Gaussian 09 GINC-KIMIK2033 CBGUSER 000102939 EM64L-G09RevD.01 30-Jul-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 276.2047999999998 0 1 AuxInfo=1/0/N:15,12,10,22,20,21,16,17,7,8,13,14,18,19,6,9,11,5,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,16.3,17.3,21.1/rA:50OO1NNCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s5;s6;s2s4s5;s6;s3;s3;s10;s9;s9;s1s13;s1s14;s16;s17;s20s21;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s4;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16312.inp" -scrdir="/scratch/" chk=000102939.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 000102939 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 18 19 11 8 13 14 11 46 47 6 7 9 11 10 12 23 8 24 25 26 27 16 17 15 28 29 30 31 32 18 33 34 19 35 36 37 38 39 20 40 21 41 42 43 44 45 22 48 22 49 50 1.428 1.4281 1.232 1.4614 1.4697 1.4695 1.379 1.0145 1.0145 1.5986 1.5802 1.5527 1.5656 1.5519 1.542 1.0964 1.539 1.0863 1.0992 1.0944 1.0951 1.3654 1.3653 1.5254 1.0937 1.0932 1.0955 1.0905 1.0956 1.5261 1.0979 1.096 1.526 1.092 1.0976 1.0939 1.0952 1.0944 1.3949 1.0839 1.3948 1.0814 1.0969 1.0947 1.0948 1.097 1.3948 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 13 11 11 46 6 6 6 7 7 9 5 5 5 10 10 12 5 5 5 8 8 24 3 3 3 7 7 26 5 5 16 6 6 6 15 15 28 2 2 4 6 6 6 30 30 31 3 3 3 18 18 33 3 3 3 19 19 35 10 10 10 37 37 38 9 9 20 9 9 21 1 1 1 13 13 42 1 1 1 14 14 44 16 16 22 17 17 22 20 20 21 1 3 3 3 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 10 10 10 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 19 13 14 14 46 47 47 7 9 11 9 11 11 10 12 23 12 23 23 8 24 25 24 25 25 7 26 27 26 27 27 16 17 17 15 28 29 28 29 29 4 5 5 30 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 20 40 40 21 41 41 13 42 43 42 43 43 14 44 45 44 45 45 22 48 48 22 49 49 21 50 50 110.8234 110.7927 110.7985 110.0298 120.7827 122.6627 116.5303 107.4764 109.3301 110.9312 113.5574 104.3213 111.1033 113.9336 113.5504 107.7435 109.5051 107.4213 104.0115 115.4098 108.0181 109.4091 109.7843 108.5439 105.1907 109.9625 109.7081 108.6776 111.3642 109.5655 107.4929 117.7642 117.7821 124.4537 113.3305 111.1526 110.5916 107.0011 106.776 107.711 120.9278 123.293 115.6512 110.6819 114.0535 111.0768 106.0276 107.4273 107.2246 109.8447 110.2924 110.3672 109.3586 108.8709 108.068 109.8251 112.9633 110.5948 105.1105 109.6017 108.575 111.863 109.8388 111.1305 107.1389 108.8173 107.8925 117.7754 123.9176 118.2906 117.7636 124.8659 117.3657 110.388 109.498 107.6885 111.6464 109.9029 107.597 110.3734 107.6182 109.48 109.945 111.7145 107.5846 119.9989 120.0247 119.9754 120.01 120.037 119.9527 119.9984 120.0068 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 19 19 19 18 18 18 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 46 46 47 47 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 6 6 7 7 9 9 5 5 5 12 12 12 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 24 24 24 25 25 25 5 5 17 17 5 5 16 16 6 6 6 28 28 28 29 29 29 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 9 9 40 40 9 9 41 41 16 16 48 48 17 17 49 49 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 42 43 14 44 45 7 26 27 7 26 27 18 33 34 18 33 34 19 35 36 19 35 36 2 5 2 5 10 12 23 10 12 23 10 12 23 8 24 25 8 24 25 8 24 25 16 17 16 17 16 17 2 4 2 4 2 4 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 3 26 27 3 26 27 3 26 27 20 40 20 40 21 41 21 41 37 38 39 37 38 39 37 38 39 1 42 43 1 42 43 1 42 43 1 44 45 1 44 45 1 44 45 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50 -59.7246 63.5785 -179.7067 59.7713 179.7531 -63.5955 -175.5339 61.659 -55.6076 62.045 -60.7621 -178.0287 -179.4841 -58.8751 60.465 -56.6164 63.9926 -176.6673 179.5228 -63.4951 58.4295 56.6585 173.6406 -64.4348 2.2349 178.2528 -179.621 -3.6032 61.4608 -172.2442 -57.6133 -62.2143 64.0807 178.7116 174.9188 -58.7862 55.8447 62.7612 -60.508 -174.5089 -176.1843 60.5466 -53.4543 -55.0737 -178.3428 67.6563 -92.7696 87.211 147.2217 -32.7977 29.9948 -150.0246 -2.2429 -178.1561 113.1922 -62.7209 -124.0789 60.008 -178.1682 61.2805 -58.3119 53.4446 -67.1067 173.3009 -58.9111 -179.4624 60.9452 161.5425 42.0913 -79.2108 -69.8583 170.6905 49.3884 44.7086 -74.7426 163.9553 179.646 -58.5277 60.2603 -58.0233 63.803 -177.409 56.4571 178.2835 -62.9285 179.9957 1.4957 0.0165 -178.4835 -179.9883 -0.8061 -0.0091 179.1731 -69.3059 171.8567 52.5426 53.5695 -65.2678 175.4181 168.6841 49.8467 -69.4674 57.9425 -64.1033 176.5821 -63.2292 174.7251 55.4104 178.8989 56.8531 -62.4616 -58.0333 -176.6035 64.026 -179.8308 61.599 -57.7715 63.6556 -54.9146 -174.2851 -0.0126 -179.6503 178.5738 -1.0639 -0.0022 179.7927 -179.2466 0.5482 0.0023 -179.8645 179.6401 -0.2266 0.0053 179.872 -179.7897 0.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15795 LenP2D= 49500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00234 0.00261 0.00288 0.00409 0.00452 0.00538 0.00746 0.00776 0.01018 0.01050 0.01421 0.01788 0.01872 0.01977 0.02155 0.02156 0.02157 0.02159 0.02235 0.02299 0.02352 0.02399 0.02506 0.02967 0.03277 0.03305 0.03497 0.03533 0.04233 0.04457 0.04630 0.04787 0.04825 0.04892 0.05023 0.05149 0.05298 0.05467 0.05482 0.05570 0.05588 0.05592 0.05761 0.06298 0.06316 0.06366 0.06910 0.07947 0.08566 0.08570 0.08791 0.08946 0.09026 0.09344 0.09400 0.10875 0.11574 0.11660 0.12322 0.12608 0.12850 0.13306 0.14991 0.15100 0.15682 0.15947 0.15981 0.15994 0.16000 0.16000 0.16001 0.16002 0.16004 0.16026 0.16029 0.16068 0.16369 0.16410 0.16873 0.18246 0.18968 0.20325 0.21237 0.21973 0.22010 0.22175 0.22918 0.23821 0.24067 0.24573 0.25111 0.25802 0.26893 0.27579 0.27702 0.28418 0.28798 0.29148 0.29858 0.30019 0.30368 0.31788 0.33677 0.33752 0.33884 0.33938 0.34009 0.34086 0.34103 0.34136 0.34199 0.34203 0.34221 0.34232 0.34266 0.34278 0.34311 0.34334 0.34398 0.34529 0.34557 0.34645 0.34837 0.34975 0.35260 0.35270 0.35296 0.35568 0.35788 0.36241 0.37607 0.39331 0.40208 0.42511 0.43716 0.45228 0.45234 0.46232 0.46862 0.49275 0.50509 0.51528 0.88108 RFO step: Lambda=-7.02897802D-08. 