Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %chk=H:\computaional year 3\exercise 2\1133.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40867 0.20124 0. C -2.87996 0.43984 0.26511 H -2.82449 1.42727 -0.14329 C -1.4266 -1.86357 -2.11977 C -0.40387 -1.34606 -0.64323 C -2.57684 -0.82043 -2.30889 H -2.9526 -0.88977 -3.30787 H -0.8149 0.60757 0.79198 H 0.46365 -1.85364 -0.27626 H -1.24187 -2.72001 -2.73399 O -5.05219 -1.36694 -0.92663 O -3.93341 -0.38527 1.50586 C -3.77875 -0.44105 -1.34379 H -4.21688 -0.10702 -2.26105 C -1.79109 0.59957 -2.74692 H -2.81198 0.91849 -2.77817 H -1.26063 1.01977 -3.57575 C -1.05365 1.18067 -1.47952 H -1.81755 1.76282 -1.00786 H -0.30483 1.83188 -1.87963 C -5.12881 -1.90399 0.9661 H -5.94261 -2.4843 0.58418 H -4.88231 -2.24052 1.95143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 estimate D2E/DX2 ! ! R2 R(1,5) 1.9538 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.8095 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,12) 1.8248 estimate D2E/DX2 ! ! R7 R(2,13) 2.0426 estimate D2E/DX2 ! ! R8 R(4,5) 1.8692 estimate D2E/DX2 ! ! R9 R(4,6) 1.5643 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(5,9) 1.07 estimate D2E/DX2 ! ! R12 R(6,7) 1.0696 estimate D2E/DX2 ! ! R13 R(6,13) 1.5874 estimate D2E/DX2 ! ! R14 R(6,15) 1.681 estimate D2E/DX2 ! ! R15 R(11,13) 1.6288 estimate D2E/DX2 ! ! R16 R(11,21) 1.9689 estimate D2E/DX2 ! ! R17 R(12,21) 2.0067 estimate D2E/DX2 ! ! R18 R(13,14) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.07 estimate D2E/DX2 ! ! R21 R(15,18) 1.5773 estimate D2E/DX2 ! ! R22 R(18,19) 1.07 estimate D2E/DX2 ! ! R23 R(18,20) 1.07 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 133.02 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.4773 estimate D2E/DX2 ! ! A3 A(2,1,18) 104.3919 estimate D2E/DX2 ! ! A4 A(5,1,8) 105.0124 estimate D2E/DX2 ! ! A5 A(5,1,18) 93.3578 estimate D2E/DX2 ! ! A6 A(8,1,18) 106.9039 estimate D2E/DX2 ! ! A7 A(1,2,3) 91.6172 estimate D2E/DX2 ! ! A8 A(1,2,12) 127.506 estimate D2E/DX2 ! ! A9 A(1,2,13) 102.8106 estimate D2E/DX2 ! ! A10 A(3,2,12) 134.9677 estimate D2E/DX2 ! ! A11 A(3,2,13) 96.9004 estimate D2E/DX2 ! ! A12 A(12,2,13) 94.9646 estimate D2E/DX2 ! ! A13 A(5,4,6) 108.2524 estimate D2E/DX2 ! ! A14 A(5,4,10) 125.4923 estimate D2E/DX2 ! ! A15 A(6,4,10) 126.2497 estimate D2E/DX2 ! ! A16 A(1,5,4) 101.4156 estimate D2E/DX2 ! ! A17 A(1,5,9) 132.8214 estimate D2E/DX2 ! ! A18 A(4,5,9) 125.675 estimate D2E/DX2 ! ! A19 A(4,6,7) 109.1484 estimate D2E/DX2 ! ! A20 A(4,6,13) 129.9867 estimate D2E/DX2 ! ! A21 A(4,6,15) 104.5433 estimate D2E/DX2 ! ! A22 A(7,6,13) 108.502 estimate D2E/DX2 ! ! A23 A(7,6,15) 88.6017 estimate D2E/DX2 ! ! A24 A(13,6,15) 108.0868 estimate D2E/DX2 ! ! A25 A(13,11,21) 115.5742 estimate D2E/DX2 ! ! A26 A(2,12,21) 120.2127 estimate D2E/DX2 ! ! A27 A(2,13,6) 104.405 estimate D2E/DX2 ! ! A28 A(2,13,11) 112.7948 estimate D2E/DX2 ! ! A29 A(2,13,14) 136.118 estimate D2E/DX2 ! ! A30 A(6,13,11) 127.721 estimate D2E/DX2 ! ! A31 A(6,13,14) 82.1519 estimate D2E/DX2 ! ! A32 A(11,13,14) 94.4096 estimate D2E/DX2 ! ! A33 A(6,15,16) 79.2459 estimate D2E/DX2 ! ! A34 A(6,15,17) 139.9355 estimate D2E/DX2 ! ! A35 A(6,15,18) 108.6856 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A37 A(16,15,18) 111.0846 estimate D2E/DX2 ! ! A38 A(17,15,18) 104.2385 estimate D2E/DX2 ! ! A39 A(1,18,15) 111.4606 estimate D2E/DX2 ! ! A40 A(1,18,19) 78.1118 estimate D2E/DX2 ! ! A41 A(1,18,20) 140.5763 estimate D2E/DX2 ! ! A42 A(15,18,19) 102.7593 estimate D2E/DX2 ! ! A43 A(15,18,20) 104.534 estimate D2E/DX2 ! ! A44 A(19,18,20) 109.4712 estimate D2E/DX2 ! ! A45 A(11,21,12) 91.6592 estimate D2E/DX2 ! ! A46 A(11,21,22) 80.4681 estimate D2E/DX2 ! ! A47 A(11,21,23) 164.1653 estimate D2E/DX2 ! ! A48 A(12,21,22) 163.6462 estimate D2E/DX2 ! ! A49 A(12,21,23) 81.553 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -139.9277 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 64.1657 estimate D2E/DX2 ! ! D3 D(5,1,2,13) -42.4766 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 83.4648 estimate D2E/DX2 ! ! D5 D(8,1,2,12) -72.4418 estimate D2E/DX2 ! ! D6 D(8,1,2,13) -179.0841 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -31.1339 estimate D2E/DX2 ! ! D8 D(18,1,2,12) 172.9595 estimate D2E/DX2 ! ! D9 D(18,1,2,13) 66.3172 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 47.4294 estimate D2E/DX2 ! ! D11 D(2,1,5,9) -129.1977 estimate D2E/DX2 ! ! D12 D(8,1,5,4) -174.3545 estimate D2E/DX2 ! ! D13 D(8,1,5,9) 9.0184 estimate D2E/DX2 ! ! D14 D(18,1,5,4) -65.8552 estimate D2E/DX2 ! ! D15 D(18,1,5,9) 117.5177 estimate D2E/DX2 ! ! D16 D(2,1,18,15) -67.3924 estimate D2E/DX2 ! ! D17 D(2,1,18,19) 31.8001 estimate D2E/DX2 ! ! D18 D(2,1,18,20) 138.0796 estimate D2E/DX2 ! ! D19 D(5,1,18,15) 68.7137 estimate D2E/DX2 ! ! D20 D(5,1,18,19) 167.9061 estimate D2E/DX2 ! ! D21 D(5,1,18,20) -85.8143 estimate D2E/DX2 ! ! D22 D(8,1,18,15) 175.513 estimate D2E/DX2 ! ! D23 D(8,1,18,19) -85.2945 estimate D2E/DX2 ! ! D24 D(8,1,18,20) 20.985 estimate D2E/DX2 ! ! D25 D(1,2,12,21) -98.9099 estimate D2E/DX2 ! ! D26 D(3,2,12,21) 116.3132 estimate D2E/DX2 ! ! D27 D(13,2,12,21) 11.4079 estimate D2E/DX2 ! ! D28 D(1,2,13,6) -8.0597 estimate D2E/DX2 ! ! D29 D(1,2,13,11) 134.4195 estimate D2E/DX2 ! ! D30 D(1,2,13,14) -101.7114 estimate D2E/DX2 ! ! D31 D(3,2,13,6) 85.1891 estimate D2E/DX2 ! ! D32 D(3,2,13,11) -132.3317 estimate D2E/DX2 ! ! D33 D(3,2,13,14) -8.4626 estimate D2E/DX2 ! ! D34 D(12,2,13,6) -138.3372 estimate D2E/DX2 ! ! D35 D(12,2,13,11) 4.142 estimate D2E/DX2 ! ! D36 D(12,2,13,14) 128.0111 estimate D2E/DX2 ! ! D37 D(6,4,5,1) 4.1673 estimate D2E/DX2 ! ! D38 D(6,4,5,9) -178.8778 estimate D2E/DX2 ! ! D39 D(10,4,5,1) -176.6525 estimate D2E/DX2 ! ! D40 D(10,4,5,9) 0.3024 estimate D2E/DX2 ! ! D41 D(5,4,6,7) 160.414 estimate D2E/DX2 ! ! D42 D(5,4,6,13) -62.7287 estimate D2E/DX2 ! ! D43 D(5,4,6,15) 66.7795 estimate D2E/DX2 ! ! D44 D(10,4,6,7) -18.7583 estimate D2E/DX2 ! ! D45 D(10,4,6,13) 118.099 estimate D2E/DX2 ! ! D46 D(10,4,6,15) -112.3928 estimate D2E/DX2 ! ! D47 D(4,6,13,2) 66.9076 estimate D2E/DX2 ! ! D48 D(4,6,13,11) -67.8706 estimate D2E/DX2 ! ! D49 D(4,6,13,14) -157.3838 estimate D2E/DX2 ! ! D50 D(7,6,13,2) -156.0294 estimate D2E/DX2 ! ! D51 D(7,6,13,11) 69.1925 estimate D2E/DX2 ! ! D52 D(7,6,13,14) -20.3208 estimate D2E/DX2 ! ! D53 D(15,6,13,2) -61.3132 estimate D2E/DX2 ! ! D54 D(15,6,13,11) 163.9087 estimate D2E/DX2 ! ! D55 D(15,6,13,14) 74.3954 estimate D2E/DX2 ! ! D56 D(4,6,15,16) 178.6957 estimate D2E/DX2 ! ! D57 D(4,6,15,17) 71.1597 estimate D2E/DX2 ! ! D58 D(4,6,15,18) -72.5012 estimate D2E/DX2 ! ! D59 D(7,6,15,16) 69.2664 estimate D2E/DX2 ! ! D60 D(7,6,15,17) -38.2696 estimate D2E/DX2 ! ! D61 D(7,6,15,18) 178.0695 estimate D2E/DX2 ! ! D62 D(13,6,15,16) -39.7574 estimate D2E/DX2 ! ! D63 D(13,6,15,17) -147.2934 estimate D2E/DX2 ! ! D64 D(13,6,15,18) 69.0457 estimate D2E/DX2 ! ! D65 D(21,11,13,2) -18.2671 estimate D2E/DX2 ! ! D66 D(21,11,13,6) 113.5077 estimate D2E/DX2 ! ! D67 D(21,11,13,14) -163.009 estimate D2E/DX2 ! ! D68 D(13,11,21,12) 21.3849 estimate D2E/DX2 ! ! D69 D(13,11,21,22) -173.03 estimate D2E/DX2 ! ! D70 D(13,11,21,23) -42.7379 estimate D2E/DX2 ! ! D71 D(2,12,21,11) -19.5565 estimate D2E/DX2 ! ! D72 D(2,12,21,22) -80.2383 estimate D2E/DX2 ! ! D73 D(2,12,21,23) 146.0727 estimate D2E/DX2 ! ! D74 D(6,15,18,1) -4.2209 estimate D2E/DX2 ! ! D75 D(6,15,18,19) -86.2926 estimate D2E/DX2 ! ! D76 D(6,15,18,20) 159.3908 estimate D2E/DX2 ! ! D77 D(16,15,18,1) 81.1495 estimate D2E/DX2 ! ! D78 D(16,15,18,19) -0.9222 estimate D2E/DX2 ! ! D79 D(16,15,18,20) -115.2388 estimate D2E/DX2 ! ! D80 D(17,15,18,1) -161.049 estimate D2E/DX2 ! ! D81 D(17,15,18,19) 116.8793 estimate D2E/DX2 ! ! D82 D(17,15,18,20) 2.5627 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408669 0.201238 0.000000 2 6 0 -2.879960 0.439835 0.265114 3 1 0 -2.824492 1.427271 -0.143289 4 6 0 -1.426597 -1.863568 -2.119765 5 6 0 -0.403869 -1.346061 -0.643228 6 6 0 -2.576840 -0.820426 -2.308885 7 1 0 -2.952596 -0.889771 -3.307866 8 1 0 -0.814900 0.607574 0.791978 9 1 0 0.463655 -1.853641 -0.276260 10 1 0 -1.241867 -2.720012 -2.733995 11 8 0 -5.052191 -1.366940 -0.926630 12 8 0 -3.933414 -0.385271 1.505857 13 6 0 -3.778754 -0.441050 -1.343790 14 1 0 -4.216879 -0.107019 -2.261052 15 6 0 -1.791093 0.599572 -2.746923 16 1 0 -2.811983 0.918485 -2.778175 17 1 0 -1.260634 1.019765 -3.575749 18 6 0 -1.053650 1.180667 -1.479523 19 1 0 -1.817549 1.762815 -1.007863 20 1 0 -0.304831 1.831883 -1.879631 21 6 0 -5.128809 -1.903990 0.966102 22 1 0 -5.942611 -2.484299 0.584177 23 1 0 -4.882306 -2.240524 1.951435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513907 0.000000 3 H 1.878362 1.070000 0.000000 4 C 2.959248 3.620163 4.085363 0.000000 5 C 1.953843 3.185207 3.714933 1.869211 0.000000 6 C 2.781973 2.881947 3.131020 1.564279 2.787922 7 H 3.809986 3.813046 3.924238 2.165303 3.715442 8 H 1.070000 2.137802 2.363279 3.867683 2.458751 9 H 2.793643 4.090584 4.646932 2.640391 1.070000 10 H 4.004529 4.654314 5.139690 1.070000 2.638425 11 O 4.073460 3.066476 3.658399 3.849044 4.657000 12 O 2.997655 1.824831 2.689740 4.649154 4.242567 13 C 2.799216 2.042636 2.417115 2.856280 3.563661 14 H 3.618484 2.909969 2.962720 3.300166 4.323382 15 C 2.801875 3.206793 2.920943 2.567731 3.183616 16 H 3.194055 3.081450 2.683587 3.176888 3.935122 17 H 3.671223 4.208416 3.793876 3.234353 3.864047 18 C 1.809504 2.632109 2.232087 3.133108 2.739701 19 H 1.903022 2.121194 1.368945 3.813112 3.434612 20 H 2.722219 3.628915 3.086630 3.869416 3.411426 21 C 4.382326 3.322983 4.199752 4.819811 5.022577 22 H 5.301887 4.246433 5.054924 5.300093 5.786171 23 H 4.672949 3.746650 4.698424 5.353381 5.252499 6 7 8 9 10 6 C 0.000000 7 H 1.069562 0.000000 8 H 3.841741 4.860094 0.000000 9 H 3.800488 4.668024 2.972106 0.000000 10 H 2.360359 2.570157 4.866993 3.114461 0.000000 11 O 2.887330 3.210339 4.980658 5.575340 4.428989 12 O 4.072090 4.938467 3.349700 4.966514 5.538211 13 C 1.587430 2.177494 3.800730 4.597071 3.682680 14 H 1.789125 1.818497 4.626565 5.375638 3.987744 15 C 1.680974 1.970251 3.671082 4.148050 3.364737 16 H 1.816408 1.889480 4.102560 4.967300 3.963065 17 H 2.592999 2.565311 4.409719 4.702793 3.833384 18 C 2.648079 3.351947 2.354815 3.599594 4.101759 19 H 2.990371 3.689791 2.362057 4.337959 4.838045 20 H 3.518668 4.056835 2.982717 4.091999 4.725222 21 C 4.290943 4.902177 4.994805 5.729018 5.428160 22 H 4.739905 5.160495 5.991351 6.494484 5.758717 23 H 5.047988 5.762687 5.098999 5.804447 5.952811 11 12 13 14 15 11 O 0.000000 12 O 2.851724 0.000000 13 C 1.628784 2.854386 0.000000 14 H 2.016390 3.787794 1.070000 0.000000 15 C 4.220830 4.862674 2.646219 2.572894 0.000000 16 H 3.697285 4.616310 2.200100 1.814609 1.070000 17 H 5.204815 5.911057 3.668317 3.425997 1.070000 18 C 4.773292 4.433700 3.174048 3.503561 1.577275 19 H 4.501653 3.925551 2.969208 3.289917 2.092407 20 H 5.803284 5.435432 4.185868 4.382801 2.116544 21 C 1.968940 2.006691 3.049334 3.804634 5.585224 22 H 2.079393 3.048325 3.546012 4.089613 6.151552 23 H 3.012518 2.130938 3.913367 4.768614 6.300501 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 C 2.201584 2.112557 0.000000 19 H 2.199045 2.730626 1.070000 0.000000 20 H 2.815580 2.109481 1.070000 1.747303 0.000000 21 C 5.230071 6.643758 5.665960 5.320379 6.732436 22 H 5.717095 7.176653 6.449245 6.130963 7.515607 23 H 6.052667 7.368565 6.175323 5.846101 7.225984 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806516 1.478720 0.163556 2 6 0 -0.433284 1.196790 -0.658224 3 1 0 0.115068 1.288142 -1.572480 4 6 0 1.333785 -1.105340 1.505857 5 6 0 1.501500 0.728203 1.828255 6 6 0 0.824664 -1.300434 0.039671 7 1 0 1.042952 -2.298238 -0.277664 8 1 0 0.969494 2.533052 0.245553 9 1 0 1.845694 1.172796 2.738622 10 1 0 1.562586 -1.882494 2.204843 11 8 0 -2.037495 -1.395727 -0.328615 12 8 0 -2.172695 1.448205 -0.167055 13 6 0 -0.536640 -0.843118 -0.636825 14 1 0 -0.295166 -1.634722 -1.315024 