Gaussian 09 GINC-KIMIK2021 CBGUSER 000220360 EM64L-G09RevD.01 6-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 314.2295999999998 0 1 AuxInfo=1/0/N:25,24,14,13,10,9,8,19,18,11,17,23,22,21,20,15,12,16,6,7,5,4,3,2,1/CRV:8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:48O1O1O1N1CCCCCCCC3CCC3C3C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s7;s12;s1s11s15;s4s7;s12;s15;s18;s19s20;s2s20;s3s21;s22;s23;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25683.inp" -scrdir="/scratch/" chk=000220360.chk nprocshared=4 mem=7GB #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 000220360 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 16 22 23 17 6 8 12 13 7 11 26 9 14 17 10 27 28 10 29 30 31 32 16 33 34 15 18 35 36 37 38 39 40 16 19 20 41 21 42 21 22 23 24 25 43 44 45 46 47 48 1.213 1.2079 1.2114 1.1541 1.5614 1.5486 1.5344 1.5366 1.5619 1.5312 1.1264 1.5508 1.5341 1.4836 1.5306 1.109 1.1078 1.5288 1.1075 1.1094 1.1087 1.1075 1.5102 1.1133 1.1116 1.4072 1.4028 1.096 1.0962 1.101 1.0965 1.1018 1.0973 1.4942 1.4026 1.3972 1.092 1.398 1.097 1.402 1.5168 1.5037 1.4906 1.496 1.0962 1.0993 1.1126 1.1001 1.0994 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 14 5 5 5 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 6 6 6 16 16 33 5 5 15 5 5 5 35 35 36 7 7 7 38 38 39 12 12 16 1 1 11 12 12 20 15 15 21 18 18 21 19 19 20 2 2 20 3 3 21 22 22 22 43 43 44 23 23 23 46 46 47 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 12 13 12 13 13 7 11 26 11 26 26 9 14 17 14 17 17 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 16 33 34 33 34 34 15 18 18 35 36 37 36 37 37 38 39 40 39 40 40 16 19 19 11 15 15 20 41 41 21 42 42 21 22 22 20 23 23 20 24 24 21 25 25 43 44 45 44 45 45 46 47 48 47 48 48 108.388 107.5821 114.071 110.5232 110.3995 105.818 114.7023 110.8312 105.7193 111.8948 105.6757 107.4273 109.8269 114.4297 107.5165 111.0634 106.7568 106.8579 112.4172 109.5438 110.0825 109.5893 109.293 105.6931 111.962 109.8563 109.7432 110.0797 109.5621 105.4308 111.3415 109.5548 110.3286 109.5328 110.3291 105.5898 112.5655 110.9978 111.2869 108.7816 108.4995 104.3447 120.4024 120.9923 118.5636 112.0506 111.3786 111.3514 107.1089 107.3849 107.3094 112.1838 111.0456 111.5855 107.4623 107.0069 107.2975 122.1107 120.3911 117.4956 121.133 121.4598 117.4018 120.8449 120.082 119.0726 120.7327 118.5493 120.7147 120.5457 117.8623 121.5873 118.8976 119.5664 121.5282 120.6925 124.4675 114.8384 121.4786 122.7202 115.8004 113.1646 111.9191 109.8311 108.4296 106.3405 106.8153 111.9596 112.0612 111.2265 106.9784 107.4362 106.8861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 4 4 17 17 7 7 1 1 -1 -2 180.5673 estimate D2E/DX2|estimate D2E/DX2 180.2946 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 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 12 12 12 5 5 5 11 11 11 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 14 14 14 17 17 17 6 6 6 9 9 9 17 17 17 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 33 33 34 34 5 5 18 18 5 5 15 15 12 12 19 19 12 12 16 16 12 12 41 41 15 15 42 42 18 18 22 22 18 18 21 21 19 19 20 20 2 2 2 20 20 20 3 3 3 21 21 21 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 11 26 7 11 26 7 11 26 10 27 28 10 27 28 10 27 28 15 18 15 18 15 18 35 36 37 35 36 37 35 36 37 9 14 17 9 14 17 9 14 17 16 33 34 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 15 1 15 1 15 16 19 16 19 20 41 20 41 1 11 1 11 21 42 21 42 21 22 21 22 20 23 20 23 19 23 19 23 2 24 2 24 3 25 3 25 43 44 45 43 44 45 46 47 48 46 47 48 -52.9922 179.1142 63.0116 -172.523 59.5835 -56.5192 70.4297 -57.4638 -173.5665 55.05 -67.0429 177.1475 172.7174 50.6246 -65.1851 -70.5552 167.3519 51.5423 -32.4726 149.9103 -150.6339 31.749 89.8353 -87.7818 61.942 -178.0961 -58.3542 -175.7318 -55.7699 63.972 -56.1197 63.8423 -176.4158 52.3669 -73.3228 168.1633 179.7207 54.0309 -64.4829 -63.662 170.6483 52.1344 -55.4103 -177.6154 66.6404 175.1841 52.979 -62.7652 59.6301 -62.5751 -178.3192 -52.8031 -175.4336 69.0879 74.7848 -47.8458 -163.3243 -169.079 68.2904 -47.1881 -60.6662 59.6071 179.2665 174.2935 -65.4331 54.2263 58.2197 178.493 -61.8476 -58.6237 -179.9367 64.2314 63.4433 -57.8697 -173.7016 178.8323 57.5192 -58.3127 56.885 178.2109 -65.9698 179.3885 -59.2857 56.5337 -65.1097 56.2161 172.0355 -159.2601 21.5713 -35.812 145.0193 77.1257 -102.0429 0.0255 -179.3729 177.6998 -1.6986 178.9538 -1.3103 1.2937 -178.9703 -172.6122 6.5535 6.8028 -174.0314 0.7527 -179.905 -178.6729 0.6694 0.071 179.2886 -179.6676 -0.45 0.6265 179.6341 -178.7015 0.3061 -1.0377 179.975 179.7744 0.7871 -81.524 98.0396 97.6849 -82.7514 -126.4829 53.8372 52.4977 -127.1821 131.9611 9.085 -109.3787 -47.5838 -170.4599 71.0764 -129.4052 110.3871 -9.1929 50.2703 -69.9374 170.4826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16783 LenP2D= 52958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.00D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00148 0.00258 0.00297 0.00359 0.00454 0.00591 0.00618 0.00780 0.00919 0.01138 0.01346 0.01609 0.01726 0.01786 0.01978 0.01992 0.02071 0.02089 0.02118 0.02664 0.03056 0.03350 0.03626 0.03868 0.04124 0.04381 0.04509 0.04596 0.04724 0.04782 0.05004 0.05235 0.05365 0.05427 0.05548 0.05612 0.05625 0.05712 0.05911 0.06075 0.06469 0.06790 0.07096 0.07224 0.07279 0.07371 0.07679 0.08087 0.08176 0.08291 0.08379 0.08719 0.09218 0.09575 0.10726 0.11901 0.13441 0.14317 0.15012 0.15089 0.15267 0.15736 0.15936 0.15990 0.16006 0.16010 0.16020 0.16023 0.16057 0.16136 0.16257 0.16303 0.16575 0.17619 0.19378 0.21260 0.22780 0.23107 0.23645 0.23806 0.24143 0.24796 0.24914 0.25028 0.25116 0.25269 0.25635 0.26185 0.26288 0.27913 0.28145 0.28704 0.28732 0.28928 0.29152 0.29738 0.30546 0.30930 0.31116 0.31641 0.31959 0.32206 0.32317 0.32543 0.32668 0.32695 0.32746 0.32833 0.32863 0.32904 0.33078 0.33189 0.33498 0.33541 0.33607 0.33680 0.33753 0.33963 0.34051 0.34083 0.34103 0.34141 0.34247 0.34445 0.34548 0.34808 0.35507 0.41513 0.41644 0.44673 0.45562 0.46741 0.48080 0.78775 0.96828 0.99610 1.27749 RFO step: Lambda=-4.96408776D-08. 