Gaussian 09 GINC-KIMIK2027 CBGUSER 000110472 EM64L-G09RevD.01 9-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 234.18799999999987 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,18,19,15,17,2,1/CRV:15.2,18.1/rA:52ON1CCCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s1;s17;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8956.inp" -scrdir="/scratch/" chk=000110472.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110472 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 15 17 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 47 48 18 49 50 19 51 52 1.4221 1.4209 1.1603 1.5326 1.5309 1.097 1.097 1.5329 1.0976 1.0974 1.5305 1.0966 1.0964 1.5305 1.0969 1.0967 1.5326 1.0972 1.097 1.5325 1.0966 1.0969 1.5318 1.0969 1.097 1.5325 1.0974 1.0975 1.5298 1.0968 1.097 1.5292 1.0971 1.0971 1.5227 1.0975 1.0976 1.521 1.096 1.0961 1.0962 1.0961 1.0947 1.0948 1.0945 1.5221 1.0963 1.097 1.4706 1.0963 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 1 1 1 13 13 44 14 14 14 46 46 47 1 1 1 18 18 49 17 17 17 19 19 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 13 44 45 44 45 45 46 47 48 47 48 48 18 49 50 49 50 50 19 51 52 51 52 52 111.5058 113.4783 108.9191 108.7957 109.266 109.4009 106.7612 115.7562 108.4144 108.7382 108.5549 108.6409 106.3371 111.2743 109.5786 109.5611 109.5437 109.6074 107.1854 113.3792 108.7705 109.1805 109.1568 109.3681 106.7724 113.4101 109.0943 109.3985 108.9811 108.9775 106.7646 113.3013 109.4419 109.0844 109.2372 108.7835 106.7836 113.3559 108.9375 109.2586 109.3311 108.9605 106.7882 115.6985 108.4898 108.7546 108.8035 108.3645 106.3354 113.2658 109.3509 108.9334 109.296 108.9824 106.8078 113.5211 108.8435 108.8806 109.2214 109.4242 106.7256 113.8031 109.599 109.701 109.1858 108.7676 105.4447 111.4259 109.7612 109.7811 109.2609 109.2733 107.2419 108.6847 109.6159 109.6898 109.9314 110.0101 108.8985 111.003 110.998 110.2507 108.3209 108.0815 108.081 109.6243 109.5234 109.5216 109.3217 110.1988 108.6324 111.4541 109.4642 109.668 108.6173 109.897 107.6543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A98 A99 2 2 19 19 18 18 3 3 -1 -2 180.0835 estimate D2E/DX2|estimate D2E/DX2 179.9407 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 17 17 17 15 15 15 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 1 1 1 49 49 49 50 50 50 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 44 45 18 49 50 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 1 44 45 1 44 45 1 44 45 46 47 48 46 47 48 46 47 48 19 51 52 19 51 52 19 51 52 179.9995 59.83 -59.6907 179.9984 60.0557 -58.9812 178.8837 56.6743 -58.5398 56.9352 -65.2742 179.5116 -59.0844 178.7062 63.4921 179.0197 57.7208 -59.6132 -59.2251 179.476 62.142 57.3249 -63.974 178.692 -177.583 -55.9478 60.2144 -55.4482 66.187 -177.6508 59.7891 -178.5757 -62.4135 179.4652 -58.8705 57.5849 -59.2155 62.4487 178.9042 58.1252 179.7894 -63.7552 176.7911 -61.0373 55.4597 55.3722 177.5439 -65.9592 -61.1108 61.0609 177.5578 176.9402 -61.0971 55.2201 55.2126 177.1754 -66.5074 -60.945 61.0178 177.335 -176.1446 61.3011 -53.9598 61.5698 -60.9845 -176.2454 -54.6441 -177.1985 67.5406 177.1425 -60.7009 55.6888 55.3996 177.5561 -66.0542 -60.9709 61.1857 177.5754 -177.8211 -55.9557 60.0265 -55.4331 66.4323 -177.5855 59.7868 -178.3478 -62.3655 -176.4784 60.9508 -54.3746 61.3344 -61.2365 -176.5618 -55.0522 -177.623 67.0516 -179.7022 -58.5366 59.1032 58.6431 179.8086 -62.5515 -57.8519 63.3137 -179.0465 -178.9763 -59.0027 60.9125 -56.1788 63.7948 -176.29 58.4059 178.3796 -61.7053 -60.2574 60.2746 -179.9933 178.2856 -61.1824 58.5497 61.233 -178.235 -58.5029 60.7058 -59.4725 -177.3708 -179.2284 60.5933 -57.305 -59.9046 179.9171 62.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79899 LenC2= 10593 LenP2D= 32520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.06D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00258 0.00330 0.00335 0.00339 0.00342 0.00343 0.00355 0.00359 0.00366 0.00379 0.00417 0.00447 0.00488 0.00582 0.01397 0.03426 0.03430 0.03439 0.03443 0.03443 0.03447 0.03449 0.03453 0.03490 0.03518 0.03543 0.03599 0.04675 0.04778 0.04791 0.04797 0.04798 0.04799 0.04802 0.04803 0.04807 0.04821 0.04844 0.04880 0.05230 0.05378 0.05473 0.05534 0.05608 0.05766 0.06005 0.06176 0.07778 0.08321 0.08357 0.08427 0.08437 0.08439 0.08452 0.08454 0.08456 0.08459 0.08461 0.08467 0.08477 0.08495 0.11020 0.11184 0.12189 0.12221 0.12271 0.12280 0.12288 0.12292 0.12294 0.12298 0.12301 0.12301 0.12308 0.12320 0.13546 0.13612 0.15912 0.16000 0.16005 0.16113 0.16165 0.20651 0.21249 0.21904 0.21908 0.21909 0.21910 0.21910 0.21913 0.21929 0.21946 0.21988 0.22041 0.22061 0.22941 0.23754 0.25553 0.29144 0.29171 0.29186 0.29202 0.29249 0.29300 0.29356 0.29360 0.29438 0.29568 0.29790 0.30093 0.30566 0.30935 0.33533 0.33857 0.33950 0.33953 0.33963 0.33967 0.33974 0.34000 0.34004 0.34010 0.34013 0.34016 0.34018 0.34019 0.34022 0.34023 0.34031 0.34034 0.34043 0.34045 0.34054 0.34061 0.34077 0.34082 0.34101 0.34107 0.34116 0.34122 0.34183 0.34263 0.34275 0.34300 0.35541 0.36131 0.40151 0.42552 1.22500 RFO step: Lambda=-1.89114910D-08. 