16221 0.17144 0.17995 0.18967 0.20308 0.21751 0.22000 0.22141 0.22580 0.23725 0.24515 0.24802 0.24994 0.25301 0.25887 0.26050 0.26410 0.26949 0.27474 0.28021 0.28530 0.29098 0.30041 0.30081 0.30588 0.30905 0.31266 0.32082 0.32412 0.32666 0.32789 0.32906 0.32968 0.33150 0.33190 0.33228 0.33297 0.33326 0.33703 0.33731 0.33920 0.33994 0.34157 0.34246 0.34339 0.34686 0.34702 0.34752 0.34761 0.34880 0.35459 0.36726 0.39450 0.39857 0.40887 0.42922 0.45461 0.45820 0.47665 0.47770 0.50318 0.83090 0.96835 1.02972 RFO step: Lambda=-1.71293048D-08. 1 2 0.00035821 0.00000006 0.00000005 0.00000004 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 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 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 2.39773 2.36870 2.37770 2.80943 2.71258 2.70300 2.60091 2.80054 1.93048 2.95626 2.95320 2.97252 2.95536 2.08807 2.08334 2.92344 2.07978 2.08557 2.95384 2.08657 2.09088 2.08852 2.08559 2.83381 2.82127 2.66877 2.65033 2.65158 2.93432 2.91962 2.08889 2.91529 2.09441 2.09990 2.68198 2.06817 2.68119 2.06815 2.08816 2.09301 2.08651 2.68105 2.06992 2.06980 2.08643 2.08909 2.08940 2.23714 2.09572 1.93517 2.15109 2.07929 2.04864 1.94299 1.99172 1.84414 1.78000 2.01994 1.88948 1.85428 1.86806 1.96635 1.91641 2.00105 1.85390 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2.08937 2.23714 2.09571 1.93517 2.15110 2.07922 2.04868 1.94292 1.99172 1.84422 1.77993 2.01995 1.88952 1.85429 1.86802 1.96632 1.91649 2.00104 1.85390 1.80530 1.96281 1.90213 1.99211 1.92645 1.87398 1.84699 1.92013 1.96262 1.93715 1.94296 1.85552 1.83401 1.92620 1.94333 1.92935 1.95972 1.87219 2.15134 2.09128 2.03952 2.22008 2.21981 1.84316 2.17904 2.24549 1.85861 1.89957 2.26289 2.12070 1.88654 2.27433 2.12224 1.93504 1.92137 1.83367 1.95360 1.90189 1.91433 1.98444 1.87831 1.90152 1.91980 1.92119 1.85355 2.05020 2.10755 2.12542 2.04965 2.10961 2.12391 1.92597 1.94060 1.93551 1.87900 1.88953 1.89142 2.11214 2.08829 2.08275 2.11145 2.08878 2.08295 1.94560 1.93518 1.93447 1.88577 1.87534 1.88504 -2.26476 -0.26171 1.81216 1.08099 3.08404 -1.12527 0.15352 -3.00508 3.10622 -0.05239 -0.10663 3.02656 -3.07682 0.05638 0.02421 3.11652 3.06501 -0.12587 1.96608 -2.14580 -0.08595 -1.07636 1.09494 -3.12839 2.68312 0.63618 -1.39521 0.55226 -1.49468 2.75712 -1.49418 2.74207 0.71069 -2.82663 1.29891 -0.77696 -0.72962 -2.88727 1.32005 1.40859 -0.74906 -2.82493 -0.75826 2.43083 -2.91668 0.27241 1.38228 -1.71181 -0.17023 -2.26405 1.95454 1.84412 -0.24970 -2.31430 -2.35394 1.83542 -0.22917 0.63482 -1.44541 2.76061 2.77310 0.69287 -1.38430 -1.39774 2.80522 0.72805 -0.28609 1.79203 -2.40117 1.79655 -2.40851 -0.31853 -2.42345 -0.34532 1.74466 -3.13104 0.00358 0.02755 -3.12100 3.09531 -0.03247 -0.03746 3.11794 0.00595 3.13518 -3.12935 -0.00012 -3.13407 0.00172 -0.00021 3.13558 3.12692 -0.00956 0.00073 -3.13574 -1.06459 3.08772 1.08509 3.06573 0.93486 -1.06778 0.94531 -1.18556 3.09499 3.09184 -1.10758 0.99817 -1.03079 1.05298 -3.12445 1.08245 -3.11697 -1.01122 1.04308 -3.13838 -1.04498 -3.13237 -1.03064 1.06276 -1.09581 1.00592 3.09932 -0.00009 3.13806 -3.13582 0.00233 -0.00103 -3.13880 3.13540 -0.00237 0.00073 3.13852 -3.13743 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001707 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709133e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 23 11 12 13 6 12 13 11 16 32 7 8 11 9 24 25 10 26 27 10 28 29 30 31 14 15 15 18 19 17 20 33 23 34 35 21 39 22 40 36 37 38 22 44 45 41 42 43 1.2688 1.2535 1.2582 1.4867 1.4354 1.4304 1.3763 1.482 1.0216 1.5644 1.5628 1.573 1.5639 1.105 1.1025 1.547 1.1006 1.1036 1.5631 1.1042 1.1064 1.1052 1.1036 1.4996 1.493 1.4123 1.4025 1.4032 1.5528 1.545 1.1054 1.5427 1.1083 1.1112 1.4192 1.0944 1.4188 1.0944 1.105 1.1076 1.1041 1.4188 1.0954 1.0953 1.1041 1.1055 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 11 11 16 4 4 4 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 5 2 2 4 3 3 4 12 12 15 13 13 14 5 5 5 17 17 20 16 16 16 23 23 34 14 14 21 15 15 22 16 16 16 36 36 37 18 18 22 19 19 21 17 17 17 41 41 42 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 13 13 16 32 32 7 8 11 8 11 11 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 5 6 6 4 14 14 4 15 15 15 18 18 14 19 19 17 20 33 20 33 33 23 34 35 34 35 35 21 39 39 22 40 40 36 37 38 37 38 38 22 44 44 21 45 45 41 42 43 42 43 43 128.1789 120.0757 110.8773 123.2483 119.1344 117.3786 111.3254 114.1169 105.6617 101.9867 115.734 108.259 106.2423 107.0321 112.6634 109.8025 114.6519 106.2207 103.4361 112.4619 108.9854 114.1395 110.3769 107.3692 105.8251 110.0153 112.4507 110.9918 111.3253 106.3093 105.0798 110.3644 111.3435 110.5442 112.2834 107.2695 123.2627 119.82 116.8575 127.2025 127.1836 105.6061 124.8491 128.6583 106.4906 108.8366 129.6557 121.5065 108.091 130.3082 121.596 110.8683 110.0855 105.0623 111.9341 108.9711 109.6829 113.7 107.6189 108.9485 109.9938 110.0797 106.2009 117.4677 120.7532 121.7782 117.4354 120.8718 121.6921 110.3495 111.19 110.8959 107.6589 108.262 108.3695 121.0171 119.6506 119.332 120.9771 119.6788 119.3437 111.4765 110.8777 110.8356 108.0478 107.4481 108.