1 2 0.00070774 0.00000061 0.00000059 0.00000006 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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2.08109 2.07949 2.09032 2.08857 2.07903 1.90403 1.85900 2.00540 1.94024 1.90970 1.84467 2.02714 1.94675 1.82441 1.96237 1.81908 1.86615 1.90694 2.01525 1.86488 1.93515 1.87291 1.86174 1.97389 1.90423 1.91651 1.90024 1.90038 1.86543 1.95348 1.90295 1.90047 1.93431 1.90324 1.86711 1.94610 1.90285 1.93093 1.90126 1.92963 1.85018 1.96683 1.94657 1.93940 1.87830 1.87482 1.85240 2.10997 2.11705 2.05457 1.96070 1.90665 1.95879 1.87080 1.88758 1.87537 1.94941 1.94631 1.91321 1.89252 1.87758 1.88231 2.12872 2.09722 2.05722 2.11606 2.11757 2.04955 2.13639 2.09605 2.05070 2.12439 2.03925 2.11948 2.08407 2.03321 2.16588 2.06904 2.12476 2.08746 2.07704 2.12680 2.06373 2.08780 2.10821 2.08708 1.88770 1.91165 1.97154 1.88612 1.89245 1.91230 1.93233 1.94587 1.90388 1.87087 1.89841 1.91175 3.15533 3.13930 -0.86466 3.13903 1.12862 -2.96041 1.04328 -0.96712 1.28675 -0.99274 -3.00315 0.90573 -1.21181 3.03225 2.95066 0.83313 -1.20599 -1.30165 2.86400 0.82488 -0.59611 2.60767 -2.66830 0.53547 1.54447 -1.53494 0.91460 2.98817 -1.21692 3.06298 -1.14663 0.93147 -1.12959 0.94399 3.02208 0.88091 -1.31414 2.90191 -3.13019 0.95794 -1.10920 -1.11541 2.97273 0.90559 -0.95971 -3.07461 1.14550 3.01099 0.89609 -1.16698 1.02484 -1.09006 3.13005 -0.92723 -3.07357 1.17823 1.31322 -0.83312 -2.86451 -2.94308 1.19376 -0.83762 -0.92748 1.19323 -3.00675 -3.10800 -0.98729 1.09592 1.14140 -3.02107 -0.93787 -1.01275 -3.11266 1.14242 1.10703 -0.99287 -3.02098 3.13488 1.03497 -0.99313 1.01730 3.11814 -1.13861 -3.13742 -1.03658 0.98985 -1.08655 1.01429 3.04073 -2.77768 0.36820 -0.62434 2.52153 1.36368 -1.77363 0.04561 -3.10367 3.12718 -0.02210 3.08044 -0.07140 -0.00087 3.13047 -3.04494 0.09237 0.10417 -3.04170 0.01505 -3.11409 -3.13392 0.02012 0.03097 -3.11780 -3.10062 0.03379 0.01515 -3.05948 -3.13946 0.06909 -0.03750 3.03860 3.11185 -0.09523 -1.02417 1.93208 2.10987 -1.21707 2.98551 -0.14129 -0.08843 3.06795 1.37522 -0.67652 -2.81324 -1.57546 2.65598 0.51926 -2.01141 2.19059 0.07706 1.11521 -0.96597 -3.07950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004317 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171314e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 16 22 23 17 6 8 12 13 7 11 26 9 14 17 10 27 28 10 29 30 31 32 16 33 34 15 18 35 36 37 38 39 40 16 19 20 41 21 42 21 22 23 24 25 43 44 45 46 47 48 1.2657 1.2616 1.2683 1.1938 1.5763 1.5607 1.5464 1.5639 1.5836 1.5431 1.1125 1.5673 1.5598 1.4873 1.5436 1.1088 1.1063 1.5411 1.1058 1.1075 1.1062 1.107 1.5248 1.1056 1.1081 1.4289 1.4168 1.1037 1.105 1.1018 1.1027 1.1007 1.104 1.4992 1.4153 1.4121 1.0936 1.4103 1.0951 1.4315 1.5239 1.4989 1.5229 1.521 1.1089 1.1013 1.1004 1.1062 1.1052 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 14 5 5 5 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 6 6 6 16 16 33 5 5 15 5 5 5 35 35 36 7 7 7 38 38 39 12 12 16 1 1 11 12 12 20 15 15 21 18 18 21 19 19 20 2 2 20 3 3 21 22 22 22 43 43 44 23 23 23 46 46 47 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 12 13 12 13 13 7 11 26 11 26 26 9 14 17 14 17 17 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 16 33 34 33 34 34 15 18 18 35 36 37 36 37 37 38 39 40 39 40 40 16 19 19 11 15 15 20 41 41 21 42 42 21 22 22 20 23 23 20 24 24 21 25 25 43 44 45 44 45 45 46 47 48 47 48 48 109.0882 106.517 114.9037 111.1694 109.4138 105.692 116.1471 111.5529 104.5287 112.4366 104.2185 106.9146 109.2563 115.4655 106.8493 110.8761 107.3081 106.6757 113.0964 109.1037 109.8059 108.8772 108.8806 106.8842 111.9277 109.0295 108.8874 110.8251 109.0497 106.9792 111.5087 109.0235 110.6335 108.9325 110.5603 106.0052 112.697 111.5285 111.1294 107.6193 107.4116 106.1263 120.8967 121.2962 117.7148 112.3426 109.2503 112.2282 107.185 108.1501 107.4473 111.6956 111.5083 109.621 108.4355 107.5771 107.8489 121.968 120.1638 117.8667 121.2392 121.3274 117.4329 122.406 120.0954 117.496 121.7183 116.8375 121.4401 119.412 116.4916 124.0949 118.5449 121.7369 119.6077 119.002 121.8578 118.2441 119.6199 120.7876 119.587 108.1627 109.534 112.9499 108.0695 108.4367 109.5583 110.7031 111.5067 109.0759 107.1932 108.7721 109.5365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 4 17 7 1 -1 180.8082 -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 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 12 12 12 5 5 5 11 11 11 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 14 14 14 17 17 17 6 6 6 9 9 9 17 17 17 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 33 33 34 34 5 5 18 18 5 5 15 15 12 12 19 19 12 12 16 16 12 12 41 41 15 15 42 42 18 18 22 22 18 18 21 21 19 19 20 20 2 2 2 20 20 20 3 3 3 21 21 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 7 11 26 7 11 26 7 11 26 10 27 28 10 27 28 10 27 28 15 18 15 18 15 18 35 36 37 35 36 37 35 36 37 9 14 17 9 14 17 9 14 17 16 33 34 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 38 39 40 38 39 40 38 39 40 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 15 1 15 1 15 16 19 16 19 20 41 20 41 1 11 1 11 21 42 21 42 21 22 21 22 20 23 20 23 19 23 19 23 2 24 2 24 3 25 3 25 43 44 45 43 44 45 46 47 48 46 47 -49.5532 179.8272 64.6442 -169.6327 59.7477 -55.4354 73.7071 -56.9125 -172.0955 51.8958 -69.4324 173.7324 169.0653 47.737 -69.0981 -74.5751 164.0967 47.2615 -34.1433 149.4284 -152.8692 30.7026 88.5083 -87.9199 52.383 171.1917 -69.7435 175.4694 -65.7219 53.3429 -64.7468 54.062 173.1267 50.481 -75.2835 166.2711 -179.3187 54.9168 -63.5286 -63.8926 170.3429 51.8975 -54.9637 -176.1417 65.6578 172.5275 51.3496 -66.851 58.7417 -62.4363 179.3632 -53.1224 -176.0953 67.5142 75.2434 -47.7294 -164.1199 -168.6189 68.4082 -47.9823 -53.095 68.4124 -172.2308 -178.0252 -56.5177 62.839 65.4468 -173.0458 -53.6891 -58.0212 -178.3368 65.4655 63.4348 -56.8807 -173.0785 179.6243 59.3088 -56.8889 58.2782 178.6472 -65.25 -179.7723 -59.4033 56.6995 -62.264 58.105 174.2077 -159.1614 21.092 -35.7823 144.4711 78.11 -101.6366 2.6244 -177.8226 179.1769 -1.2701 176.4832 -4.1146 -0.0548 179.3473 -174.468 5.2784 5.9691 -174.2845 0.8732 -178.4086 -179.5557 1.1625 1.7811 -178.6508 -177.6357 1.9323 0.8591 -175.302 -179.892 3.9468 -2.1486 174.0964 178.3183 -5.4368 -58.6592 110.7125 120.8864 -69.7418 171.0635 -8.0942 -5.0578 175.7845 78.6487 -38.9169 -161.3271 -90.4033 152.0311 29.6209 -115.1926 125.5608 4.4575 63.9551 -55.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 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0.79252 0.36375 0.81141 0.78357 0.89722 0.13649 0.14762 0.03248 1.17455 0.81371 0.79367 0.33858 0.89230 0.81331 0.78889 0.11019 0.09241 0.07389 1.17416 0.81424 0.72820 0.70491 0.91978 0.94682 0.89466 0.20805 0.23238 0.16800 1.17416 0.81424 0.72885 0.70587 0.94946 0.90315 0.90527 0.24491 0.16827 0.18452 0.50732 0.24781 0.51248 0.25962 0.51698 0.28078 0.51346 0.26070 0.51206 0.25962 0.51219 0.26952 0.51576 0.26693 0.50339 0.20725 0.50647 0.23600 0.51548 0.24262 0.51443 0.24981 0.51907 0.26532 0.51417 0.23558 0.51669 0.26539 0.51222 0.24921 0.51724 0.22762 0.50910 0.20729 0.50821 0.24942 0.50716 0.24094 0.49017 0.20073 0.50491 0.23485 0.50521 0.24487 0.50517 0.23400 -1.4084 4.1000 2.5388 5.0239 -169.5961 -156.2954 -151.9315 -24.2637 -11.0449 6.4480 -10.3217 2.9789 7.3428 -24.2637 -11.0449 6.4480 9.1823 42.7592 -79.7056 41.3289 39.0730 29.3770 6.0778 5.7294 -24.6285 61.5831 -10140.3064 -2679.2980 -941.6375 -474.0658 -556.5149 -150.6428 80.6545 -180.0750 2.1976 -1991.8825 -1819.6963 -615.6319 9.9277 -41.4546 -63.5594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,24,14,13,10,9,8,19,18,11,17,23,22,21,20,15,12,16,6,7,5,4,3,2,1/CRV:8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:48O1O1O1N1CCCCCCCC3CCC3C3C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s7;s12;s1s11s15;s4s7;s12;s15;s18;s19s20;s2s20;s3s21;s22;s23;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.372272 0.000000 6.405216 3.380958 0.000000 5.523783 9.544693 10.252567 0.000000 4.278726 5.428529 6.619847 5.002024 0.000000 3.713039 6.572414 7.409459 3.492927 1.576276 0.000000 4.986605 7.792508 8.934635 2.680976 2.681854 1.583574 0.000000 5.724305 5.172481 7.113526 5.389357 1.560703 2.555282 3.037962 0.000000 6.249125 7.510800 9.207034 3.478655 3.056067 2.569306 1.567335 2.549896 0.000000 6.588253 6.611785 8.649356 4.936929 2.590108 2.969209 2.575922 1.543618 1.541061 0.000000 2.434868 7.269258 7.428062 3.760849 2.579317 1.543093 2.598865 3.938253 3.959428 4.422330 0.000000 3.706361 4.366492 5.103252 5.862821 1.546400 2.502397 3.966048 2.563257 4.391856 3.942106 2.963890 0.000000 4.715133 6.135657 7.213324 5.891869 1.563872 2.646964 3.391438 2.550301 3.904410 3.208173 3.114246 2.478956 0.000000 5.515259 8.800290 9.884248 3.466733 3.415976 2.657996 1.559839 3.909409 2.575273 3.223234 3.129272 4.808979 3.410440 0.000000 2.412959 5.077175 4.854354 5.844279 2.588914 2.857190 4.437407 3.858085 5.221503 5.090756 2.584326 1.428920 3.313750 5.238259 0.000000 1.265654 6.554860 6.155591 4.960568 3.017796 2.553804 3.960948 4.460605 5.119036 5.351746 1.524797 2.560781 3.588714 4.600095 1.499153 0.000000 5.111750 8.703530 9.590140 1.193763 3.909184 2.466789 1.487280 4.294969 2.460806 3.837142 3.004875 4.924277 4.751120 2.444692 5.086198 4.334585 0.000000 4.846952 3.001937 4.241988 7.082175 2.583568 3.788871 5.132191 2.941672 5.231437 4.479320 4.379873 1.416783 3.304386 5.997351 2.435597 3.831949 6.142400 0.000000 2.826476 4.735414 3.672905 7.023969 3.887506 4.238457 5.820827 4.990535 6.538846 6.345078 3.868421 2.465237 4.522074 6.648919 1.415335 2.496831 6.370923 2.799295 0.000000 5.080507 2.403758 2.838466 8.100757 3.895329 4.929967 6.378589 4.333447 6.559718 5.874976 5.253985 2.479018 4.515224 7.267955 2.839018 4.336934 7.257779 1.412073 2.442884 0.000000 4.235740 3.549335 2.394694 8.071752 4.420699 5.116354 6.675994 5.206693 7.133791 6.698177 5.050328 2.875062 5.038803 7.558355 2.467972 3.813228 7.356752 2.455338 1.410288 1.431546 0.000000 6.588739 1.261624 2.646502 9.410304 5.072005 6.249713 7.599244 5.162511 7.554855 6.679326 6.719197 3.831628 5.592158 8.486509 4.359683 5.858358 8.543780 2.497149 3.874551 1.523850 2.610966 0.000000 5.182449 3.928602 1.268338 9.337132 5.917272 6.554391 8.119461 6.643153 8.571936 8.149256 6.389647 4.370986 6.503519 9.025707 3.846292 5.034750 8.708048 3.822516 2.541543 2.533026 1.498888 3.029026 0.000000 7.335795 2.437069 2.885808 10.629825 6.043443 7.323388 8.683648 6.242736 8.715042 7.728344 7.642567 4.837698 6.221962 9.391227 5.260218 6.712676 9.715967 3.585924 4.651968 2.614947 3.374650 1.522941 3.444032 0.000000 5.028078 5.436465 2.428351 9.701071 6.815186 7.205131 8.780413 7.739493 9.433584 9.186174 6.741490 5.304688 7.356049 9.636578 4.414126 5.255321 9.199084 5.065048 2.999509 3.914920 2.609840 4.544472 1.520972 4.809988 0.000000 3.831439 6.239332 7.071654 3.363276 2.145282 1.112531 2.147297 2.751641 2.753651 3.299879 2.148910 2.610226 3.538050 3.539655 2.880393 2.754192 2.555249 3.740211 4.092869 4.759267 4.902912 6.049233 6.260175 7.277762 6.914906 0.000000 5.840992 4.723414 6.753332 5.374639 2.190416 2.858168 3.437566 1.108790 2.810492 2.172484 4.267440 2.702868 3.495115 4.610262 3.908306 4.621412 4.417228 2.887676 4.887793 4.137148 5.003769 4.902338 6.353691 6.167591 7.475666 2.597422 0.000000 6.364834 4.712414 6.952039 6.480558 2.197654 3.520246 4.043812 1.106275 3.498147 2.170667 4.760942 2.883030 2.684008 4.694191 4.296487 5.115221 5.366958 2.806352 5.271904 4.155482 5.243630 4.725089 6.626693 5.657667 7.846381 3.775565 1.779264 0.000000 7.137511 8.524021 10.308759 3.609625 4.070851 3.528385 2.193091 3.514292 1.105833 2.193045 4.776743 5.467120 4.702895 2.708565 6.275000 6.059014 2.763199 6.299767 7.613675 7.645269 8.233610 8.605515 9.675904 9.742347 10.523995 3.764988 3.813812 4.341581 0.000000 6.347100 7.252141 8.964931 3.380938 3.430891 2.850961 2.192488 2.802233 1.107534 2.171553 4.266955 4.493728 4.589439 3.509843 5.268731 5.253679 2.594486 5.233085 6.476324 6.465020 7.012919 7.420224 8.377066 8.704020 9.239636 2.577804 2.607112 3.797791 1.778990 0.000000 7.581722 6.711615 9.088870 5.619775 3.533929 3.975721 3.525264 2.172493 2.169073 1.106237 5.472726 4.723724 4.167367 4.185885 5.954317 6.338543 4.617218 5.012512 7.121785 6.364859 7.320949 6.969010 8.717898 8.044196 9.847664 4.121043 2.473127 2.487855 2.514096 2.479425 0.000000 6.867543 7.184609 9.166627 5.399285 2.894998 3.387901 2.872702 2.193772 2.190588 1.107036 4.640500 4.353289 2.935707 2.945975 5.480099 5.654173 4.253902 4.927210 6.773412 6.338253 7.161912 7.136720 8.638804 8.020952 9.656096 4.000399 3.096371 2.497234 2.522411 3.095105 1.767659 0.000000 2.600122 8.130390 8.147279 3.072121 3.550452 2.203513 2.799730 4.752842 4.256119 5.039972 1.105561 3.940792 4.155539 3.336965 3.415522 2.137241 2.627075 5.338907 4.556969 6.146829 5.819270 7.628072 7.065904 8.608737 7.262291 2.518275 4.964814 5.673634 4.939350 4.458463 6.052388 5.311206 0.000000 2.851570 7.804788 7.957284 4.326887 2.885640 2.200401 2.916858 4.300594 4.334191 4.654852 1.108096 3.444207 2.826281 2.864921 3.153310 2.136367 3.513898 4.822050 4.407730 5.728371 5.565023 7.160412 6.911579 7.917304 7.243657 3.088239 4.862814 4.990590 5.029386 4.874771 5.754933 4.607190 1.769373 0.000000 4.065087 6.690667 7.262927 5.978928 2.230704 2.883066 3.736183 3.530651 4.599475 4.161841 2.758926 2.780253 1.103671 3.565713 3.133710 3.113816 4.921747 3.773800 4.290699 4.776815 5.010476 5.980694 6.418473 6.496068 7.073428 3.839104 4.374603 3.745871 5.367839 5.281127 5.180454 3.866688 3.786427 2.196734 0.000000 5.327243 5.559328 6.794196 6.924828 2.192306 3.577482 4.396770 2.824849 4.682509 3.696059 4.062365 2.643372 1.105001 4.453232 3.624964 4.241128 5.779316 2.991558 4.597873 4.112569 4.826090 4.975926 6.224518 5.431361 7.204877 4.318429 3.730895 2.515231 5.489044 5.301415 4.475539 3.405159 5.143019 3.807264 1.777575 0.000000 5.522476 6.965037 8.275245 5.823197 2.227833 3.011242 3.214002 2.767932 3.594212 2.869236 3.615417 3.467905 1.101775 2.863650 4.330027 4.415209 4.649851 4.253750 5.592641 5.532101 6.122938 6.523234 7.593592 7.142866 8.453440 3.988149 3.837557 2.905906 4.180848 4.476219 3.809980 2.258052 4.522778 3.187592 1.785940 1.779044 0.000000 4.958500 9.185776 9.906016 3.602384 3.769885 2.889380 2.218307 4.610971 3.546042 4.182200 2.770980 4.964950 3.600121 1.102740 5.115930 4.229551 2.756638 6.261860 6.480675 7.423720 7.526909 8.738560 8.949939 9.569082 9.406230 3.828002 5.302652 5.376907 3.755738 4.370820 5.202141 