Gaussian 09 GINC-KIMIK2063 CBGUSER 000222047 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,15,17,8,12,13,9,6,7,10,11,14,18,4,5,16,3,2,1/E:(6,7)(11,12)/CRV:4.3,8.3,17.3,19.1/rA:49OO1NCCCCCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s3;s3;s10;s11s12;s3;s7;s1s2s5;s8s9;s1s14;s15;s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21052.inp" -scrdir="/scratch/" chk=000222047.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222047 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 18 18 19 19 19 20 20 20 16 18 16 10 11 14 5 6 9 21 7 16 22 8 23 24 15 25 26 17 27 28 17 33 12 29 30 13 31 32 13 34 35 36 37 18 38 39 19 40 41 42 43 44 20 45 46 47 48 49 1.3786 1.4589 1.2079 1.5024 1.5013 1.4961 1.5454 1.5584 1.5163 1.1166 1.5387 1.5188 1.1223 1.5477 1.101 1.1036 1.5339 1.1097 1.1082 1.5077 1.1043 1.1041 1.3383 1.0765 1.545 1.1057 1.1107 1.5448 1.1116 1.104 1.5397 1.1015 1.1028 1.1016 1.1023 1.5344 1.1122 1.1109 1.5351 1.1078 1.1075 1.0773 1.1029 1.1043 1.5269 1.1081 1.1076 1.0959 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 11 5 5 5 6 6 9 4 4 4 7 7 16 4 4 4 8 8 23 5 5 5 15 15 25 6 6 6 17 17 27 4 4 17 3 3 3 12 12 29 3 3 3 13 13 31 10 10 10 13 13 34 11 11 11 12 12 36 3 3 3 18 18 38 7 7 7 19 19 40 1 1 2 8 8 9 1 1 1 14 14 43 15 15 15 20 20 45 19 19 19 47 47 48 1 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 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 11 14 14 6 9 21 9 21 21 7 16 22 16 22 22 8 23 24 23 24 24 15 25 26 25 26 26 17 27 28 27 28 28 17 33 33 12 29 30 29 30 30 13 31 32 31 32 32 13 34 35 34 35 35 12 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 2 5 5 9 42 42 14 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 118.3958 105.0907 112.0766 112.2732 112.3734 111.96 108.9911 104.1927 109.7365 109.4864 112.3973 108.5734 108.6549 108.5021 109.4617 109.2041 106.2638 110.6199 111.6849 111.3233 110.5777 106.4482 111.8837 109.7921 109.2942 110.1653 109.7148 105.8059 104.8464 111.5051 111.5908 111.1327 111.3205 106.5465 112.2636 120.1926 127.5401 108.2355 112.1215 106.4765 112.0147 110.7927 107.0731 108.2683 106.2655 112.2691 110.6845 112.3007 106.8943 105.9288 111.0792 110.9698 111.5359 111.0003 106.41 105.8037 111.1135 111.1058 111.5015 110.9526 106.4495 106.8718 113.8992 110.3259 110.0115 109.3452 106.3568 111.278 110.1608 110.0804 109.6915 109.8474 105.6297 121.7487 108.2746 129.9753 112.3014 120.1867 127.5118 108.6318 109.2535 101.9758 112.8325 112.8445 110.6848 111.6318 109.8454 109.9497 109.6913 109.6928 105.8667 111.1496 111.6673 111.6341 107.393 107.3691 107.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 18 18 16 16 16 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 16 16 16 22 22 22 4 4 7 7 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 4 4 33 33 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 10 10 10 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 15 15 15 45 45 45 46 46 46 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 5 14 43 44 12 29 30 12 29 30 13 31 32 13 31 32 18 38 39 18 38 39 7 16 22 7 16 22 7 16 22 8 23 24 8 23 24 8 23 24 17 33 17 33 17 33 15 25 26 15 25 26 15 25 26 1 2 1 2 1 2 17 27 28 17 27 28 17 27 28 19 40 41 19 40 41 19 40 41 9 42 9 42 9 42 8 42 8 42 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 1 43 44 1 43 44 1 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 49 0.5745 -179.8211 80.3782 -43.0933 -160.2592 -25.1601 -149.2127 93.9974 97.0473 -27.0053 -143.7953 25.4883 -93.4451 150.0291 -96.5915 144.4751 27.9493 87.4403 -34.2636 -153.777 -154.5436 83.7525 -35.7609 177.379 57.3413 -61.3239 -65.7579 174.2044 55.5391 55.5174 -64.5203 176.8145 125.0114 -114.0255 4.3463 3.5962 124.5593 -117.0689 -113.552 7.4111 125.7829 -124.4771 56.1672 -2.7876 177.8567 114.5338 -64.8219 170.4646 -66.8947 48.7437 -69.4563 53.1844 168.8227 49.6303 172.271 -72.0907 -113.7618 65.7991 123.8049 -56.6341 4.5564 -175.8826 -3.2233 117.1302 -123.849 -123.733 -3.3795 115.6414 118.1534 -121.4932 -2.4723 179.9339 58.0504 -58.0404 57.5059 -64.3775 179.5316 -58.5873 179.5293 63.4384 1.6305 -178.4952 -118.9699 60.9044 122.435 -57.6907 0.7604 -179.1026 -179.9419 0.195 15.2824 136.5561 -105.2815 139.3991 -99.3272 18.8352 -101.1108 20.1629 138.3253 -16.0965 -137.2699 104.4086 100.0017 -21.1716 -139.4931 -140.6185 98.2081 -20.1134 0.4746 121.3966 -120.1303 -120.5041 0.4179 118.8909 121.0187 -118.0593 0.4138 177.3528 -61.3469 65.0409 -58.5215 62.7788 -170.8334 57.9346 179.2348 -54.3773 179.646 -58.4501 57.6679 -58.1985 63.7053 179.8234 57.4853 179.3892 -64.4927 -179.9004 -59.9946 60.2463 58.1069 178.0127 -61.7464 -57.7745 62.1313 -177.6277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 13704 LenP2D= 42130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.43D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00086 0.00109 0.00277 0.00301 0.00305 0.00326 0.00372 0.00421 0.00515 0.00564 0.00978 0.00988 0.01222 0.01767 0.02007 0.02223 0.02343 0.03331 0.03384 0.03390 0.03483 0.03490 0.03797 0.03980 0.04219 0.04238 0.04320 0.04601 0.04693 0.04722 0.04784 0.04816 0.04837 0.04997 0.05032 0.05127 0.05255 0.05370 0.05488 0.05560 0.05607 0.05652 0.05720 0.05791 0.05831 0.06022 0.06148 0.06296 0.06819 0.07050 0.07206 0.07847 0.08167 0.08320 0.08335 0.08389 0.08477 0.08576 0.08933 0.09106 0.09621 0.10413 0.11527 0.11595 0.12147 0.12240 0.12277 0.12418 0.13936 0.14254 0.14455 0.15258 0.15974 0.15999 0.16001 0.16027 0.16187 0.18362 0.18977 0.19847 0.20925 0.21606 0.21803 0.21906 0.22024 0.22299 0.23520 0.24088 0.25098 0.25723 0.25974 0.26195 0.26458 0.27172 0.27541 0.28089 0.28881 0.29011 0.29127 0.29405 0.29680 0.30020 0.30570 0.30956 0.31133 0.31238 0.31754 0.31903 0.32454 0.32522 0.32597 0.32633 0.32781 0.32802 0.32852 0.32853 0.32873 0.32897 0.33070 0.33181 0.33199 0.33235 0.33266 0.33289 0.33376 0.33424 0.33453 0.33516 0.33519 0.33599 0.34122 0.34129 0.34136 0.34553 0.36368 0.36466 0.38895 0.50636 0.54803 0.93592 RFO step: Lambda=-5.42102674D-09. 