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 6 6 13 13 6 6 12 12 16 16 32 32 11 11 11 32 32 32 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 4 4 3 3 4 4 12 12 18 18 12 12 15 15 13 13 14 14 5 5 5 20 20 20 33 33 33 5 5 5 17 17 17 33 33 33 16 16 16 34 34 34 35 35 35 14 14 39 39 15 15 40 40 18 18 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 6 6 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 7 8 11 7 8 11 2 14 2 14 3 15 3 15 1 6 1 6 17 20 33 17 20 33 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 5 1 5 1 5 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 15 18 15 18 14 19 14 19 13 19 13 19 21 39 21 39 22 40 22 40 23 34 35 23 34 35 23 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 43 22 44 22 44 21 45 21 45 19 45 19 -129.7344 -14.9603 103.8574 61.9576 176.7317 -64.4506 8.7804 -172.1806 177.9624 -2.9985 -6.1101 173.4126 -176.2936 3.2292 1.3728 178.5489 175.6062 -7.2177 112.6576 -122.9365 -4.9159 -61.6703 62.7356 -179.2438 153.7258 36.4487 -79.9436 31.6328 -85.6444 157.9633 -85.6186 157.1042 40.7119 -161.9577 74.4173 -44.5203 -41.8007 -165.4256 75.6367 80.7098 -42.9152 -161.8529 -43.4356 139.2859 -167.1054 15.6161 79.2041 -98.0744 -9.7406 -129.7097 112.0023 105.6735 -14.2957 -132.5837 -134.8599 105.1709 -13.1171 36.3756 -82.8133 158.1728 158.8909 39.702 -79.3118 -80.0828 160.7284 41.7145 -16.4011 102.6674 -137.5843 102.9264 -138.005 -18.2567 -138.8647 -19.7961 99.9521 -179.3857 0.2139 1.5751 -178.8254 177.351 -1.8537 -2.1475 178.6478 0.344 179.6319 -179.2944 -0.0065 -179.5677 0.1012 -0.0122 179.6566 179.154 -0.552 0.0416 -179.6644 -61.0169 176.8966 62.154 175.6347 53.5482 -61.1944 54.1426 -67.9439 177.3135 177.1628 -63.4447 57.2057 -59.0483 60.3442 -179.0054 62.033 -178.5745 -57.9241 59.7546 -179.8222 -59.8817 -179.4828 -59.0595 60.8809 -62.7957 57.6276 177.5681 -0.0055 179.7975 -179.6707 0.1323 -0.059 -179.8388 179.6445 -0.1354 0.0421 179.8227 -179.7615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:23,20,17,21,22,9,10,18,19,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(21,22)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s16;s14;s15;s16;s18;s19s21;s17;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s17;s17;s20;s20;s20;s18;s19;s23;s23;s23;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584183 0.000000 3.572361 4.643233 0.000000 2.657946 2.354863 2.353889 0.000000 2.276391 4.667622 4.582123 3.724558 0.000000 2.445031 2.980330 2.971115 1.487471 2.512048 0.000000 3.537097 4.386276 2.801272 2.507469 3.033243 1.548132 0.000000 3.503085 2.793250 4.394885 2.511437 3.055825 1.547491 2.467166 0.000000 4.553479 5.067825 4.321840 3.714892 3.318416 2.478449 1.536271 2.480892 0.000000 4.522783 4.310061 5.086035 3.720279 3.307219 2.474834 2.482993 1.535786 1.540780 0.000000 1.221724 3.564533 3.516732 2.441500 1.386086 1.566463 2.570252 2.564218 3.386237 3.367574 0.000000 3.157093 1.202456 3.545780 1.450783 4.546692 2.585701 3.858211 2.999390 4.854779 4.464744 3.253707 0.000000 3.151970 3.545893 1.202841 1.450470 4.503264 2.581259 3.001832 3.865579 4.467633 4.868555 3.228430 2.396304 0.000000 3.909910 2.452357 3.551066 2.346014 5.685988 3.773834 4.815666 4.441493 6.019652 5.843323 4.312682 1.501510 2.378161 0.000000 3.908156 3.551235 2.452881 2.346161 5.665884 3.772230 4.439442 4.822034 5.839198 6.031409 4.301882 2.379014 1.501104 1.420420 0.000000 2.809428 5.723589 5.596696 4.948449 1.491332 3.916435 4.427708 4.462585 4.706736 4.701035 2.509074 5.633326 5.568983 6.643839 6.612148 0.000000 3.866368 7.017827 5.944850 5.853034 2.488548 4.787826 4.840980 5.506556 5.071982 5.453727 3.534806 6.766893 6.215777 7.669499 7.388353 1.544641 0.000000 5.003758 3.156362 4.817609 3.699920 6.893064 5.087571 6.180850 5.587570 7.336061 7.039454 5.537029 2.608126 3.692336 1.378700 2.439598 7.750703 8.847385 0.000000 5.001137 4.817538 3.157711 3.700119 6.859828 5.085199 5.586735 6.188587 7.037094 7.351046 5.520218 3.693153 2.608115 2.439656 1.378727 7.696216 8.353335 2.851923 0.000000 3.919026 6.209722 6.937189 5.928838 2.462503 4.816993 5.446261 4.906318 5.388149 5.025554 3.565305 6.400094 6.776482 7.553492 7.746142 1.533137 2.536783 8.566475 8.905303 0.000000 5.901122 4.539563 5.203222 4.677619 7.916132 6.133048 7.058092 6.815573 8.334182 8.214433 6.537309 3.842883 4.254032 2.389993 2.772581 8.706136 9.679050 1.414838 2.442889 9.643265 0.000000 5.900082 5.202573 4.540747 4.677703 7.902072 6.132100 6.812311 