1 2 3 0.00150797 0.00000100 0.00000000 0.00000059 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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2.09108 2.08947 2.91286 2.10295 2.10071 2.78431 2.08925 2.09103 1.97138 1.97820 1.90716 1.90617 1.90802 1.90637 1.85379 1.97934 1.90754 1.90576 1.90714 1.90637 1.85347 1.97896 1.90633 1.90724 1.90575 1.90779 1.85360 1.97858 1.90780 1.90634 1.90705 1.90629 1.85361 1.97685 1.90597 1.90719 1.90683 1.90877 1.85422 1.97930 1.90595 1.90744 1.90649 1.90705 1.85338 1.97704 1.90831 1.90728 1.90765 1.90523 1.85432 1.97901 1.90635 1.90755 1.90640 1.90679 1.85354 1.96791 1.90384 1.90535 1.91210 1.91506 1.85619 1.97895 1.90753 1.90848 1.90557 1.90574 1.85336 1.96237 1.92066 1.92135 1.89337 1.89906 1.86414 1.97233 1.90525 1.90472 1.91175 1.91197 1.85406 1.87965 1.91193 1.91748 1.93309 1.93512 1.88669 1.93655 1.93674 1.94749 1.87744 1.88154 1.88127 1.86695 1.93309 1.93727 1.90353 1.93164 1.89139 1.97128 1.89481 1.91473 1.90226 1.89851 1.88011 3.15010 3.15162 3.12471 1.02099 -1.04906 -3.03028 1.18048 -0.92138 -3.13646 1.01428 -1.00630 1.01420 -1.11824 -3.13882 -1.00677 -3.13922 1.12339 3.13004 1.00053 -1.02034 -1.02109 3.13258 1.11170 1.00047 -1.12904 3.13327 3.13187 -1.01931 1.00190 -1.01864 1.11337 3.13458 1.00204 3.13406 -1.12792 -3.13641 -1.00720 1.01419 -1.00658 1.12264 -3.13916 1.01428 -3.13969 -1.11830 -3.13659 -1.00616 1.01437 1.01417 -3.13859 -1.11806 -1.00660 1.12383 -3.13883 3.12852 -1.02257 1.00030 0.99979 3.13189 -1.12843 -1.02296 1.10913 3.13199 3.13449 1.00409 -1.01691 1.00437 -1.12604 3.13615 -1.01625 3.13653 1.11554 -3.13573 -1.00733 1.01422 1.01500 -3.13979 -1.11824 -1.00635 1.12204 -3.13960 -3.13755 -1.00739 1.01457 -1.00717 1.12299 -3.13824 1.01343 -3.13959 -1.11763 3.12744 1.01476 -1.03532 1.00372 -1.10896 3.12414 -1.02797 -3.14065 1.09245 3.13848 -1.01278 1.00665 1.00723 3.13916 -1.12460 -1.01211 1.11982 3.13925 -3.12589 -1.03555 1.05898 -0.99765 1.09269 -3.09596 1.02420 3.11454 -1.07411 -1.04051 1.04574 -3.13909 3.11439 -1.08255 1.01581 1.08725 -3.10969 -1.01133 1.20447 -0.90730 -2.95765 -2.98719 1.18422 -0.86613 -0.90799 -3.01976 1.21307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.006257 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.489240e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 15 17 19 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 47 48 18 49 50 19 51 52 1.4723 1.4584 1.1928 1.5454 1.5452 1.1104 1.1103 1.5452 1.1103 1.1104 1.5454 1.1103 1.1102 1.5454 1.1104 1.1103 1.545 1.1103 1.1104 1.5454 1.1104 1.1103 1.5454 1.1099 1.1099 1.5455 1.1104 1.1104 1.5458 1.1102 1.1104 1.5458 1.1104 1.1104 1.5306 1.1069 1.1071 1.5442 1.1094 1.1093 1.1134 1.1141 1.1066 1.1066 1.1057 1.5414 1.1128 1.1117 1.4734 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 1 1 1 13 13 44 14 14 14 46 46 47 1 1 1 18 18 49 17 17 17 19 19 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 13 44 45 44 45 45 46 47 48 47 48 48 18 49 50 49 50 50 19 51 52 51 52 52 112.9465 113.3338 109.2738 109.2187 109.3246 109.2275 106.2156 113.417 109.2938 109.1886 109.2684 109.2248 106.1946 113.3893 109.2237 109.2742 109.1896 109.3067 106.2063 113.3553 109.3129 109.2264 109.2684 109.2245 106.2042 113.2593 109.205 109.2746 109.2551 109.365 106.2414 113.4074 109.202 109.2871 109.2325 109.2677 106.191 113.2811 109.3363 109.2765 109.2992 109.161 106.2451 113.3876 109.2274 109.2955 109.2279 109.2522 106.1988 112.7452 109.0846 109.1708 109.5564 109.727 106.3521 113.3861 109.294 109.3468 109.18 109.1923 106.1896 112.4419 110.0435 110.0833 108.4826 108.8112 106.8015 113.0036 109.1655 109.1341 109.5322 109.5467 106.2323 107.6923 109.545 109.8603 110.7583 110.8769 108.1043 110.9564 110.9671 111.5831 107.5712 107.8037 107.7872 106.9624 110.7571 110.9962 109.0685 110.6788 108.3692 112.9494 108.5606 109.7087 108.9903 108.7766 107.721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A98 2 19 18 3 -1 180.4877 -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 17 17 17 15 15 15 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 1 1 1 49 49 49 50 50 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 15 15 15 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 13 44 45 18 49 50 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 1 44 45 1 44 45 1 44 45 46 47 48 46 47 48 46 47 48 19 51 52 19 51 52 19 51 179.0633 58.5318 -60.0774 -173.6848 67.5731 -52.8539 -179.6822 58.1348 -57.632 