1 2 3 0.00205065 0.00000128 0.00000000 0.00000064 0.00000010 0.00000010 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 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 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2.10749 2.08789 2.92074 2.09717 2.09748 2.07052 2.08555 2.07854 2.91739 2.09578 2.09653 2.08913 2.09098 2.09101 2.02827 1.81042 1.97614 2.00135 1.98072 1.99517 1.85878 1.79023 1.92438 1.91482 1.96136 1.89222 1.89544 1.91025 1.91833 1.88450 1.85378 1.95721 1.90124 1.96521 1.91154 1.87425 1.98668 1.89552 1.89517 1.91240 1.90020 1.87035 1.79843 1.95086 1.96258 1.92568 1.96887 1.85946 1.95768 2.14723 2.17695 1.86766 1.92510 1.89958 1.96376 1.92167 1.88546 1.84665 1.89162 1.93499 1.91597 1.98939 1.88334 1.82945 1.92833 1.94687 1.94367 1.94322 1.87351 1.80643 1.96159 1.91982 1.96558 1.93084 1.87974 1.89881 1.97989 1.90150 1.89971 1.90569 1.87721 1.96657 1.91478 1.91236 1.90078 1.90854 1.85759 2.14627 1.94803 2.18871 1.95334 2.14649 2.18254 1.92540 1.90229 1.83241 1.93215 1.94235 1.92654 1.97068 1.90397 1.90605 1.91222 1.91216 1.85517 1.94642 1.93773 1.93616 1.88159 1.88103 1.87814 0.02446 -3.13592 1.50761 -0.61724 -2.68127 -0.55950 -2.70088 1.51669 1.62071 -0.52068 -2.58629 0.69829 -1.35572 2.86349 -1.46559 2.76358 0.69961 1.50404 -0.61295 -2.70325 -2.70622 1.45998 -0.63032 3.12464 1.01095 -1.03247 -1.11339 3.05612 1.01269 1.00408 -1.10960 3.13016 2.49760 -1.63201 0.44014 0.33618 2.48975 -1.72128 -1.70214 0.45144 2.52359 -2.36809 0.82642 -0.21631 2.97819 1.82883 -1.25985 3.08921 -1.05857 0.96971 -1.09066 1.04474 3.07303 0.97621 3.11162 -1.14328 -1.93732 1.18494 2.20092 -0.96001 0.11312 -3.04781 -0.33657 1.73105 -2.46153 -2.48512 -0.41751 1.67310 1.71404 -2.50153 -0.41092 -3.10710 1.05527 -0.97810 1.05000 -1.07081 -3.10418 -0.99040 -3.11121 1.13860 0.21456 -2.96844 -1.87056 1.22962 2.33527 -0.84774 0.00197 -3.09719 3.08958 -0.00958 0.20969 2.30537 -1.89532 2.32681 -1.86070 0.22181 -1.85214 0.24354 2.32604 -0.55882 -2.68433 1.50461 1.47881 -0.64670 -2.74094 -2.68952 1.46815 -0.62609 0.20472 2.32755 -1.85104 -1.88072 0.24212 2.34671 2.31213 -1.84822 0.25637 -3.03246 -0.92538 1.22403 -0.86712 1.23995 -2.89382 1.17746 -2.99865 -0.84924 -3.13988 -1.00939 1.01139 -1.01114 1.11935 3.14013 1.01215 -3.14055 -1.11977 3.13772 -1.04674 1.04077 1.01187 3.11059 -1.08508 -1.01699 1.08173 -3.11394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.008947 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.978588e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 18 18 19 19 19 20 20 20 16 18 16 10 11 14 5 6 9 21 7 16 22 8 23 24 15 25 26 17 27 28 17 33 12 29 30 13 31 32 13 34 35 36 37 18 38 39 19 40 41 42 43 44 20 45 46 47 48 49 1.3997 1.4946 1.2556 1.4977 1.4908 1.4853 1.5663 1.5676 1.5264 1.112 1.5531 1.5245 1.106 1.5614 1.1038 1.1065 1.5453 1.1083 1.107 1.5224 1.1098 1.1065 1.3582 1.095 1.5759 1.1034 1.1057 1.5609 1.1077 1.1032 1.5625 1.1045 1.1037 1.1042 1.1055 1.5402 1.1152 1.1049 1.5456 1.1098 1.1099 1.0957 1.1036 1.0999 1.5438 1.109 1.1094 1.1055 1.1065 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 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 16 10 10 11 5 5 5 6 6 9 4 4 4 7 7 16 4 4 4 8 8 23 5 5 5 15 15 25 6 6 6 17 17 27 4 4 17 3 3 3 12 12 29 3 3 3 13 13 31 10 10 10 13 13 34 11 11 11 12 12 36 3 3 3 18 18 38 7 7 7 19 19 40 1 1 2 8 8 9 1 1 1 14 14 43 15 15 15 20 20 45 19 19 19 47 47 48 1 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 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 11 14 14 6 9 21 9 21 21 7 16 22 16 22 22 8 23 24 23 24 24 15 25 26 25 26 26 17 27 28 27 28 28 17 33 33 12 29 30 29 30 30 13 31 32 31 32 32 13 34 35 34 35 35 12 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 2 5 5 9 42 42 14 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 116.2114 103.7312 113.2235 114.666 113.4946 114.3059 106.4975 102.5732 110.2589 109.715 112.3729 108.4121 108.5937 109.4573 109.9214 107.9723 106.2128 112.1385 108.9348 112.5976 109.523 107.3871 113.8247 108.6039 108.5919 109.5701 108.8754 107.1623 103.0427 111.7764 112.447 110.334 112.8063 106.5399 112.1673 123.024 124.7334 107.0105 110.2996 108.8368 112.5136 110.1045 108.0301 105.8067 108.3805 110.8654 109.7766 113.985 107.9079 104.8214 110.4846 111.5459 111.3626 111.3403 107.3448 103.5 112.3901 109.9978 112.619 110.6306 107.7007 108.7903 113.4401 108.946 108.8484 109.1866 107.559 112.6774 109.7066 109.5691 108.9069 109.3511 106.4339 122.9707 111.6115 125.408 111.9177 122.985 125.0506 110.3225 108.9935 104.988 110.7048 111.286 110.3801 112.9115 109.0881 109.209 109.5623 109.5594 106.2933 111.5222 111.0238 110.9332 107.8073 107.7756 107.6091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 18 18 16 16 16 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 16 16 16 22 22 22 4 4 7 7 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 4 4 33 33 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 10 10 10 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 15 15 15 45 45 45 46 46 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 16 16 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 5 14 43 44 12 29 30 12 29 30 13 31 32 13 31 32 18 38 39 18 38 39 7 16 22 7 16 22 7 16 22 8 23 24 8 23 24 8 23 24 17 33 17 33 17 33 15 25 26 15 25 26 15 25 26 1 2 1 2 1 2 17 27 28 17 27 28 17 27 28 19 40 41 19 40 41 19 40 41 9 42 9 42 9 42 8 42 8 42 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 1 43 44 1 43 44 1 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 1.3794 -179.7072 86.3563 -35.3933 -153.6498 -32.0397 -154.7302 86.9183 92.8733 -29.8172 -148.1687 40.0027 -77.6831 164.0608 -83.9763 158.3379 40.0818 86.1737 -35.1227 -154.8908 -155.0573 83.6463 -36.1218 178.9638 57.8541 -59.2175 -63.8567 175.0336 57.962 57.4624 -63.6472 179.2811 143.0949 -93.5161 25.2108 19.2603 142.6493 -98.6238 -97.5311 25.8579 144.5848 -135.6826 47.3403 -12.3899 170.6331 104.7901 -72.187 176.9536 -60.7032 55.5105 -62.5379 59.8052 176.0189 55.8937 178.2368 -65.5495 -110.8936 67.9879 126.2133 -54.9051 6.5763 -174.5421 -19.2855 99.1811 -141.0347 -142.3862 -23.9196 95.8646 98.2077 -143.3257 -23.5416 -178.0637 60.4232 -56.0805 60.1267 -61.3864 -177.8902 -56.7782 -178.2913 65.2049 12.2978 -170.074 -107.1721 70.4562 133.8038 -48.568 0.1074 -177.4623 177.0233 -0.5465 11.9941 132.0664 -108.6156 133.2953 -106.6323 12.6856 -106.14 13.9324 133.2503 -32.0241 -153.8058 86.2034 84.7228 -37.0589 -157.0497 -154.1047 84.1136 -35.8772 11.7449 133.3731 -106.0422 -107.7408 13.8874 134.4721 132.4908 -105.881 14.7037 -173.7587 -53.0275 70.1205 -49.6932 71.038 -165.814 67.4567 -171.8122 -48.6642 -179.9155 -57.848 57.934 -57.9495 64.1181 179.9001 57.9784 -179.9541 -64.1721 179.759 -59.9926 59.6124 57.9583 178.2066 -62.1883 -58.2874 61.