15 6 0 2.092793 -0.760873 -0.922824 16 1 0 1.392329 -1.069967 -1.670294 17 1 0 3.079551 -1.052482 -1.216375 18 6 0 2.164958 0.811930 -0.828580 19 1 0 1.474314 1.125821 -1.583155 20 1 0 3.161431 1.053809 -1.134249 21 6 0 -3.269260 -0.097549 0.492490 22 1 0 -3.877015 -0.976587 0.545662 23 1 0 -3.699908 0.671072 1.099667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5425944 0.7930917 0.7119108 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.2247890762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = 0.850862833632 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0241 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07639 -0.97334 -0.92746 -0.90451 -0.88441 Alpha occ. eigenvalues -- -0.86884 -0.81301 -0.74719 -0.73306 -0.69697 Alpha occ. eigenvalues -- -0.63791 -0.59155 -0.58678 -0.57698 -0.50666 Alpha occ. eigenvalues -- -0.49471 -0.49307 -0.48045 -0.47562 -0.46067 Alpha occ. eigenvalues -- -0.44519 -0.42931 -0.41514 -0.40306 -0.37306 Alpha occ. eigenvalues -- -0.36726 -0.35829 -0.34558 -0.33725 -0.27858 Alpha virt. eigenvalues -- -0.06678 -0.03786 -0.00220 0.02139 0.02993 Alpha virt. eigenvalues -- 0.05994 0.07127 0.08541 0.09981 0.11898 Alpha virt. eigenvalues -- 0.13910 0.14610 0.15042 0.15815 0.16476 Alpha virt. eigenvalues -- 0.16968 0.18546 0.20511 0.21599 0.22013 Alpha virt. eigenvalues -- 0.22771 0.22911 0.23203 0.23532 0.24013 Alpha virt. eigenvalues -- 0.24221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144370 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.798341 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855320 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158862 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109888 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144666 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878665 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869844 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856769 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859911 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.542218 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.577586 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.945969 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867895 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.334559 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869011 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841337 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.286400 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.886991 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.844250 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.547436 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.894272 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.885441 Mulliken charges: 1 1 C -0.144370 2 C 0.201659 3 H 0.144680 4 C -0.158862 5 C -0.109888 6 C -0.144666 7 H 0.121335 8 H 0.130156 9 H 0.143231 10 H 0.140089 11 O -0.542218 12 O -0.577586 13 C 0.054031 14 H 0.132105 15 C -0.334559 16 H 0.130989 17 H 0.158663 18 C -0.286400 19 H 0.113009 20 H 0.155750 21 C 0.452564 22 H 0.105728 23 H 0.114559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014214 2 C 0.346339 4 C -0.018772 5 C 0.033343 6 C -0.023331 11 O -0.542218 12 O -0.577586 13 C 0.186136 15 C -0.044907 18 C -0.017640 21 C 0.672851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0419 Y= -0.2557 Z= 0.6225 Tot= 0.6743 N-N= 3.522247890762D+02 E-N=-6.320604431715D+02 KE=-3.532284367634D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.095702037 -0.075526971 -0.066741842 2 6 -0.083052364 -0.137187582 -0.035780528 3 1 -0.055336385 0.028321892 0.029677782 4 6 0.044557054 0.090143890 0.154273042 5 6 -0.167761372 0.014637976 -0.115848602 6 6 0.107088324 -0.051428613 0.002646995 7 1 -0.020767348 -0.029460335 -0.020245434 8 1 0.010434699 -0.004536290 0.005154032 9 1 -0.019143528 0.015812604 -0.003100437 10 1 0.003925868 0.013238048 0.011922459 11 8 0.121243054 0.025064470 0.072290049 12 8 0.033502956 0.018576336 -0.109320718 13 6 -0.009754516 -0.050180663 0.057952029 14 1 -0.045379698 0.043304543 0.012764955 15 6 -0.009280310 -0.008593836 0.084433670 16 1 -0.014370892 0.051847710 -0.014695888 17 1 0.004160458 -0.030223685 -0.016651149 18 6 -0.069325558 -0.042979808 0.017235466 19 1 -0.005950847 0.050413965 -0.010257999 20 1 0.025843440 -0.014053639 0.023380220 21 6 0.041159735 0.067923990 -0.066070397 22 1 -0.019854945 0.024903277 -0.007553927 23 1 0.032360138 -0.000017277 -0.005463777 ------------------------------------------------------------------- Cartesian Forces: Max 0.167761372 RMS 0.056876553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189088538 RMS 0.032248510 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00234 0.00251 0.00356 0.00570 Eigenvalues --- 0.00996 0.01034 0.01087 0.01181 0.02024 Eigenvalues --- 0.02175 0.02509 0.02872 0.03398 0.03611 Eigenvalues --- 0.03906 0.04548 0.04662 0.05635 0.05747 Eigenvalues --- 0.06153 0.06601 0.06807 0.06847 0.07189 Eigenvalues --- 0.07659 0.08066 0.08619 0.09042 0.09688 Eigenvalues --- 0.10462 0.10902 0.11433 0.11612 0.12006 Eigenvalues --- 0.12445 0.13611 0.13956 0.14302 0.15897 Eigenvalues --- 0.15996 0.16334 0.17123 0.18063 0.19384 Eigenvalues --- 0.19807 0.21931 0.23584 0.23810 0.25719 Eigenvalues --- 0.29510 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37285 RFO step: Lambda=-3.46093160D-01 EMin= 2.30248340D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.04348438 RMS(Int)= 0.00052484 Iteration 2 RMS(Cart)= 0.00058172 RMS(Int)= 0.00013498 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 -0.01151 0.00000 -0.00581 -0.00578 2.85509 R2 3.69223 -0.11488 0.00000 -0.09390 -0.09371 3.59852 R3 2.02201 0.00788 0.00000 0.00408 0.00408 2.02609 R4 3.41947 -0.05477 0.00000 -0.04342 -0.04339 3.37607 R5 2.02201 0.01194 0.00000 0.00618 0.00618 2.02819 R6 3.44843 -0.15013 0.00000 -0.11659 -0.11655 3.33188 R7 3.86002 -0.09670 0.00000 -0.08202 -0.08204 3.77799 R8 3.53230 -0.18909 0.00000 -0.15162 -0.15128 3.38102 R9 2.95606 -0.07586 0.00000 -0.04795 -0.04795 2.90811 R10 2.02201 -0.01676 0.00000 -0.00868 -0.00868 2.01333 R11 2.02201 -0.02409 0.00000 -0.01247 -0.01247 2.00953 R12 2.02118 0.02812 0.00000 0.01455 0.01455 2.03573 R13 2.99981 -0.01681 0.00000 -0.01050 -0.01062 2.98918 R14 3.17658 -0.01646 0.00000 -0.01164 -0.01176 3.16482 R15 3.07796 -0.13199 0.00000 -0.08706 -0.08702 2.99094 R16 3.72076 -0.10134 0.00000 -0.08611 -0.08625 3.63451 R17 3.79210 -0.08227 0.00000 -0.07055 -0.07067 3.72143 R18 2.02201 0.02116 0.00000 0.01096 0.01096 2.03296 R19 2.02201 0.02959 0.00000 0.01533 0.01533 2.03733 R20 2.02201 0.00309 0.00000 0.00160 0.00160 2.02361 R21 2.98062 -0.03150 0.00000 -0.02107 -0.02123 2.95939 R22 2.02201 0.02716 0.00000 0.01406 0.01406 2.03607 R23 2.02201 0.00079 0.00000 0.00041 0.00041 2.02242 R24 2.02201 0.00429 0.00000 0.00222 0.00222 2.02423 R25 2.02201 0.00243 0.00000 0.00126 0.00126 2.02326 A1 2.32164 -0.02871 0.00000 -0.02194 -0.02200 2.29964 A2 1.92819 0.01066 0.00000 0.00967 0.00951 1.93771 A3 1.82198 0.02057 0.00000 0.01426 0.01454 1.83652 A4 1.83281 0.00755 0.00000 0.00309 0.00319 1.83600 A5 1.62940 0.00104 0.00000 0.00351 0.00357 1.63297 A6 1.86582 -0.01091 0.00000 -0.00796 -0.00817 1.85765 A7 1.59902 0.04063 0.00000 0.03570 0.03567 1.63469 A8 2.22540 -0.02454 0.00000 -0.02126 -0.02133 2.20407 A9 1.79438 -0.00230 0.00000 -0.00030 -0.00040 1.79399 A10 2.35563 -0.02116 0.00000 -0.01931 -0.01928 2.33635 A11 1.69123 0.00470 0.00000 0.00465 0.00468 1.69592 A12 1.65745 0.00773 0.00000 0.00588 0.00595 1.66340 A13 1.88936 0.01044 0.00000 0.00720 0.00729 1.89665 A14 2.19025 -0.01199 0.00000 -0.00857 -0.00862 2.18164 A15 2.20347 0.00156 0.00000 0.00138 0.00134 2.20481 A16 1.77004 0.02777 0.00000 0.02306 0.02342 1.79346 A17 2.31817 -0.02071 0.00000 -0.01656 -0.01675 2.30142 A18 2.19344 -0.00713 0.00000 -0.00660 -0.00679 2.18666 A19 1.90500 0.00822 0.00000 0.00589 0.00602 1.91101 A20 2.26870 -0.02501 0.00000 -0.01989 -0.01999 2.24871 A21 1.82463 -0.00025 0.00000 0.00040 0.00018 1.82480 A22 1.89372 0.00557 0.00000 0.00484 0.00468 1.89840 A23 1.54639 0.00954 0.00000 0.01025 0.01014 1.55653 A24 1.88647 0.01482 0.00000 0.00970 0.00997 1.89644 A25 2.01715 0.00030 0.00000 0.00029 0.00030 2.01746 A26 2.09811 -0.00597 0.00000 -0.00144 -0.00145 2.09666 A27 1.82221 -0.00088 0.00000 -0.00080 -0.00092 1.82129 A28 1.96864 0.00026 0.00000 -0.00248 -0.00252 1.96612 A29 2.37571 -0.01395 0.00000 -0.01153 -0.01169 2.36402 A30 2.22915 -0.01406 0.00000 -0.01109 -0.01120 2.21795 A31 1.43382 0.03024 0.00000 0.02792 0.02823 1.46205 A32 1.64776 -0.00095 0.00000 0.00019 0.00020 1.64796 A33 1.38310 0.03618 0.00000 0.03098 0.03122 1.41432 A34 2.44233 -0.03262 0.00000 -0.02541 -0.02529 2.41705 A35 1.89692 -0.00834 0.00000 -0.00676 -0.00700 1.88992 A36 1.91063 -0.01658 0.00000 -0.01286 -0.01261 1.89803 A37 1.93879 -0.00774 0.00000 -0.00603 -0.00591 1.93288 A38 1.81930 0.02890 0.00000 0.02118 0.02096 1.84026 A39 1.94536 -0.00937 0.00000 -0.00866 -0.00870 1.93665 A40 1.36331 0.03201 0.00000 0.02822 0.02841 1.39172 A41 2.45352 -0.03344 0.00000 -0.02534 -0.02530 2.42822 A42 1.79349 -0.00076 0.00000 -0.00026 -0.00007 1.79342 A43 1.82446 0.03462 0.00000 0.02639 0.02607 1.85053 A44 1.91063 -0.01767 0.00000 -0.01446 -0.01426 1.89637 A45 1.59975 -0.00160 0.00000 -0.00154 -0.00160 1.59815 A46 1.40443 -0.00669 0.00000 -0.00486 -0.00462 1.39981 A47 2.86522 -0.02716 0.00000 -0.02195 -0.02196 2.84326 A48 2.85616 -0.02365 0.00000 -0.01953 -0.01957 2.83660 A49 1.42337 -0.00908 0.00000 -0.00678 -0.00664 1.41673 A50 1.91063 0.02723 0.00000 0.02134 0.02132 1.93196 D1 -2.44220 -0.01121 0.00000 -0.01179 -0.01178 -2.45398 D2 1.11990 -0.00011 0.00000 -0.00099 -0.00081 1.11909 D3 -0.74136 0.00295 0.00000 0.00129 0.00142 -0.73994 D4 1.45674 -0.00145 0.00000 -0.00150 -0.00149 1.45525 D5 -1.26435 0.00966 0.00000 0.00929 0.00948 -1.25487 D6 -3.12561 0.01272 0.00000 0.01157 0.01171 -3.11390 D7 -0.54339 -0.00449 0.00000 -0.00418 -0.00421 -0.54760 D8 3.01871 0.00661 0.00000 0.00661 0.00675 3.02547 D9 1.15745 0.00967 0.00000 0.00890 0.00898 1.16644 D10 0.82780 0.00672 0.00000 0.00444 0.00454 0.83234 D11 -2.25493 0.00774 0.00000 0.00636 0.00642 -2.24851 D12 -3.04306 -0.00077 0.00000 -0.00279 -0.00269 -3.04575 D13 0.15740 0.00026 0.00000 -0.00087 -0.00081 0.15659 D14 -1.14939 -0.01072 0.00000 -0.00960 -0.00967 -1.15906 D15 2.05107 -0.00970 0.00000 -0.00768 -0.00780 2.04328 D16 -1.17622 0.00425 0.00000 0.00276 0.00261 -1.17361 D17 0.55502 0.01648 0.00000 0.01405 0.01395 0.56896 D18 2.40994 0.02261 0.00000 0.02179 0.02149 2.43144 D19 1.19928 -0.01939 0.00000 -0.01465 -0.01470 1.18458 D20 2.93051 -0.00716 0.00000 -0.00336 -0.00337 2.92715 D21 -1.49774 -0.00103 0.00000 0.00438 0.00418 -1.49357 D22 3.06328 -0.01274 0.00000 -0.01143 -0.01142 3.05186 D23 -1.48867 -0.00051 0.00000 -0.00014 -0.00008 -1.48875 D24 0.36626 0.00562 0.00000 0.00760 0.00746 0.37372 D25 -1.72630 0.00011 0.00000 -0.00104 -0.00092 -1.72723 D26 2.03005 0.00191 0.00000 0.00168 0.00165 2.03170 D27 0.19911 -0.00559 0.00000 -0.00444 -0.00442 0.19469 D28 -0.14067 0.00125 0.00000 0.00182 0.00186 -0.13881 D29 2.34606 -0.01984 0.00000 -0.01753 -0.01761 2.32845 D30 -1.77520 -0.03801 0.00000 -0.03487 -0.03480 -1.81000 D31 1.48683 0.04407 0.00000 0.03979 0.03983 1.52666 D32 -2.30962 0.02298 0.00000 0.02044 0.02037 -2.28926 D33 -0.14770 0.00481 0.00000 0.00310 0.00317 -0.14453 D34 -2.41444 0.02535 0.00000 0.02248 0.02260 -2.39184 D35 0.07229 0.00426 0.00000 0.00313 0.00314 0.07543 D36 2.23422 -0.01391 0.00000 -0.01421 -0.01406 2.22016 D37 0.07273 0.00064 0.00000 0.00096 0.00095 0.07369 D38 -3.12201 -0.00103 0.00000 -0.00133 -0.00131 -3.12332 D39 -3.08317 0.00136 0.00000 0.00189 0.00184 -3.08132 D40 0.00528 -0.00032 0.00000 -0.00041 -0.00042 0.00485 D41 2.79975 0.01027 0.00000 0.01020 0.01012 2.80988 D42 -1.09482 -0.00100 0.00000 0.00098 0.00084 -1.09399 D43 1.16552 -0.00240 0.00000 -0.00284 -0.00278 1.16275 D44 -0.32739 0.00969 0.00000 0.00937 0.00932 -0.31807 D45 2.06122 -0.00158 0.00000 0.00014 0.00003 2.06125 D46 -1.96163 -0.00299 0.00000 -0.00367 -0.00358 -1.96520 D47 1.16776 -0.00425 0.00000 -0.00674 -0.00693 1.16083 D48 -1.18456 0.01236 0.00000 0.01107 0.01085 -1.17371 D49 -2.74687 -0.01190 0.00000 -0.01240 -0.01234 -2.75920 D50 -2.72323 -0.01453 0.00000 -0.01550 -0.01565 -2.73887 D51 1.20764 0.00208 0.00000 0.00231 0.00214 1.20977 D52 -0.35466 -0.02217 0.00000 -0.02116 -0.02105 -0.37572 D53 -1.07012 0.00344 0.00000 0.00115 0.00105 -1.06907 D54 2.86075 0.02005 0.00000 0.01896 0.01883 2.87958 D55 1.29844 -0.00420 0.00000 -0.00451 -0.00436 1.29409 D56 3.11883 0.01541 0.00000 0.01331 0.01337 3.13220 D57 1.24197 0.00414 0.00000 0.00114 0.00138 1.24336 D58 -1.26539 0.01851 0.00000 0.01657 0.01678 -1.24861 D59 1.20893 0.00438 0.00000 0.00446 0.00440 1.21333 D60 -0.66793 -0.00689 0.00000 -0.00771 -0.00758 -0.67551 D61 3.10790 0.00748 0.00000 0.00772 0.00781 3.11571 D62 -0.69390 -0.00601 0.00000 -0.00495 -0.00501 -0.69890 D63 -2.57075 -0.01727 0.00000 -0.01712 -0.01699 -2.58774 D64 1.20508 -0.00291 0.00000 -0.00169 -0.00159 1.20348 D65 -0.31882 -0.00275 0.00000 -0.00179 -0.00180 -0.32062 D66 1.98108 -0.02157 0.00000 -0.02063 -0.02064 1.96044 D67 -2.84504 0.01608 0.00000 0.01492 0.01501 -2.83003 D68 0.37324 -0.00064 0.00000 -0.00110 -0.00108 0.37215 D69 -3.01994 -0.02328 0.00000 -0.02004 -0.02013 -3.04007 D70 -0.74592 -0.00340 0.00000 -0.00460 -0.00455 -0.75047 D71 -0.34133 0.00545 0.00000 0.00387 0.00386 -0.33747 D72 -1.40042 -0.00591 0.00000 -0.00734 -0.00726 -1.40768 D73 2.54945 -0.01978 0.00000 -0.01665 -0.01672 2.53273 D74 -0.07367 -0.00089 0.00000 0.00014 0.00017 -0.07350 D75 -1.50609 -0.03383 0.00000 -0.02898 -0.02915 -1.53524 D76 2.78189 -0.02683 0.00000 -0.02268 -0.02308 2.75882 D77 1.41633 0.03408 0.00000 0.03040 0.03060 1.44693 D78 -0.01610 0.00114 0.00000 0.00129 0.00129 -0.01481 D79 -2.01130 0.00814 0.00000 0.00758 0.00736 -2.00394 D80 -2.81083 0.02721 0.00000 0.02435 0.02471 -2.78613 D81 2.03993 -0.00573 0.00000 -0.00476 -0.00461 2.03532 D82 0.04473 0.00127 0.00000 0.00153 0.00146 0.04619 Item Value Threshold Converged? Maximum Force 0.189089 0.000450 NO RMS Force 0.032249 0.000300 NO Maximum Displacement 0.219392 0.001800 NO RMS Displacement 0.043491 0.001200 NO Predicted change in Energy=-1.226063D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435042 0.191532 -0.020067 2 6 0 -2.903595 0.427863 0.244814 3 1 0 -2.883429 1.427778 -0.144642 4 6 0 -1.457751 -1.841117 -2.069414 5 6 0 -0.490072 -1.336279 -0.651731 6 6 0 -2.582370 -0.813924 -2.289274 7 1 0 -2.957423 -0.901338 -3.295349 8 1 0 -0.832591 0.586003 0.774271 9 1 0 0.362558 -1.848770 -0.275973 10 1 0 -1.267541 -2.705384 -2.662671 11 8 0 -5.001725 -1.356325 -0.918646 12 8 0 -3.891297 -0.393122 1.452762 13 6 0 -3.781852 -0.435586 -1.329994 14 1 0 -4.243323 -0.086875 -2.237070 15 6 0 -1.787541 0.591733 -2.733296 16 1 0 -2.803085 0.950335 -2.782254 17 1 0 -1.246127 0.975466 -3.573732 18 6 0 -1.057712 1.163155 -1.471032 19 1 0 -1.815014 1.781190 -1.017814 20 1 0 -0.277138 1.794614 -1.841610 21 6 0 -5.049941 -1.896105 0.926725 22 1 0 -5.872616 -2.468087 0.547963 23 1 0 -4.766209 -2.240222 1.900073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510847 0.000000 3 H 1.908310 1.073272 0.000000 4 C 2.886521 3.548857 4.052528 0.000000 5 C 1.904252 3.121071 3.691248 1.789159 0.000000 6 C 2.734338 2.840215 3.116940 1.538905 2.707787 7 H 3.773523 3.781854 3.918827 2.152932 3.642212 8 H 1.072160 2.143453 2.399775 3.790551 2.417844 9 H 2.731242 4.015224 4.614048 2.555390 1.063399 10 H 3.924733 4.576830 5.102410 1.065406 2.553974 11 O 3.990555 2.989835 3.582944 3.757531 4.519586 12 O 2.923052 1.763154 2.623581 4.519354 4.109352 13 C 2.759837 1.999224 2.384187 2.814908 3.479526 14 H 3.588740 2.866980 2.919202 3.296192 4.261596 15 C 2.765145 3.184583 2.932758 2.543277 3.119867 16 H 3.174429 3.073470 2.681679 3.179664 3.888157 17 H 3.644006 4.198614 3.826749 3.200140 3.801825 18 C 1.786541 2.625274 2.272131 3.089295 2.690844 19 H 1.914913 2.147261 1.424373 3.788748 3.407067 20 H 2.688612 3.622077 3.131616 3.829397 3.356136 21 C 4.280436 3.236145 4.109721 4.678002 4.857709 22 H 5.204641 4.158547 4.959104 5.170569 5.629568 23 H 4.549399 3.650738 4.602168 5.182856 5.061043 6 7 8 9 10 6 C 0.000000 7 H 1.077261 0.000000 8 H 3.795633 4.825857 0.000000 9 H 3.714416 4.586560 2.908523 0.000000 10 H 2.333628 2.551581 4.778595 3.014521 0.000000 11 O 2.833037 3.167790 4.901049 5.425040 4.336555 12 O 3.986628 4.865692 3.282487 4.816920 5.400689 13 C 1.581808 2.181565 3.764268 4.503796 3.640024 14 H 1.813861 1.853872 4.599351 5.307006 3.986603 15 C 1.674748 1.978330 3.635243 4.076447 3.338618 16 H 1.845089 1.927635 4.082212 4.913016 3.966922 17 H 2.576295 2.555078 4.384954 4.630269 3.791984 18 C 2.627346 3.346515 2.329199 3.537940 4.053347 19 H 2.989994 3.699759 2.367530 4.297529 4.809847 20 H 3.509839 4.070066 2.934638 4.016799 4.680280 21 C 4.195554 4.816025 4.895931 5.544715 5.276859 22 H 4.648859 5.071893 5.897502 6.319795 5.618825 23 H 4.934988 5.661865 4.972758 5.585039 5.768508 11 12 13 14 15 11 O 0.000000 12 O 2.790051 0.000000 13 C 1.582737 2.785231 0.000000 14 H 1.981140 3.719216 1.075798 0.000000 15 C 4.173591 4.787360 2.646113 2.595692 0.000000 16 H 3.691575 4.574324 2.233342 1.856695 1.078110 17 H 5.156670 5.842569 3.668151 3.449409 1.070847 18 C 4.712552 4.358874 3.161772 3.506780 1.566041 19 H 4.473138 3.891315 2.979933 3.297414 2.087688 20 H 5.753433 5.357352 4.185518 4.407608 2.126815 21 C 1.923300 1.969296 2.972196 3.732766 5.498031 22 H 2.036028 3.008282 3.468296 4.010134 6.067701 23 H 2.963430 2.092208 3.828707 4.693214 6.193588 16 17 18 19 20 16 H 0.000000 17 H 1.746766 0.000000 18 C 2.193382 2.119452 0.000000 19 H 2.186288 2.739625 1.077442 0.000000 20 H 2.824540 2.147135 1.070217 1.744672 0.000000 21 C 5.187206 6.555078 5.571912 5.269581 6.638127 22 H 5.674326 7.088782 6.359682 6.080473 7.429000 23 H 5.996473 7.259075 6.058075 5.778873 7.101538 21 22 23 21 C 0.000000 22 H 1.071176 0.000000 23 H 1.070666 1.761891 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789873 1.447187 0.173592 2 6 0 -0.439551 1.171498 -0.660178 3 1 0 0.084490 1.274510 -1.591136 4 6 0 1.268246 -1.076758 1.489975 5 6 0 1.418517 0.679140 1.798734 6 6 0 0.806911 -1.283659 0.036500 7 1 0 1.026764 -2.292647 -0.270257 8 1 0 0.954878 2.501349 0.278681 9 1 0 1.735237 1.116904 2.714632 10 1 0 1.479468 -1.842356 2.200141 11 8 0 -1.999537 -1.359337 -0.343268 12 8 0 -2.113282 1.422753 -0.166005 13 6 0 -0.541832 -0.825087 -0.651049 14 1 0 -0.313173 -1.607654 -1.352937 15 6 0 2.091984 -0.746441 -0.893427 16 1 0 1.425019 -1.046147 -1.685675 17 1 0 3.085627 -1.057276 -1.143966 18 6 0 2.158335 0.814423 -0.784870 19 1 0 1.502043 1.136055 -1.576523 20 1 0 3.161511 1.086012 -1.040293 21 6 0 -3.191990 -0.093600 0.478346 22 1 0 -3.807244 -0.969931 0.508768 23 1 0 -3.595030 0.673639 1.107018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5973797 0.8236009 0.7411640 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.9054299740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003125 0.004933 0.000652 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = 0.723654700963 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0203 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.099222596 -0.075171144 -0.066768134 2 6 -0.086511685 -0.135188866 -0.035654256 3 1 -0.049339953 0.023553497 0.029621041 4 6 0.056500030 0.086483462 0.161259474 5 6 -0.170650023 0.013276995 -0.119089260 6 6 0.093304505 -0.042905311 -0.004493755 7 1 -0.019910908 -0.027635124 -0.016614432 8 1 0.008916786 -0.004170602 0.006101376 9 1 -0.014868014 0.014577096 -0.001738010 10 1 0.003661916 0.010185438 0.008930401 11 8 0.115948265 0.019996466 0.076305194 12 8 0.031186912 0.021353667 -0.107747554 13 6 -0.006533512 -0.045970015 0.054023141 14 1 -0.039762242 0.042074914 0.013376155 15 6 -0.015827410 -0.006929321 0.078103899 16 1 -0.009957977 0.046695650 -0.014343476 17 1 0.003834707 -0.029608563 -0.014929189 18 6 -0.069924475 -0.036429834 0.021550540 19 1 -0.004115657 0.046687599 -0.009242289 20 1 0.023932471 -0.014932285 0.022213117 21 6 0.040622117 0.071465269 -0.069895374 22 1 -0.020991480 0.024545708 -0.003616382 23 1 0.031263029 -0.001954696 -0.007352227 ------------------------------------------------------------------- Cartesian Forces: Max 0.170650023 RMS 0.056346854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189053452 RMS 0.031330773 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.23D-01 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6226D-01 Trust test= 1.04D+00 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08190586 RMS(Int)= 0.00838924 Iteration 2 RMS(Cart)= 0.00964350 RMS(Int)= 0.00083468 Iteration 3 RMS(Cart)= 0.00002950 RMS(Int)= 0.00083441 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00083441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.01028 -0.01156 0.00000 -0.01144 2.84365 R2 3.59852 -0.11101 -0.18742 0.00000 -0.18607 3.41244 R3 2.02609 0.00800 0.00816 0.00000 0.00816 2.03425 R4 3.37607 -0.05561 -0.08679 0.00000 -0.08666 3.28942 R5 2.02819 0.01027 0.01237 0.00000 0.01237 2.04056 R6 3.33188 -0.14892 -0.23310 0.00000 -0.23285 3.09903 R7 3.77799 -0.09570 -0.16407 0.00000 -0.16422 3.61377 R8 3.38102 -0.18905 -0.30255 0.00000 -0.30026 3.08076 R9 2.90811 -0.06156 -0.09590 0.00000 -0.09586 2.81225 R10 2.01333 -0.01258 -0.01736 0.00000 -0.01736 1.99596 R11 2.00953 -0.01956 -0.02495 0.00000 -0.02495 1.98459 R12 2.03573 0.02469 0.02910 0.00000 0.02910 2.06483 R13 2.98918 -0.01840 -0.02125 0.00000 -0.02200 2.96719 R14 3.16482 -0.01885 -0.02353 0.00000 -0.02436 3.14046 R15 2.99094 -0.12299 -0.17403 0.00000 -0.17370 2.81724 R16 3.63451 -0.10309 -0.17249 0.00000 -0.17336 3.46115 R17 3.72143 -0.08149 -0.14133 0.00000 -0.14213 3.57930 R18 2.03296 0.01942 0.02191 0.00000 0.02191 2.05488 R19 2.03733 0.02556 0.03065 0.00000 0.03065 2.06798 R20 2.02361 0.00305 0.00320 0.00000 0.00320 2.02681 R21 2.95939 -0.02807 -0.04246 0.00000 -0.04352 2.91587 R22 2.03607 0.02579 0.02813 0.00000 0.02813 2.06420 R23 2.02242 0.00095 0.00082 0.00000 0.00082 2.02323 R24 2.02423 0.00429 0.00444 0.00000 0.00444 2.02867 R25 2.02326 0.00223 0.00252 0.00000 0.00252 2.02578 A1 2.29964 -0.02818 -0.04400 0.00000 -0.04433 2.25531 A2 1.93771 0.00978 0.01903 0.00000 0.01805 1.95575 A3 1.83652 0.01690 0.02908 0.00000 0.03078 1.86731 A4 1.83600 0.00790 0.00638 0.00000 0.00700 1.84300 A5 1.63297 0.00481 0.00713 0.00000 0.00752 1.64049 A6 1.85765 -0.01045 -0.01634 0.00000 -0.01760 1.84005 A7 1.63469 0.03706 0.07134 0.00000 0.07116 1.70585 A8 2.20407 -0.02383 -0.04266 0.00000 -0.04310 2.16097 A9 1.79399 -0.00208 -0.00079 0.00000 -0.00136 1.79263 A10 2.33635 -0.01895 -0.03856 0.00000 -0.03838 2.29797 A11 1.69592 0.00540 0.00937 0.00000 0.00955 1.70546 A12 1.66340 0.00788 0.01191 0.00000 0.01235 1.67575 A13 1.89665 0.00966 0.01458 0.00000 0.01516 1.91181 A14 2.18164 -0.01057 -0.01724 0.00000 -0.01753 2.16411 A15 2.20481 0.00092 0.00268 0.00000 0.00239 2.20720 A16 1.79346 0.02962 0.04685 0.00000 0.04907 1.84253 A17 2.30142 -0.02213 -0.03349 0.00000 -0.03460 2.26682 A18 2.18666 -0.00753 -0.01357 0.00000 -0.01467 2.17198 A19 1.91101 0.00986 0.01203 0.00000 0.01288 1.92390 A20 2.24871 -0.02543 -0.03998 0.00000 -0.04057 2.20814 A21 1.82480 0.00167 0.00035 0.00000 -0.00100 1.82380 A22 1.89840 0.00485 0.00936 0.00000 0.00830 1.90670 A23 1.55653 0.00856 0.02027 0.00000 0.01953 1.57606 A24 1.89644 0.01268 0.01994 0.00000 0.02165 1.91809 A25 2.01746 0.00128 0.00061 0.00000 0.00072 2.01818 A26 2.09666 -0.00419 -0.00289 0.00000 -0.00284 2.09382 A27 1.82129 -0.00093 -0.00184 0.00000 -0.00260 1.81869 A28 1.96612 -0.00170 -0.00504 0.00000 -0.00527 1.96085 A29 2.36402 -0.01368 -0.02338 0.00000 -0.02424 2.33978 A30 2.21795 -0.01209 -0.02240 0.00000 -0.02304 2.19491 