58.1342 -64.0488 -179.8156 -57.6635 -179.8464 64.3867 179.3496 57.338 -58.4514 -58.4951 179.4934 63.7039 57.3357 -64.6758 179.5347 179.4641 -58.3811 57.429 -58.3388 63.816 179.6261 57.4341 179.5889 -64.601 -179.6524 -57.6588 58.1625 -57.6219 64.3717 -179.807 58.1668 -179.8397 -64.0184 -179.7176 -57.6545 58.1118 58.1028 -179.834 -64.0678 -57.6814 64.3817 -179.852 179.276 -58.5635 57.3365 57.3105 179.471 -64.629 -58.5892 63.5713 179.4713 179.5929 57.5306 -58.2638 57.5468 -64.5155 179.69 -58.2257 179.712 63.9176 -179.6472 -57.7014 58.1279 58.1716 -179.8825 -64.0533 -57.6433 64.3026 -179.8682 -179.766 -57.7179 58.1314 -57.704 64.3442 -179.8066 58.0666 -179.8852 -64.036 179.2011 58.1508 -59.301 57.5219 -63.5284 179.0198 -58.8875 -179.9378 62.6104 179.8018 -58.0515 57.6591 57.6902 179.8369 -64.4525 -58.0096 64.1371 179.8477 -179.0826 -59.3176 60.6979 -57.1419 62.623 -177.3615 58.6968 178.4617 -61.5228 -59.6139 59.9216 -179.8529 178.4451 -62.0194 58.2061 62.2973 -178.1672 -57.9417 69.0297 -51.9641 -169.4379 -171.1376 67.8686 -49.6052 -52.0029 -172.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,18,19,15,17,2,1/CRV:15.2,18.1/rA:52ON1CCCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s1;s17;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3232326 0.0426515 0.0422113 -9.93959 -9.88756 -9.88611 -9.88239 -9.88057 -9.87955 -9.87921 -9.87825 -9.87741 -9.87705 -9.87681 -9.87640 -9.87589 -9.87098 -0.96693 -0.84357 -0.74686 -0.73605 -0.72814 -0.71536 -0.69784 -0.67422 -0.64840 -0.62058 -0.59571 -0.57559 -0.55047 -0.52727 -0.51731 -0.51296 -0.50740 -0.50486 -0.48162 -0.46445 -0.44048 -0.43121 -0.42334 -0.41775 -0.40883 -0.40222 -0.39013 -0.38165 -0.37521 -0.37351 -0.36878 -0.35809 -0.35299 -0.34703 -0.33837 -0.32996 -0.31807 -0.31527 -0.30892 -0.29847 -0.29678 -0.29333 -0.29215 -0.29025 -0.28451 -0.28262 -0.27840 -0.27729 -0.27599 -0.27370 -0.27055 -0.26981 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-0.00082 -0.00158 -0.04924 -0.04722 0.01486 -0.01388 0.01670 -0.02043 0.08742 0.13199 0.04274 0.00263 0.04109 -0.01653 0.00816 -0.01064 -0.02031 -0.03951 0.00248 0.00362 -0.02116 0.02989 -0.00021 -0.00156 -0.02224 -0.05690 -0.01669 -0.07837 -0.01411 -0.00835 0.05200 -0.03122 -0.01101 -0.00436 0.02612 0.01135 0.00698 0.00127 0.00690 -0.00539 -0.23723 0.57713 -0.30228 -0.61113 0.04716 0.03404 -0.02977 -0.01631 0.01908 0.06130 -0.05662 0.11203 -0.02209 -0.78147 0.00425 0.27990 0.11085 0.48418 0.73970 0.78710 0.31386 -0.03344 0.83364 -0.50282 0.09087 0.23205 -0.53736 0.07205 -0.14578 0.06972 0.05281 0.06758 -0.40523 0.51714 0.03320 -0.09928 -0.04522 0.40242 -0.04545 -0.08477 -0.13769 0.04210 -0.38107 0.27283 -0.34192 -0.19810 0.32139 -0.01168 0.08264 -0.02050 0.01911 0.00904 -0.12567 0.11530 -0.05493 0.13029 -0.17459 0.06283 -0.08391 0.02291 0.09660 -0.06940 0.56428 -0.25408 -0.07512 -0.27587 -0.21699 -0.14103 0.21182 -0.06054 -0.22160 0.67342 -0.07024 -0.26815 -0.36655 -0.04039 0.38493 -0.60870 -1.47179 -0.29556 -0.51814 0.34358 -0.07110 0.46887 0.11655 -0.10753 0.35903 -0.03023 0.22790 -0.52702 -0.20170 -0.02198 0.09785 -0.17266 -0.30194 0.09790 0.16935 0.01118 0.12728 -0.10753 -0.22067 -0.49464 -0.75913 -0.33318 0.26691 -0.56593 -0.35833 0.13202 0.12866 0.10206 -0.42250 -1.67502 -0.00579 0.55515 -0.53699 -0.87857 -0.02616 -0.44891 0.17106 0.20590 0.01541 0.06569 -0.02629 -0.01230 -0.00421 -0.00784 -0.10339 -0.03143 0.09939 -0.03315 -0.07055 -1.45214 -0.14604 -0.56636 0.85957 -2.17408 -0.16262 0.34379 -0.22676 0.14640 0.12820 -0.15280 0.04217 -0.05041 -0.05415 0.07600 -0.01388 0.06738 0.14078 0.27467 -0.27096 -0.28743 -0.60847 0.66680 0.28551 0.47043 -0.02092 0.36760 -0.14897 -0.12237 -0.03963 0.12477 -0.11867 0.04123 0.03560 0.03931 0.00164 0.00953 0.01530 -0.04246 -0.07491 -0.01948 0.00581 -0.00030 0.00451 -0.00562 -0.00072 0.00154 0.00081 -0.02486 0.00956 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.0212 -4.8560 -0.5855 4.9967 -132.8283 -127.8584 -119.3000 -40.7838 -8.2458 -0.5347 -6.1661 -1.1962 7.3622 -40.7838 -8.2458 -0.5347 77.4085 -12.6457 -1.3052 -21.5083 -362.7023 -79.8063 39.5664 1.8877 -6.0675 -24.6338 -33237.0065 -670.9913 -274.3977 -2914.2263 -988.3666 -90.5020 10.8287 -19.8593 5.5279 -6079.1202 -5344.4017 -160.1884 -118.0415 -63.0854 23.8880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,18,19,15,17,2,1/CRV:15.2,18.1/rA:52ON1CCCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s1;s17;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9769859 0.0421184 0.0416077 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= 222 223 223 223 224 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79899 LenC2= 10544 LenP2D= 32259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.09D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 