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.676995 6.991947 8.184716 6.524706 6.111544 6.918382 3.811662 3.821380 9.595928 8.229132 8.603377 2.528869 2.531092 0.000000 5.987861 6.194208 7.357732 6.727110 5.327451 7.906466 4.280774 8.929782 7.041957 7.854988 7.493692 7.532049 7.085388 6.142499 2.843779 5.714423 8.266151 6.798493 2.198496 1.106498 7.039805 5.206001 8.467778 7.645743 4.821509 4.456638 9.761588 9.477050 7.644855 8.955714 8.592756 7.131665 6.559677 8.524907 6.920418 7.781420 6.043637 5.386569 5.796188 3.163419 2.620078 8.888868 7.459146 7.494968 3.108434 2.547705 1.787372 0.000000 5.713185 5.458269 6.390495 6.754721 5.338171 7.934030 4.276427 9.143394 7.382219 6.628496 6.486907 6.097476 5.803437 5.371378 2.839426 5.319711 8.667533 6.235594 2.197361 1.106514 6.837728 5.509782 8.278044 7.768289 4.469670 4.791377 9.856495 9.792900 6.433312 7.728708 7.570710 6.338394 7.024887 7.019008 5.372660 6.467809 4.768842 4.439058 5.250584 2.607374 3.163184 9.432584 6.732249 7.082717 2.547693 3.108014 1.787024 1.785917 0.000000 0.4150925 0.1625712 0.1259022 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= 246 247 247 248 248 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 13672 LenP2D= 41941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.50D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -868.730039190725 -868.805743382711 -0.075704191986 -869.076099152056 -0.270355769345 -867.908135731401 1.167963420654 -869.052872925873 -1.144737194471 -869.193222649215 -0.140349723342 -869.193755763473 -0.000533114258 -869.194049167380 -0.000293403908 -869.194075699714 -0.000026532333 -869.194107845532 -0.000032145818 -869.194110756225 -0.000002910693 -869.194109946259 0.000000809966 -869.194111088870 -0.000001142611 -869.194111159367 -0.000000070497 -869.194111160050 -0.000000000683 -869.194111160176 -0.000000000126 -869.194111160220 -0.000000000045 -869.194111160 17 8.654158437217e+02 -5.235292621354e+03 1.894743985400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 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. -1.46572445e-01 -3.05462351e-01 3.40759795e-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 8 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 0.009878580 0.007262222 0.018380848 -0.019179770 -0.018640269 -0.065699747 0.011458635 -0.018911944 0.003150407 0.000282812 0.000605125 -0.006625351 0.003074279 -0.004715856 -0.000496171 -0.002391396 0.002946935 -0.003389892 0.003796325 -0.001364163 -0.000590175 0.000279518 0.009385231 -0.000162958 -0.010592811 -0.007039433 -0.005786758 -0.004300331 0.016187972 0.000601135 -0.008580028 0.014657811 0.004959720 -0.000508244 -0.004914005 -0.009855452 -0.004862037 -0.009487418 0.003927645 -0.005845160 0.006973928 0.001060949 0.002388455 -0.002385290 -0.002474691 0.023739511 0.013742045 0.056982171 0.000903377 0.013616795 0.002112097 -0.001216315 0.002137199 0.005562985 -0.000590948 -0.000644060 -0.000365138 0.000121874 -0.006352077 0.000834525 -0.002315343 -0.001472293 0.004347200 -0.002789988 -0.001702262 -0.010701652 -0.000516607 0.000890225 -0.001603262 -0.000289339 -0.001903908 0.001149081 -0.001424599 0.001246037 0.000565159 -0.001463033 -0.000636869 0.001931605 0.001817840 0.002424489 -0.000823111 0.000995735 0.002402029 0.001778048 0.001172709 0.000771677 0.003710739 0.000073678 -0.002768237 -0.002314701 -0.001009186 -0.004150932 -0.000321134 0.002503434 0.002711591 -0.000706627 0.009536371 -0.009049592 0.001921218 -0.001197532 0.000903296 -0.001411078 0.001265159 -0.000832522 -0.000072444 -0.001948118 -0.000199572 0.000874342 0.001576681 -0.001284689 0.000165108 -0.000073579 0.000499136 -0.002455673 -0.001765291 0.004687496 -0.002371861 -0.001246700 -0.000760923 -0.001212093 0.001483221 0.000241183 0.000974448 0.012430375 -0.001233710 0.004838560 -0.003492110 -0.000587930 -0.001378760 -0.007843917 -0.002428499 -0.003354038 -0.000543978 0.000911962 -0.000704365 0.001094047 0.000982018 0.000508160 0.000724106 -0.006840686 0.000123821 0.001867734 0.002547642 0.006012021 -0.006478096 0.001573099 -0.001594858 0.065699747 0.009236246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.209290831216 -869.209298941848 -0.000008110631 -869.209298841331 0.000000100516 -869.209298978705 -0.000000137373 -869.209298986868 -0.000000008163 -869.209298990151 -0.000000003283 -869.209298990271 -0.000000000120 -869.209298990263 0.000000000008 -869.209298990 8 8.646761902289e+02 -5.208820663740e+03 1.881934633206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800315 -18.754156 -13.987285 -10.018988 -9.944225 -9.921259 -9.914891 -9.911901 -9.910914 -9.906348 -9.895932 -9.893669 -9.893020 -9.892451 -9.891106 -9.889951 -9.888391 -9.888185 -9.887335 -9.879423 -0.999410 -0.922362 -0.843639 -0.768757 -0.730372 -0.710529 -0.695199 -0.661128 -0.647414 -0.641420 -0.633769 -0.605301 -0.581754 -0.545485 -0.520397 -0.517612 -0.508330 -0.504999 -0.483330 -0.471851 -0.451910 -0.443406 -0.439359 -0.427287 -0.414269 -0.410066 -0.402281 -0.395482 -0.389085 -0.375738 -0.373614 -0.371375 -0.358930 -0.351445 -0.346274 -0.337987 -0.330837 -0.323875 -0.314705 -0.314000 -0.311556 -0.306174 -0.301826 -0.299647 -0.296730 -0.295160 -0.294100 -0.292076 -0.286205 -0.279926 -0.275269 -0.274518 -0.264694 -0.250965 -0.223214 -0.205305 -0.164502 -0.042527 -0.013952 0.047391 0.072394 0.085811 0.087922 0.095762 0.096197 0.099162 0.101656 0.103732 0.109860 0.116921 0.118138 0.119822 0.125142 0.127967 0.131008 0.135477 0.140928 0.146275 0.149977 0.156877 0.158020 0.161349 0.169018 0.169843 0.171450 0.176856 0.179838 0.181103 0.186180 0.188100 0.192279 0.201457 0.202840 0.212167 0.214916 0.219691 0.226196 0.229529 0.232920 0.234399 0.242948 0.251128 0.254897 0.256430 0.261260 0.266125 0.272795 0.275825 0.280348 0.284731 0.289100 0.292359 0.296415 0.296684 0.299621 0.304506 0.315170 0.316298 0.324629 0.329994 0.333409 0.342743 0.342874 0.355462 0.358529 0.364563 0.373111 0.379533 0.388688 0.395092 0.399197 0.400846 0.407215 0.412781 0.421375 0.425699 0.432628 0.435465 0.446003 0.448217 0.452349 0.457787 0.475175 0.480987 0.497035 0.499974 0.503360 0.518388 0.520684 0.525565 0.532605 0.537792 0.547448 0.577582 0.578764 0.595143 0.623307 0.653218 0.664188 0.722907 0.738163 0.743363 0.755598 0.777401 0.795411 0.818978 0.835367 0.852710 0.866127 0.871304 0.881278 0.902934 0.909865 0.922466 0.943919 0.954621 0.957197 0.961597 0.968055 0.983321 0.988171 1.004664 1.012064 1.020225 1.039317 1.045233 1.057661 1.067659 1.075840 1.086249 1.094328 1.106110 1.114155 1.122947 1.128548 1.139925 1.144008 1.156216 1.163647 1.179000 1.196765 1.209152 1.222276 1.231098 1.240266 1.256730 1.267443 1.290599 1.299727 1.351869 1.395754 1.419196 1.455849 1.503431 1.513981 1.571838 1.764501 1.785735 22.383267 22.472452 22.478877 22.528681 22.539141 22.582612 22.595935 22.605577 22.612257 22.626653 22.645789 22.661599 22.674357 22.679404 22.693432 22.701790 22.728675 31.537009 41.535027 41.577736 29.115496 29.116801 22.049583 15.955940 15.957930 15.957808 15.958205 15.956295 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85923 0.95160 0.90766 1.03182 1.19400 1.18242 0.23620 0.40212 0.36678 1.13252 0.85915 0.97421 0.85358 1.24451 1.07331 1.06195 0.40548 0.39065 0.25377 1.15946 0.83083 0.83796 0.73920 0.89015 1.20650 0.89469 0.04105 0.43620 0.04029 1.17436 0.81406 0.72624 0.59976 0.84945 0.86163 0.89960 0.04892 0.00557 0.15573 1.17431 0.81396 0.72487 0.61904 0.83633 0.87787 0.91642 0.01886 0.06035 0.14860 1.17431 0.81420 0.72293 0.65357 0.88081 0.84260 0.92941 0.12559 0.09900 0.24411 1.17429 0.81415 0.72176 0.65080 0.90198 0.84172 0.91475 0.18286 0.06405 0.17356 1.17430 0.81424 0.72670 0.64282 0.84522 0.89940 0.91700 0.07994 0.15408 0.20793 1.17448 0.81408 0.75698 0.49556 0.87681 0.93801 0.76451 0.07315 0.11226 0.23357 1.17437 0.81417 0.73415 0.64060 0.94313 0.87624 0.79918 0.21782 0.14759 0.08770 1.17438 0.81417 0.73586 0.62566 0.85859 0.85358 0.90518 0.16658 0.11550 0.19202 1.17434 0.81427 0.72648 0.61265 0.90670 0.86961 0.86958 0.21067 0.13304 0.12160 1.17433 0.81427 0.72753 0.60879 0.91970 0.88147 0.84659 0.24383 0.13493 0.09391 1.17434 0.81418 0.73596 0.61897 0.80618 0.89517 0.93043 0.02963 0.14883 0.17647 1.17430 0.81421 0.72348 0.62365 0.89405 0.86305 0.89788 0.15737 0.04227 0.16048 1.17468 0.81376 0.80568 0.29475 0.88722 0.72770 0.80624 0.06346 0.14371 0.07167 1.17450 0.81413 0.75661 0.52157 0.91445 0.89818 0.75556 0.14974 0.02042 0.23999 1.17447 0.81403 0.75177 0.62234 0.67554 0.91920 0.97603 0.03818 0.14225 0.20528 1.17431 0.81428 0.72379 0.61168 0.89329 0.85573 0.90131 0.15038 0.07014 0.16318 1.17426 0.81436 0.72484 0.68520 0.89730 0.90150 0.90043 0.19694 0.20076 0.20343 0.51178 0.24646 0.51194 0.23843 0.51557 0.26169 0.51407 0.25543 0.51085 0.27041 0.51588 0.27679 0.51067 0.27299 0.51313 0.27205 0.51554 0.25232 0.51766 0.24890 0.51652 0.26841 0.51705 0.25304 0.51581 0.24782 0.51533 0.26452 0.51560 0.25473 0.51402 0.26874 0.51609 0.26149 0.51356 0.26768 0.51614 0.26960 0.51441 0.28561 0.51325 0.29477 0.51442 0.25721 0.51066 0.25482 0.51501 0.24671 0.51392 0.28551 0.51404 0.29279 0.51134 0.27194 0.51097 0.27849 0.51090 0.27949 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 O 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 -0.264251 -0.249130 -0.076341 -0.135305 -0.190610 -0.486527 -0.439918 -0.461646 -0.239410 -0.434974 -0.441523 -0.438939 -0.445348 -0.330165 -0.350732 0.211120 -0.245145 -0.319096 -0.358085 -0.699026 0.241763 0.249627 0.222738 0.230502 0.218740 0.207329 0.216337 0.214821 0.232143 0.233438 0.215075 0.229916 0.236373 0.220147 0.229668 0.217241 0.222421 0.218760 0.214265 0.199981 0.191979 0.228371 0.234517 0.238286 0.200572 0.193163 0.216722 0.210545 0.209610 0.00000 -1.20333178e-01 -2.71461318e-01 4.17217072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3059 -0.6900 1.0605 1.3016 -112.7641 -121.0324 -126.5311 4.0266 0.5715 -1.7698 7.3451 -0.9232 -6.4219 4.0266 0.5715 -1.7698 -11.7612 24.8754 -13.2024 25.9942 -4.6780 -6.9574 -8.2858 5.2684 -11.7951 -0.7428 -7577.3115 -3234.8338 -699.8094 -426.5347 72.4986 -505.5018 302.6440 -9.0128 288.9662 -1857.6237 -1444.5319 -662.1378 81.3191 1.5578 -192.9898 0 -869.209299 7.224E-9 7.387E-6 5.4609002,-0.6863528,-4.7745474,2.9936943,0.4248667,-1.3157951 C01 [X(C17H29N1O2)] -0.1203332 -0.2714613 0.4172171 @ -0.000003746 -0.000005201 -0.000001682 0.000011606 0.000004380 0.000015474 0.000008872 -0.000032459 -0.000007545 -0.000012013 -0.000022761 0.000007322 0.000019421 0.000036395 -0.000009850 0.000001321 0.000001738 -0.000001349 -0.000008329 -0.000016819 0.000007048 0.000000045 -0.000002308 -0.000001211 0.000001286 -0.000000119 0.000001270 -0.000001223 0.000005002 0.000014400 0.000003561 0.000016885 -0.000006631 0.000002659 -0.000002520 -0.000000679 -0.000000468 -0.000000345 -0.000005784 -0.000022321 0.000019127 -0.000004893 0.000002776 0.000006217 0.000003755 -0.000013904 -0.000007684 -0.000020461 0.000000248 -0.000000598 -0.000002231 0.000006980 0.000005257 -0.000000203 -0.000000787 -0.000001126 0.000006348 0.000000751 0.000004645 0.000007749 