7.064226 8.207507 8.346457 6.530403 4.254612 3.842641 2.772641 2.389989 8.682576 9.462612 2.442923 1.414822 9.791837 1.390657 0.000000 3.765821 7.158628 5.137748 5.612920 3.081469 4.799512 4.668801 5.875798 5.262720 5.948675 3.645511 6.657208 5.613788 7.312879 6.774675 2.544763 1.524705 8.506819 7.559416 3.889943 9.150587 8.735666 0.000000 4.231278 4.562290 2.443848 2.549467 4.100487 2.196364 1.108590 3.041907 2.183563 3.137178 3.443829 3.886374 2.728487 4.616744 4.095515 5.476850 5.851682 5.952974 5.130277 6.533209 6.711487 6.371635 5.507137 0.000000 3.450338 5.123030 2.623239 3.056482 2.922743 2.211174 1.104328 3.385467 2.212121 3.354398 2.621137 4.474524 3.167787 5.261499 4.665331 4.094704 4.209829 6.638806 5.673765 5.309916 7.388475 6.985395 3.792549 1.751242 0.000000 3.392373 2.628704 5.113727 3.054194 2.974931 2.211064 3.390404 1.104484 3.367992 2.211761 2.616539 3.165806 4.467568 4.661209 5.255340 4.170495 5.427729 5.670086 6.631705 4.348753 6.980220 7.381869 5.994294 4.071477 4.158006 0.000000 4.203770 2.414671 4.590486 2.560013 4.125483 2.196292 3.031974 1.108663 3.110839 2.183785 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4.777214 6.193099 5.165154 4.578148 5.802283 5.672971 4.222734 3.088464 4.831292 3.119568 2.519584 3.748062 3.824185 1.790198 1.793490 0.000000 5.799159 2.999073 5.751039 4.246030 7.574347 5.553118 6.606414 5.786974 7.697013 7.313475 6.232866 2.926951 4.524963 2.175896 3.448199 8.566467 9.243590 1.094430 3.974692 9.735409 2.201825 3.470039 8.465858 6.236590 7.134348 5.623709 5.362835 8.038089 8.638127 7.890737 7.768704 8.017729 8.125388 10.091779 9.782270 10.505844 10.288280 9.491382 0.000000 5.653499 5.756190 3.048631 4.255674 6.425974 5.462120 5.833095 6.801786 7.391836 7.867664 5.688306 4.543709 2.937290 3.450264 2.177735 7.169508 6.942805 3.974687 1.094416 8.668356 3.468779 2.200530 5.630514 5.621655 5.502885 7.138862 6.860625 7.894580 7.889475 8.268849 8.769813 6.652695 7.046073 7.785903 7.272851 9.316932 8.994632 9.019870 5.068979 0.000000 3.460627 6.380726 2.553619 4.176102 2.748770 3.985611 4.186184 5.413668 5.223919 5.725508 3.088495 5.398980 3.495643 5.606135 4.620252 2.866348 2.201404 6.851066 5.135691 4.316797 7.206360 6.465874 1.104092 4.898119 3.433657 5.736547 6.172459 6.147573 5.087028 5.539059 6.826860 3.024734 3.137136 3.112915 2.566340 4.829189 4.569706 5.012436 7.678065 4.772458 0.000000 4.881837 8.100839 4.189217 5.950042 4.052755 5.724927 5.840188 7.087222 6.721176 7.249821 4.667830 7.123180 5.188102 7.215207 6.153235 3.547319 2.194911 8.370614 6.411903 4.757506 8.561608 7.684004 1.105498 6.580560 4.990676 7.344633 7.906692 7.645213 6.377534 6.905890 8.341124 4.294752 3.806813 2.531322 2.525029 4.904929 4.968410 5.678593 9.233382 5.857433 1.788137 0.000000 3.509442 6.977632 3.948289 5.135796 3.439763 4.994558 5.580416 6.233579 6.476323 6.635338 3.701660 6.108276 4.579198 6.256137 5.424649 2.858159 2.194501 7.344520 5.842411 4.262105 7.655474 6.989626 1.105662 6.367807 5.006261 6.255071 7.098903 7.497490 6.321370 6.233556 7.723039 4.079749 2.604644 2.542444 3.111729 4.420311 4.841483 4.958404 8.102930 5.550469 1.781452 1.788906 0.000000 7.252595 5.303805 6.342474 5.733201 8.939498 7.200712 8.075743 7.830498 9.409749 9.305380 7.714497 4.786492 5.360212 3.409634 3.890919 9.799184 10.126969 2.179949 3.453594 11.161339 1.095353 2.176051 9.027242 7.653397 8.319157 7.784116 7.497348 9.769206 10.254735 9.851102 9.900188 9.370209 9.350396 10.929585 10.672786 11.846285 11.707408 11.123442 2.537581 4.366019 8.253669 9.557168 8.615981 0.000000 7.196018 6.324340 5.341827 5.736605 8.485854 7.166237 7.777072 8.221547 9.288287 9.524740 7.504797 5.371054 4.786113 3.892510 3.409752 9.231372 9.178696 3.454355 2.179825 10.720142 2.176127 1.095291 7.864146 7.415043 7.685527 8.372428 8.075040 9.711011 9.953341 10.002190 10.302737 8.829091 8.909722 9.959543 9.636762 11.346810 11.171298 10.928864 4.367375 2.536183 7.095025 8.142264 7.556937 2.492075 0.000000 0.4298422 0.1799653 0.1477063 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= 264 264 264 264 265 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14684 LenP2D= 46173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.55D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 264 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1032.43579337858 -1032.27329231051 0.162501068071 -1032.81754084809 -0.544248537577 -1032.90651957437 -0.088978726286 -1032.97854152416 -0.072021949788 -1032.98463817651 -0.006096652351 -1032.98506579686 -0.000427620344 -1032.98508566144 -0.000019864586 -1032.98509951028 -0.000013848833 -1032.98524907364 -0.000149563366 -1032.98525401691 -0.000004943267 -1032.98525140452 0.000002612390 -1032.98525472581 -0.000003321291 -1032.98525485307 -0.000000127257 -1032.98525485453 -0.000000001462 -1032.98525485460 -0.000000000071 -1032.98525485462 -0.000000000015 -1032.98525485 17 1.028818455846e+03 -6.407400081758e+03 2.346177180862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35723305e-01 -5.13667493e-01 6.33706330e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031782177 0.054919280 -0.014179170 -0.010039005 0.010032445 0.076248153 -0.029625893 -0.020030017 -0.068620745 0.003510545 0.004779623 -0.001113860 0.003377410 0.010824049 -0.005062644 0.009928251 0.007415177 -0.003612711 0.003845451 -0.006857284 -0.012383038 0.006724639 -0.001503023 0.013289508 -0.007314087 -0.009697313 -0.004666246 -0.006249689 -0.005242609 0.009825787 -0.027774911 -0.045099291 0.012156357 0.008011824 -0.010937488 -0.079706441 0.028170844 0.020600708 0.072759330 -0.016596544 -0.008718187 -0.008625000 -0.013487971 -0.003724332 0.015209210 0.000087514 0.000245163 0.003073848 -0.001603884 0.005033843 -0.000424682 0.010657144 0.006088850 0.008433946 0.007811353 0.001711809 -0.012466043 0.003407119 0.005931926 0.005575426 0.006407693 0.005258998 0.014996347 0.002200731 -0.001381358 -0.016933113 0.001990991 -0.000748125 -0.006101102 -0.001537442 0.002997428 0.004099999 0.000342548 -0.000342185 0.001564391 0.000100218 -0.001207812 -0.001423441 -0.002704706 0.000943476 -0.004656013 -0.000426587 0.000229221 -0.000776941 -0.002511030 0.000075055 -0.000590145 -0.002031305 0.000658417 0.000879076 -0.000218091 0.000540243 0.000809733 -0.001591061 -0.006387617 0.001541672 -0.005183385 -0.014151382 0.002244073 0.000746857 0.000945367 0.000961919 -0.000106491 -0.002487795 0.002373170 -0.003834371 0.004792849 -0.001727525 -0.004983628 -0.007118344 -0.000399779 0.003578843 0.000196389 0.003052743 -0.000270257 0.000299539 0.002859700 -0.000990575 -0.000828635 -0.002608861 0.003310523 -0.004232162 0.000628943 -0.004029738 -0.001290030 -0.005544751 0.001620924 0.004897143 0.000299935 0.002845723 0.001437700 0.000121089 0.002651330 0.001130291 -0.001382102 0.079706441 0.016341249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.00621030495 -1033.00621563683 -0.000005331884 -1033.00621560492 0.000000031911 -1033.00621565017 -0.000000045243 -1033.00621565671 -0.000000006541 -1033.00621565806 -0.000000001353 -1033.00621565821 -0.000000000150 -1033.00621565824 -0.000000000028 -1033.00621566 8 1.027898957127e+03 -6.407763502764e+03 2.346838561865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767328 -18.763631 -18.725500 -14.054179 -14.022519 -10.024130 -10.023509 -9.995056 -9.966338 -9.936583 -9.936022 -9.935937 -9.933722 -9.932941 -9.932695 -9.932443 -9.904593 -9.903817 -9.896252 -9.896013 -9.893890 -9.890410 -9.868993 -0.982812 -0.965401 -0.940731 -0.881412 -0.843005 -0.808187 -0.771185 -0.720566 -0.712602 -0.705056 -0.661514 -0.653136 -0.650010 -0.612321 -0.592698 -0.580598 -0.559150 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13250 0.85918 0.97027 0.86286 1.24292 1.08153 1.05706 0.41841 0.26186 0.37883 1.13253 0.85913 0.97823 0.85821 1.28237 1.04277 1.04624 0.41537 0.36421 0.21441 1.13252 0.85913 0.97441 0.86698 1.16503 1.05515 1.15357 0.31734 0.37834 0.31321 1.15927 0.83086 0.81966 0.77345 0.97365 1.11706 0.97063 0.17173 0.41594 0.08797 1.15917 0.83107 0.82362 0.72975 0.98974 0.98769 1.13151 0.12315 0.18045 0.41728 1.17444 0.81381 0.73166 0.53576 0.75737 0.87961 0.90015 -0.03000 -0.03919 -0.00683 1.17429 0.81414 0.72094 0.66814 0.90133 0.85110 0.90768 0.21115 0.14127 0.15873 1.17429 0.81411 0.72380 0.66245 0.89906 0.91348 0.84876 0.09337 0.22623 0.13363 1.17431 0.81425 0.72139 0.63213 0.89389 0.90737 0.84690 0.19082 0.19217 0.08190 1.17430 0.81421 0.72163 0.64000 0.88448 0.89459 0.87616 0.13850 0.16751 0.12444 1.17455 0.81394 0.78790 0.26707 0.84757 0.87873 0.75049 0.08318 0.06257 0.14434 1.17455 0.81380 0.79350 0.23734 0.85324 0.75719 0.87135 0.19069 0.16546 0.06949 1.17453 0.81379 0.79263 0.24528 0.90059 0.75458 0.83197 0.06516 0.14981 0.14107 1.17431 0.81373 0.75091 0.50731 0.91420 0.80452 0.90403 -0.04734 0.18275 -0.16768 1.17430 0.81374 0.75007 0.50380 0.88738 0.80942 0.93049 -0.04623 0.18250 -0.20940 1.17437 0.81415 0.73347 0.54790 0.83765 0.84772 0.89915 0.00832 0.12576 0.04481 1.17432 0.81423 0.72591 0.61210 0.88843 0.90933 0.85098 0.13113 0.16594 0.07546 1.17439 0.81401 0.75535 0.55964 0.89820 0.76481 0.94588 0.08359 0.18634 0.16979 1.17439 0.81402 0.75525 0.55795 0.90093 0.76527 0.94281 0.09436 0.18769 0.16694 1.17426 0.81430 0.72540 0.69586 0.88096 0.91500 0.90994 0.15608 0.21720 0.20898 1.17444 0.81415 0.75925 0.52440 0.92217 0.77084 0.90118 0.16341 0.21510 -0.03401 1.17444 0.81415 0.75884 0.52413 0.89928 0.77321 0.92249 0.04786 0.22381 0.07588 1.17423 0.81434 0.72204 0.70366 0.88751 0.92402 0.89929 0.15464 0.23241 0.18674 0.51275 0.25036 0.51301 