1 2 0.00133915 0.00000091 0.00000052 0.00000002 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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-0.00004 0.00021 0.00003 0.00006 0.00001 0.00004 0.00016 0.00013 0.00016 0.00003 -0.00001 0.00003 0.00021 0.00017 0.00020 -0.00009 -0.00018 -0.00007 -0.00012 -0.00020 -0.00009 -0.00010 -0.00018 -0.00007 -0.00002 -0.00007 -0.00002 -0.00010 -0.00014 -0.00009 -0.00011 -0.00015 -0.00010 0.00006 0.00012 -0.00019 -0.00013 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00011 -0.00009 0.00002 -0.00001 0.00001 -0.00002 2.78426 2.78122 2.39771 2.81023 2.81149 2.80882 2.61416 1.92714 1.92584 3.00487 2.97965 2.92793 2.95929 2.93588 2.92487 2.09398 2.91837 2.08544 2.09080 2.11424 2.08737 2.69303 2.68533 2.92120 2.09504 2.09296 2.08635 2.08461 2.08869 2.90387 2.11584 2.09065 2.90613 2.08909 2.11767 2.08632 2.08965 2.09176 2.66616 2.06955 2.67167 2.06704 2.10056 2.08361 2.08393 2.10085 2.67171 2.07103 2.66798 2.07118 2.07038 1.90950 1.95142 1.97504 1.91419 2.06439 2.12621 2.08992 1.93759 1.93949 1.89082 1.93156 1.81811 1.94255 1.95937 1.97681 1.83277 1.93840 1.89245 1.85598 2.01835 1.89776 1.90442 1.89905 1.87631 1.86184 1.94539 1.93824 1.87780 1.92550 1.91395 1.86029 2.10082 2.13657 2.04485 1.98615 1.91054 1.91415 1.90829 1.87978 1.86060 2.10813 2.14710 2.02389 1.91925 1.94051 1.95272 1.86374 1.88091 1.90362 1.92073 1.94781 1.89937 1.90083 1.91097 1.88355 1.92235 1.91342 1.94006 1.89814 1.90522 1.88378 1.95400 1.93119 1.93850 1.87554 1.88099 1.88062 2.12218 2.08620 2.07481 2.12024 2.10017 2.06277 1.93993 1.91329 1.84138 1.91147 1.94153 1.91516 1.94429 1.84098 1.91404 1.94048 1.90825 1.91486 2.10011 2.08665 2.09642 2.10222 2.08563 2.09533 2.07678 2.10322 2.10318 -1.01085 1.10478 -3.11735 1.00580 3.11319 -1.10914 -2.83579 1.29277 -0.73688 1.27542 -0.87920 -2.90885 3.06930 -1.10145 0.97528 -1.00833 1.10410 -3.10235 -3.08933 -1.00134 1.07991 1.00177 3.08975 -1.11218 0.00114 3.04888 3.06417 -0.17128 0.96772 -3.10281 -1.08495 -1.19002 1.02263 3.04049 2.95395 -1.11658 0.90128 1.00159 -1.14014 3.11863 -3.11932 1.02213 -1.00228 -1.02991 3.11154 1.08713 -1.39313 1.70042 2.72888 -0.46076 0.71590 -2.47374 -0.39516 2.84260 1.66871 -1.37671 -2.53251 0.70525 -3.05750 1.08479 -0.95080 0.99254 -1.14836 3.09923 -1.04066 3.10163 1.06604 2.95205 0.89164 -1.24158 -1.10746 3.11531 0.98209 0.94802 -1.11239 3.03757 2.97351 -1.14782 0.89601 -1.16863 0.99322 3.03705 0.84142 3.00328 -1.23608 3.09450 -0.05069 -0.00151 3.13648 -3.09410 0.05121 0.00090 -3.13698 -1.17582 3.01569 0.92782 0.96631 -1.12536 3.06995 2.98152 0.88984 -1.19803 1.02386 -1.09284 3.07026 -1.11650 3.04998 0.92990 3.11084 0.99414 -1.12595 -1.01303 -3.06102 1.10528 -3.11027 1.12492 -0.99195 1.12161 -0.92638 -3.04326 0.00075 -3.14021 -3.13726 0.00496 0.00046 -3.14045 3.13842 -0.00250 0.00065 3.14047 -3.14157 -0.00175 -0.00125 -3.14107 3.13966 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.005773 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564259e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 18 19 11 8 13 14 11 46 47 6 7 9 11 10 12 23 8 24 25 26 27 16 17 15 28 29 30 31 32 18 33 34 19 35 36 37 38 39 20 40 21 41 42 43 44 45 22 48 22 49 50 1.4734 1.4718 1.2688 1.4872 1.4878 1.4864 1.3833 1.0198 1.0191 1.5902 1.5768 1.5493 1.566 1.5537 1.5478 1.1081 1.5444 1.1036 1.1064 1.1188 1.1046 1.4251 1.421 1.5458 1.1087 1.1075 1.104 1.1031 1.1053 1.5366 1.1197 1.1063 1.5379 1.1055 1.1207 1.104 1.1058 1.1069 1.4109 1.0952 1.4138 1.0938 1.1116 1.1026 1.1028 1.1117 1.4138 1.0959 1.4118 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 8 8 13 11 11 46 6 6 6 7 7 9 5 5 5 10 10 12 5 5 5 8 8 24 3 3 3 7 7 26 5 5 16 6 6 6 15 15 28 2 2 4 6 6 6 30 30 31 3 3 3 18 18 33 3 3 3 19 19 35 10 10 10 37 37 38 9 9 20 9 9 21 1 1 1 13 13 42 1 1 1 14 14 44 16 16 22 17 17 22 20 20 21 1 3 3 3 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 10 10 10 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 19 13 14 14 46 47 47 7 9 11 9 11 11 10 12 23 12 23 23 8 24 25 24 25 25 7 26 27 26 27 27 16 17 17 15 28 29 28 29 29 4 5 5 30 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 20 40 40 21 41 41 13 42 43 42 43 43 14 44 45 44 45 45 22 48 48 22 49 49 21 50 50 109.403 111.801 113.1661 109.6745 118.2787 121.8206 119.7476 111.0232 111.1268 108.3315 110.6591 104.1779 111.2984 112.2629 113.2603 105.003 111.0649 108.437 106.3395 115.6541 108.7267 109.1119 108.8107 107.5006 106.6744 111.4683 111.0501 107.5862 110.3277 109.658 106.586 120.3671 122.4216 117.1571 113.8045 109.4682 109.6764 109.3377 107.6944 106.5998 120.7879 123.0165 115.9692 109.9655 111.1813 111.882 106.7859 107.7639 109.074 110.0515 111.5994 108.8237 108.9086 109.4939 107.9195 110.1435 109.6277 111.1594 108.7539 109.1637 107.9321 111.9557 110.6506 111.0702 107.4584 107.7717 107.7511 121.5951 119.5272 118.8773 121.482 120.3256 118.1921 111.147 109.6212 105.5017 109.5193 111.2452 109.7335 111.4005 105.4787 109.6644 111.1792 109.3368 109.7157 120.326 119.5552 120.1188 120.4488 119.4976 120.0536 118.991 120.5064 120.5025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 19 19 19 18 18 18 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 46 46 47 47 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 6 6 7 7 9 9 5 5 5 12 12 12 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 24 24 24 25 25 25 5 5 17 17 5 5 16 16 6 6 6 28 28 28 29 29 29 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 9 9 40 40 9 9 41 41 16 16 48 48 17 17 49 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 18 18 18 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 42 43 14 44 45 7 26 27 7 26 27 18 33 34 18 33 34 19 35 36 19 35 36 2 5 2 5 10 12 23 10 12 23 10 12 23 8 24 25 8 24 25 8 24 25 16 17 16 17 16 17 2 4 2 4 2 4 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 3 26 27 3 26 27 3 26 27 20 40 20 40 21 41 21 41 37 38 39 37 38 39 37 38 39 1 42 43 1 42 43 1 42 43 1 44 45 1 44 45 1 44 45 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 -57.9234 63.2904 -178.6189 57.6319 178.3738 -63.5472 -162.476 74.0652 -42.2205 73.0822 -50.3766 -166.6623 175.8584 -63.1089 55.876 -57.7723 63.2604 -177.7546 -177.0176 -57.3881 61.8573 57.3913 177.0208 -63.7339 0.0296 174.7237 175.5185 -9.7874 55.4662 -177.7566 -62.1477 -68.1557 58.6215 174.2304 169.2802 -63.9427 51.6663 57.3153 -65.4034 178.613 -178.7957 58.4856 -57.498 -59.0839 178.1975 62.2138 -79.7811 97.4671 156.3894 -26.3624 41.0519 -141.7 -22.6062 162.8302 95.6556 -78.908 -145.0659 40.3705 -175.1692 62.1598 -54.4687 56.8823 -65.7887 177.5828 -59.6172 177.7118 61.0833 169.0768 51.023 -71.2062 -63.5166 178.4296 56.2003 54.2642 -63.7895 173.9812 170.3275 -65.8041 51.2989 -66.9983 56.8701 173.9731 48.1676 172.036 -70.861 177.3053 -2.9155 -0.0841 179.6951 -177.2807 2.9306 0.0509 -179.7378 -67.3784 172.7791 53.1513 55.3641 -64.4783 175.8939 170.8165 50.9741 -68.6538 58.6685 -62.605 175.9167 -63.9637 174.7628 53.2844 178.2439 56.9705 -64.5079 -58.0409 -175.3799 63.3291 -178.1995 64.4616 -56.8294 64.2699 -53.069 -174.3601 0.0399 -179.928 -179.7407 0.2915 0.0266 -179.9352 179.8198 -0.1421 0.04 179.9368 -179.9924 -0.0955 -0.0726 -179.9695 179.