0.000004056 -0.000001565 -0.000000706 -0.000000553 -0.000000936 0.000000589 -0.000000836 -0.000001269 -0.000002822 -0.000002257 -0.000000338 -0.000002865 0.000001407 -0.000001124 0.000002850 -0.000000056 0.000001949 0.000005406 0.000002278 -0.000001927 -0.000003802 -0.000000438 0.000002045 -0.000006023 0.000000396 -0.000002140 -0.000003602 -0.000000838 -0.000003497 -0.000010287 -0.000004242 0.000001736 -0.000003361 -0.000002853 0.000001346 -0.000004354 0.000000569 -0.000000540 0.000002466 0.000002097 -0.000003342 -0.000003903 0.000000318 -0.000005219 -0.000000134 0.000001514 0.000000662 -0.000000637 0.000001608 0.000000167 0.000000747 0.000006263 -0.000003277 -0.000001678 0.000001871 -0.000000471 -0.000002030 -0.000001376 -0.000000934 0.000003616 -0.000002712 0.000003475 0.000003232 0.000000537 0.000002044 -0.000000928 -0.000000184 -0.000004323 -0.000006122 -0.000000048 0.000001913 -0.000007193 0.000000918 -0.000001200 0.000007692 -0.000000209 0.000002066 0.000008525 -0.000001141 0.000001429 0.000009750 -0.000001386 0.000003977 0.000007583 -0.000001438 0.000001593 0.000007145 250.18739999999985 AuxInfo=1/0/N:20,19,15,17,8,12,13,9,6,7,10,11,14,18,4,5,16,3,2,1/E:(6,7)(11,12)/CRV:4.3,8.3,17.3,19.1/rA:49OO1NCCCCCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s3;s3;s10;s11s12;s3;s7;s1s2s5;s8s9;s1s14;s15;s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222047 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,15,17,8,12,13,9,6,7,10,11,14,18,4,5,16,3,2,1/E:(6,7)(11,12)/CRV:4.3,8.3,17.3,19.1/rA:49OO1NCCCCCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s3;s3;s10;s11s12;s3;s7;s1s2s5;s8s9;s1s14;s15;s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22130.inp" -scrdir="/scratch/" chk=000222047-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 000222047 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000063 0.108302 0.024721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.476253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.0005053451 258 596 258 77 77 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 49 49 49 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,15,17,8,12,13,9,6,7,10,11,14,18,4,5,16,3,2,1/E:(6,7)(11,12)/CRV:4.3,8.3,17.3,19.1/rA:49OO1NCCCCCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s3;s3;s10;s11s12;s3;s7;s1s2s5;s8s9;s1s14;s15;s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334151 0.000000 3.781504 4.302963 0.000000 3.421408 3.108068 6.918436 0.000000 2.419713 2.473596 5.880317 1.566284 0.000000 3.432235 3.655803 6.898337 1.567621 2.620761 0.000000 3.553823 3.022878 6.459140 2.591776 1.553120 4.000031 0.000000 4.920191 5.143580 8.433050 2.502439 3.829077 1.561394 5.012135 0.000000 4.693911 4.569597 8.327257 1.526388 2.598309 2.414344 3.161880 2.388787 0.000000 4.465904 4.182046 1.497679 7.133346 6.237020 7.211057 6.675196 8.755760 8.611236 0.000000 4.969758 5.579936 1.490826 8.183847 7.004933 8.251067 7.410827 9.780473 9.533023 2.350656 0.000000 5.461590 4.983003 2.471310 8.016753 6.966454 8.337904 7.078998 9.894815 9.433789 1.575884 2.452810 0.000000 5.604134 5.686955 2.434461 8.503940 7.268363 8.822346 7.366951 10.377984 9.841136 2.486851 1.560873 1.562464 0.000000 2.491023 3.346280 1.485266 5.698171 4.528654 5.814036 5.106510 7.345259 7.033221 2.490651 2.505340 3.288448 3.175278 0.000000 3.728537 3.575623 6.013828 3.984665 2.595966 5.216098 1.545293 6.333860 4.567271 6.357819 6.697055 6.501592 6.529595 4.646132 0.000000 1.399662 1.255568 4.470622 2.507146 1.524516 3.014933 2.512718 4.520514 3.898467 4.754734 5.696168 5.602581 6.008069 3.231574 3.066012 0.000000 5.369565 5.477692 9.053979 2.395645 3.659307 2.414265 4.472091 1.522434 1.358227 9.388925 10.317925 10.356711 10.773374 7.819207 5.833729 4.784220 0.000000 1.494607 2.758278 2.460097 4.685117 3.805153 4.501720 4.794427 6.013961 6.064274 3.219865 3.784522 4.419283 4.603766 1.540237 4.785329 2.457816 6.671147 0.000000 5.241047 4.761553 7.108125 5.162499 3.970796 6.543912 2.572629 7.542542 5.518294 7.306127 7.618028 7.159915 7.175873 5.849932 1.545589 4.490081 6.846880 6.192527 0.000000 5.950299 5.740724 7.186524 6.515182 5.170580 7.789880 3.953596 8.862126 6.924273 7.476826 7.392260 7.076221 6.820552 6.033370 2.574895 5.467545 8.219017 6.703171 1.543818 0.000000 3.904644 2.855707 7.019012 1.111977 2.163079 2.213846 2.769315 3.074341 2.170599 6.997361 8.319655 7.826667 8.496429 5.914409 4.230020 2.728802 3.029435 4.970230 5.239260 6.655660 0.000000 2.398068 3.320037 6.036467 2.186628 1.106046 2.845111 2.192293 3.904914 2.824048 6.638244 7.070050 7.392801 7.484105 4.613163 2.820459 2.141976 3.697643 3.890958 4.254416 5.282186 3.076521 0.000000 3.507554 3.395040 6.543701 2.231586 3.176562 1.103805 4.522970 2.231782 3.324111 6.701982 7.972079 7.918537 8.549746 5.643967 5.703958 3.078745 3.325292 4.257443 7.033391 8.258193 2.413377 3.595833 0.000000 2.873682 3.811964 6.434639 2.192623 2.635616 1.106532 4.156183 2.194795 2.980847 6.964030 7.724276 8.123003 8.434702 5.310853 5.122018 2.910920 2.983890 3.976669 6.562112 7.660782 3.050811 2.469756 1.781228 0.000000 4.011713 2.762552 6.554273 2.824275 2.176854 4.276487 1.108268 5.303681 3.532104 6.517576 7.553161 6.861612 7.360078 5.340251 2.182543 2.735075 4.839784 5.056380 2.820091 4.254557 2.543046 3.095573 4.589696 4.647198 0.000000 4.425609 4.041101 7.522451 2.781861 2.175731 4.258666 1.106957 4.957100 2.767723 7.778514 8.452665 8.172186 8.418662 6.137738 2.172570 3.464515 4.100173 5.765956 2.782186 4.225542 3.057672 2.547671 4.955519 4.478045 1.782589 0.000000 5.643911 5.525951 8.951342 3.104006 4.575259 2.226022 5.670500 1.109756 3.045871 9.122737 10.356202 10.293011 10.915256 7.967982 7.077243 5.126381 2.173374 6.602022 8.222746 9.601591 3.320482 4.834451 2.434604 3.059884 5.771347 5.634780 0.000000 5.264779 5.879408 8.749199 3.401375 4.514679 2.231932 5.798798 1.106460 3.232730 9.207684 10.068517 10.419556 10.806019 7.687870 7.000801 5.140155 