3.893703 2.854405 2.256167 3.407525 4.679148 3.216688 0.000000 5.913942 8.499949 9.769172 4.508508 3.224182 3.001283 2.214423 3.600714 2.810463 2.903635 3.591466 4.692289 2.834686 1.100719 5.321376 4.912375 3.418792 5.739377 6.718400 7.056369 7.493525 8.170340 8.982976 8.965024 9.701704 3.980526 4.495928 4.168697 2.972219 3.868595 3.852834 2.292908 4.068196 3.166902 3.136221 3.762830 2.025194 1.787546 0.000000 6.456085 9.710838 10.915185 3.430992 4.412686 3.590460 2.192822 4.673048 2.833927 3.689520 4.092886 5.838363 4.441463 1.104009 6.285122 5.599637 2.629380 6.991333 7.694233 8.287220 8.604729 9.472732 10.069711 10.412462 10.677345 4.320874 5.309673 5.459130 2.520784 3.742120 4.472717 3.387953 4.098861 3.866213 4.638844 5.441929 3.770293 1.780498 1.781953 0.000000 5.828623 2.795101 4.873723 7.418547 2.794916 4.173200 5.286229 2.588763 5.085730 4.081114 5.033630 2.181068 3.422571 6.116953 3.435749 4.733550 6.416096 1.093590 3.892368 2.148439 3.431875 2.626684 4.676961 3.676659 6.019947 4.160162 2.566258 2.115276 6.092083 5.112181 4.424442 4.515718 6.004467 5.415216 4.142932 2.944122 4.186753 6.543694 5.731527 7.040319 0.000000 2.437417 5.672531 4.044294 7.248188 4.733456 4.820412 6.366946 5.936660 7.244649 7.210584 4.144846 3.435082 5.308906 7.146640 2.145235 2.633690 6.731351 3.893477 1.095142 3.451046 2.190766 4.791887 2.791816 5.451539 2.648026 4.659208 5.828862 6.296851 8.289879 7.166636 8.035125 7.625202 4.638522 4.667281 4.903841 5.479115 6.352591 6.836188 7.322059 8.171235 4.986707 0.000000 7.707621 2.870167 3.969548 10.743910 5.930305 7.343983 8.598515 6.027876 8.558022 7.430427 7.748558 4.937845 5.900974 9.176821 5.565345 6.980790 9.752370 3.694896 5.196268 3.104686 4.069272 2.145228 4.397531 1.108946 5.745226 7.427257 6.104098 5.290921 9.530709 8.656253 7.708343 7.602238 8.776790 7.908698 6.249655 4.983162 6.723256 9.402702 8.633548 10.176308 3.546908 6.070133 0.000000 8.273553 2.652054 3.022002 11.534859 7.039087 8.297957 9.648778 7.126499 9.600943 8.602197 8.654556 5.824372 7.284534 10.415310 6.226342 7.691667 10.649057 4.524942 5.517163 3.487751 4.159031 2.157239 3.909811 1.101256 5.216301 8.172963 6.955470 6.517227 10.624643 9.519460 8.829510 8.941885 9.593034 8.976543 7.589288 6.485973 8.186206 10.623358 9.996109 11.420952 4.537774 6.251434 1.788884 0.000000 6.883928 3.329563 2.621809 10.695618 6.187373 7.382232 8.818269 6.645033 9.039987 8.142736 7.476793 4.890862 6.254109 9.450493 5.046329 6.414753 9.808640 3.847519 4.275459 2.758551 3.077954 2.199365 2.974236 1.100419 4.142846 7.397189 6.644131 6.151813 10.084613 9.078610 8.585315 8.381347 8.425065 7.689437 6.339298 5.510671 7.236077 9.501183 9.057716 10.511782 4.190641 4.929056 1.792355 1.798625 0.000000 4.630730 5.849259 3.126921 9.121881 6.787872 6.948052 8.486569 7.728187 9.182693 9.108856 6.439728 5.334942 7.494092 9.428827 4.312712 4.965278 8.736125 5.287106 2.974993 4.291816 2.935793 5.094009 2.174058 5.615070 1.106164 6.544877 7.380176 7.982463 10.257627 8.907543 9.783289 9.653790 6.814791 7.056737 7.206016 7.494825 8.567516 9.182482 9.616958 10.425884 6.284465 2.413754 6.543806 6.043611 5.060170 0.000000 4.633779 6.031677 3.190639 9.700663 6.768995 7.147611 8.718124 7.854332 9.507145 9.260958 6.501288 5.323219 7.107562 9.417074 4.315534 4.992245 9.171984 5.247535 2.971205 4.225462 2.887683 4.995639 2.183435 5.088410 1.105213 7.012459 7.738346 7.959080 10.576422 9.430753 10.008888 9.620649 7.037503 6.858640 6.678705 6.971099 8.197157 9.083773 9.457327 10.477789 6.244493 2.453708 5.898759 5.621049 4.258638 1.779846 0.000000 6.091731 5.847643 2.531581 10.748216 7.843154 8.277905 9.852284 8.696321 10.457525 10.169670 7.840798 6.314690 8.370791 10.725070 5.493805 6.354449 10.265519 5.938609 4.078857 4.678457 3.514645 5.019754 2.148830 5.102368 1.100166 7.956175 8.391999 8.742645 11.553782 10.229517 10.784412 10.652951 8.350154 8.339092 8.107721 8.150407 9.471392 10.504074 10.772041 11.766500 6.822801 3.740059 6.107019 5.296033 4.423374 1.793660 1.801412 0.000000 0.4108087 0.1343200 0.1122134 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= 285 285 285 286 286 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16699 LenP2D= 52500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.97D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 286 286 286 287 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1092.46989633821 -1092.64170643797 -0.171810099756 -1092.80013084390 -0.158424405936 -1091.81643231873 0.983698525171 -1092.89703532242 -1.080603003690 -1092.97707655691 -0.080041234484 -1092.98377306510 -0.006696508192 -1092.98405757159 -0.000284506490 -1092.98412481962 -0.000067248037 -1092.98413802361 -0.000013203983 -1092.98454025854 -0.000402234932 -1092.98455027221 -0.000010013674 -1092.98454571810 0.000004554116 -1092.98455105880 -0.000005340705 -1092.98455121008 -0.000000151278 -1092.98455121305 -0.000000002966 -1092.98455121318 -0.000000000136 -1092.98455121340 -0.000000000216 -1092.98455121335 0.000000000045 -1092.98455121 19 1.088913087391e+03 -6.968187194958e+03 2.574498899993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -5.54110576e-01 1.61307610e+00 9.98858297e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018009580 -0.074088609 0.014399378 0.015540401 0.028590338 -0.071652493 0.057519829 0.026222168 0.042424263 -0.042087833 -0.062072474 -0.048887082 0.005070710 0.001251545 -0.007525632 0.004439371 -0.002588264 -0.005966327 -0.004488773 -0.003484364 -0.009309132 0.004906665 0.006004376 -0.000983518 -0.005931525 0.005285762 -0.008282435 -0.001382964 0.008627701 0.001047525 -0.013351881 -0.003384620 -0.000125478 -0.009475287 0.006981180 -0.002320228 -0.007185703 0.003342143 0.008562580 -0.004347964 0.003968231 0.012078082 -0.002175723 -0.007317797 0.000985960 -0.014722971 0.059057508 -0.010679749 0.040732953 0.059173199 0.047314409 -0.002998650 0.004513299 -0.000856361 0.004270888 -0.008207258 -0.001914891 0.005234637 0.011493539 0.002443365 0.001648482 -0.010034821 0.000724262 -0.015515544 -0.027348866 0.059727672 -0.048752305 -0.021984496 -0.034882033 0.018736608 0.007213804 0.014288634 0.010385818 -0.012624289 -0.012992596 -0.002556680 0.001929511 0.007762672 -0.000894116 -0.001259560 -0.000361156 -0.001923787 -0.000124107 0.000725416 -0.000104852 -0.001503162 0.001181680 0.001944230 -0.000703952 0.001460588 -0.000069898 -0.001602981 0.000279879 0.000112558 0.000283376 -0.000085431 0.004548631 0.001725171 0.000644829 0.003023528 0.000716875 -0.001430795 0.000920633 -0.003868815 0.003403169 0.004962985 0.003686473 -0.000190253 0.006107518 0.002753408 0.003232104 0.000273711 -0.003980766 0.001742384 -0.006370018 -0.002471770 -0.002248628 -0.004001236 0.000624630 -0.003297033 0.000757827 0.000770818 -0.001047772 -0.002264271 0.000693971 -0.000051479 -0.006169961 -0.000437052 0.003192595 0.000086232 0.003203057 -0.003583259 -0.005231280 0.000750788 -0.002294641 -0.004081610 0.001764144 -0.001372817 -0.004470541 -0.002952867 0.001697983 0.001321579 0.001413876 0.003021792 0.074088609 0.018460788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1093.01546640185 -1093.01556745655 -0.000101054705 -1093.01557032989 -0.000002873340 -1093.01599552324 -0.000425193345 -1093.01599960227 -0.000004079029 -1093.01599525377 0.000004348500 -1093.01600255518 -0.000007301418 -1093.01600273880 -0.000000183620 -1093.01600273996 -0.000000001156 -1093.01600274113 -0.000000001172 -1093.01600274118 -0.000000000051 -1093.01600274120 -0.000000000013 -1093.01600274 12 1.087496792187e+03 -6.915591820652e+03 2.549135530365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775670 -18.768896 -18.759530 -14.020276 -10.010386 -10.005923 -10.002588 -9.973804 -9.955811 -9.953977 -9.951742 -9.951106 -9.948318 -9.943664 -9.942820 -9.941458 -9.936651 -9.923658 -9.922437 -9.918805 -9.918400 -9.916052 -9.913542 -9.913301 -9.899960 -0.970478 -0.964373 -0.955537 -0.846447 -0.828312 -0.801809 -0.761229 -0.741766 -0.724296 -0.715182 -0.693834 -0.678963 -0.671917 -0.643711 -0.639502 -0.607745 -0.600805 -0.584034 -0.561616 -0.539177 -0.520961 -0.503678 -0.484136 -0.469587 -0.466403 -0.451857 -0.440037 -0.433158 -0.425131 -0.423465 -0.417202 -0.413189 -0.408797 -0.403112 -0.397095 -0.393267 -0.390930 -0.388980 -0.383041 -0.378263 -0.371361 -0.368339 -0.363807 -0.357593 -0.352829 -0.350390 -0.348885 -0.337721 -0.334110 -0.330583 -0.329984 -0.319614 -0.316410 -0.310781 -0.308582 -0.306734 -0.302653 -0.296327 -0.288370 -0.280988 -0.259254 -0.254943 -0.224564 -0.217062 -0.205979 -0.123555 -0.110852 -0.066380 -0.045459 -0.020398 -0.018769 -0.007881 0.036212 0.057385 0.064755 0.067045 0.070726 0.081252 0.085307 0.090217 0.094837 0.094950 0.100292 0.107195 0.112554 0.113989 0.121341 0.124580 0.126771 0.128866 0.135377 0.136657 0.140892 0.147138 0.149958 0.153042 0.157966 0.159800 0.166434 0.168713 0.171790 0.173399 0.180066 0.184993 0.185708 0.191794 0.195941 0.202210 0.205353 0.209050 0.219408 0.226981 0.227958 0.233620 0.235965 0.243559 0.249910 0.253661 0.257282 0.264044 0.269279 0.279834 0.281933 0.284427 0.286577 0.291479 0.295525 0.303801 0.304952 0.309580 0.322199 0.325596 0.331226 0.334956 0.342818 0.348647 0.349209 0.357704 0.363848 0.373353 0.378979 0.381611 0.384702 0.390825 0.397769 0.402847 0.408645 0.410089 0.422473 0.429644 0.433834 0.441423 0.442512 0.443588 0.453138 0.457241 0.458796 0.463079 0.468003 0.482395 0.493937 0.500550 0.507547 0.513104 0.519953 0.525969 0.529666 0.547860 0.557972 0.565793 0.580205 0.589798 0.597136 0.599190 0.609681 0.618771 0.628768 0.642280 0.655011 0.671732 0.673797 0.688848 0.706676 0.720305 0.748554 0.768372 0.774461 0.777318 0.781733 0.805114 0.808811 0.829861 0.836543 0.848044 0.855664 0.868498 0.877124 0.885327 0.897914 0.908351 0.923356 0.929472 0.942159 0.953463 0.972926 0.979522 0.996796 1.008990 1.021952 1.035929 1.038528 1.051873 1.064552 1.066644 1.078586 1.086381 1.099611 1.102962 1.108089 1.112199 1.117156 1.125529 1.140645 1.152438 1.159554 1.173863 1.184519 1.192461 1.205142 1.216143 1.225128 1.261198 1.269825 1.280398 1.309856 1.325554 1.366021 1.384837 1.419111 1.435039 1.458349 1.494618 1.522227 1.659659 1.686355 1.713751 22.301761 22.471016 22.504044 22.527807 22.543301 22.551562 22.582987 22.597772 22.606020 22.608223 22.622120 22.622602 22.642033 22.651601 22.673403 22.688663 22.698802 22.724295 22.751981 22.755261 22.798648 31.490329 41.522154 41.541593 41.548420 29.116649 29.116838 29.117019 22.047721 15.955656 15.954923 15.956274 15.958930 15.952983 15.958466 15.952250 15.947031 15.952422 15.951445 15.957648 15.951987 15.951993 15.957019 15.953782 15.957343 15.956669 15.955683 15.954372 15.955418 15.954847 2.605152 2.615071 2.639607 2.078940 1.518597 1.472048 1.510315 1.484371 1.565126 1.590609 1.508335 1.495214 1.505387 1.390597 1.395734 1.526977 1.479867 1.514045 1.421725 1.447499 1.550215 1.573221 1.135827 1.407595 1.397031 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13254 0.85913 0.97712 0.86661 1.33295 1.07110 0.95953 0.42836 0.22359 0.34874 1.13256 0.85913 0.97760 0.88092 1.19161 1.09425 1.07432 0.40800 0.30652 0.27848 1.13256 0.85910 0.97727 0.88163 1.18504 1.20930 0.96347 0.32541 0.33011 0.34913 1.16044 0.82961 0.95268 0.75431 0.86504 0.92746 0.91701 0.20710 0.19277 0.19571 1.17436 0.81377 0.71325 0.62008 0.84450 0.86989 0.85598 -0.00663 -0.02858 -0.06201 1.17435 0.81395 0.71373 0.67090 0.83824 0.85664 0.90814 0.03348 0.00685 0.14037 1.17438 0.81383 0.72539 0.56495 0.86342 0.85752 0.85693 -0.03467 -0.06822 -0.07602 1.17428 0.81415 0.71996 0.66811 0.88019 0.87049 0.91144 0.10792 0.11561 0.20452 1.17431 0.81414 0.72251 0.66691 0.92042 0.83363 0.90067 0.19202 0.07097 0.17038 1.17426 0.81417 0.71918 0.64622 0.85744 0.89504 0.91268 0.07559 0.16397 0.19667 1.17421 0.81399 0.71831 0.69234 0.88105 0.89750 0.92087 0.17029 0.14578 0.21540 1.17445 0.81357 0.75602 0.46097 0.91489 0.91990 0.72377 -0.13316 -0.21819 0.18362 1.17424 0.81417 0.72029 0.73810 0.93000 0.92706 0.85153 0.22947 0.25041 0.14335 1.17422 0.81424 0.72118 0.74225 0.90994 0.93616 0.86818 0.20539 0.24146 0.14886 1.17432 0.81368 0.74591 0.50517 0.91513 0.91105 0.79265 -0.04622 -0.17509 0.23540 1.17463 0.81365 0.78822 0.38676 0.93102 0.86329 0.66367 0.16302 0.05934 0.17820 1.17467 0.81351 0.78557 0.37077 0.80813 0.85200 0.84029 0.22781 0.19783 0.20158 1.17433 0.81379 0.74595 0.61827 0.90641 0.95734 0.76750 0.06748 0.26237 0.24780 1.17437 0.81375 0.74990 0.64941 0.92123 0.97099 0.71747 0.14451 0.18138 0.21753 1.17441 0.81365 0.75830 0.47867 0.92488 0.91916 0.73326 -0.01176 -0.21906 0.19534 1.17435 0.81375 0.74729 0.51907 0.90461 0.90939 0.79728 -0.08041 -0.20480 0.22725 1.17468 0.81370 0.79289 0.39958 0.81349 0.79622 0.82318 0.12912 0.11556 0.05738 1.17464 0.81372 0.79304 0.35002 0.87601 0.90586 0.67135 0.09330 0.03191 0.16308 1.17422 0.81426 0.73172 0.69096 0.90669 0.93278 0.89072 0.19061 0.21905 0.18724 1.17418 0.81426 0.72563 0.72474 0.94776 0.86932 0.92664 0.25255 0.14705 0.20527 0.51225 0.25124 0.51222 0.26156 0.51617 0.28012 0.51350 0.26293 0.51235 0.26361 0.51259 0.26642 0.51555 0.27389 0.50529 0.20332 0.50718 0.24062 0.51265 0.25172 0.51103 0.25182 0.51515 0.26116 0.51166 0.24373 0.51411 0.26336 0.50942 0.25234 0.51480 0.21508 0.50938 0.19467 0.50251 0.27023 0.50390 0.22604 0.50968 0.24801 0.50278 0.24668 0.50415 0.25052 0.50521 0.22975 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 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.199684 -0.203396 -0.213027 -0.002126 0.205394 -0.156644 0.322498 -0.466658 -0.465950 -0.455224 -0.629742 0.404157 -0.778603 -0.761877 0.127992 -0.021800 -0.272163 -0.561241 -0.540540 0.233138 0.192231 0.084209 0.127067 -0.738259 -0.787407 0.236519 0.226220 0.203709 0.223571 0.224038 