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:15,12,10,22,20,21,16,17,7,8,13,14,18,19,6,9,11,5,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,16.3,17.3,21.1/rA:50OO1NNCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s5;s6;s2s4s5;s6;s3;s3;s10;s9;s9;s1s13;s1s14;s16;s17;s20s21;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s4;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.571293 0.000000 2.846353 4.835295 0.000000 7.324719 2.272813 4.509788 0.000000 6.604184 2.467103 3.901505 2.494380 0.000000 6.845838 2.851316 4.427386 3.867530 1.598619 0.000000 5.124251 3.402654 2.457649 2.943623 1.580188 2.563167 0.000000 4.196872 3.439381 1.461410 3.472282 2.636781 3.117552 1.539020 0.000000 7.676857 3.560342 5.076615 3.041489 1.552727 2.570958 2.620916 4.011596 0.000000 6.732216 4.392659 4.745185 5.124118 2.641392 1.551920 3.089633 3.761422 3.121002 0.000000 7.114528 1.231999 4.282560 1.378967 1.565631 2.606731 2.484375 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3.212454 2.279171 7.011057 5.604965 7.290657 6.757228 7.665507 1.799967 0.000000 3.427472 5.799075 2.129666 5.721252 4.239191 4.739243 2.769483 2.717771 4.920014 4.331397 5.201958 6.270493 3.394677 1.105503 5.379092 6.337785 4.567475 3.854518 2.163401 7.240096 5.751819 6.999597 4.738978 2.175638 3.003078 2.974596 3.757762 4.683190 3.299839 6.804493 6.788806 6.638214 3.757198 4.228385 0.000000 2.775961 5.930739 2.160511 6.483126 4.926050 4.987806 3.613415 2.782811 5.973998 4.584474 5.707210 6.506585 2.734940 1.120654 5.213015 7.341836 5.913861 3.305850 2.179983 8.413920 7.200478 8.361942 4.622657 3.274422 4.135672 2.523654 3.696320 5.265289 3.543854 6.793847 7.022876 7.093246 2.563060 3.746801 1.800245 0.000000 8.981348 5.494219 6.762601 6.682681 4.417047 2.938594 5.183239 5.533988 4.835455 2.210143 5.446802 2.805753 7.639275 6.744454 1.104034 5.304683 5.306962 8.980772 8.241512 6.118935 6.122284 6.498145 3.300510 4.936731 6.214120 4.790192 5.967884 2.516810 3.092436 2.254202 3.840906 2.925598 7.303134 7.926752 6.380529 6.294294 0.000000 7.996723 6.226111 6.191881 7.262362 4.795724 3.546594 5.029089 5.258716 5.280958 2.195024 6.057602 4.097576 7.098929 5.807174 1.105803 6.117644 5.382608 8.263540 7.195819 6.910737 6.269288 6.986307 3.797685 4.481251 6.072806 4.425208 5.959737 2.556531 2.443992 3.786461 5.150463 4.252370 6.706411 7.621491 5.412615 5.223880 1.781637 0.000000 7.610056 5.025398 5.621132 6.522229 4.282879 2.817074 4.638716 4.504885 5.194798 2.201190 5.184703 3.331789 6.277039 5.599795 1.106918 5.958747 5.717107 7.610933 7.067402 7.018654 6.816052 7.408412 2.597942 4.466723 5.743189 3.546103 4.946611 3.107591 2.566535 2.830365 4.192591 3.925723 5.778927 6.624802 5.487077 4.979950 1.786107 1.787300 0.000000 9.476645 3.446219 6.579920 2.822008 2.775333 3.346710 4.234567 5.310282 2.183725 4.442581 2.689051 2.851809 7.604436 7.348555 5.531197 1.095156 3.427313 8.884599 8.674177 2.163855 3.905507 3.433810 4.090533 4.758190 4.408466 5.624258 5.169269 4.232551 5.115398 3.882894 2.468646 2.573158 7.967712 7.335985 6.887765 7.699494 5.379391 6.417299 5.978453 0.000000 6.888199 5.273180 4.604582 4.429241 2.828025 3.685335 2.587534 4.035577 2.187581 3.404147 4.170801 4.688474 6.075411 4.542251 4.869229 3.431911 1.093847 6.912468 5.634431 3.906992 2.157870 3.429140 4.481077 1.981949 2.670511 4.414843 4.766174 2.905336 3.160650 5.545808 5.234200 4.474182 6.542735 6.415550 3.604921 5.055875 5.391670 5.113063 5.552338 4.349678 0.000000 2.122870 6.581289 2.747921 6.451338 6.415757 7.227522 5.004374 4.103075 7.410178 7.540750 6.376498 8.637961 2.176763 3.275881 8.539207 8.585018 7.502107 1.111575 2.678071 9.650900 8.700807 9.711998 6.782393 5.327355 4.661956 4.779401 4.215232 8.133494 6.692007 9.200972 8.691138 9.291689 3.096264 2.485954 4.068791 3.992068 9.494944 8.848232 8.256965 8.802929 6.819506 0.000000 2.062802 7.046168 3.443718 7.460434 7.219989 7.706902 5.906420 4.644083 8.433736 7.985392 7.135516 9.087589 2.192008 3.849953 8.709696 9.610158 8.661041 1.102602 3.331588 10.793374 9.957480 10.959743 7.043655 6.225904 5.850690 4.976078 4.664404 8.753634 7.137842 9.460903 9.153659 9.878758 2.482344 2.556549 4.888450 4.094307 9.690542 8.994421 8.218639 9.713030 7.971863 1.810796 0.000000 2.061221 7.896157 3.443652 7.900551 6.701546 7.120048 5.177750 4.661303 7.444330 6.643334 7.467355 8.666223 3.845270 2.192373 7.411492 8.854596 7.023897 3.331879 1.102770 9.733311 8.100807 9.406724 6.917652 4.717286 5.236933 4.815355 5.508377 7.067147 5.550136 9.084737 9.162702 9.112747 4.081206 4.887777 2.544976 2.485744 8.488914 7.252914 7.337455 9.380091 6.008477 3.666570 4.112107 0.000000 2.122126 7.143067 2.753115 6.763695 6.073706 6.861804 4.498683 4.120329 6.748048 6.718274 6.606213 8.379277 3.280676 2.175589 7.773100 8.086866 6.395723 2.680543 1.111741 8.952307 7.457329 8.682415 6.709650 4.301532 4.205372 4.684900 4.793621 7.084490 5.721474 8.975876 8.702471 8.814113 3.990588 4.079361 2.471544 3.098631 8.781696 7.833389 7.747303 8.588310 5.482290 2.472334 3.667077 1.810872 0.000000 7.953146 2.523272 5.266473 1.019802 3.438098 4.617508 3.970435 4.395209 3.890112 5.981958 2.071319 4.927989 5.842356 6.535334 7.207677 3.890568 4.985350 6.942704 7.534581 4.963335 5.863632 5.864369 4.661636 4.996959 3.615185 5.167908 3.715450 6.240535 6.140201 5.844716 4.252950 5.347739 6.469829 5.182340 6.478085 7.126183 7.467277 8.117952 7.236496 3.459761 5.429016 6.645326 7.599545 8.508501 7.281916 0.000000 7.738155 3.228890 5.000778 1.019112 2.668810 4.149535 3.175179 4.171537 2.544277 5.231264 2.106870 4.620634 5.973359 5.990638 6.644925 2.712774 