2.201806 6.301373 8.277107 9.516319 4.100959 4.355140 2.845306 2.391161 6.214012 5.738220 1.776215 0.000000 3.968163 3.253303 2.146417 6.262827 5.492218 6.387724 5.941685 7.920107 7.760349 1.103384 3.297140 2.243313 3.344071 2.562183 5.829236 4.001839 8.543186 2.902655 6.807009 7.187643 6.029378 6.027141 5.832324 6.270907 5.682656 7.040759 8.223387 8.452074 0.000000 5.220004 4.961240 2.129537 7.847104 7.084745 7.759853 7.633656 9.267392 9.353037 1.105690 2.811972 2.214460 3.127398 3.367559 7.409839 5.569695 10.033818 3.854012 8.387545 8.581929 7.682167 7.485491 7.137018 7.521413 7.445774 8.731940 9.556858 9.669422 1.787520 0.000000 5.787376 6.392676 2.119202 9.020161 7.928153 8.957231 8.421298 10.470866 10.404794 2.718437 1.107702 2.897480 2.198487 3.408147 7.773460 6.563680 11.118418 4.468884 8.712435 8.491427 9.136064 7.994943 8.591317 8.421263 8.532927 9.472484 10.998150 10.709205 3.778123 2.735813 0.000000 4.955055 5.948419 2.147357 8.276240 7.007957 8.340913 7.421223 9.830104 9.531887 3.328316 1.103183 3.422792 2.247945 2.650146 6.589483 5.838403 10.302632 3.939412 7.527346 7.190070 8.546683 6.907254 8.190778 7.700499 7.716596 8.400857 10.503246 10.043264 4.154003 3.845585 1.787601 0.000000 5.279940 5.038861 8.836091 2.313193 2.960656 3.468351 2.979643 3.442102 1.095050 9.104836 9.954571 9.775590 10.136080 7.486956 4.313850 4.401992 2.176867 6.694171 5.004114 6.433846 2.755397 3.173815 4.348038 3.952942 3.368124 2.240780 4.037122 4.233161 8.267355 9.922941 10.888308 9.919675 0.000000 6.467701 5.862329 3.296920 8.942553 7.969910 9.221923 8.076956 10.768459 10.384252 2.218442 3.120572 1.104475 2.217746 4.313006 7.540932 6.579700 11.285908 5.349989 8.130976 8.024292 8.679708 8.439999 8.719643 9.049971 7.781169 9.171040 11.097877 11.301501 2.898420 2.355920 3.212670 4.151387 10.743587 0.000000 5.414934 4.580495 3.145911 7.618031 6.560825 8.128048 6.468452 9.666768 8.988075 2.231366 3.299995 1.103678 2.216862 3.535074 5.884532 5.300261 10.000609 4.620421 6.387273 6.341970 7.342573 7.088831 7.756676 8.016958 6.148396 7.541913 10.048621 10.286737 2.414307 3.027900 3.921135 4.126228 9.237628 1.778983 0.000000 6.691682 6.767489 3.380628 9.603391 8.355523 9.923395 8.399919 11.479118 10.933140 3.347519 2.229029 2.233295 1.104191 4.240882 7.492716 7.110060 11.874718 5.662510 8.026036 7.527603 9.582099 8.556053 9.637515 9.525050 8.377895 9.438357 12.011620 11.896392 4.276769 3.748962 2.445886 2.784181 11.206175 2.402272 2.894021 0.000000 5.377081 5.486365 2.904965 8.154588 6.810889 8.629447 6.740464 10.165272 9.401819 3.131956 2.199735 2.209250 1.105549 3.122340 5.745219 5.703899 10.411564 4.638444 6.277045 5.799355 8.187930 6.990360 8.481804 8.239346 6.791073 7.746672 10.766168 10.624305 3.751546 3.981191 3.084417 2.469401 9.594534 3.026953 2.368392 1.784319 0.000000 2.649345 2.853699 2.183470 5.407907 4.148357 5.813291 4.422703 7.352795 6.721792 2.642948 3.013878 3.063884 3.127213 1.115224 3.863035 2.917356 7.659317 2.173918 4.933884 5.134330 5.504993 4.402661 5.690766 5.462704 4.545432 5.489669 7.953483 7.834699 2.484531 3.695890 4.018565 3.245622 7.051135 4.152920 2.957128 4.221969 2.816896 0.000000 2.792850 4.144803 2.119512 6.101983 4.810635 6.219918 5.355276 7.688351 7.304042 3.393828 2.592719 3.964777 3.410166 1.104862 4.688967 3.750866 8.077098 2.170620 5.878971 5.877793 6.478575 4.654292 6.209710 5.567827 5.777753 6.301201 8.424029 7.933560 3.631524 4.217732 3.532254 2.257402 7.701943 4.989546 4.249384 4.374504 3.183109 1.791062 0.000000 3.272956 3.041507 4.997982 4.315130 2.851559 5.379300 2.185425 6.677797 5.194232 5.300561 5.653443 5.395996 5.437186 3.698230 1.109772 2.723833 6.410266 4.050384 2.175322 2.796601 4.464383 3.166741 5.683256 5.229724 2.526761 3.092559 7.377320 7.328641 4.830597 6.370370 6.728952 5.619910 5.118189 6.440931 4.801839 6.411621 4.683114 2.822407 3.829031 0.000000 3.712487 4.205988 6.171321 4.259249 2.815692 5.324280 2.183774 6.370444 4.689939 6.757143 6.771605 6.964125 6.777396 4.732686 1.109939 3.413243 5.847636 4.854245 2.181216 2.803887 4.756483 2.586293 5.940980 5.030486 3.098899 2.539385 7.238457 6.888956 6.340112 7.798527 7.847577 6.488646 4.453738 8.043839 6.476260 7.724715 5.966411 4.140805 4.532819 1.777786 0.000000 6.395492 6.551470 10.113810 3.450664 4.638268 3.466985 5.301180 2.309671 2.180504 10.476669 11.356015 11.429251 11.815750 8.856207 6.626520 5.842935 1.095673 7.721027 7.524175 8.891540 4.024488 4.581868 4.349327 3.953717 5.692342 4.755574 2.749641 2.671285 9.636035 11.125925 12.164965 11.299840 2.611402 12.366967 11.057270 12.914408 11.421280 8.694150 9.060792 7.300461 6.576461 0.000000 2.127329 2.424978 2.664455 4.663125 4.048072 4.418735 5.033752 5.937470 6.142568 2.915327 4.139586 4.277348 4.820931 2.189131 5.239599 2.576851 6.713560 1.103627 6.586300 7.222127 4.730327 4.381731 3.923206 4.120293 5.074118 6.033084 6.352563 6.315991 2.331682 3.401788 4.697576 4.550094 6.833229 5.086920 4.448047 5.866164 5.000165 2.592096 3.089895 4.489047 5.501730 7.795134 0.000000 2.072189 3.751587 2.809610 5.226514 4.463266 4.757414 5.607251 6.160641 6.518147 3.811646 4.002143 5.097831 5.112530 2.193666 5.608679 3.293002 6.947899 1.099918 7.063504 7.523024 5.647374 4.336853 4.529821 4.052071 5.979187 6.496671 6.782424 6.256808 3.687773 4.239820 4.517055 4.006721 7.226867 5.963940 5.468703 6.096955 5.240977 3.090450 2.455345 4.952483 5.507864 7.954995 1.809222 0.000000 5.579802 4.617538 7.221791 5.285493 4.258629 6.724216 2.794845 7.742849 5.733020 7.189762 7.783650 6.971437 7.194754 6.079700 2.177136 4.632924 7.089202 6.420603 1.109039 2.181721 5.125409 4.787689 7.087728 6.893587 2.586241 3.096610 8.296222 8.578016 6.608199 8.245086 8.848548 7.844503 5.232280 7.863785 6.087360 8.028654 6.355153 5.067788 6.289472 2.526517 3.093652 7.798273 6.640870 7.385530 0.000000 5.855207 5.459792 8.082409 5.246651 4.241243 6.688006 2.797580 7.487273 5.287040 8.325048 8.633234 8.246398 8.255658 6.763543 