0.220988 0.210568 0.291390 0.252195 0.235636 0.237149 0.223698 0.244611 0.222527 0.238240 0.270112 0.295953 0.227255 0.270056 0.242302 0.250539 0.245334 0.265046 0.00000 -5.95266510e-01 1.03662784e+00 2.04153845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5130 2.6348 5.1891 6.0132 -164.9707 -159.9477 -152.1384 -30.0327 -1.6901 4.5911 -5.9518 -0.9287 6.8805 -30.0327 -1.6901 4.5911 26.5247 11.3143 -33.8980 30.5054 4.1323 106.6280 19.6252 -3.0821 -0.0304 55.7726 -10131.1760 -2959.0942 -869.2794 -576.2585 -213.1878 -234.8969 64.3813 -130.7689 -41.3991 -2023.3535 -1848.8310 -620.8416 -58.3307 -4.1328 -85.5406 0 -1093.0160027 8.742E-9 1.725E-5 -4.425011,-0.6904874,5.1154984,-22.3285597,-1.256519,3.4133927 C01 [X(C21H23N1O3)] -0.5952665 1.0366278 2.0415385 @ -0.000000007 0.000002970 -0.000009222 0.000008988 0.000002782 -0.000018446 -0.000031706 -0.000024010 -0.000001444 0.000007819 -0.000003282 -0.000008752 -0.000012274 -0.000024478 0.000001766 0.000018530 0.000018234 -0.000016138 0.000029630 0.000032569 -0.000020812 0.000007672 -0.000001940 0.000005227 -0.000009700 -0.000029518 0.000016432 -0.000001273 0.000020907 0.000014579 0.000014114 -0.000030486 0.000020947 0.000022263 0.000021290 0.000007136 -0.000008862 -0.000009284 0.000006784 -0.000001502 -0.000003273 -0.000005446 -0.000002805 0.000002318 -0.000008527 -0.000022637 -0.000002084 0.000001633 -0.000030488 0.000003052 0.000017353 -0.000026262 -0.000034429 -0.000007780 -0.000009117 0.000009944 -0.000003322 0.000027237 0.000054851 -0.000032119 -0.000046970 -0.000042077 -0.000000630 -0.000038826 -0.000015403 0.000033378 0.000071228 0.000024771 0.000026423 0.000033985 -0.000055970 -0.000006396 -0.000015387 0.000017637 -0.000040437 0.000005693 0.000007110 0.000000684 0.000001964 0.000004515 -0.000001537 0.000004243 0.000001373 -0.000002362 -0.000000168 0.000002586 -0.000003777 0.000001268 0.000005330 -0.000000936 0.000002791 -0.000000461 0.000002166 0.000002874 -0.000006960 -0.000005481 0.000005527 0.000005289 -0.000005260 -0.000002106 0.000022640 0.000001690 -0.000001060 -0.000010681 -0.000000783 0.000008297 0.000001301 -0.000008126 -0.000003176 -0.000003056 -0.000000810 -0.000000232 -0.000002418 -0.000001172 0.000001466 0.000001101 0.000017218 -0.000004306 0.000005621 -0.000003609 -0.000005134 0.000006600 0.000013680 0.000003899 0.000003323 0.000006923 -0.000005622 0.000008081 0.000005232 -0.000003950 0.000018874 -0.000002667 -0.000000256 0.000001906 0.000012607 0.000008664 -0.000005895 0.000005273 -0.000006807 0.000014604 0.000005764 0.000002481 -0.000015873 -0.000006905 314.2295999999998 AuxInfo=1/0/N:25,24,14,13,10,9,8,19,18,11,17,23,22,21,20,15,12,16,6,7,5,4,3,2,1/CRV:8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:48O1O1O1N1CCCCCCCC3CCC3C3C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s7;s12;s1s11s15;s4s7;s12;s15;s18;s19s20;s2s20;s3s21;s22;s23;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000220360 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,24,14,13,10,9,8,19,18,11,17,23,22,21,20,15,12,16,6,7,5,4,3,2,1/CRV:8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:48O1O1O1N1CCCCCCCC3CCC3C3C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s7;s12;s1s11s15;s4s7;s12;s15;s18;s19s20;s2s20;s3s21;s22;s23;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19992.inp" -scrdir="/scratch/" chk=000220360-Freq.chk nprocshared=4 mem=7GB #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 000220360 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000077 0.000021 0.012921 0.003918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.931276e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2185.9435323521 296 692 296 90 90 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 48 48 48 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 0 314.2295999999998 AuxInfo=1/0/N:25,24,14,13,10,9,8,19,18,11,17,23,22,21,20,15,12,16,6,7,5,4,3,2,1/CRV:8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:48O1O1O1N1CCCCCCCC3CCC3C3C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s7;s12;s1s11s15;s4s7;s12;s15;s18;s19s20;s2s20;s3s21;s22;s23;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.372271 0.000000 6.405216 3.380958 0.000000 5.523783 9.544692 10.252567 0.000000 4.278726 5.428528 6.619847 5.002024 0.000000 3.713040 6.572413 7.409459 3.492927 1.576276 0.000000 4.986605 7.792506 8.934635 2.680976 2.681854 1.583573 0.000000 5.724305 5.172480 7.113527 5.389357 1.560704 2.555281 3.037962 0.000000 6.249125 7.510800 9.207034 3.478655 3.056067 2.569307 1.567335 2.549896 0.000000 6.588254 6.611785 8.649356 4.936928 2.590108 2.969208 2.575922 1.543618 1.541061 0.000000 2.434869 7.269258 7.428062 3.760849 2.579316 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2.826475 4.735414 3.672905 7.023969 3.887505 4.238458 5.820826 4.990535 6.538847 6.345079 3.868421 2.465237 4.522074 6.648920 1.415335 2.496831 6.370923 2.799295 0.000000 5.080506 2.403758 2.838466 8.100757 3.895329 4.929967 6.378589 4.333448 6.559719 5.874976 5.253985 2.479018 4.515224 7.267956 2.839019 4.336934 7.257779 1.412074 2.442884 0.000000 4.235740 3.549335 2.394694 8.071752 4.420699 5.116354 6.675994 5.206693 7.133792 6.698178 5.050328 2.875062 5.038803 7.558356 2.467972 3.813228 7.356752 2.455338 1.410288 1.431546 0.000000 6.588738 1.261624 2.646502 9.410304 5.072004 6.249712 7.599243 5.162511 7.554855 6.679326 6.719197 3.831627 5.592157 8.486509 4.359683 5.858358 8.543780 2.497149 3.874551 1.523850 2.610966 0.000000 5.182449 3.928601 1.268337 9.337133 5.917272 6.554391 8.119461 6.643153 8.571937 8.149257 6.389647 4.370987 6.503520 9.025708 3.846292 5.034750 8.708048 3.822517 2.541544 2.533026 1.498888 3.029026 0.000000 7.335794 2.437069 2.885808 10.629824 6.043443 7.323388 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5.115220 5.366958 2.806352 5.271904 4.155482 5.243630 4.725088 6.626693 5.657667 7.846381 3.775565 1.779263 0.000000 7.137510 8.524020 10.308759 3.609624 4.070851 3.528384 2.193091 3.514292 1.105832 2.193044 4.776742 5.467120 4.702895 2.708565 6.275000 6.059013 2.763199 6.299766 7.613675 7.645269 8.233610 8.605515 9.675904 9.742346 10.523995 3.764987 3.813812 4.341581 0.000000 6.347100 7.252141 8.964931 3.380938 3.430891 2.850961 2.192487 2.802232 1.107533 2.171552 4.266955 4.493728 4.589438 3.509843 5.268731 5.253678 2.594486 5.233085 6.476324 6.465020 7.012919 7.420223 8.377067 8.704020 9.239635 2.577804 2.607112 3.797791 1.778990 0.000000 7.581722 6.711614 9.088871 5.619775 3.533930 3.975721 3.525263 2.172493 2.169072 1.106237 5.472726 4.723724 4.167367 4.185885 5.954317 6.338543 4.617217 5.012512 7.121785 6.364859 7.320949 6.969010 8.717898 8.044195 9.847664 4.121043 2.473127 2.487855 2.514096 2.479425 0.000000 6.867542 7.184608 9.166627 5.399285 2.894998 3.387900 2.872701 2.193772 2.190588 1.107036 4.640500 4.353289 2.935707 2.945974 5.480099 