0.22290 0.51170 0.21317 0.51151 0.25599 0.51535 0.25888 0.51705 0.26967 0.51539 0.26094 0.51450 0.26566 0.49675 0.19345 0.51007 0.24358 0.51301 0.29071 0.51311 0.30627 0.50953 0.27120 0.51001 0.29317 0.50959 0.25926 0.51076 0.22009 0.51118 0.22103 0.50816 0.22886 0.51112 0.28140 0.50967 0.27554 0.51442 0.24849 0.51450 0.24851 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.265418 -0.193481 -0.215688 -0.320220 -0.373441 0.283221 -0.548797 -0.489180 -0.455143 -0.435830 0.189649 0.073392 0.130598 0.163260 0.203933 -0.033302 -0.347847 -0.351992 -0.359603 -0.697978 -0.210909 -0.214081 -0.698879 0.236885 0.264091 0.275124 0.232504 0.225773 0.213279 0.223674 0.219849 0.309801 0.246352 0.196275 0.180618 0.219269 0.196813 0.231156 0.269151 0.267791 0.262979 0.207475 0.214794 0.237084 0.236997 0.00000 -1.58608949e-01 -7.36911383e-01 -8.37194768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4031 -1.8730 -2.1279 2.8634 -106.0492 -133.4723 -142.2599 8.8273 -7.9637 -5.7367 21.2112 -6.2118 -14.9994 8.8273 -7.9637 -5.7367 137.4891 1.7423 -39.4036 22.5664 52.7080 -32.1427 36.2195 15.2499 -7.2218 -4.2995 -6195.5888 -1664.8292 -1844.4045 -2.2302 222.6025 -188.5891 423.8116 163.1012 413.0766 -1384.5851 -1413.8649 -579.0949 113.2258 79.5401 -1.9418 0 -1033.0062157 8.283E-9 1.309E-5 15.7700335,-4.6183428,-11.1516907,6.5628508,-5.920835,-4.2650803 C01 [X(C18H22N2O3)] -0.1586089 -0.7369114 -0.8371948 @ 0.000001183 0.000005425 0.000005827 0.000000423 0.000002336 -0.000029657 -0.000027459 -0.000003199 -0.000026079 -0.000000223 -0.000010137 -0.000025791 -0.000029803 0.000017175 -0.000002868 -0.000033562 0.000067342 -0.000011814 0.000009604 -0.000021668 0.000010058 -0.000003931 -0.000006834 0.000032680 -0.000019278 -0.000004872 -0.000007546 0.000008082 -0.000001264 0.000000660 0.000033576 -0.000038655 0.000000354 0.000023756 0.000028402 0.000041479 0.000022550 -0.000015599 0.000037189 -0.000010156 -0.000004970 -0.000009911 -0.000005642 0.000002256 0.000002098 0.000014032 -0.000017177 -0.000010255 -0.000005761 -0.000003185 0.000008620 0.000002834 -0.000002165 0.000005135 0.000005886 -0.000001937 -0.000002039 -0.000004342 0.000005359 0.000006137 0.000000633 0.000001070 -0.000003733 -0.000000473 -0.000002134 -0.000001883 0.000003643 0.000008035 -0.000005061 -0.000001989 0.000007730 0.000002494 0.000001287 -0.000000658 -0.000001997 -0.000002807 0.000000332 -0.000007638 0.000001450 0.000000707 0.000000532 0.000006991 0.000004238 0.000011423 0.000010611 0.000009924 0.000010996 -0.000005746 0.000008181 0.000003986 -0.000001224 0.000006089 0.000003053 0.000007156 -0.000005508 0.000005605 0.000000193 0.000003003 -0.000003594 -0.000003802 -0.000004186 -0.000003871 0.000003229 -0.000001590 -0.000003701 0.000001066 -0.000000617 -0.000001988 -0.000000874 -0.000001817 -0.000003521 -0.000000737 0.000001811 -0.000003108 -0.000000092 0.000005091 -0.000002725 0.000000410 -0.000003209 -0.000001478 0.000002821 -0.000011516 -0.000001333 0.000000104 -0.000006785 -0.000002857 -0.000002133 -0.000010647 -0.000007389 -0.000000293 0.000000320 -0.000002255 -0.000001195 -0.000004495 -0.000004232 292.20419999999984 AuxInfo=1/0/N:23,20,17,21,22,9,10,18,19,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(21,22)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s16;s14;s15;s16;s18;s19s21;s17;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s17;s17;s20;s20;s20;s18;s19;s23;s23;s23;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000254461 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,17,21,22,9,10,18,19,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(21,22)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s16;s14;s15;s16;s18;s19s21;s17;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s17;s17;s20;s20;s20;s18;s19;s23;s23;s23;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6155.inp" -scrdir="/scratch/" chk=000254461-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254461 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000400 0.000077 0.096029 0.025696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.913392e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.0198242232 274 640 274 84 84 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,20,17,21,22,9,10,18,19,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(21,22)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s16;s14;s15;s16;s18;s19s21;s17;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s17;s17;s20;s20;s20;s18;s19;s23;s23;s23;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.875605 0.000000 3.595909 4.727209 0.000000 2.785666 2.409864 2.384503 0.000000 2.328067 5.331524 3.580172 3.600178 0.000000 2.463572 3.121308 2.908095 1.486683 2.514909 0.000000 3.812466 4.306782 3.045375 2.519743 2.901838 1.564385 