2.178998 5.074906 6.592110 6.961811 1.109435 2.181979 5.387132 4.432768 7.303348 6.751997 3.149419 2.548186 8.180425 8.214046 7.783312 9.395768 9.729756 8.492004 4.589884 9.223474 7.479477 9.112320 7.352760 5.907805 6.745838 3.090892 2.535626 7.132083 7.369075 7.775722 1.775163 0.000000 7.020985 6.642964 8.137016 7.360628 6.107002 8.710458 4.770968 9.721104 7.668230 8.331747 8.273109 7.796803 7.564219 7.050650 3.538482 6.458980 8.983599 7.758564 2.204045 1.105521 7.424442 6.268851 9.182310 8.648582 4.944812 4.909087 10.422945 10.415892 8.043077 9.430823 9.357547 8.097788 7.070564 8.676995 6.991947 8.184716 6.524706 6.111543 6.918382 3.811661 3.821380 9.595928 8.229132 8.603376 2.528869 2.531092 0.000000 5.987861 6.194208 7.357732 6.727111 5.327450 7.906466 4.280775 8.929782 7.041958 7.854988 7.493692 7.532049 7.085389 6.142499 2.843779 5.714424 8.266152 6.798493 2.198497 1.106499 7.039806 5.206000 8.467778 7.645744 4.821509 4.456639 9.761588 9.477050 7.644855 8.955714 8.592755 7.131665 6.559677 8.524906 6.920418 7.781420 6.043636 5.386569 5.796188 3.163419 2.620079 8.888868 7.459146 7.494968 3.108435 2.547706 1.787372 0.000000 5.713185 5.458268 6.390495 6.754721 5.338170 7.934030 4.276427 9.143393 7.382219 6.628496 6.486908 6.097476 5.803438 5.371378 2.839426 5.319710 8.667532 6.235594 2.197361 1.106514 6.837728 5.509781 8.278044 7.768289 4.469669 4.791377 9.856495 9.792899 6.433312 7.728707 7.570710 6.338394 7.024886 7.019008 5.372660 6.467809 4.768842 4.439058 5.250583 2.607374 3.163184 9.432584 6.732249 7.082717 2.547693 3.108014 1.787024 1.785917 0.000000 C17H29NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,15,17,8,12,13,9,6,7,10,11,14,18,4,5,16,3,2,1/E:(6,7)(11,12)/CRV:4.3,8.3,17.3,19.1/rA:49OO1NCCCCCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s3;s3;s10;s11s12;s3;s7;s1s2s5;s8s9;s1s14;s15;s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4150925 0.1625712 0.1259022 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= 15931 NPrTT= 79113 LenC2= 13672 LenP2D= 41941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.50D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 247 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -868.758984530352 -868.782805537357 -0.023821007005 -869.028390173457 -0.245584636100 -868.059934547338 0.968455626119 -869.112702978042 -1.052768430704 -869.206242403366 -0.093539425324 -869.208897111525 -0.002654708159 -869.209117413385 -0.000220301859 -869.209156282809 -0.000038869424 -869.209238957147 -0.000082674338 -869.209240468231 -0.000001511084 -869.209236729254 0.000003738977 -869.209242876492 -0.000006147239 -869.209243114383 -0.000000237891 -869.209243123585 -0.000000009202 -869.209243123760 -0.000000000175 -869.209243123754 0.000000000005 -869.209243123847 -0.000000000093 -869.209243124 18 8.646764908246e+02 -5.208821149194e+03 1.881934909900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221872 IEndB= 221872 NGot= 402653184 MDV= 402514775 LenX= 402514775 LenY= 402447770 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652432 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.07D+02 5.31D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 7.72D+01 3.27D+00. 147 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 9.83D-02 3.16D-02. 147 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.58D-05 4.60D-04. 63 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.26D-09 3.04D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.85D-14 2.86D-08. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.48D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 655 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.374 -10.522 192.898 -2.321 3.724 154.649 322.251 -9.138 297.698 -13.479 12.366 295.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6293.700S Fri Dec 1 06:23:27 2017 -18.80030 -18.75414 -13.98724 -10.01897 -9.94422 -9.92126 -9.91488 -9.91189 -9.91091 -9.90635 -9.89595 -9.89368 -9.89304 -9.89245 -9.89110 -9.88995 -9.88839 -9.88819 -9.88733 -9.87942 -0.99940 -0.92235 -0.84362 -0.76877 -0.73037 -0.71053 -0.69520 -0.66113 -0.64741 -0.64142 -0.63377 -0.60530 -0.58175 -0.54548 -0.52040 -0.51761 -0.50833 -0.50500 -0.48333 -0.47185 -0.45190 -0.44342 -0.43936 -0.42728 -0.41426 -0.41006 -0.40228 -0.39548 -0.38909 -0.37573 -0.37362 -0.37137 -0.35893 -0.35144 -0.34627 -0.33799 -0.33083 -0.32388 -0.31470 -0.31400 -0.31155 -0.30617 -0.30183 -0.29965 -0.29673 -0.29516 -0.29410 -0.29208 -0.28620 -0.27992 -0.27527 -0.27452 -0.26469 -0.25096 -0.22321 -0.20532 -0.16448 -0.04252 -0.01395 0.04740 0.07240 0.08580 0.08793 0.09576 0.09619 0.09917 0.10166 0.10374 0.10987 0.11693 0.11814 0.11982 0.12514 0.12797 0.13101 0.13547 0.14092 0.14628 0.14998 0.15687 0.15802 0.16134 0.16902 0.16984 0.17145 0.17685 0.17984 0.18110 0.18618 0.18808 0.19228 0.20145 0.20284 0.21217 0.21492 0.21969 0.22620 0.22954 0.23292 0.23441 0.24296 0.25113 0.25489 0.25643 0.26126 0.26612 0.27279 0.27582 0.28035 0.28473 0.28909 0.29235 0.29642 0.29668 0.29961 0.30450 0.31516 0.31630 0.32462 0.32999 0.33341 0.34274 0.34286 0.35545 0.35855 0.36457 0.37313 0.37953 0.38869 0.39508 0.39920 0.40085 0.40720 0.41277 0.42137 0.42569 0.43264 0.43546 0.44600 0.44822 0.45235 0.45777 0.47518 0.48100 0.49703 0.49997 0.50336 0.51840 0.52067 0.52557 0.53260 0.53780 0.54744 0.57755 0.57872 0.59514 0.62334 0.65323 0.66418 0.72290 0.73819 0.74340 0.75563 0.77741 0.79544 0.81900 0.83538 0.85273 0.86612 0.87130 0.88128 0.90293 0.90986 0.92247 0.94392 0.95462 0.95719 0.96160 0.96805 0.98332 0.98818 1.00467 1.01206 1.02023 1.03932 1.04524 1.05766 1.06766 1.07584 1.08625 1.09433 1.10611 1.11416 1.12295 1.12855 1.13993 1.14401 1.15622 1.16365 1.17900 1.19676 1.20915 1.22228 1.23111 1.24027 1.25673 1.26745 1.29059 1.29973 1.35187 1.39575 1.41921 1.45587 1.50345 1.51402 1.57186 1.76450 1.78575 22.38326 22.47246 22.47888 22.52869 22.53914 22.58261 22.59594 22.60558 22.61226 22.62665 22.64579 22.66160 22.67435 