5.654172 4.253902 4.927210 6.773412 6.338254 7.161912 7.136720 8.638804 8.020952 9.656096 4.000399 3.096370 2.497234 2.522411 3.095105 1.767659 0.000000 2.600122 8.130389 8.147278 3.072121 3.550451 2.203512 2.799729 4.752841 4.256119 5.039972 1.105561 3.940792 4.155539 3.336966 3.415521 2.137240 2.627074 5.338907 4.556969 6.146829 5.819270 7.628071 7.065904 8.608736 7.262291 2.518274 4.964814 5.673633 4.939350 4.458462 6.052387 5.311206 0.000000 2.851569 7.804787 7.957284 4.326887 2.885640 2.200401 2.916858 4.300594 4.334192 4.654852 1.108095 3.444207 2.826282 2.864922 3.153309 2.136366 3.513898 4.822050 4.407730 5.728371 5.565023 7.160411 6.911579 7.917304 7.243657 3.088239 4.862814 4.990590 5.029386 4.874771 5.754933 4.607190 1.769372 0.000000 4.065087 6.690667 7.262927 5.978927 2.230704 2.883065 3.736182 3.530651 4.599475 4.161841 2.758925 2.780253 1.103671 3.565713 3.133710 3.113814 4.921747 3.773800 4.290699 4.776816 5.010476 5.980694 6.418473 6.496068 7.073428 3.839103 4.374602 3.745872 5.367838 5.281127 5.180454 3.866688 3.786426 2.196734 0.000000 5.327243 5.559327 6.794196 6.924828 2.192306 3.577482 4.396770 2.824849 4.682509 3.696059 4.062365 2.643371 1.105001 4.453232 3.624964 4.241127 5.779316 2.991557 4.597873 4.112569 4.826090 4.975925 6.224518 5.431360 7.204876 4.318429 3.730894 2.515231 5.489043 5.301415 4.475539 3.405159 5.143019 3.807264 1.777575 0.000000 5.522477 6.965037 8.275245 5.823197 2.227834 3.011242 3.214002 2.767932 3.594212 2.869236 3.615417 3.467906 1.101776 2.863650 4.330027 4.415209 4.649851 4.253749 5.592642 5.532102 6.122939 6.523233 7.593593 7.142866 8.453440 3.988149 3.837557 2.905906 4.180848 4.476219 3.809979 2.258051 4.522778 3.187593 1.785940 1.779044 0.000000 4.958500 9.185775 9.906016 3.602384 3.769885 2.889380 2.218308 4.610971 3.546042 4.182200 2.770980 4.964951 3.600121 1.102740 5.115930 4.229551 2.756638 6.261860 6.480676 7.423721 7.526910 8.738560 8.949940 9.569083 9.406230 3.828003 5.302652 5.376907 3.755738 4.370820 5.202141 3.893703 2.854405 2.256168 3.407525 4.679148 3.216688 0.000000 5.913942 8.499949 9.769172 4.508508 3.224182 3.001282 2.214423 3.600714 2.810462 2.903635 3.591465 4.692289 2.834686 1.100718 5.321376 4.912374 3.418792 5.739377 6.718400 7.056370 7.493525 8.170340 8.982976 8.965024 9.701704 3.980526 4.495928 4.168697 2.972218 3.868594 3.852833 2.292908 4.068196 3.166902 3.136221 3.762830 2.025194 1.787546 0.000000 6.456085 9.710837 10.915185 3.430991 4.412686 3.590459 2.192822 4.673048 2.833927 3.689519 4.092885 5.838362 4.441463 1.104008 6.285122 5.599636 2.629379 6.991332 7.694233 8.287220 8.604729 9.472732 10.069711 10.412461 10.677344 4.320873 5.309673 5.459130 2.520784 3.742119 4.472716 3.387952 4.098860 3.866213 4.638844 5.441929 3.770293 1.780497 1.781953 0.000000 5.828622 2.795100 4.873723 7.418547 2.794916 4.173199 5.286228 2.588763 5.085730 4.081115 5.033629 2.181067 3.422571 6.116953 3.435748 4.733549 6.416096 1.093590 3.892368 2.148439 3.431874 2.626683 4.676961 3.676659 6.019946 4.160162 2.566258 2.115277 6.092083 5.112181 4.424442 4.515718 6.004466 5.415215 4.142932 2.944121 4.186753 6.543694 5.731527 7.040318 0.000000 2.437417 5.672530 4.044294 7.248188 4.733455 4.820413 6.366946 5.936660 7.244650 7.210584 4.144847 3.435082 5.308906 7.146641 2.145235 2.633691 6.731351 3.893478 1.095142 3.451045 2.190766 4.791886 2.791816 5.451538 2.648026 4.659208 5.828862 6.296851 8.289879 7.166636 8.035125 7.625202 4.638522 4.667281 4.903841 5.479114 6.352592 6.836189 7.322059 8.171234 4.986706 0.000000 7.707620 2.870168 3.969548 10.743909 5.930305 7.343983 8.598514 6.027876 8.558023 7.430427 7.748557 4.937845 5.900974 9.176821 5.565345 6.980789 9.752370 3.694895 5.196268 3.104686 4.069271 2.145228 4.397530 1.108945 5.745225 7.427257 6.104098 5.290921 9.530709 8.656253 7.708343 7.602238 8.776790 7.908698 6.249655 4.983162 6.723256 9.402703 8.633548 10.176308 3.546908 6.070133 0.000000 8.273552 2.652055 3.022002 11.534859 7.039087 8.297958 9.648778 7.126500 9.600943 8.602198 8.654556 5.824371 7.284534 10.415311 6.226342 7.691667 10.649057 4.524942 5.517163 3.487751 4.159031 2.157240 3.909811 1.101256 5.216300 8.172963 6.955470 6.517227 10.624643 9.519460 8.829510 8.941885 9.593033 8.976543 7.589288 6.485973 8.186206 10.623358 9.996109 11.420952 4.537775 6.251434 1.788884 0.000000 6.883927 3.329563 2.621809 10.695617 6.187373 7.382232 8.818269 6.645033 9.039988 8.142736 7.476792 4.890861 6.254109 9.450493 5.046329 6.414753 9.808639 3.847519 4.275459 2.758551 3.077953 2.199365 2.974235 1.100419 4.142845 7.397189 6.644131 6.151813 10.084612 9.078609 8.585315 8.381347 8.425064 7.689437 6.339299 5.510671 7.236077 9.501183 9.057716 10.511782 4.190641 4.929055 1.792356 1.798625 0.000000 4.630729 5.849259 3.126921 9.121880 6.787872 6.948052 8.486568 7.728187 9.182694 9.108856 6.439728 5.334942 7.494091 9.428828 4.312712 4.965278 8.736124 5.287106 2.974993 4.291816 2.935794 5.094009 2.174059 5.615070 1.106165 6.544877 7.380176 7.982463 10.257627 8.907543 9.783289 9.653790 6.814791 7.056736 7.206016 7.494824 8.567517 9.182482 9.616958 10.425883 6.284465 2.413753 6.543806 6.043612 5.060169 0.000000 4.633779 6.031677 3.190639 9.700663 6.768995 7.147612 8.718124 7.854332 9.507146 9.260958 6.501288 5.323218 7.107562 9.417075 4.315534 4.992245 9.171984 5.247535 2.971205 4.225461 2.887684 4.995639 2.183436 5.088410 1.105213 7.012459 7.738347 7.959080 10.576421 9.430753 10.008888 9.620649 7.037503 6.858639 6.678705 6.971098 8.197158 9.083774 9.457327 10.477789 6.244493 2.453707 5.898759 5.621049 4.258638 1.779846 0.000000 6.091730 5.847644 2.531581 10.748215 7.843153 8.277906 9.852284 8.696321 10.457525 10.169670 7.840798 6.314690 8.370791 10.725070 5.493806 6.354450 10.265518 5.938610 4.078857 4.678457 3.514645 5.019754 2.148830 5.102368 1.100166 7.956175 8.391999 8.742645 11.553781 10.229516 10.784412 10.652951 8.350154 8.339091 8.107721 8.150406 9.471392 10.504074 10.772041 11.766499 6.822800 3.740058 6.107019 5.296033 4.423374 1.793660 1.801411 0.000000 C21H23NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,24,14,13,10,9,8,19,18,11,17,23,22,21,20,15,12,16,6,7,5,4,3,2,1/CRV:8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:48O1O1O1N1CCCCCCCC3CCC3C3C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s7;s12;s1s11s15;s4s7;s12;s15;s18;s19s20;s2s20;s3s21;s22;s23;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;s19;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4108088 0.1343200 0.1122134 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= 19306 NPrTT= 98497 LenC2= 16699 LenP2D= 52500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.97D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 286 286 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1092.50404623964 -1092.62570924355 -0.121663003909 -1092.65320787948 -0.027498635932 -1090.87745493926 1.775752940222 -1092.78231810063 -1.904863161377 -1092.26713904622 0.515179054409 -1092.95469894063 -0.687559894408 -1093.01142147714 -0.056722536512 -1093.01486316394 -0.003441686799 -1093.01551460026 -0.000651436321 -1093.01557635239 -0.000061752130 -1093.01561649391 -0.000040141516 -1093.01599709795 -0.000380604045 -1093.01600404168 -0.000006943721 -1093.01599788258 0.000006159092 -1093.01600596516 -0.000008082578 -1093.01600620556 -0.000000240403 -1093.01600621144 -0.000000005874 -1093.01600621200 -0.000000000565 -1093.01600621219 -0.000000000186 -1093.01600621225 -0.000000000064 -1093.01600621 21 1.087496779434e+03 -6.915591966102e+03 2.549135648104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 760000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.37D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.19D+02 2.27D+00. 