3.396132 6.990998 7.012286 3.642200 4.177373 4.290374 4.555695 3.980014 2.660867 4.987815 3.926466 5.227893 5.349360 5.680870 4.260748 4.754206 6.663974 5.602264 5.650585 6.671841 6.933614 7.426035 6.919335 2.782208 3.908715 6.645557 7.839624 7.871219 6.672450 1.763502 0.000000 11.219100 5.901674 8.437825 4.765665 4.752628 5.347459 5.985700 7.331184 3.460695 5.968535 5.002711 4.789461 9.635169 8.990566 7.025774 2.171865 3.909452 10.771634 10.211786 1.095944 3.431778 2.180580 6.291378 6.211196 5.965516 7.691754 7.370460 5.325551 6.643857 5.702530 4.673619 4.008067 10.088900 9.460794 8.303237 9.430580 6.726937 7.699898 7.738465 2.480348 5.002928 10.567033 11.695193 10.800379 9.982769 5.359274 4.261599 0.000000 9.132094 7.115784 7.000109 5.853925 4.776500 5.559382 4.952056 6.460111 3.457847 5.237543 5.923902 6.059566 8.472553 6.883526 6.513874 3.906465 2.173920 9.205265 7.791367 3.431730 1.096024 2.178185 6.544850 4.451856 4.818276 6.849925 7.084959 4.343861 5.283808 6.937017 6.561813 5.423682 8.998122 8.757638 5.868955 7.425185 6.733708 6.649914 7.409418 5.001506 2.470220 8.974619 10.287074 8.043602 7.475151 6.790287 5.061849 4.344041 0.000000 11.099446 7.389109 8.630492 6.010873 5.515157 6.226146 6.279365 7.805451 3.966956 6.306009 6.266749 6.125451 10.017364 8.828322 7.458015 3.445007 3.447246 10.930713 9.871768 2.184443 2.182636 1.095602 7.281820 6.119334 6.144453 8.200734 8.154961 5.390517 6.733040 7.026600 6.373960 5.261002 10.540860 10.074230 7.924034 9.344695 7.332721 7.819207 8.359443 4.338316 4.331486 10.662796 11.964244 10.268261 9.544952 6.788601 5.225461 2.519909 2.516849 0.000000 0.4132891 0.1481173 0.1445113 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= 264 265 265 265 267 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15681 LenP2D= 48973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.29D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.874861027761 -960.922686499244 -0.047825471483 -961.203445516273 -0.280759017030 -959.786708511267 1.416737005006 -961.178306645476 -1.391598134209 -961.340580161091 -0.162273515615 -961.341937826503 -0.001357665412 -961.342325277184 -0.000387450681 -961.342422207795 -0.000096930611 -961.342427496434 -0.000005288640 -961.342256431298 0.000171065137 -961.342257298026 -0.000000866729 -961.342257081153 0.000000216873 -961.342257693427 -0.000000612274 -961.342257745094 -0.000000051666 -961.342257746214 -0.000000001120 -961.342257746473 -0.000000000259 -961.342257746505 -0.000000000031 -961.342257746463 0.000000000041 -961.342257746 19 9.577834219429e+02 -6.086374109685e+03 2.243522079456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.40223748e-01 9.25072933e-01 -7.48608172e-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 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 1 1 1 1 1 1 0.028010082 0.004910950 0.017898966 0.002071235 -0.048140346 0.011330282 -0.003336541 0.006071440 -0.008789771 -0.000952203 0.008764995 -0.008746014 0.010983067 -0.003178688 0.009233298 -0.009759920 -0.006204379 -0.003816762 -0.014235844 -0.005451823 -0.003236274 -0.011846346 0.006837794 -0.009084433 0.070392402 -0.046016003 0.004502097 0.000070794 -0.004999101 -0.003834411 0.000119531 0.036734473 -0.000503344 -0.007880531 0.003159306 0.000883835 0.003163857 0.004615730 -0.009905183 0.009710358 0.012758579 -0.009189375 0.000306924 -0.000445165 0.004093641 -0.037453442 -0.004059267 -0.009801206 -0.010440593 0.038267739 0.004358725 0.001603554 -0.014348974 -0.005670363 -0.007494915 0.005865726 0.007020660 -0.013481714 -0.005164865 -0.004125581 -0.000985837 0.014556946 0.003032205 -0.010948380 0.009190972 -0.002213662 0.008599515 -0.002287358 -0.003302794 0.000839565 0.005137892 0.007108633 0.001889724 0.001079880 -0.005412043 -0.002287831 -0.006914237 0.013772564 -0.000210926 -0.005243768 -0.004353758 -0.005923038 0.005535487 -0.004898079 0.007116549 0.005796561 -0.004044528 0.001760706 -0.001892971 0.005299740 0.002904082 -0.003346767 -0.006588153 -0.006464719 0.004948106 0.002255846 0.003889105 -0.007206819 0.011571986 -0.003563671 -0.004468524 -0.004631024 -0.009297181 0.000466682 -0.001744283 0.000979629 -0.003585872 0.013924251 -0.004616769 -0.003960608 0.001933877 0.002055777 0.004626612 0.005284589 0.004597304 -0.006253761 0.002254913 0.004466909 -0.006735839 -0.000987672 0.008592244 -0.001931157 0.001033175 -0.004429027 0.002175197 -0.010211996 0.005841314 -0.001972690 0.002846053 0.003388118 0.002576303 0.005381322 -0.005321012 0.003068058 -0.009701203 0.000161195 -0.006923573 0.000510281 -0.001101620 0.004744746 0.001438792 -0.006188971 -0.002089666 -0.002356215 -0.000018175 0.006820370 0.001317827 -0.005274333 0.004111672 -0.001139432 0.070392402 0.011604946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.370247484588 -961.370281753150 -0.000034268562 -961.370281745924 0.000000007226 -961.370281914553 -0.000000168629 -961.370281967878 -0.000000053325 -961.370281973934 -0.000000006056 -961.370281974401 -0.000000000467 -961.370281974408 -0.000000000006 -961.370281974397 0.000000000011 -961.370281974 9 9.564171682752e+02 -6.027852406942e+03 2.215122695113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.13243 0.85935 0.95011 0.90128 1.11563 1.06251 1.22235 0.35733 0.25331 0.39143 1.13250 0.85918 0.96994 0.86217 1.03512 1.05322 1.29399 0.36979 0.23547 0.44568 1.15943 0.83084 0.83036 0.77011 0.90445 0.94646 1.15010 0.07175 0.10583 0.31985 1.15913 0.83123 0.82410 0.73995 1.15925 1.01470 0.96735 0.49650 0.23696 0.18564 1.17438 0.81373 0.71462 0.64068 0.85559 0.84944 0.86712 -0.03234 -0.06254 0.01707 1.17436 0.81401 0.72057 0.61502 0.89928 0.87769 0.82408 0.06837 0.04161 0.01661 1.17428 0.81404 0.71918 0.67757 0.84355 0.88539 0.93014 0.06388 0.16151 0.24037 1.17432 0.81410 0.72615 0.67303 0.81045 0.89186 0.93080 0.02546 0.12977 0.23107 1.17440 0.81383 0.74557 0.46597 0.89291 0.90886 0.77363 -0.12009 -0.19375 0.21711 1.17429 0.81419 0.72108 0.63893 0.91904 0.88442 0.85412 0.20128 0.14907 0.04167 1.17460 0.81388 0.78678 0.29742 0.72285 0.87363 0.85797 0.17729 0.07971 0.10055 1.17422 0.81426 0.71990 0.74106 0.87908 0.90922 0.92675 0.17019 0.22042 0.25053 1.17433 0.81418 0.73358 0.60887 0.83345 0.86664 0.93516 0.05786 0.12647 0.19569 1.17432 0.81419 