22.67941 22.69343 22.70179 22.72866 31.53705 41.53504 41.57775 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 O 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 -0.264225 -0.249142 -0.076220 -0.135373 -0.190539 -0.486416 -0.439987 -0.461685 -0.239535 -0.434917 -0.441473 -0.439049 -0.445271 -0.330386 -0.350690 0.211177 -0.245118 -0.319041 -0.358026 -0.699126 0.241734 0.249637 0.222731 0.230470 0.218728 0.207330 0.216359 0.214834 0.232123 0.233426 0.215033 0.229889 0.236387 0.220165 0.229690 0.217225 0.222396 0.218720 0.214327 0.199962 0.191995 0.228385 0.234577 0.238272 0.200557 0.193157 0.216738 0.210563 0.209632 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 O O N C C C C C C C C C C C C C C C C C -0.264225 -0.249142 -0.076220 0.106361 0.059098 -0.033216 -0.013929 -0.030492 -0.003148 0.030632 0.003449 0.010807 -0.005650 0.102661 0.041268 0.211177 -0.016734 0.153807 0.035687 -0.062193 0.00000 -1.81601462e-01 3.26384527e-01 -3.50177373e-01 2.32374387e+02 -1.05215108e+01 1.92898419e+02 -2.32107482e+00 3.72350490e+00 1.54649147e+02 -23.6239 -12.6446 -2.3961 -0.0006 -0.0005 0.0005 7.4830 14.5424 22.7568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.7002 12.6443 22.5937 41.5681 44.1769 48.8709 61.8334 66.1617 68.0333 97.4576 107.6892 111.8911 126.6650 137.6417 190.7197 215.1491 232.7670 243.9379 258.7873 273.4200 296.8804 314.8118 361.9569 394.6416 421.1607 451.8036 485.4438 504.2971 605.6658 615.9654 646.9664 659.5875 706.9816 727.7373 729.6752 762.4719 764.9453 774.2839 805.2184 821.7677 832.5907 844.0572 857.1620 869.7553 878.7155 901.7558 905.9653 914.4153 921.6776 936.7673 942.5012 948.8094 978.7516 1010.8590 1017.3167 1021.5181 1038.8271 1049.1481 1054.5370 1062.9100 1077.4033 1077.9947 1078.8571 1081.3679 1099.9836 1109.1137 1116.4648 1123.3686 1151.4252 1161.4481 1170.9855 1197.0605 1197.5741 1206.4007 1216.8069 1226.0707 1240.4840 1260.2492 1262.9041 1266.7608 1281.3044 1285.7549 1287.5018 1290.7704 1292.7763 1292.9903 1296.7859 1308.6873 1310.5923 1318.1883 1329.3987 1331.2275 1335.1952 1350.7303 1355.6452 1374.4605 1388.9589 1446.3845 1455.8488 1462.9811 1463.7347 1464.9332 1468.0480 1471.1202 1474.8505 1477.2321 1477.5231 1479.6296 1485.8279 1489.4475 1624.0704 1630.1514 2902.5497 2948.4327 2954.7642 2966.0535 2968.3547 2971.6737 2981.9025 2983.6065 2995.5413 2996.9950 2998.4910 3003.2516 3018.5957 3019.0579 3024.5202 3027.1453 3037.1689 3044.0184 3050.5678 3055.6509 3068.2970 3069.2628 3070.6950 3071.4161 3075.0518 3090.0697 3128.1125 3133.2364 3167.1540 3.6929 3.6109 3.8187 3.4292 3.4183 1.8022 2.7534 2.4023 2.8394 2.7075 2.8786 3.2222 2.1674 3.4238 3.2079 2.3973 1.3982 2.6099 3.2423 3.5519 2.7199 3.9619 2.2977 2.7119 2.5460 3.5505 2.8698 3.2930 2.1521 2.3159 3.1617 3.7060 4.0508 1.2878 1.3034 1.6009 1.5802 4.2892 1.2980 2.1414 1.5929 1.9825 2.0476 2.2846 3.5598 1.8887 3.0647 3.1329 2.6999 1.5477 1.3409 1.4018 2.5128 3.5984 1.9010 2.8037 2.7236 2.4311 2.3868 2.3109 2.0864 2.2857 2.1548 1.8027 2.3670 1.5472 1.6204 1.9449 2.1099 1.7581 1.2807 1.2871 1.2199 1.4492 1.2599 1.3066 1.3048 1.3066 1.3288 1.3069 1.2647 1.3727 1.2847 1.1371 1.1383 1.3137 1.3223 1.2598 1.2164 1.3062 1.4538 1.4006 1.5035 1.6696 1.5984 1.3598 1.2163 1.0920 1.0775 1.0874 1.0779 1.0830 1.0833 1.0836 1.0711 1.0939 1.0432 1.0872 1.0772 1.0927 8.3983 6.5547 1.0688 1.0823 1.0585 1.0593 1.0636 1.0362 1.0593 1.0657 1.0984 1.0627 1.0659 1.0597 1.0929 1.0646 1.0950 1.0942 1.0670 1.0837 1.1024 1.1013 1.1008 1.1007 1.1024 1.0993 1.1026 1.1060 1.1073 1.0854 1.1063 0.0008 0.0003 0.0011 0.0035 0.0039 0.0025 0.0062 0.0062 0.0077 0.0152 0.0197 0.0238 0.0205 0.0382 0.0687 0.0654 0.0446 0.0915 0.1279 0.1564 0.1412 0.2313 0.1774 0.2488 0.2661 0.4270 0.3984 0.4934 0.4651 0.5177 0.7797 0.9500 1.1929 0.4018 0.4089 0.5484 0.5448 1.5150 0.4959 0.8520 0.6506 0.8322 0.8864 1.0183 1.6195 0.9049 1.4821 1.5434 1.3513 0.8002 0.7018 0.7435 1.4182 2.1664 1.1592 1.7238 1.7318 1.5766 1.5638 1.5382 1.4270 1.5649 1.4777 1.2420 1.6874 1.1214 1.1901 1.4461 1.6481 1.3973 1.0346 1.0867 1.0308 1.2427 1.0990 1.1573 1.1830 1.2227 1.2487 1.2356 1.2233 1.3370 1.2548 1.1162 1.1209 1.2940 1.3102 1.2712 1.2310 1.3373 1.5138 1.4624 1.5792 1.7947 1.7307 1.5135 1.3825 1.3459 1.3455 1.3712 1.3607 1.3694 1.3756 1.3817 1.3726 1.4065 1.3419 1.4024 1.4011 1.4283 13.0513 10.2627 5.3052 5.5433 5.4447 5.4907 5.5214 5.3912 5.5494 5.5894 5.8070 5.6240 5.6463 5.6314 5.8675 5.7172 5.9016 5.9074 5.7989 5.9166 6.0444 6.0586 6.1061 6.1090 6.1246 6.1098 6.1429 6.2224 6.3838 6.2778 6.5384 0.5222 0.2126 0.4383 0.0731 0.4004 0.1134 0.7850 0.3005 0.1563 0.4585 0.1443 1.0586 0.0348 0.8873 0.8516 0.5763 0.1453 1.5978 4.7120 2.3708 1.2620 13.2173 1.0070 4.0786 4.4248 15.7618 4.8969 4.4316 3.2692 16.5689 9.0473 2.5551 3.7634 39.7172 10.7425 8.8931 10.7003 1.4256 1.4340 2.7820 2.0067 8.0637 10.3478 10.8846 11.0145 8.8148 13.2456 7.9272 9.2614 10.8166 7.4831 15.2826 20.0170 6.5468 7.6703 13.8537 14.7175 11.0093 26.7378 3.9930 21.0204 78.7101 18.1071 2.1649 112.4497 23.0264 75.3347 22.3383 4.9106 8.2652 2.2412 2.3741 2.4687 0.5456 4.8711 19.2100 7.3317 9.9440 10.5477 2.2097 8.2309 5.4864 3.5866 3.9405 3.9085 0.3978 3.1217 3.8709 2.1144 3.3817 2.0656 3.5592 26.7806 14.2111 4.0245 11.9361 10.6836 5.1018 3.7513 7.2758 3.5473 7.3938 4.6231 15.7740 6.0490 8.7877 11.8480 3.7632 15.8917 8.3381 105.0017 7.0080 73.8754 14.2851 6.0776 43.3572 58.3313 33.9191 56.3257 52.2297 0.8963 29.3325 19.5720 48.0943 10.4009 50.2242 12.2463 34.8264 24.3955 13.0866 38.2541 18.9414 85.4725 8.6029 44.2174 54.8514 20.6670 102.3295 15.7906 7.3823 33.3392 8 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 0.00 0.02 -0.08 -0.04 -0.06 -0.06 -0.01 0.03 -0.07 -0.03 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 0.04 -0.05 -0.01 0.00 0.00 0.01 0.09 -0.02 0.01 0.07 0.07 -0.10 -0.05 -0.01 0.16 0.06 0.14 -0.09 0.12 0.11 0.08 0.19 0.00 0.03 -0.05 -0.03 -0.02 -0.04 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