223 223 224 224 224 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -795.929182904655 -796.073113451301 -0.143930546645 -796.339486049044 -0.266372597743 -795.491093397238 0.848392651806 -796.324147694406 -0.833054297168 -796.438212371483 -0.114064677077 -796.438337418694 -0.000125047211 -796.438473219900 -0.000135801206 -796.438486761171 -0.000013541271 -796.438730079294 -0.000243318123 -796.438730137980 -0.000000058686 -796.438730129248 0.000000008732 -796.438730213948 -0.000000084700 -796.438730219385 -0.000000005437 -796.438730219502 -0.000000000116 -796.438730219517 -0.000000000015 -796.438730220 16 7.931448888583e+02 -4.337214154953e+03 1.504114165711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01752388e-01 -1.91050482e+00 -2.30365455e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005603461 0.022804844 -0.016159895 0.005696227 0.066306377 0.027996610 -0.006467621 0.002125275 -0.000350283 -0.000244969 0.002419104 -0.001417092 -0.000768036 -0.005554390 0.003222647 0.003684477 -0.000555292 -0.000117893 0.004299281 0.003870270 -0.001353431 -0.003110436 -0.000273207 -0.001316507 0.000298632 -0.001376365 0.001612929 0.000153655 -0.002290043 0.001816163 0.001618521 -0.001138250 -0.001302011 0.007204273 -0.000839685 0.002151951 -0.000202320 0.004495337 -0.002816744 0.003163648 0.002566380 -0.001832300 -0.020343344 0.001647766 0.002617005 -0.005820626 -0.001531915 0.000710640 0.008087630 -0.005363483 0.003227735 -0.001423419 0.007660597 -0.000411768 -0.002605806 -0.063695683 -0.027407847 0.000077344 -0.008074542 -0.002563638 0.001073190 -0.002158237 0.008176099 -0.000302057 0.002241466 -0.008272453 0.000663948 0.008201697 0.002557833 0.000502472 0.007782420 0.002356314 -0.000157725 0.001943336 -0.008087312 -0.001055092 -0.008296769 -0.002489151 -0.000516491 -0.002162687 0.008360116 -0.000360431 -0.001685777 0.008037080 -0.001057509 -0.007834071 -0.002392440 0.000491755 0.008120334 0.002590635 0.000947250 0.002355338 -0.008401046 0.000625846 0.001413379 -0.008057758 0.000287829 0.007995801 0.001846734 -0.000866437 -0.001964343 0.008383270 0.000516501 -0.008224876 -0.002287170 -0.000731080 -0.001162975 0.008346005 -0.001406676 -0.008795011 -0.001674698 -0.000980236 0.008312461 0.001954394 -0.000554708 0.001538128 -0.008267207 0.002267221 0.005553560 0.003417043 0.000412454 -0.000743362 -0.006913011 0.001050573 -0.008100951 -0.001504974 0.000808437 -0.001792319 0.007908861 -0.000411934 -0.003320427 0.012008030 -0.001889223 -0.012405539 -0.002488460 -0.000837568 0.007079976 0.001750673 -0.000534629 0.001227799 -0.007147576 -0.007968676 -0.001622408 0.000789650 0.002766175 -0.011536925 -0.002974803 0.003133149 -0.003114941 0.010252433 -0.000587556 0.000618239 -0.005939561 0.005770660 -0.002665408 0.001856180 0.066306377 0.009564643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.450358457789 -796.450371442306 -0.000012984518 -796.450371520168 -0.000000077862 -796.450371544870 -0.000000024702 -796.450371556257 -0.000000011387 -796.450371556708 -0.000000000451 -796.450371556731 -0.000000000023 -796.450371556748 -0.000000000017 -796.450371557 8 7.919916970993e+02 -4.308587708824e+03 1.490568447677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769622 -14.009033 -9.966131 -9.950075 -9.945778 -9.945675 -9.893660 -9.892178 -9.888004 -9.886026 -9.884523 -9.884315 -9.883542 -9.882769 -9.882439 -9.882119 -9.881940 -9.881742 -9.876450 -0.941520 -0.831811 -0.740189 -0.730186 -0.722685 -0.709941 -0.692071 -0.669667 -0.643694 -0.616155 -0.592884 -0.573103 -0.547354 -0.525658 -0.515210 -0.510531 -0.505034 -0.503353 -0.476216 -0.456953 -0.435785 -0.425727 -0.417132 -0.409932 -0.401779 -0.396410 -0.385274 -0.378505 -0.372634 -0.370904 -0.365757 -0.355834 -0.350867 -0.344612 -0.335896 -0.329411 -0.315334 -0.313340 -0.309469 -0.298011 -0.296007 -0.294919 -0.288616 -0.285569 -0.284638 -0.283728 -0.277257 -0.276919 -0.276071 -0.272711 -0.271981 -0.271380 -0.268881 -0.267825 -0.246868 -0.213780 -0.010747 -0.003551 0.050250 0.068397 0.080596 0.084887 0.087422 0.088346 0.092905 0.094355 0.101167 0.111622 0.114620 0.122662 0.126380 0.132716 0.136222 0.141246 0.146072 0.147622 0.150772 0.151191 0.157139 0.161165 0.161561 0.164137 0.170662 0.173819 0.177484 0.178823 0.181577 0.182934 0.187935 0.190812 0.192289 0.194171 0.198672 0.199058 0.201298 0.203114 0.203563 0.206069 0.217800 0.219686 0.221226 0.233784 0.234519 0.239100 0.241504 0.248893 0.251155 0.258655 0.264996 0.276831 0.278572 0.281877 0.286408 0.296366 0.304387 0.308252 0.310320 0.311704 0.312275 0.315554 0.320079 0.322548 0.326951 0.335435 0.342325 0.346009 0.348434 0.354287 0.364718 0.366025 0.372105 0.387822 0.389672 0.392003 0.396840 0.407827 0.421168 0.425840 0.439383 0.452770 