0.000000 3.171379 2.877400 4.447881 2.559510 3.380560 1.562764 2.430022 0.000000 4.518755 5.046113 4.554190 3.790207 3.252043 2.502345 1.563911 2.468764 0.000000 4.011649 4.404802 5.169775 3.793050 3.310628 2.441108 2.494471 1.547016 1.563107 0.000000 1.268825 4.014189 3.090689 2.438674 1.376344 1.572988 2.656780 2.541043 3.338464 3.098755 0.000000 3.428396 1.253464 3.565005 1.435437 4.802389 2.628476 3.762918 3.045169 4.838594 4.529652 3.495422 0.000000 3.298644 3.571600 1.258225 1.430364 3.936474 2.527358 3.105804 3.894759 4.608311 4.938443 3.019291 2.360043 0.000000 4.242837 2.468193 3.575938 2.338251 5.711702 3.794954 4.753877 4.497669 6.042973 5.932907 4.459630 1.499586 2.352194 0.000000 4.187343 3.579703 2.481715 2.342475 5.304826 3.757575 4.462757 4.877014 5.935621 6.127019 4.251659 2.368705 1.492954 1.412252 0.000000 2.890433 6.483537 4.557081 4.860577 1.481981 3.922989 4.365955 4.681000 4.595042 4.537724 2.515395 5.967413 5.027074 6.757465 6.287753 0.000000 3.916146 7.475904 4.518955 5.536693 2.499369 4.815655 4.991959 5.864484 5.439877 5.736749 3.535431 6.751737 5.304895 7.287892 6.537173 1.552777 0.000000 5.392376 3.153223 4.866163 3.714164 7.053083 5.139398 6.112758 5.662145 7.354490 7.152273 5.767417 2.626807 3.693669 1.402496 2.455939 8.031817 8.559519 0.000000 5.303213 4.863751 3.188011 3.719912 6.372035 5.083137 5.647446 6.269989 7.173866 7.478481 5.437651 3.709499 2.628323 2.457590 1.403159 7.211853 7.217752 2.880343 0.000000 4.021044 7.382560 5.937325 5.996859 2.481110 4.823116 5.107970 5.192936 4.855059 4.649126 3.592187 7.058176 6.369203 8.022464 7.673702 1.544993 2.567174 9.298198 8.676854 0.000000 6.294390 4.544663 5.252602 4.695713 7.889136 6.172476 7.024400 6.897563 8.389197 8.342406 6.688559 3.861493 4.266256 2.411943 2.795703 8.777046 9.092486 1.419245 2.469420 10.147500 0.000000 6.257319 5.235512 4.575402 4.698166 7.598608 6.149676 6.829951 7.152008 8.311893 8.482269 6.551369 4.276932 3.858158 2.797365 2.411735 8.419324 8.500070 2.470275 1.418824 9.872998 1.418751 0.000000 3.800581 7.146972 3.636817 5.080595 3.051479 4.774438 5.056841 6.079709 5.908708 6.290097 3.610680 6.240255 4.497728 6.474639 5.548200 2.591675 1.542708 7.671905 6.011747 3.955879 8.012592 7.281266 0.000000 4.557331 4.159247 3.214671 2.564912 3.962472 2.163530 1.104960 2.846637 2.199457 3.126988 3.534446 3.603433 3.093596 4.474301 4.240839 5.425735 5.972646 5.752562 5.379901 6.212138 6.635001 6.479221 5.866497 0.000000 4.005527 5.109222 2.563182 2.976727 2.732634 2.234234 1.102458 3.407108 2.258213 3.375484 2.828050 4.365123 3.068823 5.113065 4.516227 4.060630 4.356681 6.499586 5.524802 4.924089 7.237004 6.826592 4.334054 1.765478 0.000000 2.878756 2.705367 4.987214 2.974227 3.650905 2.228848 3.422927 1.100574 3.448613 2.235423 2.677974 3.127213 4.326158 4.585916 5.139560 4.726539 6.047240 5.623165 6.526982 5.192269 6.912760 7.293725 6.278893 3.885948 4.301963 0.000000 4.040973 2.487234 4.792542 2.703365 4.381422 2.186881 2.772400 1.103637 2.876889 2.190947 3.480484 2.852061 4.076888 4.295000 4.852295 5.735304 6.842234 5.338894 6.237095 6.278078 6.620238 6.996464 6.939001 2.752066 3.843615 1.776086 0.000000 5.521880 5.444559 5.211511 4.399241 4.344112 3.314335 2.201608 3.091583 1.104164 2.213381 4.370229 5.317735 5.215393 6.496041 6.446590 5.683246 6.461993 7.742749 7.657895 5.882813 8.780598 8.743902 6.890914 2.330549 2.896971 4.120584 3.134829 0.000000 4.850141 6.015144 4.910952 4.567439 3.092202 3.213746 2.234205 3.349615 1.106447 2.219332 3.623803 5.735529 5.205665 6.881473 6.626036 4.226273 4.954745 8.234638 7.795499 4.276409 9.207001 9.016839 5.637962 3.023002 2.457280 4.200727 3.920923 1.769057 0.000000 3.768046 4.998327 5.479382 4.306546 2.871197 2.873273 3.109680 2.191958 2.208452 1.105199 2.938869 5.098129 5.364060 6.475805 6.605708 3.839010 5.162049 7.711044 7.932424 3.711270 8.878386 8.974117 5.921876 3.957860 3.761036 2.480625 3.087234 3.037374 2.379967 0.000000 4.976089 4.808368 6.166929 4.625631 4.383900 3.407713 3.372607 2.203204 2.229265 1.103646 4.160290 5.155897 5.852693 6.606813 6.946930 5.538953 6.775502 7.732382 8.318013 5.468780 8.988345 9.242413 7.385126 3.780258 4.309872 2.727014 2.445830 2.399354 2.855233 1.778680 0.000000 3.226866 5.703592 3.643603 3.842408 1.021567 2.638136 2.431660 3.491563 2.620207 3.100679 2.075331 5.155379 4.145720 6.085496 5.608116 2.152276 2.820177 7.470650 6.665116 2.807932 8.296717 7.951734 3.448086 3.516052 2.117799 4.020943 4.394870 3.659181 2.258004 2.797682 4.141956 0.000000 2.375581 6.202173 4.734542 4.822603 2.066295 4.087994 4.877803 4.782264 5.226735 4.919850 2.527017 5.735492 5.015508 6.462933 6.099536 1.105391 2.179218 7.638658 7.002627 2.181588 8.378779 8.100788 2.787534 5.880731 4.695354 4.596899 5.833915 6.330584 5.035306 