A31 1.46205 0.02860 0.05647 0.00000 0.05832 1.52037 A32 1.64796 0.00105 0.00041 0.00000 0.00047 1.64843 A33 1.41432 0.03383 0.06244 0.00000 0.06384 1.47816 A34 2.41705 -0.02999 -0.05057 0.00000 -0.04969 2.36736 A35 1.88992 -0.00936 -0.01400 0.00000 -0.01553 1.87439 A36 1.89803 -0.01459 -0.02521 0.00000 -0.02372 1.87431 A37 1.93288 -0.00558 -0.01182 0.00000 -0.01097 1.92191 A38 1.84026 0.02680 0.04191 0.00000 0.04043 1.88069 A39 1.93665 -0.00897 -0.01741 0.00000 -0.01760 1.91905 A40 1.39172 0.03058 0.05683 0.00000 0.05797 1.44969 A41 2.42822 -0.03181 -0.05059 0.00000 -0.05026 2.37796 A42 1.79342 0.00081 -0.00014 0.00000 0.00100 1.79442 A43 1.85053 0.03189 0.05214 0.00000 0.05009 1.90062 A44 1.89637 -0.01587 -0.02853 0.00000 -0.02740 1.86897 A45 1.59815 -0.00249 -0.00321 0.00000 -0.00369 1.59446 A46 1.39981 -0.00488 -0.00924 0.00000 -0.00777 1.39204 A47 2.84326 -0.02734 -0.04392 0.00000 -0.04398 2.79929 A48 2.83660 -0.02353 -0.03913 0.00000 -0.03933 2.79727 A49 1.41673 -0.00782 -0.01328 0.00000 -0.01238 1.40435 A50 1.93196 0.02586 0.04265 0.00000 0.04257 1.97452 D1 -2.45398 -0.01113 -0.02356 0.00000 -0.02350 -2.47747 D2 1.11909 0.00092 -0.00163 0.00000 -0.00046 1.11863 D3 -0.73994 0.00308 0.00283 0.00000 0.00363 -0.73631 D4 1.45525 -0.00169 -0.00297 0.00000 -0.00292 1.45233 D5 -1.25487 0.01036 0.01896 0.00000 0.02012 -1.23475 D6 -3.11390 0.01252 0.02341 0.00000 0.02421 -3.08969 D7 -0.54760 -0.00337 -0.00842 0.00000 -0.00861 -0.55621 D8 3.02547 0.00868 0.01351 0.00000 0.01442 3.03989 D9 1.16644 0.01083 0.01796 0.00000 0.01851 1.18495 D10 0.83234 0.00655 0.00908 0.00000 0.00971 0.84205 D11 -2.24851 0.00695 0.01283 0.00000 0.01317 -2.23533 D12 -3.04575 -0.00086 -0.00537 0.00000 -0.00473 -3.05048 D13 0.15659 -0.00046 -0.00162 0.00000 -0.00126 0.15533 D14 -1.15906 -0.00911 -0.01934 0.00000 -0.01977 -1.17883 D15 2.04328 -0.00871 -0.01559 0.00000 -0.01630 2.02698 D16 -1.17361 0.00211 0.00523 0.00000 0.00432 -1.16929 D17 0.56896 0.01496 0.02790 0.00000 0.02726 0.59622 D18 2.43144 0.02079 0.04299 0.00000 0.04113 2.47256 D19 1.18458 -0.02056 -0.02941 0.00000 -0.02972 1.15485 D20 2.92715 -0.00770 -0.00674 0.00000 -0.00678 2.92036 D21 -1.49357 -0.00187 0.00835 0.00000 0.00709 -1.48648 D22 3.05186 -0.01228 -0.02283 0.00000 -0.02273 3.02913 D23 -1.48875 0.00057 -0.00016 0.00000 0.00021 -1.48855 D24 0.37372 0.00640 0.01492 0.00000 0.01408 0.38780 D25 -1.72723 -0.00081 -0.00184 0.00000 -0.00115 -1.72838 D26 2.03170 0.00315 0.00330 0.00000 0.00310 2.03480 D27 0.19469 -0.00585 -0.00884 0.00000 -0.00871 0.18598 D28 -0.13881 0.00089 0.00371 0.00000 0.00388 -0.13493 D29 2.32845 -0.01888 -0.03522 0.00000 -0.03569 2.29276 D30 -1.81000 -0.03526 -0.06960 0.00000 -0.06917 -1.87917 D31 1.52666 0.04028 0.07967 0.00000 0.07988 1.60654 D32 -2.28926 0.02051 0.04074 0.00000 0.04030 -2.24895 D33 -0.14453 0.00413 0.00635 0.00000 0.00683 -0.13770 D34 -2.39184 0.02412 0.04520 0.00000 0.04585 -2.34599 D35 0.07543 0.00434 0.00627 0.00000 0.00628 0.08171 D36 2.22016 -0.01204 -0.02812 0.00000 -0.02720 2.19296 D37 0.07369 0.00035 0.00191 0.00000 0.00185 0.07554 D38 -3.12332 -0.00082 -0.00263 0.00000 -0.00248 -3.12580 D39 -3.08132 0.00120 0.00369 0.00000 0.00341 -3.07792 D40 0.00485 0.00003 -0.00085 0.00000 -0.00093 0.00393 D41 2.80988 0.01014 0.02025 0.00000 0.01980 2.82968 D42 -1.09399 -0.00012 0.00167 0.00000 0.00076 -1.09323 D43 1.16275 -0.00273 -0.00555 0.00000 -0.00512 1.15763 D44 -0.31807 0.00938 0.01864 0.00000 0.01839 -0.29969 D45 2.06125 -0.00088 0.00007 0.00000 -0.00066 2.06059 D46 -1.96520 -0.00348 -0.00716 0.00000 -0.00653 -1.97173 D47 1.16083 -0.00623 -0.01386 0.00000 -0.01508 1.14575 D48 -1.17371 0.01080 0.02171 0.00000 0.02034 -1.15337 D49 -2.75920 -0.01327 -0.02467 0.00000 -0.02435 -2.78355 D50 -2.73887 -0.01466 -0.03129 0.00000 -0.03220 -2.77108 D51 1.20977 0.00237 0.00427 0.00000 0.00322 1.21299 D52 -0.37572 -0.02170 -0.04211 0.00000 -0.04147 -0.41719 D53 -1.06907 0.00149 0.00210 0.00000 0.00147 -1.06759 D54 2.87958 0.01853 0.03767 0.00000 0.03690 2.91648 D55 1.29409 -0.00554 -0.00871 0.00000 -0.00779 1.28629 D56 3.13220 0.01599 0.02674 0.00000 0.02711 -3.12388 D57 1.24336 0.00590 0.00277 0.00000 0.00429 1.24764 D58 -1.24861 0.02059 0.03356 0.00000 0.03487 -1.21373 D59 1.21333 0.00332 0.00880 0.00000 0.00847 1.22180 D60 -0.67551 -0.00677 -0.01516 0.00000 -0.01435 -0.68986 D61 3.11571 0.00792 0.01563 0.00000 0.01624 3.13195 D62 -0.69890 -0.00618 -0.01001 0.00000 -0.01029 -0.70920 D63 -2.58774 -0.01627 -0.03398 0.00000 -0.03312 -2.62086 D64 1.20348 -0.00158 -0.00319 0.00000 -0.00253 1.20095 D65 -0.32062 -0.00284 -0.00360 0.00000 -0.00362 -0.32424 D66 1.96044 -0.02126 -0.04128 0.00000 -0.04134 1.91911 D67 -2.83003 0.01516 0.03002 0.00000 0.03047 -2.79956 D68 0.37215 -0.00084 -0.00217 0.00000 -0.00209 0.37006 D69 -3.04007 -0.02377 -0.04026 0.00000 -0.04079 -3.08086 D70 -0.75047 -0.00462 -0.00910 0.00000 -0.00875 -0.75922 D71 -0.33747 0.00550 0.00771 0.00000 0.00760 -0.32987 D72 -1.40768 -0.00744 -0.01452 0.00000 -0.01398 -1.42166 D73 2.53273 -0.02008 -0.03343 0.00000 -0.03381 2.49892 D74 -0.07350 0.00021 0.00033 0.00000 0.00051 -0.07299 D75 -1.53524 -0.03166 -0.05829 0.00000 -0.05929 -1.59453 D76 2.75882 -0.02641 -0.04615 0.00000 -0.04843 2.71039 D77 1.44693 0.03276 0.06120 0.00000 0.06239 1.50932 D78 -0.01481 0.00089 0.00258 0.00000 0.00259 -0.01222 D79 -2.00394 0.00614 0.01472 0.00000 0.01345 -1.99049 D80 -2.78613 0.02794 0.04941 0.00000 0.05151 -2.73462 D81 2.03532 -0.00393 -0.00922 0.00000 -0.00829 2.02703 D82 0.04619 0.00132 0.00293 0.00000 0.00256 0.04875 Item Value Threshold Converged? Maximum Force 0.189053 0.000450 NO RMS Force 0.031331 0.000300 NO Maximum Displacement 0.437274 0.001800 NO RMS Displacement 0.086985 0.001200 NO Predicted change in Energy=-2.436843D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487656 0.170716 -0.061042 2 6 0 -2.950626 0.401504 0.205165 3 1 0 -3.002506 1.422310 -0.143071 4 6 0 -1.519077 -1.792228 -1.970180 5 6 0 -0.658291 -1.312692 -0.671386 6 6 0 -2.593391 -0.800854 -2.248939 7 1 0 -2.967295 -0.925397 -3.268051 8 1 0 -0.868136 0.540730 0.737767 9 1 0 0.164919 -1.833565 -0.279044 10 1 0 -1.317752 -2.671055 -2.520388 11 8 0 -4.901499 -1.334509 -0.902953 12 8 0 -3.809446 -0.406544 1.344847 13 6 0 -3.788181 -0.426598 -1.301397 14 1 0 -4.298559 -0.049859 -2.184577 15 6 0 -1.781262 0.575228 -2.705694 16 1 0 -2.780169 1.013578 -2.792832 17 1 0 -1.219435 0.884359 -3.565423 18 6 0 -1.067185 1.126408 -1.453823 19 1 0 -1.804988 1.816385 -1.038184 20 1 0 -0.227262 1.713452 -1.763982 21 6 0 -4.893804 -1.877316 0.846310 22 1 0 -5.734425 -2.433873 0.477442 23 1 0 -4.534813 -2.233646 1.791472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504796 0.000000 3 H 1.966720 1.079817 0.000000 4 C 2.738420 3.404984 3.983985 0.000000 5 C 1.805787 2.993595 3.640700 1.630267 0.000000 6 C 2.636947 2.756068 3.089420 1.488179 2.548580 7 H 3.698068 3.718088 3.908768 2.129131 3.496308 8 H 1.076481 2.154023 2.471557 3.633096 2.337717 9 H 2.606851 3.864792 4.544425 2.386943 1.050198 10 H 3.762036 4.419902 5.024507 1.056219 2.387226 11 O 3.824767 2.836825 3.432731 3.576207 4.249578 12 O 2.774970 1.639935 2.491938 4.260905 3.849166 13 C 2.680985 1.912324 2.318936 2.731491 3.313350 14 H 3.529764 2.780562 2.831040 3.287451 4.139571 15 C 2.691472 3.141766 2.962435 2.492903 2.993946 16 H 3.137465 3.064584 2.690303 3.184282 3.796634 17 H 3.586352 4.177021 3.896309 3.130288 3.676597 18 C 1.740685 2.612485 2.356076 2.998210 2.593957 19 H 1.940034 2.204607 1.546148 3.737973 3.352697 20 H 2.620808 3.607694 3.227088 3.741804 3.246090 21 C 4.076711 3.062684 3.929811 4.396434 4.534509 22 H 5.010878 3.982843 4.766400 4.916474 5.323907 23 H 4.300922 3.459774 4.410945 4.841440 4.684149 6 7 8 9 10 6 C 0.000000 7 H 1.092660 0.000000 8 H 3.700914 4.754217 0.000000 9 H 3.543339 4.423766 2.781795 0.000000 10 H 2.280041 2.515415 4.597096 2.814841 0.000000 11 O 2.724671 3.082566 4.740939 5.129027 4.152794 12 O 3.814390 4.717760 3.149155 4.524266 5.126070 13 C 1.570168 2.188694 3.690606 4.318769 3.553385 14 H 1.864333 1.926849 4.544964 5.170620 3.983547 15 C 1.661860 1.993688 3.562641 3.934277 3.284437 16 H 1.903384 2.005111 4.042844 4.806132 3.973589 17 H 2.541816 2.533507 4.331159 4.483731 3.707119 18 C 2.583767 3.333428 2.277215 3.414620 3.952350 19 H 2.989556 3.720300 2.378863 4.216510 4.750941 20 H 3.486472 4.090664 2.836326 3.865253 4.580963 21 C 4.003903 4.641719 4.697312 5.182569 4.975221 22 H 4.468333 4.895021 5.709361 5.977868 5.343242 23 H 4.706053 5.455952 4.717200 5.151173 5.397495 11 12 13 14 15 11 O 0.000000 12 O 2.665765 0.000000 13 C 1.490818 2.646405 0.000000 14 H 1.912177 3.580963 1.087394 0.000000 15 C 4.078339 4.635114 2.646399 2.645578 0.000000 16 H 3.685810 4.494057 2.305336 1.950995 1.094330 17 H 5.056651 5.699591 3.666453 3.501500 1.072542 18 C 4.589285 4.207433 3.136699 3.515592 1.543012 19 H 4.419819 3.825977 3.005546 3.318883 2.078851 20 H 5.646232 5.195310 4.180185 4.456639 2.144130 21 C 1.831562 1.894082 2.817735 3.588899 5.321618 22 H 1.951373 2.927115 3.313803 3.851179 5.900385 23 H 2.864059 2.015920 3.659060 4.542434 5.974639 16 17 18 19 20 16 H 0.000000 17 H 1.746277 0.000000 18 C 2.177152 2.130874 0.000000 19 H 2.162005 2.756534 1.092326 0.000000 20 H 2.840017 2.217430 1.070650 1.739712 0.000000 21 C 5.105691 6.371124 5.381077 5.170641 6.440797 22 H 5.595287 6.909454 6.179686 5.983502 7.249354 23 H 5.885498 7.029226 5.817761 5.644612 6.839286 21 22 23 21 C 0.000000 22 H 1.073528 0.000000 23 H 1.071997 1.790485 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757856 1.382580 0.190849 2 6 0 -0.452446 1.120748 -0.664149 3 1 0 0.019765 1.246663 -1.627044 4 6 0 1.140962 -1.016809 1.453824 5 6 0 1.262287 0.585216 1.730534 6 6 0 0.769683 -1.249529 0.031618 7 1 0 0.989420 -2.281536 -0.252254 8 1 0 0.926542 2.435075 0.341211 9 1 0 1.526111 1.010228 2.653939 10 1 0 1.315757 -1.757502 2.186231 11 8 0 -1.925489 -1.285326 -0.366624 12 8 0 -1.994202 1.371903 -0.164850 13 6 0 -0.554207 -0.788830 -0.675840 14 1 0 -0.354907 -1.552134 -1.424219 15 6 0 2.086622 -0.721814 -0.833810 16 1 0 1.494773 -1.001688 -1.710704 17 1 0 3.087136 -1.071935 -0.997312 18 6 0 2.141769 0.814308 -0.699002 19 1 0 1.561677 1.154018 -1.559969 20 1 0 3.150351 1.139765 -0.851092 21 6 0 -3.037182 -0.083045 0.453910 22 1 0 -3.669729 -0.950337 0.441625 23 1 0 -3.381433 0.679817 1.123769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7187056 0.8894972 0.8043355 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7385788630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.005563 0.009553 0.001807 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = 0.486030877217 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0135 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.104523769 -0.070836451 -0.062554213 2 6 -0.088636282 -0.125780000 -0.036515047 3 1 -0.037795547 0.015384780 0.029377775 4 6 0.074285713 0.069231682 0.163325603 5 6 -0.162509057 0.011278116 -0.112019383 6 6 0.060993055 -0.022221292 -0.024339478 7 1 -0.018259131 -0.023919606 -0.009962546 8 1 0.006002519 -0.003144698 0.008554110 9 1 -0.004878094 0.010979752 0.002858598 10 1 0.003164593 0.002647681 0.001618296 11 8 0.096954203 0.002880730 0.085501674 12 8 0.022959479 0.024624301 -0.096500460 13 6 0.005459134 -0.030895566 0.040839835 14 1 -0.029213398 0.039799455 0.013072161 15 6 -0.028269800 -0.002605886 0.063096984 16 1 -0.001974769 0.036151247 -0.013241389 17 1 0.003191183 -0.028077759 -0.011815793 18 6 -0.069094098 -0.020805897 0.028877671 19 1 0.000151543 0.038990464 -0.007885578 20 1 0.020437358 -0.016089919 0.019622418 21 6 0.037533905 0.076218673 -0.076249966 22 1 -0.023368170 0.022374005 0.004885205 23 1 0.028341893 -0.006183812 -0.010546477 ------------------------------------------------------------------- Cartesian Forces: Max 0.163325603 RMS 0.052880165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169710627 RMS 0.027752019 