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2.885747 2.785099 2.800839 2.825892 2.851381 5.089183 57.413560 57.415639 57.411374 57.403010 57.414790 57.414935 57.412574 57.403467 57.391411 57.402188 57.396065 57.387602 57.380373 57.376590 57.373859 57.373472 57.371691 80.061634 105.846735 7.919916970993D+02 PT3426.800S Wed Aug 9 22:15:25 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85944 0.93939 0.90121 0.95517 1.19707 1.30043 0.12533 0.39413 0.43721 1.16036 0.82966 0.94878 0.72284 0.83024 1.04723 0.86601 0.21638 0.16554 0.20699 1.17427 0.81419 0.72491 0.60379 0.86663 0.89316 0.91292 0.04875 0.16062 0.19850 1.17427 0.81419 0.72469 0.60416 0.86602 0.89315 0.91272 0.04683 0.16311 0.19482 1.17426 0.81419 0.72525 0.60343 0.86665 0.89428 0.91331 0.04951 0.15914 0.20026 1.17427 0.81419 0.72518 0.60296 0.86606 0.89403 0.91299 0.04809 0.15916 0.19769 1.17427 0.81419 0.72491 0.60399 0.86675 0.89360 0.91227 0.04706 0.16185 0.19506 1.17427 0.81419 0.72525 0.60273 0.86601 0.89333 0.91393 0.04688 0.16045 0.19468 1.17426 0.81419 0.72503 0.60557 0.86448 0.89682 0.91182 0.04511 0.16258 0.19330 1.17427 0.81419 0.72520 0.60227 0.86657 0.89400 0.91135 0.04302 0.16115 0.18715 1.17426 0.81422 0.72430 0.60372 0.86501 0.89931 0.91152 0.05829 0.15852 0.18127 1.17427 0.81421 0.72638 0.59695 0.86637 0.89539 0.90983 0.03840 0.15830 0.18272 1.17424 0.81419 0.72560 0.60576 0.86032 0.90279 0.92254 0.05600 0.15691 0.18872 1.17426 0.81426 0.72645 0.58785 0.86317 0.89856 0.91302 0.04861 0.15691 0.18487 1.17435 0.81413 0.74700 0.58827 0.78914 0.89750 0.93074 0.01670 0.14671 0.18114 1.17422 0.81433 0.72686 0.66884 0.89489 0.91059 0.91673 0.17130 0.20454 0.21891 1.17434 0.81420 0.74769 0.58383 0.77334 0.89190 0.95387 -0.00616 0.11737 0.16642 1.17419 0.81421 0.72972 0.63582 0.92828 0.84650 0.94255 0.11947 0.08601 0.17398 1.17462 0.81383 0.78379 0.31394 0.79061 0.92894 0.81160 0.20402 0.12354 0.19391 0.51945 0.28210 0.51944 0.28110 0.51934 0.28586 0.51947 0.28182 0.51916 0.27741 0.51931 0.27865 0.51921 0.28610 0.51940 0.28086 0.51932 0.28138 0.51953 0.28055 0.51933 0.28066 0.51908 0.28768 0.51908 0.28068 0.51895 0.27799 0.51923 0.28787 0.51922 0.28922 0.51906 0.28134 0.51914 0.29131 0.51892 0.28965 0.51892 0.28930 0.51556 0.26317 0.51634 0.27183 0.51946 0.28062 0.51938 0.27981 0.52257 0.28419 0.52302 0.28893 0.51563 0.27222 0.51560 0.27250 0.51626 0.26648 0.52154 0.27748 0.51985 0.28208 0.50638 0.23293 0.50774 0.25055 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.241663 0.005961 -0.397734 -0.393926 -0.400289 -0.394631 -0.393952 -0.391722 -0.393175 -0.379181 -0.390414 -0.362820 -0.407052 -0.367969 -0.285674 -0.701207 -0.216799 -0.450716 -0.138788 0.198452 0.199454 0.194795 0.198703 0.203422 0.202037 0.194693 0.199741 0.199300 0.199920 0.200008 0.193240 0.200236 0.203066 0.192902 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13240 0.85936 0.94499 0.91809 0.93485 1.19733 1.27694 0.14930 0.41370 0.44119 1.16044 0.82963 0.95364 0.74673 0.82343 1.00394 0.88218 0.22855 0.17969 0.21367 1.17431 0.81421 0.72341 0.61912 0.85947 0.88911 0.90229 0.05049 0.16509 0.18887 1.17431 0.81421 0.72344 0.61912 0.85941 0.88922 0.90232 0.05019 0.16416 0.18925 1.17431 0.81421 0.72345 0.61935 0.85906 0.88971 0.90249 0.04979 0.16420 0.18899 1.17431 0.81421 0.72351 0.61874 0.85963 0.88889 0.90228 0.05055 0.16435 0.18852 1.17431 0.81421 0.72332 0.61970 0.85932 0.88943 0.90240 0.04990 0.16503 0.18718 1.17431 0.81421 0.72357 0.61852 0.85943 0.88897 0.90234 0.04945 0.16350 0.18750 1.17431 0.81421 0.72372 0.61949 0.85718 0.89094 0.90371 0.04606 0.16287 0.18801 1.17431 0.81422 0.72386 0.61772 0.85985 0.88874 0.90225 0.04812 0.16084 0.18301 1.17430 0.81424 0.72271 0.62070 0.85675 0.89154 0.90435 0.06182 0.15940 0.17423 1.17432 0.81423 0.72488 0.61174 0.85885 0.88830 0.90187 0.04006 0.15852 0.18041 1.17427 0.81421 0.72505 0.61690 0.85208 0.90060 0.91506 0.05266 0.15943 0.18717 1.17431 0.81428 0.72449 0.60695 0.85341 0.89052 0.90457 0.05096 0.15635 0.18100 1.17444 0.81415 0.74541 0.61211 0.77126 0.88547 0.91808 0.02180 0.14885 0.18087 1.17427 0.81436 0.72499 0.68409 0.88635 0.90097 0.91097 0.17360 0.20354 0.22351 1.17442 0.81423 0.74623 0.60729 0.74840 0.89150 0.94054 0.00323 0.12071 0.16734 1.17423 0.81422 0.72914 0.64159 0.92589 0.84463 0.92909 0.12853 0.07903 0.17003 1.17468 0.81387 0.78926 0.32253 0.77669 0.90425 0.81566 0.21255 0.12489 0.18599 0.51395 0.29245 0.51391 0.29281 0.51392 0.29218 0.51384 0.29262 0.51379 0.29159 0.51391 0.29157 0.51390 0.29309 0.51388 0.29355 0.51382 0.29288 0.51389 0.29293 0.51375 0.29453 0.51382 0.29402 0.51376 0.29042 0.51356 0.28891 0.51367 0.29734 0.51368 0.29696 0.51349 0.29535 0.51363 0.29667 0.51351 0.29898 0.51356 0.29870 0.51135 0.27012 0.51210 0.27620 0.51420 0.29117 0.51420 0.29115 