0.73321 0.61199 0.90964 0.85962 0.86880 0.10204 0.10604 0.15106 1.17425 0.81434 0.72259 0.70325 0.92044 0.90950 0.87226 0.24507 0.21370 0.15268 1.17438 0.81397 0.75166 0.55112 0.90129 0.94319 0.77155 0.02727 0.19578 0.23401 1.17437 0.81399 0.75032 0.56244 0.92875 0.91676 0.77122 0.12246 0.08293 0.24817 1.17441 0.81413 0.74392 0.61572 0.92183 0.81236 0.85161 0.15271 0.10139 0.13366 1.17441 0.81414 0.74382 0.61699 0.78740 0.84466 0.95417 0.07953 0.12438 0.18756 1.17440 0.81410 0.75306 0.54121 0.92387 0.91714 0.76722 0.15527 -0.02498 0.24306 1.17441 0.81409 0.75257 0.54384 0.90319 0.93783 0.76532 -0.01821 0.15894 0.23130 1.17442 0.81415 0.75455 0.54538 0.91765 0.92022 0.76617 0.09744 0.02741 0.22779 0.51399 0.24537 0.51952 0.27106 0.51086 0.25554 0.51269 0.29477 0.51471 0.22659 0.51437 0.26315 0.51831 0.28052 0.51288 0.25845 0.51119 0.24672 0.51190 0.26255 0.50954 0.30059 0.51370 0.27088 0.51606 0.28180 0.50870 0.30180 0.51282 0.26062 0.51116 0.27596 0.51039 0.27732 0.51721 0.22906 0.51870 0.25585 0.51215 0.29676 0.51588 0.27066 0.51593 0.27110 0.51207 0.29761 0.48868 0.18457 0.48876 0.17324 0.51621 0.25413 0.51624 0.25764 0.51572 0.25304 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 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 H H H H H H -0.245749 -0.257044 -0.089181 -0.614789 0.162259 -0.051607 -0.509903 -0.407007 0.321566 -0.398098 0.115315 -0.805633 -0.346222 -0.330914 -0.728088 -0.364214 -0.371405 -0.321749 -0.327060 -0.264352 -0.263264 -0.245169 0.240644 0.209421 0.233597 0.192540 0.258697 0.222483 0.201168 0.228666 0.242092 0.225553 0.189874 0.215426 0.202142 0.189504 0.226556 0.212878 0.212291 0.253727 0.225449 0.191094 0.213451 0.212966 0.190317 0.326753 0.337996 0.229661 0.226122 0.231241 0.00000 -1.07768147e+00 8.68179718e-01 -6.17104088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7392 2.2067 -1.5685 3.8514 -144.2917 -137.9499 -126.6847 -6.6050 3.4306 3.2109 -7.9830 -1.6411 9.6241 -6.6050 3.4306 3.2109 -202.9205 65.4355 -54.5318 -10.1121 -37.3731 -45.8214 -8.5568 -20.6965 -6.1191 5.7103 -8302.2541 -1859.2910 -1744.5402 -416.0783 56.9035 -81.5175 73.1071 82.8648 149.0718 -1471.3036 -1549.1340 -581.5045 50.2942 45.2880 19.0849 0 -961.370282 4.79E-9 1.403E-5 -5.9351301,-1.2201503,7.1552804,-4.9106486,2.5505921,2.3872199 C01 [X(C18H28N2O2)] -1.0776815 0.8681797 -0.6171041 @ -0.000024809 -0.000017982 -0.000017590 0.000018843 0.000031259 -0.000020570 0.000012325 -0.000019263 0.000014315 0.000017275 0.000007022 0.000006583 0.000045955 0.000013058 0.000009789 0.000008637 0.000034870 -0.000005841 -0.000006042 0.000007531 0.000004238 0.000011247 0.000001311 -0.000002914 -0.000066460 0.000018760 -0.000015069 0.000001942 -0.000007468 0.000002526 -0.000045071 -0.000055531 0.000022298 -0.000009617 0.000021839 0.000013703 -0.000025350 0.000002265 0.000019158 -0.000022561 -0.000025616 -0.000004160 -0.000015877 -0.000008988 -0.000010801 0.000015291 -0.000000406 -0.000011459 0.000027456 -0.000019091 0.000010254 0.000012606 0.000040229 0.000018041 0.000020652 -0.000006076 0.000001731 0.000008479 0.000000622 -0.000000147 -0.000007184 0.000007607 -0.000000647 0.000000504 0.000014348 -0.000001845 0.000002067 0.000000952 0.000006752 0.000013343 -0.000005758 0.000004460 -0.000000661 0.000002149 0.000003087 -0.000014813 -0.000000403 -0.000001720 0.000002078 -0.000005643 0.000006531 0.000001628 -0.000014281 0.000001500 0.000011085 0.000001336 -0.000017402 0.000001516 0.000003775 0.000006210 -0.000003504 -0.000004892 -0.000004743 0.000005590 -0.000003428 -0.000015185 -0.000001667 -0.000002986 -0.000005151 0.000003215 -0.000001192 0.000000509 0.000000973 -0.000006538 0.000005396 0.000000965 -0.000001314 -0.000011230 -0.000009001 -0.000006771 -0.000006846 -0.000001947 0.000001107 -0.000005750 -0.000003889 0.000002073 -0.000005734 -0.000002582 -0.000001028 0.000006213 -0.000006272 0.000005578 -0.000004093 0.000005500 -0.000006450 0.000005241 -0.000002502 -0.000004552 0.000005169 0.000005613 -0.000000980 0.000000582 0.000001546 -0.000005589 0.000011469 0.000001561 0.000005979 -0.000004410 0.000004420 0.000000591 -0.000005726 -0.000000372 0.000006823 -0.000002401 0.000004530 0.000000669 -0.000000454 0.000003342 0.000000475 -0.000003872 276.2047999999998 AuxInfo=1/0/N:15,12,10,22,20,21,16,17,7,8,13,14,18,19,6,9,11,5,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,16.3,17.3,21.1/rA:50OO1NNCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s5;s6;s2s4s5;s6;s3;s3;s10;s9;s9;s1s13;s1s14;s16;s17;s20s21;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s4;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000102939 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:15,12,10,22,20,21,16,17,7,8,13,14,18,19,6,9,11,5,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,16.3,17.3,21.1/rA:50OO1NNCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s5;s6;s2s4s5;s6;s3;s3;s10;s9;s9;s1s13;s1s14;s16;s17;s20s21;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s4;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25631.inp" -scrdir="/scratch/" chk=000102939-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 000102939 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000571 0.000086 0.065183 0.024519 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.899879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1894.9422806663 276 640 276 83 83 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 50 50 50 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 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:15,12,10,22,20,21,16,17,7,8,13,14,18,19,6,9,11,5,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,16.3,17.3,21.1/rA:50OO1NNCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s5;s6;s2s4s5;s6;s3;s3;s10;s9;s9;s1s13;s1s14;s16;s17;s20s21;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s4;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.339046 0.000000 2.914130 4.555314 0.000000 7.558998 2.306621 4.760350 0.000000 6.803881 2.495513 3.936284 2.502626 0.000000 7.263665 2.837065 4.557018 3.814610 1.590157 0.000000 5.309147 3.283019 2.505560 3.113757 1.576828 2.610369 0.000000 4.318485 3.244083 1.487156 3.795998 2.641975 3.136684 1.544367 0.000000 7.833267 3.699533 5.067800 2.893480 1.549286 2.589367 