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.198 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68415. Iteration 1 RMS(Cart)= 0.11438594 RMS(Int)= 0.03215147 Iteration 2 RMS(Cart)= 0.03751538 RMS(Int)= 0.00577494 Iteration 3 RMS(Cart)= 0.00589473 RMS(Int)= 0.00267980 Iteration 4 RMS(Cart)= 0.00001710 RMS(Int)= 0.00267978 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00267978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84365 -0.00423 -0.01926 0.00000 -0.01901 2.82464 R2 3.41244 -0.09576 -0.31337 0.00000 -0.30786 3.10458 R3 2.03425 0.00872 0.01375 0.00000 0.01375 2.04800 R4 3.28942 -0.05184 -0.14594 0.00000 -0.14551 3.14391 R5 2.04056 0.00689 0.02083 0.00000 0.02083 2.06139 R6 3.09903 -0.13629 -0.39215 0.00000 -0.39126 2.70777 R7 3.61377 -0.08877 -0.27657 0.00000 -0.27714 3.33662 R8 3.08076 -0.16971 -0.50569 0.00000 -0.49725 2.58351 R9 2.81225 -0.02548 -0.16144 0.00000 -0.16093 2.65132 R10 1.99596 -0.00244 -0.02924 0.00000 -0.02924 1.96673 R11 1.98459 -0.00820 -0.04201 0.00000 -0.04201 1.94257 R12 2.06483 0.01827 0.04901 0.00000 0.04901 2.11383 R13 2.96719 -0.01822 -0.03705 0.00000 -0.03946 2.92773 R14 3.14046 -0.02090 -0.04102 0.00000 -0.04381 3.09665 R15 2.81724 -0.09235 -0.29254 0.00000 -0.29132 2.52592 R16 3.46115 -0.10250 -0.29197 0.00000 -0.29497 3.16618 R17 3.57930 -0.07558 -0.23938 0.00000 -0.24224 3.33706 R18 2.05488 0.01688 0.03691 0.00000 0.03691 2.09178 R19 2.06798 0.01734 0.05162 0.00000 0.05162 2.11961 R20 2.02681 0.00305 0.00539 0.00000 0.00539 2.03220 R21 2.91587 -0.01682 -0.07329 0.00000 -0.07721 2.83867 R22 2.06420 0.02153 0.04737 0.00000 0.04737 2.11156 R23 2.02323 0.00153 0.00138 0.00000 0.00138 2.02461 R24 2.02867 0.00502 0.00749 0.00000 0.00749 2.03616 R25 2.02578 0.00225 0.00424 0.00000 0.00424 2.03002 A1 2.25531 -0.02584 -0.07465 0.00000 -0.07557 2.17974 A2 1.95575 0.00822 0.03039 0.00000 0.02727 1.98302 A3 1.86731 0.00844 0.05184 0.00000 0.05697 1.92428 A4 1.84300 0.00722 0.01179 0.00000 0.01380 1.85680 A5 1.64049 0.01230 0.01267 0.00000 0.01404 1.65453 A6 1.84005 -0.00816 -0.02965 0.00000 -0.03351 1.80654 A7 1.70585 0.03007 0.11985 0.00000 0.11930 1.82515 A8 2.16097 -0.02225 -0.07258 0.00000 -0.07386 2.08711 A9 1.79263 -0.00052 -0.00228 0.00000 -0.00382 1.78881 A10 2.29797 -0.01504 -0.06464 0.00000 -0.06408 2.23389 A11 1.70546 0.00621 0.01608 0.00000 0.01643 1.72189 A12 1.67575 0.00802 0.02081 0.00000 0.02203 1.69778 A13 1.91181 0.00654 0.02553 0.00000 0.02754 1.93935 A14 2.16411 -0.00608 -0.02953 0.00000 -0.03054 2.13357 A15 2.20720 -0.00045 0.00402 0.00000 0.00302 2.21022 A16 1.84253 0.03113 0.08264 0.00000 0.08954 1.93207 A17 2.26682 -0.02457 -0.05827 0.00000 -0.06171 2.20512 A18 2.17198 -0.00654 -0.02471 0.00000 -0.02813 2.14385 A19 1.92390 0.01249 0.02169 0.00000 0.02479 1.94868 A20 2.20814 -0.02601 -0.06832 0.00000 -0.07014 2.13800 A21 1.82380 0.00517 -0.00169 0.00000 -0.00592 1.81788 A22 1.90670 0.00397 0.01399 0.00000 0.01024 1.91695 A23 1.57606 0.00741 0.03289 0.00000 0.03045 1.60650 A24 1.91809 0.00802 0.03645 0.00000 0.04215 1.96024 A25 2.01818 0.00339 0.00121 0.00000 0.00179 2.01997 A26 2.09382 0.00000 -0.00478 0.00000 -0.00415 2.08967 A27 1.81869 0.00013 -0.00438 0.00000 -0.00695 1.81174 A28 1.96085 -0.00692 -0.00888 0.00000 -0.00970 1.95115 A29 2.33978 -0.01283 -0.04082 0.00000 -0.04288 2.29690 A30 2.19491 -0.00765 -0.03881 0.00000 -0.04062 2.15429 A31 1.52037 0.02413 0.09822 0.00000 0.10347 1.62384 A32 1.64843 0.00558 0.00079 0.00000 0.00082 1.64925 A33 1.47816 0.02860 0.10751 0.00000 0.11144 1.58960 A34 2.36736 -0.02497 -0.08368 0.00000 -0.08043 2.28693 A35 1.87439 -0.01028 -0.02615 0.00000 -0.03109 1.84330 A36 1.87431 -0.01093 -0.03995 0.00000 -0.03578 1.83853 A37 1.92191 -0.00172 -0.01848 0.00000 -0.01500 1.90691 A38 1.88069 0.02224 0.06810 0.00000 0.06284 1.94353 A39 1.91905 -0.00739 -0.02965 0.00000 -0.02999 1.88906 A40 1.44969 0.02793 0.09762 0.00000 0.10090 1.55059 A41 2.37796 -0.02904 -0.08465 0.00000 -0.08334 2.29462 A42 1.79442 0.00258 0.00169 0.00000 0.00511 1.79953 A43 1.90062 0.02657 0.08436 0.00000 0.07734 1.97797 A44 1.86897 -0.01274 -0.04615 0.00000 -0.04286 1.82611 A45 1.59446 -0.00373 -0.00622 0.00000 -0.00812 1.58633 A46 1.39204 -0.00132 -0.01309 0.00000 -0.00860 1.38344 A47 2.79929 -0.02680 -0.07406 0.00000 -0.07427 2.72502 A48 2.79727 -0.02285 -0.06624 0.00000 -0.06686 2.73041 A49 1.40435 -0.00514 -0.02084 0.00000 -0.01800 1.38636 A50 1.97452 0.02232 0.07169 0.00000 0.07153 2.04606 D1 -2.47747 -0.01208 -0.03957 0.00000 -0.03942 -2.51690 D2 1.11863 0.00215 -0.00078 0.00000 0.00321 1.12184 D3 -0.73631 0.00187 0.00611 0.00000 0.00884 -0.72747 D4 1.45233 -0.00277 -0.00492 0.00000 -0.00504 1.44729 D5 -1.23475 0.01146 0.03388 0.00000 0.03759 -1.19716 D6 -3.08969 0.01118 0.04077 0.00000 0.04322 -3.04647 D7 -0.55621 -0.00228 -0.01451 0.00000 -0.01519 -0.57140 D8 3.03989 0.01194 0.02429 0.00000 0.02744 3.06733 D9 1.18495 0.01167 0.03118 0.00000 0.03307 1.21802 D10 0.84205 0.00597 0.01635 0.00000 0.01836 0.86041 D11 -2.23533 0.00524 0.02219 0.00000 0.02334 -2.21199 D12 -3.05048 -0.00145 -0.00797 0.00000 -0.00603 -3.05651 D13 0.15533 -0.00218 -0.00212 0.00000 -0.00105 0.15427 D14 -1.17883 -0.00500 -0.03329 0.00000 -0.03454 -1.21336 D15 2.02698 -0.00573 -0.02745 0.00000 -0.02956 1.99742 D16 -1.16929 -0.00061 0.00727 0.00000 0.00420 -1.16508 D17 0.59622 0.01219 0.04590 0.00000 0.04375 0.63997 D18 2.47256 0.01726 0.06926 0.00000 0.06315 2.53571 D19 1.15485 -0.02019 -0.05006 0.00000 -0.05098 1.10387 D20 2.92036 -0.00739 -0.01142 0.00000 -0.01144 2.90893 D21 -1.48648 -0.00233 0.01194 0.00000 0.00796 -1.47852 D22 3.02913 -0.01009 -0.03828 0.00000 -0.03788 2.99125 D23 -1.48855 0.00271 0.00035 0.00000 0.00167 -1.48688 D24 0.38780 0.00777 0.02371 0.00000 0.02107 0.40887 D25 -1.72838 -0.00387 -0.00194 0.00000 0.00026 -1.72812 D26 2.03480 0.00446 0.00522 0.00000 0.00441 2.03920 D27 0.18598 -0.00634 -0.01466 0.00000 -0.01418 0.17180 D28 -0.13493 -0.00014 0.00654 0.00000 0.00682 -0.12811 D29 2.29276 -0.01656 -0.06011 0.00000 -0.06165 2.23111 D30 -1.87917 -0.02992 -0.11649 0.00000 -0.11521 -1.99438 D31 1.60654 0.03261 0.13453 0.00000 0.13500 1.74154 D32 -2.24895 0.01619 0.06788 0.00000 0.06652 -2.18243 D33 -0.13770 0.00283 0.01150 0.00000 0.01297 -0.12473 D34 -2.34599 0.02088 0.07722 0.00000 0.07897 -2.26701 D35 0.08171 0.00447 0.01058 0.00000 0.01050 0.09221 D36 2.19296 -0.00889 -0.04581 0.00000 -0.04306 2.14990 D37 0.07554 0.00000 0.00312 0.00000 0.00294 0.07848 D38 -3.12580 -0.00029 -0.00418 0.00000 -0.00363 -3.12943 D39 -3.07792 0.00086 0.00574 0.00000 0.00482 -3.07310 D40 0.00393 0.00057 -0.00156 0.00000 -0.00176 0.00217 D41 2.82968 0.00994 0.03335 0.00000 0.03193 2.86161 D42 -1.09323 0.00174 0.00128 0.00000 -0.00201 -1.09524 D43 1.15763 -0.00402 -0.00861 0.00000 -0.00702 1.15062 D44 -0.29969 0.00910 0.03096 0.00000 0.03023 -0.26946 D45 2.06059 0.00090 -0.00110 0.00000 -0.00371 2.05688 D46 -1.97173 -0.00486 -0.01099 0.00000 -0.00872 -1.98045 D47 1.14575 -0.00971 -0.02540 0.00000 -0.02960 1.11615 D48 -1.15337 0.00855 0.03426 0.00000 0.02959 -1.12378 D49 -2.78355 -0.01572 -0.04101 0.00000 -0.04048 -2.82403 D50 -2.77108 -0.01466 -0.05424 0.00000 -0.05702 -2.82810 D51 1.21299 0.00361 0.00542 0.00000 0.00217 1.21516 D52 -0.41719 -0.02067 -0.06985 0.00000 -0.06790 -0.48509 D53 -1.06759 -0.00139 0.00248 0.00000 0.00047 -1.06712 D54 2.91648 0.01687 0.06214 0.00000 0.05966 2.97614 D55 1.28629 -0.00740 -0.01312 0.00000 -0.01040 1.27589 D56 -3.12388 0.01695 0.04566 0.00000 0.04719 -3.07669 D57 1.24764 0.00936 0.00722 0.00000 0.01215 1.25979 D58 -1.21373 0.02358 0.05873 0.00000 0.06304 -1.15070 D59 1.22180 0.00137 0.01427 0.00000 0.01352 1.23532 D60 -0.68986 -0.00622 -0.02417 0.00000 -0.02152 -0.71138 D61 3.13195 0.00800 0.02734 0.00000 0.02937 -3.12187 D62 -0.70920 -0.00691 -0.01734 0.00000 -0.01784 -0.72704 D63 -2.62086 -0.01449 -0.05577 0.00000 -0.05288 -2.67374 D64 1.20095 -0.00027 -0.00426 0.00000 -0.00199 1.19896 D65 -0.32424 -0.00324 -0.00610 0.00000 -0.00608 -0.33032 D66 1.91911 -0.02007 -0.06962 0.00000 -0.06982 1.84928 D67 -2.79956 0.01317 0.05132 0.00000 0.05235 -2.74722 D68 0.37006 -0.00088 -0.00352 0.00000 -0.00338 0.36668 D69 -3.08086 -0.02406 -0.06870 0.00000 -0.07005 3.13227 D70 -0.75922 -0.00748 -0.01474 0.00000 -0.01346 -0.77268 D71 -0.32987 0.00512 0.01279 0.00000 0.01242 -0.31746 D72 -1.42166 -0.01135 -0.02354 0.00000 -0.02163 -1.44329 D73 2.49892 -0.02049 -0.05695 0.00000 -0.05799 2.44093 D74 -0.07299 0.00258 0.00086 0.00000 0.00148 -0.07151 D75 -1.59453 -0.02707 -0.09985 0.00000 -0.10267 -1.69719 D76 2.71039 -0.02442 -0.08157 0.00000 -0.08800 2.62238 D77 1.50932 0.03001 0.10507 0.00000 0.10856 1.61787 D78 -0.01222 0.00036 0.00437 0.00000 0.00441 -0.00781 D79 -1.99049 0.00301 0.02265 0.00000 0.01907 -1.97142 D80 -2.73462 0.02872 0.08674 0.00000 0.09292 -2.64171 D81 2.02703 -0.00092 -0.01396 0.00000 -0.01123 2.01580 D82 0.04875 0.00173 0.00432 0.00000 0.00343 0.05219 Item Value Threshold Converged? Maximum Force 0.169711 0.000450 NO RMS Force 0.027752 0.000300 NO Maximum Displacement 0.725266 0.001800 NO RMS Displacement 0.146315 0.001200 NO Predicted change in Energy=-3.286447D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575819 0.131767 -0.132454 2 6 0 -3.029052 0.349787 0.141060 3 1 0 -3.205585 1.392138 -0.127771 4 6 0 -1.618365 -1.697948 -1.807631 5 6 0 -0.927360 -1.262288 -0.711377 6 6 0 -2.611259 -0.778309 -2.177603 7 1 0 -2.983873 -0.968331 -3.215052 8 1 0 -0.928574 0.458674 0.672987 9 1 0 -0.152160 -1.792947 -0.294031 10 1 0 -1.397347 -2.597603 -2.281891 11 8 0 -4.735329 -1.295571 -0.877767 12 8 0 -3.681064 -0.421560 1.157461 13 6 0 -3.798869 -0.417586 -1.250377 14 1 0 -4.397860 0.000386 -2.082116 15 6 0 -1.772790 0.545087 -2.658071 16 1 0 -2.724758 1.116347 -2.817803 17 1 0 -1.181797 0.725238 -3.538268 18 6 0 -1.087425 1.059399 -1.424282 19 1 0 -1.772525 1.869118 -1.072775 20 1 0 -0.161877 1.558356 -1.629845 21 6 0 -4.637811 -1.835297 0.705390 22 1 0 -5.508318 -2.370742 0.364072 23 1 0 -4.151019 -2.201579 1.590184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494734 0.000000 3 H 2.060266 1.090839 0.000000 4 C 2.481105 3.159217 3.858734 0.000000 5 C 1.642875 2.782543 3.546390 1.367135 0.000000 6 C 2.466376 2.612154 3.043990 1.403016 2.284638 7 H 3.563038 3.605961 3.892592 2.092316 3.253312 8 H 1.083757 2.169519 2.587923 3.358614 2.208659 9 H 2.399466 3.613465 4.415407 2.109447 1.027965 10 H 3.478706 4.149731 4.881393 1.040746 2.114349 11 O 3.546165 2.580037 3.182199 3.277502 3.811748 12 O 2.530238 1.432888 2.273192 3.830883 3.432530 13 C 2.548233 1.765666 2.210731 2.589297 3.041317 14 H 3.432545 2.634052 2.679172 3.268834 3.939244 15 C 2.566782 3.074324 3.028665 2.403809 2.787646 16 H 3.082297 3.071657 2.746548 3.188229 3.650421 17 H 3.479517 4.134099 4.021438 3.009573 3.465013 18 C 1.663686 2.593022 2.505645 2.834045 2.433944 19 H 1.985268 2.315302 1.781630 3.645235 3.263528 20 H 2.505308 3.580145 3.398237 3.571621 3.063589 21 C 3.734584 2.771491 3.627914 3.930801 4.012856 22 H 4.687604 3.687516 4.438891 4.505628 4.834298 23 H 3.878613 3.141375 4.093900 4.267684 4.070802 6 7 8 9 10 6 C 0.000000 7 H 1.118592 0.000000 8 H 3.533754 4.623574 0.000000 9 H 3.259525 4.151018 2.570553 0.000000 10 H 2.189587 2.458126 4.276901 2.479829 0.000000 11 O 2.543385 2.938977 4.469183 4.646889 3.848244 12 O 3.520569 4.461379 2.930141 4.054713 4.666870 13 C 1.549286 2.197154 3.564513 4.013067 3.403499 14 H 1.951263 2.054584 4.453827 4.943609 3.973983 15 C 1.638675 2.016775 3.437457 3.698855 3.187314 16 H 2.003112 2.137950 3.980505 4.631595 3.980282 17 H 2.481013 2.494017 4.227275 4.233968 3.558964 18 C 2.503344 3.303794 2.187383 3.207502 3.768980 19 H 2.988810 3.756039 2.397769 4.079553 4.642663 20 H 3.429215 4.106177 2.664613 3.607731 4.384467 21 C 3.679101 4.342465 4.361398 4.595836 4.472758 22 H 4.170001 4.598881 5.392131 5.427281 4.894147 23 H 4.311934 5.096412 4.278124 4.439383 4.767862 11 12 13 14 15 11 O 0.000000 