0.51492 0.29132 0.51508 0.29820 0.51094 0.27934 0.51096 0.27942 0.51143 0.27375 0.51398 0.28561 0.51267 0.28981 0.50133 0.23436 0.50328 0.26041 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268161 -0.021883 -0.386374 -0.385623 -0.385560 -0.384992 -0.384801 -0.381802 -0.380497 -0.372928 -0.380039 -0.353184 -0.397440 -0.356838 -0.272439 -0.696653 -0.213906 -0.436386 -0.120369 0.193603 0.193279 0.193894 0.193541 0.194625 0.194516 0.193006 0.192566 0.193306 0.193173 0.191723 0.192163 0.195822 0.197522 0.188990 0.189360 0.191159 0.189693 0.187509 0.187738 0.218528 0.211701 0.194640 0.194652 0.193757 0.186719 0.209723 0.209622 0.214820 0.200403 0.197518 0.264307 0.236302 0.00000 -3.39646778e-01 -1.85843567e+00 -3.76843215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8633 -4.7237 -0.9578 4.8965 -129.9462 -129.0198 -121.3739 -39.2658 -11.2369 -3.1029 -3.1662 -2.2399 5.4061 -39.2658 -11.2369 -3.1029 127.1814 -19.6529 -10.3886 -31.0787 -346.1205 -117.1049 26.6851 -2.5311 -14.2761 -44.8096 -33097.5969 -758.3100 -306.6251 -2778.3037 -1317.1900 -155.6116 -34.3291 -123.1998 -28.1402 -6254.2239 -5562.2699 -188.7295 -321.7694 -143.8826 -14.3348 0 -796.4503716 4.683E-9 7.739E-6 -2.3540286,-1.6652761,4.0193047,-29.1931729,-8.3543931,-2.3069384 C01 [X(C17H33N1O1)] -0.3396468 -1.8584357 -0.3768432 @ 0.000016105 -0.000036870 0.000008957 0.000001294 -0.000016668 -0.000007453 0.000006168 0.000006903 -0.000006761 0.000000846 0.000008450 -0.000002478 0.000001704 -0.000022756 0.000011473 0.000001621 0.000007249 -0.000001910 0.000000724 0.000012654 -0.000011486 0.000001507 -0.000002062 0.000007224 -0.000013901 -0.000008416 0.000002814 -0.000003322 -0.000006291 0.000006628 0.000003213 0.000000480 -0.000002430 0.000000745 -0.000000612 0.000003215 -0.000005731 0.000016626 -0.000013500 -0.000017596 0.000016645 -0.000008913 0.000007401 0.000014023 -0.000007449 0.000000511 -0.000008118 0.000010600 -0.000030374 0.000021978 -0.000010297 0.000002168 -0.000009077 -0.000015499 -0.000001920 0.000013725 -0.000000007 -0.000000355 0.000002532 0.000000735 -0.000001669 0.000000630 -0.000001522 0.000002896 -0.000000236 0.000012754 -0.000003376 -0.000008254 -0.000002656 -0.000002650 -0.000000464 -0.000001935 0.000002796 0.000007437 0.000001002 0.000001065 0.000006041 -0.000001993 0.000000566 -0.000000564 0.000000646 0.000003060 -0.000000380 -0.000003232 -0.000002567 -0.000000951 0.000003013 0.000000625 -0.000001627 -0.000000327 -0.000003094 -0.000000311 0.000009515 0.000000490 0.000000708 0.000004230 0.000001304 -0.000004517 -0.000004083 0.000002971 0.000002848 -0.000004970 -0.000000543 0.000010360 0.000002604 -0.000000287 -0.000000090 -0.000004194 -0.000000880 0.000004276 -0.000003177 0.000002295 -0.000003934 0.000003054 -0.000002959 0.000003700 0.000009030 0.000000588 -0.000015391 0.000000055 0.000004062 -0.000007335 0.000009967 0.000005321 0.000001025 0.000007797 0.000002968 0.000000620 0.000002614 0.000001332 -0.000006302 -0.000004732 -0.000003209 -0.000000952 -0.000000546 0.000000710 -0.000000266 0.000002036 0.000001575 0.000005717 0.000008275 0.000008271 0.000005539 0.000002379 0.000002307 0.000003023 -0.000006147 0.000002528 -0.000002571 -0.000009634 0.000001116 -0.000003473 0.000007046 0.000001583 -0.000004701 -0.000000335 234.18799999999987 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,18,19,15,17,2,1/CRV:15.2,18.1/rA:52ON1CCCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s1;s17;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000110472 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H33NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,18,19,15,17,2,1/CRV:15.2,18.1/rA:52ON1CCCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s1;s17;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16858.inp" -scrdir="/scratch/" chk=000110472-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 000110472 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000057 0.000024 0.079060 0.023990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.652259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.5771526012 256 588 256 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H33NO 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 0 234.18799999999987 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,18,19,15,17,2,1/CRV:15.2,18.1/rA:52ON1CCCCCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s1;s17;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9769859 0.0421184 0.0416077 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= 16290 NPrTT= 79899 LenC2= 10544 LenP2D= 32259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.09D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 222 223 223 224 224 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -795.973889056006 -796.096586910257 -0.122697854251 -796.325760594051 -0.229173683794 -795.230869115578 1.094891478474 -796.297199566113 -1.066330450536 -796.449969121990 -0.152769555877 -796.450068492403 -0.000099370413 -796.450345738950 -0.000277246547 -796.450370350812 -0.000024611862 -796.450365278428 0.000005072383 -796.450364993704 0.000000284724 -796.450365354879 -0.000000361175 -796.450365376142 -0.000000021264 -796.450365380692 -0.000000004550 -796.450365380794 -0.000000000102 -796.450365381 15 7.919917433014e+02 -4.308587660769e+03 1.490568399486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797330. IVT= 220306 IEndB= 220306 NGot= 2818572288 MDV= 2277262127 LenX= 2277262127 LenY= 2277196150 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549592257. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.78D+02 4.07D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.03D+02 3.68D+00. 156 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 7.22D-01 1.14D-01. 154 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.14D-04 1.17D-03. 57 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.40D-08 3.95D-05. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.15D-12 1.12D-07. 1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.84D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 683 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.078 -0.296 172.785 0.121 -2.118 155.318 283.619 -1.869 310.177 0.387 -18.101 273.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2593.400S Wed Aug 9 22:19:20 2017 -18.76963 -14.00903 -9.96613 -9.95007 -9.94578 -9.94567 -9.89366 -9.89218 -9.88801 -9.88603 -9.88452 -9.88431 -9.88354 -9.88277 -9.88244 -9.88212 -9.88194 -9.88174 -9.87645 -0.94152 -0.83181 -0.74019 -0.73019 -0.72268 -0.70994 -0.69207 -0.66967 -0.64369 -0.61616 -0.59288 -0.57310 -0.54735 -0.52566 -0.51521 -0.51053 -0.50503 -0.50335 -0.47622 -0.45695 -0.43579 -0.42573 -0.41713 -0.40993 -0.40178 -0.39641 -0.38527 -0.37850 -0.37263 -0.37090 -0.36576 -0.35583 -0.35087 -0.34461 -0.33590 -0.32941 -0.31533 -0.31334 -0.30947 -0.29801 -0.29601 -0.29492 -0.28862 -0.28557 -0.28464 -0.28373 -0.27726 -0.27692 -0.27607 -0.27271 -0.27198 -0.27138 -0.26888 -0.26783 -0.24687 -0.21378 -0.01075 -0.00355 0.05025 0.06839 0.08059 0.08489 0.08742 0.08835 0.09291 0.09435 0.10117 0.11162 0.11462 0.12266 0.12638 0.13272 0.13622 0.14125 0.14607 0.14762 0.15077 0.15119 0.15714 0.16116 0.16156 0.16413 0.17066 0.17382 0.17748 0.17882 0.18158 0.18293 0.18793 0.19081 0.19229 0.19417 0.19867 0.19906 0.20130 0.20311 0.20356 0.20607 0.21780 0.21969 0.22123 0.23378 0.23452 0.23910 0.24150 0.24889 0.25115 0.25866 0.26500 0.27681 0.27856 0.28188 0.28639 0.29636 0.30438 0.30825 0.31032 0.31170 0.31227 0.31556 0.32008 0.32254 0.32695 0.33543 0.34232 0.34600 0.34844 0.35429 0.36472 0.36602 0.37210 0.38783 0.38967 0.39200 0.39684 0.40782 0.42117 0.42585 0.43938 0.45277 0.46522 0.46753 0.46979 0.47463 0.48658 0.49738 0.50218 0.50799 0.51007 0.51565 0.52532 0.53134 0.54207 0.54780 0.55679 0.56161 0.58149 0.62062 0.62804 0.64689 0.64904 0.72830 0.76880 0.81949 0.83446 0.84526 0.85119 0.85697 0.87609 0.89369 0.90501 0.91646 0.92759 0.94186 0.95271 0.95852 0.96355 0.97753 0.98071 0.98828 0.98934 1.00552 1.00627 1.02144 1.02853 1.02859 1.05621 1.06499 1.08554 1.08927 1.09388 1.10341 1.10642 1.11391 1.12654 1.13296 1.15291 1.15740 1.16196 1.17354 1.17687 1.18302 1.18383 1.18566 1.18778 1.19495 1.21623 1.22652 1.25425 1.28465 1.32036 1.33170 1.35358 1.38440 1.44578 1.51188 1.57569 1.74698 22.42861 22.48026 22.51238 22.53407 22.55065 22.57226 22.59251 22.61135 22.61894 22.63390 22.65054 22.66432 22.67526 22.68475 22.69296 22.69611 22.69714 31.48750 41.52824 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268119 -0.021904 -0.386354 -0.385605 -0.385557 -0.384966 -0.384791 -0.381772 -0.380510 -0.372903 -0.380037 -0.353148 -0.397457 -0.356809 -0.272503 -0.696663 -0.213984 -0.436369 -0.120335 0.193596 0.193268 0.193882 0.193533 0.194623 0.194511 0.192996 0.192551 0.193302 0.193171 0.191711 0.192146 0.195825 0.197528 0.188973 0.189349 0.191159 0.189694 0.187495 0.187720 0.218539 0.211718 0.194629 0.194640 0.193790 0.186729 0.209724 0.209620 0.214822 0.200386 0.197537 0.264312 0.236307 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 O N C C C C C C C C C C C C C C C C C -0.268119 -0.021904 0.000510 0.001811 0.003577 0.000581 0.001681 0.002085 0.012843 0.005419 0.000815 0.022067 0.032800 0.032460 0.108015 -0.062497 0.183939 0.064250 -0.120335 0.00000 3.27376946e-01 -1.88897389e+00 1.89457730e-01 2.56078110e+02 -2.96447454e-01 1.72784549e+02 1.21410303e-01 -2.11769356e+00 1.55318189e+02 -18.8207 -0.0021 0.0005 0.0010 0.0602 2.7442 9.8925 16.4691 19.7267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1206 