2.571083 3.983765 0.000000 7.172003 4.333772 4.795945 5.092579 2.610454 1.553667 3.060455 3.628504 3.178326 0.000000 7.159809 1.268841 4.262831 1.383349 1.565979 2.558764 2.479576 2.997157 2.571975 3.951343 0.000000 8.773434 3.177835 6.031642 4.249484 2.620704 1.547769 4.003463 4.571366 3.096281 2.556970 3.103518 0.000000 2.483126 5.026730 1.487819 5.557670 5.060009 5.521734 3.813924 2.463474 6.339123 5.883606 5.060873 6.907841 0.000000 2.486558 5.723030 1.486404 5.900256 4.615748 5.034333 3.121603 2.481985 5.553446 4.798362 5.332496 6.579628 2.431486 0.000000 7.923788 5.227141 5.823705 6.395616 4.005315 2.596587 4.469460 4.696684 4.617708 1.545843 5.140036 3.054257 6.701362 5.707954 0.000000 9.160041 4.000681 6.333462 3.067647 2.581391 3.338686 3.872979 5.172108 1.425107 4.127553 2.998694 3.169861 7.511503 6.935593 5.364508 0.000000 7.754304 4.982310 5.261294 3.983569 2.603916 3.524301 2.943928 4.473522 1.421035 3.526631 3.822148 4.211280 6.680015 5.420235 4.987471 2.428773 0.000000 1.473434 6.461965 2.478432 6.699177 6.349088 6.927772 4.954824 3.815185 7.483682 7.154186 6.393320 8.359047 1.536643 2.865939 7.992030 8.702145 7.629091 0.000000 1.471804 7.014405 2.479669 6.988694 6.009097 6.552320 4.454290 3.829093 6.843827 6.303345 6.612396 8.095169 2.863913 1.537852 7.188335 8.221334 6.573015 2.403764 0.000000 10.219423 5.389284 7.482638 4.216235 3.889471 4.587548 5.018251 6.425378 2.475529 5.107895 4.370373 4.297588 8.737259 7.961261 6.283095 1.410860 2.813579 9.840313 9.172198 0.000000 8.979642 6.156365 6.599320 4.925047 3.905630 4.726142 4.341213 5.878071 2.473136 4.636113 4.974052 5.117240 8.033779 6.680987 5.965213 2.810502 1.413764 8.904888 7.727142 2.434543 0.000000 10.148021 6.336545 7.606976 5.031763 4.419649 5.173260 5.217536 6.733383 2.871354 5.331603 5.206363 5.162932 8.977247 7.860774 6.557476 2.450236 2.452561 9.940412 8.963036 1.413801 1.411842 0.000000 6.800539 2.473786 4.178661 4.013221 2.160730 1.108094 2.794049 2.730383 3.499032 2.175020 2.645058 2.142069 4.892934 4.786947 2.827093 4.249211 4.455326 6.373935 6.294819 5.572770 5.733619 6.214002 0.000000 5.265260 4.262145 2.802197 4.084687 2.195828 2.874391 1.103585 2.168427 2.783724 2.727859 3.453621 4.315545 4.232093 2.851375 4.139089 4.200132 2.672219 5.219452 4.195710 5.169009 4.025348 5.108972 3.225922 0.000000 5.312106 3.670052 2.635112 2.812903 2.202940 3.563207 1.106407 2.153339 2.782875 4.082911 2.704236 4.811881 3.932311 3.375140 5.540183 3.987811 2.996514 4.859385 4.431926 5.008830 4.261039 5.130682 3.783155 1.772775 0.000000 4.569497 3.512943 2.158401 4.552222 2.956446 2.845681 2.199399 1.118832 4.359433 3.109314 3.497320 4.283987 2.857946 2.693938 3.889241 5.527219 4.866027 4.256982 4.149660 6.798471 6.273380 7.126191 2.240033 2.496592 3.088779 0.000000 4.814779 2.524588 2.103422 3.326870 2.829538 3.379293 2.180118 1.104585 4.262542 4.251140 2.570243 4.593393 2.548699 3.400520 5.250713 5.239829 5.012554 3.991129 4.578319 6.568954 6.390447 7.071793 2.801222 3.081501 2.555826 1.782540 0.000000 7.807938 4.934590 5.435588 5.284305 2.863603 2.188876 3.429514 4.349876 2.844819 1.108665 4.329205 2.843978 6.662710 5.349464 2.180317 3.709696 2.905439 7.851014 6.787247 4.441035 3.794341 4.485605 3.092389 2.939383 4.288407 4.019812 5.006922 0.000000 6.169478 4.609179 3.979920 5.246869 2.804535 2.190727 2.631626 3.043447 3.513236 1.107535 4.178548 3.514005 5.114624 3.777165 2.158008 4.706113 3.613423 6.277285 5.258385 5.691378 4.826467 5.751258 2.513426 2.061813 3.657393 2.510700 3.883212 1.776893 0.000000 9.169679 3.820357 6.569126 5.235581 3.564330 2.186657 4.785821 5.118828 4.147838 2.828991 4.010599 1.104047 7.323129 7.037206 2.724446 4.236906 5.162516 8.804475 8.571882 5.279756 6.050858 6.110409 2.433203 5.020185 5.694229 4.611935 5.145605 3.265125 3.819724 0.000000 9.064660 2.581075 6.244144 3.746636 2.815845 2.201431 4.281442 4.767514 3.346242 3.523558 2.704563 1.103126 7.003530 7.009423 4.079834 3.139428 4.658433 8.477456 8.484954 4.336369 5.539780 5.417420 2.514263 4.828044 4.940235 4.634219 4.537123 3.837282 4.365262 1.771796 0.000000 9.415718 4.014213 6.668989 4.597554 2.986115 2.211893 4.418831 5.265919 2.883827 2.800104 3.670217 1.105303 7.687271 7.104706 3.355525 2.700240 3.839920 9.079757 8.600532 3.558617 4.487865 4.379528 3.084060 4.574580 5.133118 5.057371 5.397282 2.641240 3.829809 1.784723 1.798745 0.000000 2.764516 5.235109 2.166501 6.165112 5.376618 5.516012 4.265188 2.775569 6.757470 5.775027 5.451072 6.867543 1.119670 2.737441 6.347791 7.926483 7.152064 2.174865 3.297786 9.199117 8.541315 9.481193 4.750289 4.593266 4.632533 2.718538 2.895806 6.668913 5.018200 7.117124 7.028719 7.718234 0.000000 3.432490 4.517287 2.121264 5.071178 5.025830 5.585211 3.986692 2.669626 6.344046 6.222828 4.685527 6.837008 1.106326 3.388888 7.081977 7.374238 6.869380 2.172521 3.856249 8.641446 8.215628 9.024103 4.903444 4.650301 3.998673 3.212455 2.279171 7.011057 5.604966 7.290657 6.757229 7.665506 1.799967 0.000000 3.427471 5.799075 2.129666 5.721252 4.239191 4.739243 2.769484 2.717772 4.920015 4.331398 5.201959 6.270494 3.394678 1.105503 5.379091 6.337785 4.567476 3.854518 2.163400 7.240097 5.751819 6.999597 4.738978 2.175638 3.003078 2.974597 3.757762 4.683191 3.299839 6.804493 6.788807 6.638214 3.757198 4.228385 0.000000 2.775961 5.930739 2.160511 6.483125 4.926050 4.987806 3.613415 2.782811 5.973998 4.584474 5.707210 6.506585 2.734941 1.120653 5.213014 7.341835 5.913862 3.305851 2.179983 8.413920 7.200478 8.361942 4.622658 3.274421 4.135672 2.523654 3.696320 5.265289 3.543854 6.793847 7.022876 7.093246 2.563060 3.746802 1.800245 0.000000 8.981347 5.494219 6.762601 6.682680 4.417047 2.938594 5.183239 5.533988 4.835454 2.210143 5.446802 2.805752 7.639275 6.744454 1.104035 5.304682 5.306962 8.980772 8.241511 6.118935 6.122284 6.498145 3.300510 4.936731 6.214120 4.790191 5.967885 2.516810 3.092435 2.254201 3.840906 2.925598 7.303134 7.926752 6.380529 6.294294 0.000000 7.996723 6.226112 6.191882 7.262362 4.795724 3.546595 5.029090 5.258717 5.280958 2.195025 6.057602 4.097576 7.098930 5.807174 1.105803 6.117644 5.382609 8.263541 7.195820 6.910737 6.269288 6.986307 3.797685 4.481252 6.072807 4.425208 5.959738 2.556531 2.443992 3.786461 5.150463 4.252370 