144 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.63D-01 4.57D-02. 144 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.19D-04 1.04D-03. 88 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.93D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 7.24D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 3.65D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 675 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.386 10.471 250.154 4.390 -0.575 162.679 509.764 45.742 517.470 24.192 13.097 303.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9216.200S Wed Dec 6 02:08:49 2017 -18.77567 -18.76889 -18.75953 -14.02028 -10.01039 -10.00592 -10.00259 -9.97380 -9.95581 -9.95398 -9.95174 -9.95111 -9.94832 -9.94366 -9.94282 -9.94146 -9.93665 -9.92366 -9.92244 -9.91881 -9.91840 -9.91605 -9.91354 -9.91330 -9.89996 -0.97048 -0.96437 -0.95554 -0.84645 -0.82831 -0.80181 -0.76123 -0.74177 -0.72429 -0.71518 -0.69383 -0.67896 -0.67192 -0.64371 -0.63950 -0.60774 -0.60080 -0.58403 -0.56162 -0.53918 -0.52096 -0.50368 -0.48414 -0.46959 -0.46640 -0.45186 -0.44004 -0.43316 -0.42513 -0.42346 -0.41720 -0.41319 -0.40880 -0.40311 -0.39709 -0.39327 -0.39093 -0.38898 -0.38304 -0.37826 -0.37136 -0.36834 -0.36381 -0.35759 -0.35283 -0.35039 -0.34888 -0.33772 -0.33411 -0.33058 -0.32998 -0.31961 -0.31641 -0.31078 -0.30858 -0.30673 -0.30265 -0.29633 -0.28837 -0.28099 -0.25925 -0.25494 -0.22456 -0.21706 -0.20598 -0.12355 -0.11085 -0.06638 -0.04546 -0.02040 -0.01877 -0.00788 0.03621 0.05739 0.06476 0.06705 0.07073 0.08125 0.08531 0.09022 0.09484 0.09495 0.10029 0.10719 0.11255 0.11399 0.12134 0.12458 0.12677 0.12887 0.13538 0.13666 0.14089 0.14714 0.14996 0.15304 0.15797 0.15980 0.16643 0.16871 0.17179 0.17340 0.18007 0.18499 0.18571 0.19179 0.19594 0.20221 0.20535 0.20905 0.21941 0.22698 0.22796 0.23362 0.23596 0.24356 0.24991 0.25366 0.25728 0.26405 0.26928 0.27983 0.28193 0.28443 0.28658 0.29148 0.29553 0.30380 0.30495 0.30959 0.32220 0.32560 0.33123 0.33496 0.34282 0.34864 0.34921 0.35771 0.36385 0.37335 0.37898 0.38162 0.38470 0.39083 0.39777 0.40285 0.40865 0.41009 0.42248 0.42965 0.43383 0.44143 0.44251 0.44359 0.45314 0.45724 0.45880 0.46308 0.46800 0.48239 0.49394 0.50055 0.50755 0.51311 0.51995 0.52597 0.52966 0.54786 0.55797 0.56579 0.58021 0.58980 0.59714 0.59919 0.60968 0.61877 0.62877 0.64228 0.65501 0.67174 0.67380 0.68885 0.70668 0.72030 0.74856 0.76837 0.77446 0.77732 0.78173 0.80511 0.80881 0.82986 0.83654 0.84805 0.85566 0.86849 0.87713 0.88533 0.89791 0.90835 0.92336 0.92947 0.94216 0.95347 0.97292 0.97952 0.99680 1.00899 1.02195 1.03593 1.03853 1.05187 1.06456 1.06665 1.07859 1.08638 1.09961 1.10296 1.10809 1.11220 1.11716 1.12553 1.14064 1.15244 1.15955 1.17386 1.18453 1.19246 1.20515 1.21615 1.22513 1.26120 1.26983 1.28040 1.30986 1.32555 1.36602 1.38484 1.41911 1.43504 1.45835 1.49462 1.52223 1.65966 1.68636 1.71375 22.30176 22.47102 22.50404 22.52781 22.54330 22.55156 22.58299 22.59777 22.60602 22.60822 22.62212 22.62260 22.64204 22.65160 22.67340 22.68866 22.69880 22.72430 22.75198 22.75526 22.79865 31.49033 41.52215 41.54159 41.54842 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 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.199691 -0.203392 -0.213021 -0.002122 0.205310 -0.156558 0.322429 -0.466642 -0.465924 -0.455245 -0.629786 0.404159 -0.778616 -0.761855 0.127981 -0.021773 -0.272171 -0.561226 -0.540540 0.233224 0.192183 0.084176 0.127052 -0.738267 -0.787404 0.236511 0.226220 0.203711 0.223574 0.224040 0.220990 0.210580 0.291403 0.252212 0.235644 0.237151 0.223712 0.244610 0.222530 0.238239 0.270104 0.295949 0.227255 0.270058 0.242307 0.250537 0.245334 0.265046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.199691 -0.203392 -0.213021 -0.002122 0.205310 0.079953 0.322429 -0.036710 -0.018309 -0.023675 -0.086171 0.404159 -0.082109 -0.056476 0.127981 -0.021773 -0.272171 -0.291122 -0.244591 0.233224 0.192183 0.084176 0.127052 0.001354 -0.026488 0.00000 5.63125692e-01 -1.05062079e+00 2.04349086e+00 3.13385653e+02 1.04705872e+01 2.50154210e+02 4.38983054e+00 -5.74716277e-01 1.62679468e+02 -2.3606 -0.0006 -0.0006 -0.0001 2.9940 7.2468 25.5154 28.9027 42.1614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3923 28.8893 42.1571 70.2700 77.5640 86.4908 102.0475 108.8363 117.2697 143.2070 146.3433 158.1477 163.5209 169.1685 192.6209 205.4921 229.3614 231.9537 255.0815 267.0482 283.4902 292.1573 303.3367 317.4958 333.9115 352.2324 362.9458 366.0536 381.8288 412.8954 451.7058 462.6811 467.4903 500.9026 514.4220 535.8492 548.2893 560.8289 573.4386 588.5211 594.9298 625.3389 641.0628 657.3818 694.5449 701.6335 713.5496 737.0554 774.8843 799.6190 846.6288 873.4218 886.8729 895.9237 904.8810 920.3856 930.1109 952.7950 958.8152 962.8651 975.6884 983.4542 1004.5767 1013.8502 1026.2926 1027.1812 1067.2409 1069.0857 1087.2062 1094.7608 1098.9887 1119.1165 1130.6288 1153.1824 1177.9416 1195.3283 1201.7874 1210.9782 1217.1479 1239.4958 1247.3130 1273.0726 1287.3565 1298.9128 1302.7003 1331.9970 1335.2139 1341.5619 1352.6020 1366.7601 1371.4608 1374.0241 1376.4311 1380.8650 1391.4657 1402.1934 1437.6496 1440.8051 1446.0969 1450.5324 1460.0847 1460.8324 1465.9601 1469.8712 1474.6603 1476.5328 1480.5374 1493.4870 1494.2871 1530.8336 1576.0005 1587.8172 1592.6262 1617.0806 2176.6928 2953.2577 2976.6552 2984.1471 2986.1780 2988.7735 2989.3807 2990.6441 2993.1390 3007.2186 3037.1347 3044.2349 3049.9094 3056.3351 3073.1859 3078.0111 3085.8160 3094.9204 3099.8012 3119.7685 3128.6673 3133.4192 3151.6006 3159.9279 5.2146 5.4558 3.5214 6.1390 1.4701 5.1080 3.4868 4.5503 5.3377 3.4386 1.1663 2.5060 1.4324 2.4854 2.6762 3.1139 2.6339 3.8307 2.1482 3.0396 2.9047 2.5947 2.7124 4.1272 3.4400 3.9524 4.0278 4.0920 2.8891 3.2822 3.6454 3.4950 3.1796 4.0782 3.0233 3.6505 4.0065 3.4070 4.1384 3.4669 3.6109 4.2340 3.7681 4.0930 3.3931 5.4744 5.1020 3.9621 3.0670 2.5694 1.7176 2.2774 2.4692 2.5859 1.7700 1.7776 2.1796 1.6063 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