4.222486 5.902118 2.985282 0.000000 4.643454 8.370751 5.546632 6.540108 3.434016 5.823114 6.065140 6.778134 6.412743 6.606416 4.447355 7.689582 6.309916 8.202050 7.468962 2.163631 1.108316 9.424788 8.086637 2.729257 9.924701 9.325426 2.185759 7.064604 5.453970 6.854911 7.795792 7.442307 5.862374 5.915147 7.606215 3.807836 2.535936 0.000000 4.630030 7.908224 4.680528 5.843915 2.761085 5.010442 4.836026 6.057541 5.163856 5.712629 3.975678 7.167095 5.599055 7.745150 6.932561 2.183232 1.111216 9.073168 7.615435 2.812598 9.608906 8.963972 2.189033 5.798239 4.079000 6.410086 6.988475 6.098393 4.517969 5.196110 6.714282 2.663644 3.091701 1.774937 0.000000 4.712947 8.267809 6.732350 6.917222 3.440342 5.829068 6.173957 6.215201 5.958227 5.719311 4.489718 7.936346 7.203328 8.827388 8.447112 2.189843 2.812388 10.060895 9.371197 1.105009 10.854270 10.546102 4.231653 7.275722 5.929457 6.117575 7.311148 6.979738 5.349287 4.745384 6.505533 3.831414 2.538205 2.515060 3.170279 0.000000 4.748086 7.851048 6.119502 6.325882 2.782450 5.055793 4.999044 5.432241 4.570935 4.631593 4.061632 7.495969 6.669354 8.485926 8.065855 2.202448 2.836657 9.817896 9.066752 1.107571 10.662181 10.329575 4.298797 6.089711 4.731844 5.625279 6.461875 5.506752 3.785741 3.758751 5.396665 2.694140 3.109693 3.083293 2.628769 1.786136 0.000000 3.905563 6.976521 6.290800 5.918747 2.727182 4.674116 5.111403 4.716573 4.669979 4.133591 3.553225 6.836721 6.524535 7.938559 7.783699 2.196131 3.529066 9.172054 8.897006 1.104133 10.139672 10.018514 4.777215 6.193099 5.165154 4.578148 5.802283 5.672970 4.222734 3.088464 4.831292 3.119568 2.519584 3.748062 3.824185 1.790199 1.793490 0.000000 5.799159 2.999073 5.751039 4.246031 7.574347 5.553118 6.606414 5.786974 7.697012 7.313475 6.232865 2.926951 4.524962 2.175895 3.448199 8.566467 9.243590 1.094430 3.974691 9.735408 2.201824 3.470039 8.465858 6.236590 7.134348 5.623709 5.362835 8.038089 8.638126 7.890737 7.768704 8.017729 8.125388 10.091779 9.782270 10.505844 10.288280 9.491382 0.000000 5.653499 5.756190 3.048631 4.255674 6.425974 5.462120 5.833096 6.801786 7.391836 7.867663 5.688306 4.543708 2.937290 3.450264 2.177735 7.169508 6.942805 3.974687 1.094416 8.668356 3.468779 2.200530 5.630513 5.621655 5.502885 7.138862 6.860625 7.894581 7.889474 8.268848 8.769813 6.652695 7.046073 7.785903 7.272851 9.316932 8.994632 9.019870 5.068978 0.000000 3.460627 6.380725 2.553619 4.176102 2.748770 3.985611 4.186184 5.413668 5.223919 5.725508 3.088496 5.398980 3.495643 5.606135 4.620251 2.866349 2.201405 6.851065 5.135692 4.316798 7.206359 6.465873 1.104092 4.898119 3.433657 5.736547 6.172459 6.147573 5.087028 5.539060 6.826860 3.024734 3.137137 3.112915 2.566340 4.829189 4.569707 5.012437 7.678064 4.772457 0.000000 4.881837 8.100839 4.189217 5.950042 4.052755 5.724928 5.840188 7.087222 6.721176 7.249821 4.667831 7.123180 5.188103 7.215207 6.153235 3.547319 2.194912 8.370614 6.411903 4.757506 8.561608 7.684005 1.105498 6.580560 4.990676 7.344633 7.906693 7.645213 6.377534 6.905890 8.341124 4.294752 3.806813 2.531322 2.525029 4.904929 4.968410 5.678593 9.233382 5.857434 1.788137 0.000000 3.509442 6.977631 3.948288 5.135796 3.439764 4.994558 5.580416 6.233579 6.476323 6.635337 3.701660 6.108276 4.579199 6.256137 5.424648 2.858159 2.194501 7.344520 5.842411 4.262104 7.655473 6.989626 1.105662 6.367807 5.006260 6.255070 7.098903 7.497490 6.321370 6.233555 7.723039 4.079749 2.604645 2.542444 3.111729 4.420310 4.841483 4.958404 8.102930 5.550468 1.781452 1.788906 0.000000 7.252595 5.303805 6.342474 5.733201 8.939498 7.200711 8.075743 7.830499 9.409749 9.305380 7.714497 4.786491 5.360212 3.409634 3.890919 9.799184 10.126969 2.179950 3.453593 11.161338 1.095353 2.176051 9.027242 7.653397 8.319158 7.784116 7.497348 9.769206 10.254735 9.851101 9.900188 9.370210 9.350396 10.929585 10.672786 11.846284 11.707408 11.123442 2.537581 4.366020 8.253669 9.557168 8.615981 0.000000 7.196018 6.324340 5.341827 5.736605 8.485854 7.166237 7.777073 8.221547 9.288287 9.524739 7.504797 5.371054 4.786112 3.892510 3.409752 9.231373 9.178696 3.454355 2.179825 10.720141 2.176127 1.095291 7.864146 7.415043 7.685527 8.372428 8.075040 9.711011 9.953341 10.002190 10.302737 8.829091 8.909722 9.959543 9.636762 11.346809 11.171298 10.928864 4.367375 2.536183 7.095025 8.142264 7.556937 2.492076 0.000000 C18H22N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:23,20,17,21,22,9,10,18,19,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(21,22)/CRV:4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3C3C3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s16;s14;s15;s16;s18;s19s21;s17;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s17;s17;s20;s20;s20;s18;s19;s23;s23;s23;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4298423 