6.706412 7.621491 5.412616 5.223880 1.781637 0.000000 7.610056 5.025399 5.621133 6.522229 4.282879 2.817075 4.638717 4.504885 5.194798 2.201190 5.184703 3.331789 6.277039 5.599795 1.106918 5.958747 5.717108 7.610934 7.067402 7.018655 6.816052 7.408413 2.597942 4.466725 5.743190 3.546103 4.946612 3.107592 2.566535 2.830365 4.192591 3.925723 5.778928 6.624802 5.487078 4.979951 1.786106 1.787300 0.000000 9.476644 3.446219 6.579921 2.822007 2.775334 3.346710 4.234567 5.310281 2.183725 4.442582 2.689051 2.851809 7.604436 7.348555 5.531197 1.095157 3.427314 8.884599 8.674177 2.163856 3.905507 3.433810 4.090533 4.758190 4.408466 5.624258 5.169269 4.232552 5.115399 3.882894 2.468646 2.573158 7.967712 7.335985 6.887766 7.699494 5.379391 6.417300 5.978454 0.000000 6.888199 5.273180 4.604582 4.429241 2.828025 3.685335 2.587535 4.035577 2.187581 3.404147 4.170801 4.688474 6.075411 4.542251 4.869228 3.431911 1.093848 6.912468 5.634430 3.906992 2.157870 3.429140 4.481077 1.981949 2.670512 4.414843 4.766174 2.905336 3.160650 5.545808 5.234200 4.474183 6.542735 6.415550 3.604922 5.055875 5.391670 5.113063 5.552339 4.349679 0.000000 2.122870 6.581289 2.747920 6.451338 6.415756 7.227522 5.004373 4.103075 7.410178 7.540751 6.376498 8.637962 2.176763 3.275882 8.539206 8.585018 7.502108 1.111574 2.678070 9.650901 8.700807 9.711998 6.782393 5.327354 4.661955 4.779401 4.215232 8.133494 6.692007 9.200972 8.691138 9.291689 3.096264 2.485954 4.068791 3.992068 9.494943 8.848232 8.256965 8.802929 6.819506 0.000000 2.062802 7.046167 3.443718 7.460434 7.219988 7.706902 5.906419 4.644083 8.433736 7.985392 7.135515 9.087590 2.192008 3.849954 8.709695 9.610157 8.661042 1.102602 3.331588 10.793374 9.957480 10.959743 7.043655 6.225904 5.850690 4.976078 4.664403 8.753634 7.137842 9.460902 9.153659 9.878757 2.482344 2.556548 4.888450 4.094308 9.690542 8.994421 8.218640 9.713030 7.971862 1.810796 0.000000 2.061221 7.896157 3.443651 7.900551 6.701545 7.120047 5.177751 4.661303 7.444330 6.643334 7.467354 8.666223 3.845270 2.192373 7.411491 8.854596 7.023897 3.331879 1.102770 9.733311 8.100808 9.406724 6.917652 4.717286 5.236933 4.815355 5.508377 7.067146 5.550136 9.084737 9.162702 9.112747 4.081206 4.887777 2.544975 2.485743 8.488914 7.252914 7.337455 9.380091 6.008477 3.666570 4.112107 0.000000 2.122126 7.143067 2.753114 6.763695 6.073706 6.861804 4.498683 4.120330 6.748048 6.718274 6.606212 8.379277 3.280676 2.175589 7.773099 8.086866 6.395723 2.680543 1.111741 8.952308 7.457329 8.682415 6.709650 4.301532 4.205372 4.684900 4.793621 7.084490 5.721474 8.975876 8.702471 8.814113 3.990588 4.079361 2.471543 3.098631 8.781695 7.833389 7.747303 8.588310 5.482290 2.472334 3.667077 1.810872 0.000000 7.953145 2.523271 5.266473 1.019803 3.438098 4.617508 3.970435 4.395209 3.890112 5.981958 2.071319 4.927990 5.842355 6.535334 7.207676 3.890568 4.985351 6.942704 7.534580 4.963336 5.863631 5.864369 4.661636 4.996959 3.615185 5.167908 3.715450 6.240536 6.140201 5.844716 4.252950 5.347739 6.469829 5.182340 6.478085 7.126183 7.467277 8.117953 7.236496 3.459761 5.429017 6.645325 7.599544 8.508501 7.281916 0.000000 7.738155 3.228891 5.000778 1.019112 2.668810 4.149535 3.175179 4.171537 2.544277 5.231265 2.106870 4.620634 5.973359 5.990638 6.644925 2.712774 3.396132 6.990998 7.012285 3.642200 4.177372 4.290374 4.555695 3.980014 2.660867 4.987815 3.926466 5.227893 5.349361 5.680870 4.260748 4.754206 6.663974 5.602264 5.650586 6.671841 6.933613 7.426035 6.919335 2.782208 3.908716 6.645557 7.839623 7.871219 6.672450 1.763502 0.000000 11.219100 5.901674 8.437825 4.765664 4.752629 5.347459 5.985701 7.331184 3.460695 5.968535 5.002711 4.789461 9.635169 8.990565 7.025774 2.171866 3.909452 10.771635 10.211785 1.095944 3.431778 2.180581 6.291378 6.211196 5.965517 7.691754 7.370460 5.325552 6.643857 5.702530 4.673619 4.008067 10.088901 9.460795 8.303238 9.430580 6.726937 7.699899 7.738466 2.480348 5.002929 10.567033 11.695193 10.800379 9.982769 5.359274 4.261599 0.000000 9.132094 7.115784 7.000109 5.853925 4.776499 5.559382 4.952056 6.460111 3.457847 5.237542 5.923902 6.059566 8.472553 6.883525 6.513873 3.906465 2.173919 9.205265 7.791366 3.431730 1.096024 2.178185 6.544851 4.451856 4.818276 6.849925 7.084959 4.343861 5.283808 6.937017 6.561813 5.423682 8.998122 8.757638 5.868955 7.425184 6.733708 6.649915 7.409418 5.001507 2.470220 8.974619 10.287073 8.043602 7.475151 6.790287 5.061849 4.344042 0.000000 11.099446 7.389109 8.630492 6.010872 5.515157 6.226146 6.279366 7.805451 3.966956 6.306009 6.266749 6.125451 10.017364 8.828322 7.458015 3.445008 3.447246 10.930714 9.871768 2.184443 2.182636 1.095602 7.281820 6.119335 6.144453 8.200734 8.154961 5.390518 6.733040 7.026600 6.373960 5.261002 10.540861 10.074230 7.924034 9.344695 7.332721 7.819207 8.359444 4.338316 4.331486 10.662796 11.964244 10.268261 9.544953 6.788602 5.225461 2.519909 2.516850 0.000000 C18H28N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:15,12,10,22,20,21,16,17,7,8,13,14,18,19,6,9,11,5,4,3,2,1/E:(5,6)(7,8)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,16.3,17.3,21.1/rA:50OO1NNCCCCC3CC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s5;s6;s2s4s5;s6;s3;s3;s10;s9;s9;s1s13;s1s14;s16;s17;s20s21;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s19;s19;s4;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4132891 0.1481173 0.1445113 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= 17766 NPrTT= 88956 LenC2= 15681 LenP2D= 48973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.29D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.933770288304 -960.940462013086 -0.006691724782 -961.201445977845 -0.260983964759 -959.982690964509 1.218755013337 -961.248161455238 -1.265470490730 -961.366665907815 -0.118504452577 -961.369371817308 -0.002705909493 -961.369795270661 -0.000423453353 -961.369929804935 -0.000134534274 -961.369938175628 -0.000008370694 -961.370156028894 -0.000217853265 -961.370159707905 -0.000003679011 -961.370157345963 0.000002361941 -961.370160168558 -0.000002822595 -961.370160271419 -0.000000102861 -961.370160273536 -0.000000002117 -961.370160273723 -0.000000000187 -961.370160273755 -0.000000000032 -961.370160274 18 9.564177244412e+02 -6.027853414273e+03 2.215123248892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250954 IEndB= 250954 NGot= 402653184 MDV= 402495323 LenX= 402495323 LenY= 402418706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652404 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= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.77D+02 6.20D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 7.92D+01 2.07D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.10D-01 5.12D-02. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.11D-05 6.52D-04. 74 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 8.65D-09 9.02D-06. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 8.02D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.01D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 680 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.108 18.348 194.709 0.584 15.904 192.000 368.879 43.323 351.252 -10.892 57.542 342.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9144.900S 2017-07-30T10:50:16.000+02:00 -18.75435 -18.73343 -14.02145 -13.99082 -10.00339 -9.93631 -9.93472 -9.93239 -9.92371 -9.91921 -9.91716 -9.91545 -9.91315 -9.91286 -9.91258 -9.91121 -9.90992 -9.90025 -9.89885 -9.88696 -9.87847 -9.86908 -0.94660 -0.92774 -0.83644 -0.82843 -0.78714 -0.74841 -0.70019 -0.69478 -0.68451 -0.67995 -0.65084 -0.63285 -0.59842 -0.58229 -0.57361 -0.55694 -0.54681 -0.53595 -0.52492 -0.50024 -0.49638 -0.48270 -0.46136 -0.44431 -0.42780 -0.42702 -0.41672 -0.41544 -0.41039 -0.40539 -0.40092 -0.38909 -0.38215 -0.38056 -0.37784 -0.36745 -0.36197 -0.35011 -0.34454 -0.34025 -0.33469 -0.33154 -0.32410 -0.32199 -0.31971 -0.31475 -0.31189 -0.31062 -0.30349 -0.29396 -0.29040 -0.27666 -0.27026 -0.26514 -0.25241 -0.23574 -0.23134 -0.22428 -0.20055 -0.19865 -0.16685 -0.04801 -0.04455 -0.02870 0.05442 0.05591 0.06933 0.07634 0.08333 0.09310 0.09459 0.10123 0.10385 0.10796 0.11695 0.11872 0.12292 0.12390 0.12549 0.13094 0.13314 0.13479 0.14255 0.14541 0.14854 0.15096 0.15572 0.15951 0.16510 0.16884 0.16995 0.17598 0.17825 0.18291 0.18473 0.19082 0.19777 0.20102 0.20251 0.20797 0.21154 0.21401 0.21674 0.21955 0.22835 0.23087 0.23804 0.24498 0.24789 0.25454 0.25688 0.26742 0.27066 0.28140 0.29194 0.29357 0.29654 0.30396 0.31635 0.31898 0.32467 0.33166 0.33654 0.34186 0.34328 0.34489 0.34857 0.35525 0.36201 0.36815 0.36974 0.37776 0.38224 0.38365 0.38566 0.39811 0.40102 0.40323 0.40922 0.42145 0.42770 0.43305 0.43815 0.44560 0.45579 0.46175 0.46340 0.47054 0.47234 0.48150 0.49435 0.50129 0.51169 0.51209 0.51952 0.54165 0.55420 0.56781 0.57810 0.58640 0.59646 0.60345 0.60903 0.61864 0.62742 0.64214 0.65682 0.67953 0.69542 0.70118 0.71800 0.73857 0.76833 0.77133 0.79396 0.80620 0.83008 0.85497 0.87149 0.87644 0.88408 0.89577 0.90424 0.91208 0.91764 0.91832 0.93621 0.94733 0.95520 0.96426 0.97937 0.98570 1.00280 1.01188 1.01949 1.02801 1.04215 1.05481 1.07199 1.07882 1.08354 1.09599 1.09941 1.11610 1.12169 1.12443 1.13103 1.13987 1.14636 1.15585 1.16622 1.18464 1.19393 1.20218 1.21535 1.22858 1.25955 1.27272 1.27411 1.31871 1.34070 1.37620 1.39029 1.43411 1.43714 1.49177 1.50993 1.51809 1.53552 1.60501 1.71354 1.79195 22.33534 22.47766 22.49319 22.53921 22.55317 22.55685 22.57603 22.59455 22.61595 22.63924 22.64663 22.65705 22.68098 22.69516 22.69914 22.71460 22.75937 22.79192 31.47894 31.55617 41.52725 41.59772 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 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 H H H H H H -0.245814 -0.257028 -0.089177 -0.614742 0.162259 -0.051056 -0.510161 -0.406663 0.321788 -0.398508 0.115106 -0.805855 -0.346010 -0.330948 -0.727987 -0.364222 -0.371333 -0.321761 -0.326831 -0.264391 -0.263238 -0.245223 0.240510 0.209459 0.233584 0.192445 0.258645 0.222569 0.201219 0.228702 0.242131 0.225606 0.189796 0.215369 0.202099 0.189443 0.226547 0.212874 0.212288 0.253694 0.225363 0.191067 0.213449 0.212924 0.190241 0.326769 0.337986 0.229681 0.226088 0.231244 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 O O N N C C C C C C C C C C C C C C C C C C -0.245814 -0.257028 -0.089177 0.050013 0.162259 0.189454 -0.067118 0.044426 0.321788 0.025281 0.115106 -0.109414 0.059155 0.060594 -0.076277 -0.110529 -0.145969 0.082756 0.076334 -0.034710 -0.037149 -0.013979 0.00000 -1.03752727e+00 -1.09306718e+00 -1.55700273e-01 2.39108051e+02 1.83482940e+01 1.94709113e+02 5.84402896e-01 1.59037548e+01 1.92000109e+02 -8.4965 -3.9374 -0.0008 -0.0006 -0.0003 1.0560 12.3395 29.1338 41.8635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6915 29.0408 41.2559 47.5240 60.4369 70.0576 87.3236 90.6792 118.4508 141.3182 154.6233 173.4966 208.0486 225.4546 232.2580 239.8435 255.1906 262.1897 284.4477 312.4403 315.8491 325.9648 347.1212 361.1765 389.1597 405.0662 408.2703 426.5983 445.6686 469.3407 474.8624 528.5899 534.9667 581.9404 590.5537 595.5084 617.0649 624.5062 680.7464 707.9719 739.5082 753.9832 770.5013 776.2871 783.9142 807.8713 838.1963 842.2796 855.7808 884.4630 902.2640 910.4616 934.0561 964.5674 979.9011 988.5241 990.9887 996.5761 999.4822 1027.3753 1030.4000 1033.8948 1039.6431 1052.2009 1059.2646 1063.5932 1075.6634 1091.4828 1096.4087 1097.5378 1115.2240 1128.9672 1143.6508 1159.3566 1171.2111 1174.9272 1185.9597 1189.7940 1202.3873 1225.4605 1255.7108 1262.8934 1269.2323 1288.7572 1293.8479 1304.7560 1310.4236 1325.4264 1328.2420 1329.8100 1334.9398 1345.2310 1350.3877 1363.2798 1370.7987 1373.8794 1386.2328 1392.8835 1397.5643 1432.5956 1443.1016 1446.7256 1451.8324 1458.3694 1465.8619 1467.8821 1473.3667 1479.2005 1482.4055 1486.3960 1487.1690 1503.6767 1573.2155 1585.4128 1609.6715 1624.1156 2851.7055 2861.3623 2876.1279 2951.9427 2956.9123 2968.6258 2976.3391 2986.9445 2992.4181 3001.3375 3024.3885 3029.8081 3034.1467 3041.0809 3065.7945 3066.6467 3078.4251 3078.5154 3082.2974 3082.7847 3092.1802 3123.1776 3131.2024 3146.8935 3155.7836 3166.9669 3508.4165 3663.1458 2.9953 4.0457 3.9874 4.6814 3.0620 3.1813 4.4994 2.3797 3.8518 5.6573 3.6201 3.4491 3.5952 1.4972 1.6069 2.1636 3.0799 2.0019 1.7973 2.6454 3.0964 2.7442 2.1162 4.3935 2.2978 2.7814 2.8800 2.9431 3.5107 2.8353 3.2936 2.0129 1.2301 2.2799 2.7101 2.0954 4.4001 2.2338 3.8474 1.6827 4.6489 1.8054 2.0579 1.6715 1.6475 3.7498 1.8326 1.7370 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