16.3914 18.7851 24.7626 36.2860 46.4023 50.2349 61.2369 73.5269 86.6685 94.1817 100.8812 113.0220 125.4830 131.1576 136.2125 145.6361 147.4056 151.7895 159.0899 202.0653 219.2999 237.6105 253.6469 279.8536 336.5083 363.9971 374.3207 402.8532 444.4297 463.5610 496.2574 507.3025 579.1978 718.6257 719.8681 722.9348 730.0311 743.5034 764.9500 791.6771 817.8622 828.6832 832.4388 872.4757 887.9680 917.3011 961.7365 963.1859 975.8954 987.9254 1001.9149 1003.9859 1018.7849 1029.1378 1033.1003 1040.7093 1050.5836 1063.5096 1069.1736 1077.1242 1080.0984 1081.4274 1082.5293 1084.5544 1103.5284 1125.4399 1150.8181 1179.9145 1191.6514 1196.7000 1198.9445 1217.1643 1224.0304 1238.8877 1241.1594 1249.0934 1259.3852 1271.0548 1273.6214 1276.3528 1280.6571 1284.0007 1290.8858 1291.8665 1293.4921 1297.4568 1298.2926 1314.7065 1326.6168 1332.3420 1344.0210 1351.1068 1353.0357 1355.4395 1357.2524 1358.8329 1388.6399 1402.7728 1432.1635 1458.5204 1458.5914 1461.2139 1461.5353 1463.6746 1465.5043 1468.0838 1470.1311 1473.6124 1477.3993 1477.9745 1481.1508 1484.4978 1487.0579 1488.5969 1493.0609 2205.3358 2910.7403 2929.4924 2947.8608 2947.9706 2949.0775 2949.9403 2950.8108 2952.3012 2953.6479 2957.4435 2961.4959 2961.4980 2964.9986 2967.5787 2971.2042 2980.2619 2980.5465 2982.7194 2985.8121 2989.9367 2992.3305 2995.1537 3001.8057 3010.3431 3010.9219 3020.3955 3029.2388 3036.9312 3042.5815 3059.3080 3067.7565 3068.4524 3070.0265 2.7762 4.5303 3.0416 3.0531 3.6993 2.0150 3.2343 3.1197 1.8229 2.8963 3.2362 1.9792 2.5723 2.3300 3.2436 2.5044 2.5474 3.2210 2.0628 2.1249 2.9690 3.2952 1.1080 4.3284 3.4327 3.4084 3.4764 3.5190 3.4950 3.4216 3.2755 3.0965 3.0261 3.3687 1.0580 1.0638 1.0742 1.0907 1.1127 1.1403 1.1742 2.7631 1.7130 1.6812 1.2229 1.9028 1.2169 1.1951 4.1585 5.3304 4.5911 1.1919 3.4509 3.3211 2.6150 1.0842 3.2259 2.6144 2.8888 2.9018 2.4512 2.1841 2.3509 2.3867 2.8995 2.6350 3.2372 1.3926 1.8884 1.2016 1.4884 1.2770 1.4593 1.2984 1.3454 1.2027 1.2920 1.2856 1.2903 1.1482 1.0397 1.1064 1.0617 1.1308 1.0858 1.2983 1.1039 1.1228 1.3284 1.4196 1.3584 1.3615 1.4996 1.6800 1.6569 1.6057 1.6301 1.2169 1.4357 1.0903 1.0744 1.0742 1.0707 1.0724 1.0658 1.0774 1.0757 1.0848 1.0861 1.0859 1.0432 1.0882 1.0902 1.0924 1.0936 1.0869 12.4373 1.0549 1.0558 1.0584 1.0585 1.0588 1.0589 1.0593 1.0590 1.0595 1.0593 1.1055 1.0591 1.0584 1.0585 1.0365 1.1037 1.0960 1.0966 1.0977 1.0986 1.0603 1.1004 1.1027 1.0618 1.1041 1.1049 1.1051 1.1049 1.1045 1.1044 1.1007 1.1006 1.0993 0.0002 0.0007 0.0006 0.0011 0.0029 0.0026 0.0048 0.0069 0.0058 0.0128 0.0169 0.0119 0.0194 0.0216 0.0329 0.0274 0.0318 0.0412 0.0280 0.0317 0.0714 0.0934 0.0369 0.1641 0.1584 0.2274 0.2714 0.2905 0.3342 0.3982 0.4147 0.4493 0.4588 0.6658 0.3219 0.3248 0.3308 0.3425 0.3624 0.3931 0.4336 1.0890 0.6931 0.6864 0.5485 0.8840 0.6033 0.6513 2.2731 2.9910 2.6401 0.7049 2.0495 2.0310 1.6318 0.6818 2.0586 1.7001 1.9251 1.9544 1.6755 1.5012 1.6199 1.6479 2.0094 1.8906 2.4158 1.0866 1.5490 1.0054 1.2558 1.0816 1.2738 1.1462 1.2167 1.0916 1.1877 1.2013 1.2282 1.0974 0.9980 1.0691 1.0313 1.1103 1.0676 1.2798 1.0948 1.1151 1.3528 1.4720 1.4207 1.4490 1.6129 1.8120 1.7935 1.7427 1.7733 1.3825 1.6645 1.3176 1.3466 1.3464 1.3469 1.3497 1.3453 1.3633 1.3659 1.3814 1.3896 1.3964 1.3426 1.4066 1.4156 1.4232 1.4277 1.4276 35.6392 5.2660 5.3386 5.4191 5.4201 5.4254 5.4291 5.4346 5.4383 5.4457 5.4589 5.7125 5.4728 5.4823 5.4921 5.3911 5.7757 5.7364 5.7483 5.7657 5.7865 5.5935 5.8162 5.8543 5.6691 5.8976 5.9390 5.9749 6.0041 6.0244 6.0903 6.1031 6.1054 6.1045 1.1686 1.3042 0.4428 2.2024 1.5045 0.2619 1.0706 0.7795 0.5251 0.7044 1.0400 1.0088 0.2029 2.3466 0.5789 0.6080 3.1197 0.9125 0.0088 0.9406 1.6251 0.3916 0.0026 0.3021 1.0816 1.9464 0.5998 0.0471 2.5188 0.1079 2.6757 0.1128 0.9618 7.0379 19.2690 1.0500 8.3867 0.1583 3.5200 0.0030 1.3333 5.1599 0.1521 0.4635 0.3366 4.7546 0.3881 0.2342 19.3409 0.0843 1.1938 0.5398 1.3290 8.2844 9.9352 1.1116 2.2236 37.0164 20.1905 7.5789 21.0598 13.6849 10.3192 2.5970 63.7431 11.5553 7.2524 1.7158 0.0628 5.3468 5.7151 20.6245 0.1329 0.7049 0.2442 3.6730 0.5981 0.0450 0.2085 0.2171 0.0947 0.1112 0.0531 0.0004 0.3236 0.2102 0.0226 0.0138 1.5525 9.1187 4.9972 15.4745 14.4383 1.5404 1.2777 1.1933 2.6745 11.1301 0.3624 20.0698 0.0119 0.0005 0.0229 0.0140 0.0525 0.1186 1.9589 2.2504 4.6343 0.7241 12.1374 3.2471 0.0014 3.0677 37.2262 12.9410 9.1434 37.7345 94.5545 0.0034 0.0685 0.0931 0.0245 0.3781 8.8727 0.0744 4.1260 49.5412 5.5888 161.1724 229.8699 37.2834 39.3889 0.1156 0.1851 0.4038 1.1201 39.8668 1.3041 0.4016 18.5418 1.0400 0.0107 9.8478 1.2288 310.3355 110.2974 98.4253 7.5238 55.8034 8 7 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 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