0.1799653 0.1477063 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= 16653 NPrTT= 84804 LenC2= 14684 LenP2D= 46173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.55D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1032.45614592796 -1032.07871543513 0.377430492822 -1032.78868681286 -0.709971377725 -1032.74329028382 0.045396529034 -1032.92067657816 -0.177386294341 -1033.00090031319 -0.080223735024 -1033.00420649020 -0.003306177010 -1033.00588848158 -0.001681991385 -1033.00604458831 -0.000156106727 -1033.00605243207 -0.000007843757 -1033.00620507456 -0.000152642490 -1033.00621002545 -0.000004950894 -1033.00620789328 0.000002132171 -1033.00621061491 -0.000002721626 -1033.00621069532 -0.000000080414 -1033.00621069976 -0.000000004439 -1033.00621069981 -0.000000000048 -1033.00621069983 -0.000000000020 -1033.00621069979 0.000000000039 -1033.00621070 19 1.027898791979e+03 -6.407762761780e+03 2.346837934878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.45D+02 1.11D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.37D+02 3.58D+00. 135 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 7.45D-01 8.38D-02. 135 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 4.05D-04 1.55D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.86D-08 2.10D-05. 7 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.90D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.52D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.389 -15.060 209.898 -20.093 -22.733 158.277 449.439 -5.783 414.080 -78.327 -100.454 331.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8946.800S 2018-02-14T08:30:07.000+01:00 -18.76733 -18.76363 -18.72552 -14.05419 -14.02254 -10.02413 -10.02351 -9.99507 -9.96634 -9.93660 -9.93603 -9.93594 -9.93373 -9.93295 -9.93270 -9.93245 -9.90459 -9.90382 -9.89625 -9.89602 -9.89389 -9.89041 -9.86899 -0.98281 -0.96540 -0.94074 -0.88142 -0.84302 -0.80819 -0.77119 -0.72057 -0.71261 -0.70506 -0.66152 -0.65314 -0.65001 -0.61232 -0.59270 -0.58060 -0.55915 -0.54943 -0.53491 -0.53224 -0.51490 -0.50561 -0.47048 -0.46320 -0.44953 -0.43206 -0.42888 -0.42011 -0.41453 -0.40878 -0.40574 -0.39837 -0.38547 -0.37888 -0.37614 -0.37415 -0.36593 -0.35709 -0.35126 -0.34739 -0.34376 -0.34213 -0.33498 -0.33102 -0.32903 -0.31817 -0.31268 -0.30850 -0.30364 -0.30078 -0.29130 -0.28981 -0.28470 -0.28200 -0.25363 -0.25137 -0.23880 -0.23635 -0.21889 -0.21052 -0.19695 -0.11778 -0.07485 -0.02225 -0.01734 0.01706 0.04134 0.07084 0.08415 0.09145 0.09713 0.09924 0.10254 0.10405 0.10840 0.11392 0.12150 0.12311 0.12617 0.12783 0.13085 0.13439 0.13940 0.14723 0.15015 0.15699 0.16315 0.16476 0.17126 0.17303 0.18263 0.18514 0.19029 0.19152 0.19426 0.20050 0.20374 0.20558 0.21487 0.21816 0.22135 0.22696 0.23015 0.23975 0.24624 0.24910 0.25737 0.25997 0.26455 0.26757 0.27086 0.27712 0.28193 0.28846 0.29615 0.29950 0.30147 0.30703 0.31268 0.31546 0.31897 0.32488 0.32888 0.34165 0.34620 0.35021 0.35088 0.35774 0.36087 0.36443 0.37113 0.37509 0.38214 0.38653 0.39589 0.40889 0.40954 0.42007 0.42751 0.42962 0.43352 0.43862 0.44579 0.45300 0.45639 0.46036 0.46929 0.47325 0.48152 0.48862 0.50236 0.51520 0.51977 0.52763 0.53358 0.54074 0.55037 0.57214 0.58158 0.59514 0.60124 0.61135 0.61364 0.63151 0.64403 0.65625 0.66684 0.68579 0.71271 0.71490 0.73720 0.75622 0.77592 0.78621 0.79197 0.81982 0.84423 0.85397 0.87084 0.88201 0.89011 0.90813 0.91558 0.92649 0.92883 0.93968 0.94673 0.95576 0.96163 0.97516 0.99154 0.99491 1.00357 1.01830 1.02335 1.05047 1.06428 1.06791 1.07356 1.08317 1.09200 1.09881 1.11322 1.13151 1.14281 1.15060 1.16334 1.16508 1.18668 1.19732 1.20752 1.21662 1.24646 1.24944 1.26007 1.28203 1.28859 1.31258 1.33963 1.37377 1.39004 1.44248 1.50183 1.54065 1.55045 1.67966 1.76734 1.82992 22.26301 22.46077 22.47857 22.50349 22.54399 22.56154 22.57254 22.58842 22.61698 22.62402 22.63961 22.64465 22.66472 22.67111 22.67660 22.68196 22.70036 22.77787 31.52322 31.54310 41.53941 41.57242 41.61333 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 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.265282 -0.193461 -0.215718 -0.320317 -0.373296 0.283713 -0.549085 -0.489181 -0.455090 -0.435752 0.189027 0.073270 0.130708 0.163161 0.203982 -0.032941 -0.347967 -0.352005 -0.359595 -0.698046 -0.210841 -0.214075 -0.698902 0.236887 0.264120 0.275126 0.232498 0.225766 0.213267 0.223662 0.219835 0.309810 0.246265 0.196281 0.180612 0.219270 0.196835 0.231175 0.269141 0.267816 0.262988 0.207483 0.214798 0.237046 0.237011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C C C C C C C C C -0.265282 -0.193461 -0.215718 -0.320317 -0.063485 0.283713 -0.048078 0.018443 -0.016058 0.007745 0.189027 0.073270 0.130708 0.163161 0.203982 0.213324 0.028926 -0.082865 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