12 O 2.453064 0.000000 13 C 1.336657 2.410721 0.000000 14 H 1.801068 3.344652 1.106924 0.000000 15 C 3.915883 4.374265 2.648270 2.742155 0.000000 16 H 3.691001 4.368341 2.442026 2.141466 1.121648 17 H 4.877451 5.441632 3.659175 3.604005 1.075396 18 C 4.376273 3.947860 3.092516 3.537405 1.502157 19 H 4.339527 3.723396 3.060495 3.376879 2.065483 20 H 5.443068 4.906508 4.156447 4.536009 2.163100 21 C 1.675470 1.765895 2.557098 3.346266 5.018709 22 H 1.815397 2.787048 3.056710 3.583183 5.620460 23 H 2.693149 1.891183 3.372748 4.288982 5.589974 16 17 18 19 20 16 H 0.000000 17 H 1.747216 0.000000 18 C 2.150814 2.142313 0.000000 19 H 2.125684 2.781380 1.117392 0.000000 20 H 2.859191 2.318707 1.071379 1.732365 0.000000 21 C 4.978439 6.042268 5.051733 5.009433 6.083107 22 H 5.480175 6.597889 5.874383 5.830702 6.928055 23 H 5.698526 6.609354 5.395053 5.414717 6.357590 21 22 23 21 C 0.000000 22 H 1.077489 0.000000 23 H 1.074239 1.836907 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707680 1.270354 0.207765 2 6 0 -0.477156 1.032965 -0.672028 3 1 0 -0.103860 1.193410 -1.684370 4 6 0 0.942624 -0.902813 1.381661 5 6 0 1.031338 0.445274 1.591069 6 6 0 0.702560 -1.189559 0.029404 7 1 0 0.911527 -2.262420 -0.208398 8 1 0 0.882117 2.317034 0.428133 9 1 0 1.214627 0.854786 2.515957 10 1 0 1.054643 -1.593040 2.152498 11 8 0 -1.806861 -1.159150 -0.383741 12 8 0 -1.794530 1.284337 -0.167542 13 6 0 -0.582332 -0.729280 -0.703730 14 1 0 -0.446022 -1.459028 -1.524808 15 6 0 2.065537 -0.693999 -0.733466 16 1 0 1.621814 -0.942755 -1.733128 17 1 0 3.056558 -1.111214 -0.750329 18 6 0 2.103026 0.798272 -0.565540 19 1 0 1.670554 1.172212 -1.525593 20 1 0 3.096851 1.197825 -0.542684 21 6 0 -2.775694 -0.058299 0.426622 22 1 0 -3.444580 -0.900028 0.355447 23 1 0 -3.008592 0.694231 1.156997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9651283 1.0167747 0.9266659 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5504819385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.005897 0.014395 0.004443 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = 0.211748163751 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.108519539 -0.042384328 -0.037812712 2 6 -0.067826251 -0.076038236 -0.053344038 3 1 -0.019680932 0.007842531 0.026964272 4 6 0.052287070 -0.019549092 0.070020066 5 6 -0.068285315 0.027634453 0.002726064 6 6 -0.011995394 0.025912067 -0.082110449 7 1 -0.015691130 -0.017510067 -0.000511474 8 1 0.001653315 -0.000524608 0.014630442 9 1 0.018089257 0.000995036 0.017311826 10 1 0.002413292 -0.016653737 -0.015082144 11 8 0.027038716 -0.062757214 0.105533262 12 8 -0.009289295 0.010105377 -0.031572223 13 6 0.050084257 0.029777939 -0.011515299 14 1 -0.014208731 0.037832165 0.007337964 15 6 -0.047074841 0.007802898 0.029148204 16 1 0.008422423 0.018012611 -0.010210638 17 1 0.002249531 -0.024774396 -0.007738566 18 6 -0.059594941 0.014612243 0.037459574 19 1 0.007763364 0.025564498 -0.006330685 20 1 0.015926452 -0.016269826 0.014664159 21 6 0.025052076 0.071742075 -0.076919363 22 1 -0.028001623 0.014043415 0.021049854 23 1 0.022149163 -0.015415805 -0.013698097 ------------------------------------------------------------------- Cartesian Forces: Max 0.108519539 RMS 0.037978668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078201872 RMS 0.016548295 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00255 0.00349 0.00596 Eigenvalues --- 0.00923 0.01392 0.01708 0.01947 0.02372 Eigenvalues --- 0.02584 0.02783 0.03249 0.03722 0.03961 Eigenvalues --- 0.04296 0.04679 0.05024 0.05874 0.06056 Eigenvalues --- 0.06359 0.06485 0.06606 0.06906 0.06978 Eigenvalues --- 0.07383 0.07968 0.08473 0.09064 0.09300 Eigenvalues --- 0.09885 0.10916 0.11265 0.11442 0.11609 Eigenvalues --- 0.12635 0.13280 0.14018 0.15205 0.15863 Eigenvalues --- 0.16001 0.17037 0.18164 0.18616 0.19522 Eigenvalues --- 0.19933 0.22959 0.23372 0.24176 0.28652 Eigenvalues --- 0.34140 0.36534 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37273 0.39806 RFO step: Lambda=-1.37319375D-01 EMin= 2.30115453D-03 Quartic linear search produced a step of 0.31203. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.08677541 RMS(Int)= 0.01173747 Iteration 2 RMS(Cart)= 0.01329659 RMS(Int)= 0.00199445 Iteration 3 RMS(Cart)= 0.00012083 RMS(Int)= 0.00199279 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00199279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82464 0.02051 -0.00593 0.04445 0.03769 2.86232 R2 3.10458 -0.04299 -0.09606 -0.09546 -0.19102 2.91357 R3 2.04800 0.01170 0.00429 0.01986 0.02416 2.07216 R4 3.14391 -0.02611 -0.04540 -0.05412 -0.09824 3.04568 R5 2.06139 0.00403 0.00650 0.00509 0.01159 2.07298 R6 2.70777 -0.05750 -0.12209 -0.09627 -0.21772 2.49005 R7 3.33662 -0.05143 -0.08648 -0.11776 -0.20326 3.13336 R8 2.58351 -0.01186 -0.15516 0.11028 -0.04366 2.53985 R9 2.65132 0.06077 -0.05022 0.17891 0.12900 2.78032 R10 1.96673 0.02178 -0.00912 0.04435 0.03522 2.00195 R11 1.94257 0.02016 -0.01311 0.04327 0.03016 1.97273 R12 2.11383 0.00868 0.01529 0.00986 0.02515 2.13899 R13 2.92773 -0.00422 -0.01231 0.00522 -0.00724 2.92048 R14 3.09665 -0.01264 -0.01367 -0.02191 -0.03647 3.06018 R15 2.52592 0.01881 -0.09090 0.11744 0.02732 2.55324 R16 3.16618 -0.07820 -0.09204 -0.22542 -0.31975 2.84642 R17 3.33706 -0.04537 -0.07559 -0.11712 -0.19458 3.14247 R18 2.09178 0.01646 0.01152 0.02593 0.03744 2.12923 R19 2.11961 0.00348 0.01611 -0.00012 0.01599 2.13560 R20 2.03220 0.00342 0.00168 0.00561 0.00729 2.03950 R21 2.83867 0.02631 -0.02409 0.07754 0.05414 2.89281 R22 2.11156 0.01177 0.01478 0.01514 0.02992 2.14148 R23 2.02461 0.00337 0.00043 0.00609 0.00652 2.03113 R24 2.03616 0.00898 0.00234 0.01581 0.01814 2.05430 R25 2.03002 0.00401 0.00132 0.00702 0.00834 2.03836 A1 2.17974 -0.01435 -0.02358 -0.03522 -0.05751 2.12223 A2 1.98302 0.00801 0.00851 0.01417 0.02129 2.00432 A3 1.92428 -0.01692 0.01778 -0.06022 -0.04091 1.88337 A4 1.85680 -0.00276 0.00431 -0.01067 -0.00801 1.84879 A5 1.65453 0.02713 0.00438 0.08268 0.08673 1.74126 A6 1.80654 0.00402 -0.01046 0.02926 0.01830 1.82484 A7 1.82515 0.01681 0.03722 0.03236 0.06650 1.89165 A8 2.08711 -0.01827 -0.02305 -0.05041 -0.07502 2.01209 A9 1.78881 0.00991 -0.00119 0.04739 0.04555 1.83436 A10 2.23389 -0.00871 -0.01999 -0.02454 -0.04477 2.18913 A11 1.72189 0.00221 0.00513 0.01082 0.01355 1.73544 A12 1.69778 0.00702 0.00687 0.02256 0.03304 1.73082 A13 1.93935 -0.01070 0.00859 -0.02229 -0.01274 1.92661 A14 2.13357 0.01069 -0.00953 0.03221 0.02218 2.15575 A15 2.21022 0.00001 0.00094 -0.00989 -0.00942 2.20080 A16 1.93207 0.01767 0.02794 0.01967 0.04877 1.98084 A17 2.20512 -0.02305 -0.01925 -0.05092 -0.07071 2.13441 A18 2.14385 0.00552 -0.00878 0.03204 0.02262 2.16647 A19 1.94868 0.01051 0.00773 0.03153 0.03839 1.98707 A20 2.13800 -0.02225 -0.02189 -0.06012 -0.08192 2.05608 A21 1.81788 0.01346 -0.00185 0.03292 0.02532 1.84319 A22 1.91695 0.00539 0.00320 0.01797 0.02085 1.93779 A23 1.60650 0.01123 0.00950 0.05046 0.05956 1.66606 A24 1.96024 -0.00926 0.01315 -0.04435 -0.03049 1.92974 A25 2.01997 0.00742 0.00056 0.02678 0.02310 2.04307 A26 2.08967 0.00810 -0.00129 0.01381 0.00936 2.09903 A27 1.81174 0.00998 -0.00217 0.03200 0.02994 1.84168 A28 1.95115 -0.02174 -0.00303 -0.07458 -0.07865 1.87250 A29 2.29690 -0.01357 -0.01338 -0.05006 -0.06586 2.23104 A30 2.15429 0.00119 -0.01267 0.00905 -0.00527 2.14902 A31 1.62384 0.01014 0.03229 0.03160 0.06684 1.69068 A32 1.64925 0.01733 0.00025 0.06391 0.06124 1.71048 A33 1.58960 0.01667 0.03477 0.04079 0.07763 1.66722 A34 2.28693 -0.01980 -0.02510 -0.06600 -0.08986 2.19706 A35 1.84330 -0.00270 -0.00970 0.01172 0.00046 1.84376 A36 1.83853 -0.00476 -0.01116 -0.00790 -0.01650 1.82203 A37 1.90691 -0.00085 -0.00468 -0.00377 -0.00830 1.89862 A38 1.94353 0.01354 0.01961 0.03082 0.04738 1.99091 A39 1.88906 0.00076 -0.00936 0.00941 0.00038 1.88944 A40 1.55059 0.02333 0.03148 0.06419 0.09717 1.64776 A41 2.29462 -0.02804 -0.02600 -0.07647 -0.10119 2.19343 A42 1.79953 -0.00178 0.00159 -0.00235 -0.00097 1.79856 A43 1.97797 0.01907 0.02413 0.04148 0.06010 2.03807 A44 1.82611 -0.00797 -0.01337 -0.01749 -0.02729 1.79882 A45 1.58633 -0.00120 -0.00253 0.01018 0.01165 1.59798 A46 1.38344 0.00176 -0.00268 0.01587 0.02085 1.40429 A47 2.72502 -0.02182 -0.02318 -0.07114 -0.09521 2.62980 A48 2.73041 -0.02071 -0.02086 -0.06842 -0.09243 2.63798 A49 1.38636 -0.00110 -0.00562 0.00148 0.00108 1.38743 A50 2.04606 0.01450 0.02232 0.02639 0.04433 2.09039 D1 -2.51690 -0.01931 -0.01230 -0.07970 -0.09384 -2.61074 D2 1.12184 -0.00120 0.00100 -0.00535 -0.00388 1.11796 D3 -0.72747 -0.00902 0.00276 -0.04394 -0.04056 -0.76803 D4 1.44729 -0.00752 -0.00157 -0.03654 -0.03979 1.40750 D5 -1.19716 0.01059 0.01173 0.03782 0.05017 -1.14699 D6 -3.04647 0.00276 0.01349 -0.00078 0.01349 -3.03298 D7 -0.57140 -0.00631 -0.00474 -0.04215 -0.04819 -0.61960 D8 3.06733 0.01180 0.00856 0.03221 0.04177 3.10910 D9 1.21802 0.00397 0.01032 -0.00639 0.00509 1.22311 D10 0.86041 0.00219 0.00573 0.01083 0.01531 0.87572 D11 -2.21199 -0.00059 0.00728 -0.00374 0.00202 -2.20997 D12 -3.05651 -0.00431 -0.00188 -0.01929 -0.02089 -3.07740 D13 0.15427 -0.00708 -0.00033 -0.03386 -0.03418 0.12009 D14 -1.21336 0.00839 -0.01078 0.03698 0.02650 -1.18686 D15 1.99742 0.00561 -0.00922 0.02242 0.01321 2.01063 D16 -1.16508 0.00319 0.00131 0.01722 0.01772 -1.14736 D17 0.63997 0.00914 0.01365 0.03672 0.05054 0.69051 D18 2.53571 0.01213 0.01970 0.05117 0.06662 2.60233 D19 1.10387 -0.00535 -0.01591 -0.00272 -0.01892 1.08495 D20 2.90893 0.00060 -0.00357 0.01678 0.01390 2.92282 D21 -1.47852 0.00359 0.00248 0.03123 0.02998 -1.44854 D22 2.99125 0.00004 -0.01182 0.01422 0.00333 2.99458 D23 -1.48688 0.00600 0.00052 0.03372 0.03615 -1.45073 D24 0.40887 0.00898 0.00657 0.04818 0.05223 0.46109 D25 -1.72812 -0.01684 0.00008 -0.07686 -0.07486 -1.80297 D26 2.03920 -0.00079 0.00137 0.00224 0.00061 2.03981 D27 0.17180 -0.00648 -0.00442 -0.02224 -0.02701 0.14479 D28 -0.12811 -0.00313 0.00213 -0.00141 0.00113 -0.12698 D29 2.23111 -0.00977 -0.01924 -0.01946 -0.03888 2.19223 D30 -1.99438 -0.02056 -0.03595 -0.05254 -0.08541 -2.07979 D31 1.74154 0.01738 0.04212 0.04635 0.08772 1.82926 D32 -2.18243 0.01075 0.02076 0.02829 0.04771 -2.13472 D33 -0.12473 -0.00005 0.00405 -0.00479 0.00118 -0.12355 D34 -2.26701 0.01102 0.02464 0.03064 0.05523 -2.21178 D35 0.09221 0.00438 0.00328 0.01259 0.01522 0.10743 D36 2.14990 -0.00642 -0.01343 -0.02049 -0.03131 2.11859 D37 0.07848 -0.00025 0.00092 -0.00530 -0.00630 0.07218 D38 -3.12943 0.00104 -0.00113 0.00480 0.00294 -3.12650 D39 -3.07310 0.00001 0.00150 -0.00325 -0.00365 -3.07675 D40 0.00217 0.00131 -0.00055 0.00685 0.00558 0.00776 D41 2.86161 0.01058 0.00996 0.03758 0.04748 2.90909 D42 -1.09524 0.00710 -0.00063 0.03773 0.03516 -1.06007 D43 1.15062 -0.01114 -0.00219 -0.04310 -0.04592 1.10469 D44 -0.26946 0.01022 0.00943 0.03513 0.04452 -0.22493 D45 2.05688 0.00675 -0.00116 0.03528 0.03221 2.08909 D46 -1.98045 -0.01150 -0.00272 -0.04556 -0.04888 -2.02933 D47 1.11615 -0.00957 -0.00924 -0.04146 -0.05084 1.06531 D48 -1.12378 0.01086 0.00923 0.02678 0.03652 -1.08726 D49 -2.82403 -0.01704 -0.01263 -0.07284 -0.08266 -2.90669 D50 -2.82810 -0.01065 -0.01779 -0.03506 -0.05408 -2.88219 D51 1.21516 0.00978 0.00068 0.03317 0.03328 1.24844 D52 -0.48509 -0.01812 -0.02119 -0.06644 -0.08590 -0.57100 D53 -1.06712 0.00098 0.00015 0.01292 0.01159 -1.05553 D54 2.97614 0.02140 0.01862 0.08115 0.09895 3.07509 D55 1.27589 -0.00650 -0.00325 -0.01846 -0.02023 1.25566 D56 -3.07669 0.01482 0.01472 0.04034 0.05546 -3.02123 D57 1.25979 0.01284 0.00379 0.03674 0.04348 1.30328 D58 -1.15070 0.01868 0.01967 0.05029 0.07174 -1.07895 D59 1.23532 -0.00133 0.00422 -0.01188 -0.00918 1.22614 D60 -0.71138 -0.00332 -0.00671 -0.01548 -0.02116 -0.73254 D61 -3.12187 0.00253 0.00916 -0.00193 0.00711 -3.11476 D62 -0.72704 -0.01049 -0.00557 -0.04558 -0.05198 -0.77902 D63 -2.67374 -0.01247 -0.01650 -0.04918 -0.06396 -2.73770 D64 1.19896 -0.00663 -0.00062 -0.03563 -0.03570 1.16326 D65 -0.33032 -0.00547 -0.00190 -0.01652 -0.01855 -0.34886 D66 1.84928 -0.01265 -0.02179 -0.03987 -0.05960 1.78969 D67 -2.74722 0.01147 0.01633 0.04279 0.06275 -2.68447 D68 0.36668 0.00206 -0.00105 0.00927 0.00906 0.37574 D69 3.13227 -0.02108 -0.02186 -0.07835 -0.10163 3.03065 D70 -0.77268 -0.01433 -0.00420 -0.09275 -0.09237 -0.86505 D71 -0.31746 0.00135 0.00387 0.00480 0.00717 -0.31029 D72 -1.44329 -0.02268 -0.00675 -0.13786 -0.13917 -1.58246 D73 2.44093 -0.02166 -0.01809 -0.07884 -0.10029 2.34064 D74 -0.07151 0.00725 0.00046 0.02456 0.02510 -0.04641 D75 -1.69719 -0.01759 -0.03204 -0.04648 -0.08027 -1.77747 D76 2.62238 -0.01546 -0.02746 -0.04254 -0.07385 2.54853 D77 1.61787 0.02440 0.03387 0.07303 0.10869 1.72657 D78 -0.00781 -0.00043 0.00138 0.00199 0.00332 -0.00449 D79 -1.97142 0.00169 0.00595 0.00593 0.00974 -1.96168 D80 -2.64171 0.02592 0.02899 0.07896 0.11094 -2.53077 D81 2.01580 0.00109 -0.00350 0.00792 0.00556 2.02136 D82 0.05219 0.00321 0.00107 0.01185 0.01198 0.06417 Item Value Threshold Converged? Maximum Force 0.078202 0.000450 NO RMS Force 0.016548 0.000300 NO Maximum Displacement 0.515879 0.001800 NO RMS Displacement 0.089789 0.001200 NO Predicted change in Energy=-1.374606D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577523 0.095002 -0.162739 2 6 0 -3.062547 0.294328 0.059112 3 1 0 -3.302675 1.347417 -0.132429 4 6 0 -1.634420 -1.729765 -1.744739 5 6 0 -1.007954 -1.249854 -0.656784 6 6 0 -2.641927 -0.769356 -2.221402 7 1 0 -3.036007 -0.996083 -3.257983 8 1 0 -0.941267 0.401265 0.676177 9 1 0 -0.244443 -1.751460 -0.151591 10 1 0 -1.410376 -2.668117 -2.182460 11 8 0 -4.690663 -1.293121 -0.798477 12 8 0 -3.594935 -0.450331 1.006906 13 6 0 -3.792801 -0.395243 -1.260179 14 1 0 -4.450745 0.104981 -2.025963 15 6 0 -1.812743 0.551550 -2.657346 16 1 0 -2.723159 1.191838 -2.853101 17 1 0 -1.213907 0.656868 -3.549028 18 6 0 -1.126338 1.047475 -1.382088 19 1 0 -1.779856 1.915751 -1.060830 20 1 0 -0.158987 1.501383 -1.498094 21 6 0 -4.503107 -1.786319 0.612341 22 1 0 -5.456432 -2.255565 0.382677 23 1 0 -3.878027 -2.196110 1.390056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514677 0.000000 3 H 2.132044 1.096972 0.000000 4 C 2.415727 3.064372 3.853787 0.000000 5 C 1.541793 2.668025 3.505212 1.344032 0.000000 6 C 2.473492 2.551292 3.046494 1.471280 2.312743 7 H 3.591403 3.559351 3.915634 2.189211 3.308117 8 H 1.096539 2.211794 2.669325 3.298876 2.123069 9 H 2.277421 3.488746 4.353871 2.114386 1.043924 10 H 3.426665 4.065758 4.889574 1.059386 2.121580 11 O 3.467375 2.430271 3.056563 3.229039 3.685688 12 O 2.394872 1.317675 2.148349 3.612772 3.177982 13 C 2.520352 1.658104 2.132817 2.583478 2.974865 14 H 3.424487 2.512067 2.539130 3.372991 3.945002 15 C 2.546925 3.001219 3.037845 2.463544 2.809802 16 H 3.123072 3.066217 2.786054 3.309015 3.705077 17 H 3.451791 4.070329 4.063613 3.021309 3.470314 18 C 1.611702 2.528476 2.527460 2.846529 2.412012 19 H 2.040253 2.351292 1.871872 3.711963 3.283312 20 H 2.402774 3.508922 3.430965 3.560626 2.999642 21 C 3.563589 2.590438 3.437445 3.713273 3.756937 22 H 4.568214 3.512454 4.229123 4.405694 4.677701 23 H 3.598984 2.939167 3.899433 3.883065 3.649969 6 7 8 9 10 6 C 0.000000 7 H 1.131902 0.000000 8 H 3.557887 4.670988 0.000000 9 H 3.316109 4.244184 2.409354 0.000000 10 H 2.263521 2.568098 4.220541 2.514774 0.000000 11 O 2.548797 2.979142 4.370757 4.516349 3.816583 12 O 3.381121 4.335842 2.806519 3.776353 4.456784 13 C 1.545452 2.219226 3.537675 3.957163 3.419432 14 H 2.018535 2.175247 4.439119 4.965141 4.118059 15 C 1.619378 2.062113 3.448830 3.747296 3.279279 16 H 2.062019 2.246953 4.031866 4.701616 4.131877 17 H 2.415770 2.477297 4.241700 4.275802 3.600227 18 C 2.510445 3.367780 2.165247 3.182122 3.811417 19 H 3.049572 3.858000 2.452365 4.078314 4.733541 20 H 3.441573 4.196640 2.559233 3.521557 4.406707 21 C 3.539535 4.213818 4.180467 4.326780 4.260689 22 H 4.112357 4.549632 5.247056 5.263496 4.808398 23 H 4.075071 4.873739 3.985039 3.972068 4.367490 11 12 13 14 15 11 O 0.000000 12 O 2.273834 0.000000 13 C 1.351114 2.276370 0.000000 14 H 1.875893 3.199856 1.126738 0.000000 15 C 3.891096 4.196036 2.601754 2.749023 0.000000 16 H 3.777244 4.284433 2.490052 2.202264 1.130109 17 H 4.843121 5.258490 3.605061 3.619589 1.079256 18 C 4.303882 3.747624 3.034192 3.514904 1.530808 19 H 4.340332 3.628827 3.071218 3.368088 2.100235 20 H 5.369805 4.678670 4.105899 4.543982 2.231806 21 C 1.506263 1.662926 2.438434 3.246599 4.836791 22 H 1.705234 2.667152 2.987882 3.519251 5.513447 23 H 2.503086 1.809610 3.205328 4.158390 5.310037 16 17 18 19 20 16 H 0.000000 17 H 1.745953 0.000000 18 C 2.175904 2.203604 0.000000 19 H 2.150838 2.845384 1.133223 0.000000 20 H 2.916650 2.456093 1.074830 1.729196 0.000000 21 C 4.903766 5.839948 4.838461 4.890902 5.842457 22 H 5.461283 6.476078 5.724874 5.744632 6.761278 23 H 5.551242 6.295361 5.077147 5.226525 5.986996 21 22 23 21 C 0.000000 22 H 1.087090 0.000000 23 H 1.078654 1.873421 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715653 1.244971 0.128171 2 6 0 -0.462633 0.882745 -0.751989 3 1 0 -0.157232 0.989578 -1.800161 4 6 0 0.842047 -0.743917 1.493486 5 6 0 0.918722 0.597788 1.512744 6 6 0 0.679025 -1.228209 0.113794 7 1 0 0.845501 -2.341682 -0.003103 8 1 0 0.868282 2.321042 0.273682 9 1 0 1.048913 1.164632 2.379644 10 1 0 0.900795 -1.345723 2.363358 11 8 0 -1.833327 -1.069030 -0.285099 12 8 0 -1.646169 1.197003 -0.265415 13 6 0 -0.572697 -0.769570 -0.668041 14 1 0 -0.484378 -1.511752 -1.511193 15 6 0 2.028989 -0.788042 -0.664817 16 1 0 1.673235 -1.107816 -1.688697 17 1 0 2.998511 -1.250702 -0.561055 18 6 0 2.057811 0.741458 -0.608491 19 1 0 1.707313 1.042273 -1.643313 20 1 0 3.024713 1.205114 -0.535135 21 6 0 -2.620808 0.021401 0.392886 22 1 0 -3.399017 -0.731996 0.300434 23 1 0 -2.707322 0.791489 1.143201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0342068 1.0791600 0.9975265 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.4300399021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998928 0.045103 0.006582 0.008039 Ang= 5.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = 0.890163732776E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.083227348 -0.005720866 -0.019993751 2 6 -0.020305599 -0.011472283 -0.086905760 3 1 -0.009049866 0.008987877 0.024168932 4 6 0.004297972 -0.000381018 0.021791974 5 6 -0.033994899 0.005022119 0.008532874 6 6 0.015186244 -0.002766055 -0.066175532 7 1 -0.006704185 -0.014979319 0.010528634 8 1 -0.004705840 0.002853426 0.013666473 9 1 0.013873128 -0.002049637 0.011775013 10 1 -0.001630781 -0.005949014 -0.010263890 11 8 0.020113319 -0.057206743 0.054638377 12 8 -0.043215701 -0.019806176 0.068768644 13 6 0.041184638 0.030231376 -0.042459809 14 1 -0.005322485 0.020066181 0.015877590 15 6 -0.037558807 0.008298953 0.031657344 16 1 0.012134780 0.009388623 -0.005816452 17 1 0.003300319 -0.019218936 -0.001425704 18 6 -0.054029925 0.020605300 0.016344991 19 1 0.011069008 0.013075039 -0.006313845 20 1 0.010573509 -0.016023267 0.005740221 21 6 0.015895362 0.055783802 -0.066344095 22 1 -0.029063651 0.005744283 0.038159635 23 1 0.014726112 -0.024483665 -0.015951862 ------------------------------------------------------------------- Cartesian Forces: Max 0.086905760 RMS 0.029742981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047388393 RMS 0.011002423 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.23D-01 DEPred=-1.37D-01 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 8.4853D-01 2.4337D+00 Trust test= 8.93D-01 RLast= 8.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00256 0.00350 0.00583 Eigenvalues --- 0.00905 0.01533 0.02172 0.02598 0.02624 Eigenvalues --- 0.03001 0.03023 0.03700 0.03851 0.04257 Eigenvalues --- 0.04400 0.04663 0.05179 0.05913 0.06154 Eigenvalues --- 0.06200 0.06300 0.06573 0.06786 0.07010 Eigenvalues --- 0.07360 0.08170 0.08754 0.08848 0.09326 Eigenvalues --- 0.09915 0.10293 0.10748 0.11068 0.11354 Eigenvalues --- 0.12436 0.13325 0.14425 0.15819 0.15976 Eigenvalues --- 0.16396 0.16831 0.18366 0.19600 0.19913 Eigenvalues --- 0.21836 0.22954 0.23842 0.28334 0.32500 Eigenvalues --- 0.35329 0.36629 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.38259 0.41355 RFO step: Lambda=-9.46818014D-02 EMin= 2.30076659D-03 Quartic linear search produced a step of 0.59282. Iteration 1 RMS(Cart)= 0.08859501 RMS(Int)= 0.02145844 Iteration 2 RMS(Cart)= 0.01822994 RMS(Int)= 0.00750815 Iteration 3 RMS(Cart)= 0.00150403 RMS(Int)= 0.00740529 Iteration 4 RMS(Cart)= 0.00002966 RMS(Int)= 0.00740524 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00740524 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00740524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 0.02069 0.02234 0.04733 0.06627 2.92859 R2 2.91357 -0.00925 -0.11324 -0.00344 -0.11871 2.79486 R3 2.07216 0.00852 0.01432 0.01692 0.03124 2.10340 R4 3.04568 -0.01185 -0.05824 -0.04550 -0.10205 2.94363 R5 2.07298 0.00639 0.00687 0.01558 0.02245 2.09543 R6 2.49005 0.04739 -0.12907 0.30025 0.17122 2.66126 R7 3.13336 -0.01819 -0.12050 -0.02504 -0.13911 2.99425 R8 2.53985 0.00883 -0.02588 -0.01230 -0.03854 2.50131 R9 2.78032 0.00926 0.07647 -0.03329 0.04489 2.82520 R10 2.00195 0.00917 0.02088 0.01057 0.03145 2.03340 R11 1.97273 0.01683 0.01788 0.03157 0.04945 2.02218 R12 2.13899 -0.00431 0.01491 -0.01489 0.00002 2.13900 R13 2.92048 -0.00165 -0.00429 -0.00360 -0.00633 2.91415 R14 3.06018 -0.01154 -0.02162 -0.04138 -0.06267 2.99751 R15 2.55324 0.03135 0.01620 0.09314 0.11457 2.66781 R16 2.84642 -0.03134 -0.18956 -0.07719 -0.27383 2.57259 R17 3.14247 -0.01460 -0.11535 -0.05245 -0.17569 2.96679 R18 2.12923 0.00123 0.02220 -0.00505 0.01715 2.14637 R19 2.13560 -0.00345 0.00948 -0.00935 0.00012 2.13572 R20 2.03950 0.00113 0.00432 0.00132 0.00565 2.04515 R21 2.89281 0.01046 0.03210 0.00317 0.03854 2.93134 R22 2.14148 0.00184 0.01774 0.00069 0.01842 2.15990 R23 2.03113 0.00213 0.00387 0.00384 0.00770 2.03884 R24 2.05430 0.01495 0.01076 0.03558 0.04634 2.10064 R25 2.03836 0.00633 0.00495 0.01492 0.01987 2.05823 A1 2.12223 -0.01197 -0.03409 -0.06204 -0.09330 2.02893 A2 2.00432 0.00163 0.01262 -0.00337 0.00761 2.01193 A3 1.88337 -0.00817 -0.02426 -0.01339 -0.03570 1.84767 A4 1.84879 0.00248 -0.00475 0.02365 0.01359 1.86237 A5 1.74126 0.01367 0.05142 0.03900 0.08694 1.82821 A6 1.82484 0.00635 0.01085 0.03514 0.04522 1.87006 A7 1.89165 0.00708 0.03942 0.02630 0.05909 1.95074 A8 2.01209 -0.00977 -0.04447 -0.04154 -0.08721 1.92488 A9 1.83436 -0.00066 0.02700 -0.00612 0.02056 1.85492 A10 2.18913 -0.00649 -0.02654 -0.03054 -0.06056 2.12857 A11 1.73544 0.00553 0.00803 0.04451 0.04913 1.78457 A12 1.73082 0.00881 0.01959 0.03024 0.05508 1.78591 A13 1.92661 -0.00097 -0.00755 0.01539 0.00974 1.93635 A14 2.15575 0.00786 0.01315 0.01975 0.03189 2.18764 A15 2.20080 -0.00689 -0.00558 -0.03518 -0.04168 2.15912 A16 1.98084 0.00571 0.02891 0.02371 0.05136 2.03220 A17 2.13441 -0.00970 -0.04192 -0.02657 -0.06799 2.06642 A18 2.16647 0.00415 0.01341 0.00381 0.01769 2.18416 A19 1.98707 0.00163 0.02276 -0.00615 0.01268 1.99975 A20 2.05608 -0.01157 -0.04856 -0.04379 -0.09090 1.96519 A21 1.84319 0.00825 0.01501 0.02323 0.02666 1.86986 A22 1.93779 0.00479 0.01236 0.01986 0.03141 1.96920 A23 1.66606 0.01174 0.03531 0.06176 0.09771 1.76378 A24 1.92974 -0.01068 -0.01808 -0.03539 -0.05219 1.87755 A25 2.04307 0.01640 0.01370 0.06581 0.06180 2.10488 A26 2.09903 -0.01356 0.00555 -0.08594 -0.09644 2.00259 A27 1.84168 0.01296 0.01775 0.04024 0.05584 1.89752 A28 1.87250 -0.01759 -0.04662 -0.05536 -0.09899 1.77352 A29 2.23104 -0.01304 -0.03904 -0.05933 -0.10331 2.12773 A30 2.14902 -0.00038 -0.00313 -0.00423 -0.01187 2.13715 A31 1.69068 0.00758 0.03962 0.05792 0.10384 1.79452 A32 1.71048 0.01056 0.03630 0.02011 0.04568 1.75617 A33 1.66722 0.01259 0.04602 0.06530 0.11350 1.78072 A34 2.19706 -0.01838 -0.05327 -0.08128 -0.13328 2.06378 A35 1.84376 0.00676 0.00027 0.03761 0.03767 1.88142 A36 1.82203 -0.00095 -0.00978 -0.00135 -0.00532 1.81670 A37 1.89862 -0.00364 -0.00492 -0.01700 -0.02608 1.87254 A38 1.99091 0.00518 0.02809 0.00763 0.03101 2.02192 A39 1.88944 -0.00091 0.00023 -0.00335 -0.00379 1.88566 A40 1.64776 0.01646 0.05760 0.07959 0.13884 1.78659 A41 2.19343 -0.01545 -0.05999 -0.06054 -0.11889 2.07454 A42 1.79856 0.00051 -0.00057 0.01450 0.01108 1.80964 A43 2.03807 0.00856 0.03563 0.01452 0.03937 2.07744 A44 1.79882 -0.00396 -0.01618 -0.00977 -0.01904 1.77977 A45 1.59798 0.00530 0.00690 0.04325 0.07394 1.67192 A46 1.40429 0.00907 0.01236 0.07613 0.12702 1.53131 A47 2.62980 -0.02238 -0.05644 -0.12095 -0.18712 2.44268 A48 2.63798 -0.02351 -0.05479 -0.13381 -0.20725 2.43073 A49 1.38743 0.00264 0.00064 0.02573 0.04676 1.43419 A50 2.09039 0.00573 0.02628 -0.00669 -0.00473 2.08566 D1 -2.61074 -0.01427 -0.05563 -0.07635 -0.13374 -2.74448 D2 1.11796 0.00008 -0.00230 -0.00516 -0.00609 1.11187 D3 -0.76803 -0.00572 -0.02404 -0.01936 -0.04317 -0.81120 D4 1.40750 -0.00689 -0.02359 -0.04150 -0.06728 1.34021 D5 -1.14699 0.00746 0.02974 0.02969 0.06036 -1.08663 D6 -3.03298 0.00166 0.00800 0.01548 0.02329 -3.00969 D7 -0.61960 -0.01027 -0.02857 -0.07438 -0.10381 -0.72340 D8 3.10910 0.00408 0.02476 -0.00318 0.02384 3.13294 D9 1.22311 -0.00173 0.00302 -0.01739 -0.01324 1.20988 D10 0.87572 0.00332 0.00908 0.02360 0.03085 0.90657 D11 -2.20997 -0.00007 0.00120 0.00537 0.00379 -2.20618 D12 -3.07740 -0.00310 -0.01239 -0.01571 -0.02735 -3.10475 D13 0.12009 -0.00649 -0.02027 -0.03395 -0.05440 0.06569 D14 -1.18686 0.00931 0.01571 0.04256 0.06149 -1.12537 D15 2.01063 0.00592 0.00783 0.02433 0.03444 2.04506 D16 -1.14736 0.00122 0.01051 -0.00197 0.00864 -1.13872 D17 0.69051 0.00759 0.02996 0.04183 0.07376 0.76427 D18 2.60233 0.01032 0.03949 0.07179 0.10458 2.70691 D19 1.08495 -0.00896 -0.01122 -0.05848 -0.07020 1.01475 D20 2.92282 -0.00259 0.00824 -0.01467 -0.00509 2.91774 D21 -1.44854 0.00014 0.01777 0.01528 0.02573 -1.42281 D22 2.99458 0.00003 0.00197 -0.01047 -0.00590 2.98868 D23 -1.45073 0.00639 0.02143 0.03333 0.05921 -1.39152 D24 0.46109 0.00912 0.03096 0.06329 0.09003 0.55112 D25 -1.80297 -0.01126 -0.04438 -0.05489 -0.09374 -1.89671 D26 2.03981 0.00106 0.00036 0.00973 0.00517 2.04498 D27 0.14479 -0.01052 -0.01601 -0.05969 -0.07368 0.07111 D28 -0.12698 0.00220 0.00067 0.02002 0.02185 -0.10512 D29 2.19223 -0.00117 -0.02305 0.00526 -0.02157 2.17066 D30 -2.07979 -0.01278 -0.05063 -0.06330 -0.10474 -2.18453 D31 1.82926 0.01160 0.05200 0.06250 0.11300 1.94226 D32 -2.13472 0.00823 0.02828 0.04774 0.06957 -2.06514 D33 -0.12355 -0.00337 0.00070 -0.02083 -0.01359 -0.13715 D34 -2.21178 0.00953 0.03274 0.05521 0.08745 -2.12433 D35 0.10743 0.00616 0.00903 0.04045 0.04402 0.15145 D36 2.11859 -0.00544 -0.01856 -0.02811 -0.03915 2.07945 D37 0.07218 -0.00130 -0.00374 -0.00812 -0.01471 0.05748 D38 -3.12650 0.00165 0.00174 0.00940 0.01135 -3.11515 D39 -3.07675 -0.00211 -0.00217 -0.01404 -0.02012 -3.09687 D40 0.00776 0.00084 0.00331 0.00348 0.00593 0.01369 D41 2.90909 0.00732 0.02815 0.03442 0.06059 2.96968 D42 -1.06007 0.00411 0.02085 0.01112 0.02812 -1.03195 D43 1.10469 -0.01126 -0.02722 -0.04701 -0.07589 1.02880 D44 -0.22493 0.00808 0.02639 0.04024 0.06552 -0.15941 D45 2.08909 0.00487 0.01909 0.01694 0.03306 2.12215 D46 -2.02933 -0.01050 -0.02898 -0.04119 -0.07096 -2.10029 D47 1.06531 -0.00348 -0.03014 -0.01391 -0.04297 1.02233 D48 -1.08726 0.00923 0.02165 0.02893 0.05247 -1.03479 D49 -2.90669 -0.00898 -0.04900 -0.03533 -0.07647 -2.98316 D50 -2.88219 -0.00772 -0.03206 -0.04701 -0.08176 -2.96395 D51 1.24844 0.00499 0.01973 -0.00417 0.01368 1.26212 D52 -0.57100 -0.01322 -0.05093 -0.06843 -0.11526 -0.68625 D53 -1.05553 0.00315 0.00687 0.01787 0.02165 -1.03388 D54 3.07509 0.01586 0.05866 0.06071 0.11709 -3.09100 D55 1.25566 -0.00235 -0.01199 -0.00355 -0.01185 1.24381 D56 -3.02123 0.00740 0.03288 0.01751 0.04844 -2.97279 D57 1.30328 0.00565 0.02578 -0.00184 0.02806 1.33134 D58 -1.07895 0.00923 0.04253 0.02957 0.07490 -1.00405 D59 1.22614 -0.00062 -0.00544 -0.00393 -0.01444 1.21170 D60 -0.73254 -0.00236 -0.01254 -0.02328 -0.03481 -0.76735 D61 -3.11476 0.00122 0.00421 0.00813 0.01202 -3.10274 D62 -0.77902 -0.00830 -0.03082 -0.04425 -0.07679 -0.85581 D63 -2.73770 -0.01005 -0.03792 -0.06360 -0.09716 -2.83486 D64 1.16326 -0.00646 -0.02116 -0.03219 -0.05032 1.11294 D65 -0.34886 -0.00816 -0.01100 -0.04041 -0.04564 -0.39450 D66 1.78969 -0.00703 -0.03533 -0.04005 -0.06775 1.72194 D67 -2.68447 0.00964 0.03720 0.04422 0.09110 -2.59337 D68 0.37574 0.00658 0.00537 0.03192 0.03475 0.41049 D69 3.03065 -0.02202 -0.06025 -0.14121 -0.18870 2.84195 D70 -0.86505 -0.02195 -0.05476 -0.17397 -0.20311 -1.06816 D71 -0.31029 0.00691 0.00425 0.04443 0.04237 -0.26792 D72 -1.58246 -0.03497 -0.08250 -0.27113 -0.31331 -1.89578 D73 2.34064 -0.01933 -0.05945 -0.10574 -0.17019 2.17045 D74 -0.04641 0.00276 0.01488 0.01283 0.02814 -0.01827 D75 -1.77747 -0.01514 -0.04759 -0.07849 -0.12793 -1.90540 D76 2.54853 -0.01457 -0.04378 -0.08256 -0.13061 2.41791 D77 1.72657 0.01823 0.06444 0.09478 0.16134 1.88791 D78 -0.00449 0.00033 0.00197 0.00346 0.00527 0.00078 D79 -1.96168 0.00090 0.00578 -0.00060 0.00259 -1.95909 D80 -2.53077 0.01772 0.06576 0.08637 0.15530 -2.37547 D81 2.02136 -0.00018 0.00330 -0.00495 -0.00077 2.02059 D82 0.06417 0.00039 0.00710 -0.00901 -0.00345 0.06072 Item Value Threshold Converged? Maximum Force 0.047388 0.000450 NO RMS Force 0.011002 0.000300 NO Maximum Displacement 0.557753 0.001800 NO RMS Displacement 0.094484 0.001200 NO Predicted change in Energy=-1.073458D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564313 0.117550 -0.193139 2 6 0 -3.095503 0.281081 -0.018699 3 1 0 -3.407839 1.341827 -0.101272 4 6 0 -1.670199 -1.730699 -1.694883 5 6 0 -1.093485 -1.218109 -0.619399 6 6 0 -2.644875 -0.765748 -2.289861 7 1 0 -3.043932 -1.065787 -3.305711 8 1 0 -0.951864 0.405743 0.690479 9 1 0 -0.343556 -1.704920 -0.031425 10 1 0 -1.466971 -2.704110 -2.105984 11 8 0 -4.634651 -1.311737 -0.724606 12 8 0 -3.561277 -0.554842 1.014519 13 6 0 -3.760480 -0.366095 -1.303057 14 1 0 -4.483463 0.212371 -1.960887 15 6 0 -1.836396 0.548726 -2.656731 16 1 0 -2.666052 1.270187 -2.918380 17 1 0 -1.210599 0.535479 -3.539598 18 6 0 -1.164522 1.069747 -1.359293 19 1 0 -1.752048 2.018665 -1.112811 20 1 0 -0.151943 1.439245 -1.406102 21 6 0 -4.411367 -1.783635 0.532675 22 1 0 -5.466512 -2.133309 0.541298 23 1 0 -3.658991 -2.335096 1.094906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549746 0.000000 3 H 2.214922 1.108853 0.000000 4 C 2.383794 2.981332 3.872907 0.000000 5 C 1.478974 2.572253 3.489695 1.323636 0.000000 6 C 2.518744 2.541081 3.132716 1.495032 2.324195 7 H 3.643853 3.552627 4.024608 2.219013 3.323209 8 H 1.113072 2.261340 2.744984 3.281820 2.091108 9 H 2.199500 3.393755 4.321734 2.127848 1.070090 10 H 3.410311 3.990017 4.914820 1.076028 2.134860 11 O 3.428161 2.324726 2.989150 3.147212 3.543965 12 O 2.428664 1.408280 2.205875 3.507089 3.033085 13 C 2.507784 1.584490 2.117934 2.526845 2.882044 14 H 3.413994 2.388148 2.427099 3.429392 3.916352 15 C 2.515795 2.935335 3.103033 2.479627 2.797203 16 H 3.157426 3.093689 2.914015 3.390277 3.734956 17 H 3.390954 4.001789 4.159346 2.958001 3.408277 18 C 1.557699 2.479490 2.586333 2.865454 2.405572 19 H 2.120207 2.453803 2.054985 3.795159 3.339741 20 H 2.283188 3.454096 3.508979 3.526619 2.926933 21 C 3.499575 2.509695 3.343273 3.532538 3.557448 22 H 4.564309 3.429951 4.089939 4.424319 4.616077 23 H 3.473069 2.898624 3.874750 3.479011 3.281512 6 7 8 9 10 6 C 0.000000 7 H 1.131911 0.000000 8 H 3.622306 4.744648 0.000000 9 H 3.358369 4.292024 2.312160 0.000000 10 H 2.275635 2.571041 4.213873 2.562077 0.000000 11 O 2.589853 3.041872 4.302920 4.364469 3.725735 12 O 3.435578 4.380993 2.799421 3.573571 4.329320 13 C 1.542102 2.239115 3.529624 3.883925 3.372119 14 H 2.108399 2.348295 4.420331 4.953550 4.198349 15 C 1.586213 2.118011 3.465062 3.768251 3.319750 16 H 2.130848 2.397830 4.087734 4.751816 4.229990 17 H 2.304817 2.445376 4.239969 4.251874 3.551889 18 C 2.535043 3.446916 2.165108 3.183708 3.858889 19 H 3.152069 3.998952 2.548267 4.125328 4.834487 20 H 3.443506 4.271686 2.470558 3.436892 4.403014 21 C 3.481853 4.137438 4.097126 4.107493 4.059466 22 H 4.224609 4.669901 5.181803 5.172641 4.830139 23 H 3.866256 4.621134 3.873538 3.557789 3.897027 11 12 13 14 15 11 O 0.000000 12 O 2.179352 0.000000 13 C 1.411743 2.333766 0.000000 14 H 1.968288 3.208128 1.135812 0.000000 15 C 3.876165 4.203706 2.524169 2.757589 0.000000 16 H 3.918464 4.427172 2.546461 2.310573 1.130175 17 H 4.802138 5.239701 3.509537 3.648063 1.082245 18 C 4.256300 3.744156 2.967121 3.480284 1.551201 19 H 4.421728 3.797601 3.123631 3.382685 2.133430 20 H 5.303491 4.632423 4.036263 4.535975 2.279140 21 C 1.361359 1.569956 2.408938 3.194854 4.716216 22 H 1.723219 2.519011 3.071682 3.567847 5.531585 23 H 2.304299 1.784745 3.104431 4.062907 5.070805 16 17 18 19 20 16 H 0.000000 17 H 1.744721 0.000000 18 C 2.173827 2.245284 0.000000 19 H 2.157708 2.895221 1.142972 0.000000 20 H 2.938760 2.547421 1.078905 1.726871 0.000000 21 C 4.927650 5.675088 4.718404 4.923118 5.682298 22 H 5.603189 6.472167 5.690249 5.811385 6.693292 23 H 5.485477 5.976074 4.882461 5.240771 5.727136 21 22 23 21 C 0.000000 22 H 1.111610 0.000000 23 H 1.089166 1.901139 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735545 1.245705 0.088851 2 6 0 -0.431838 0.772367 -0.813856 3 1 0 -0.200155 0.906669 -1.889886 4 6 0 0.737518 -0.654550 1.528121 5 6 0 0.787797 0.665723 1.448357 6 6 0 0.715905 -1.271761 0.166612 7 1 0 0.849428 -2.395729 0.157066 8 1 0 0.827322 2.348597 0.207750 9 1 0 0.835137 1.331966 2.284401 10 1 0 0.725886 -1.222943 2.441702 11 8 0 -1.823757 -1.007303 -0.266420 12 8 0 -1.666283 1.166349 -0.262336 13 6 0 -0.488084 -0.805152 -0.676457 14 1 0 -0.441453 -1.488741 -1.582327 15 6 0 2.034249 -0.802444 -0.580235 16 1 0 1.844158 -1.154502 -1.637219 17 1 0 2.970837 -1.272767 -0.310320 18 6 0 2.038703 0.748557 -0.604726 19 1 0 1.843996 1.002232 -1.702051 20 1 0 2.962427 1.272514 -0.414363 21 6 0 -2.523332 -0.005870 0.334433 22 1 0 -3.450229 -0.574189 0.103021 23 1 0 -2.485819 0.619081 1.225674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741257 1.1117236 1.0295691 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.7666757215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.018330 0.012824 -0.003407 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.895756091830E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030030094 0.025566632 0.010015678 2 6 -0.008824009 -0.020251054 -0.031722279 3 1 -0.002022114 -0.002061968 0.025736739 4 6 -0.010113405 -0.009952316 -0.013981335 5 6 0.006755933 -0.019409067 0.021393731 6 6 0.008671137 -0.006390301 -0.040646840 7 1 -0.002755398 -0.008605987 0.013284607 8 1 -0.009982348 0.004106486 0.007799357 9 1 0.005817098 -0.003278943 0.004181655 10 1 -0.002322367 0.000699522 -0.004712562 11 8 -0.000552392 -0.022500277 -0.056598436 12 8 -0.018277770 0.023485637 0.033374552 13 6 0.008849557 0.011283202 -0.019577444 14 1 0.001859952 0.002350719 0.016590309 15 6 -0.023359759 0.012803101 0.020456487 16 1 0.009982660 0.000522683 -0.003038094 17 1 0.005880627 -0.010741276 0.001433708 18 6 -0.039279893 0.026018149 -0.002935547 19 1 0.011371137 -0.000956417 -0.003328116 20 1 0.007895480 -0.012159689 -0.002571127 21 6 0.025549745 0.031245489 0.004134800 22 1 -0.008745473 0.007409063 0.039395610 23 1 0.003571510 -0.029183386 -0.018685451 ------------------------------------------------------------------- Cartesian Forces: Max 0.056598436 RMS 0.018055060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037823895 RMS 0.008837642 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.80D-02 DEPred=-1.07D-01 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.4270D+00 3.0697D+00 Trust test= 9.13D-01 RLast= 1.02D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00256 0.00351 0.00567 Eigenvalues --- 0.00868 0.01654 0.02331 0.02620 0.02888 Eigenvalues --- 0.03326 0.03933 0.04289 0.04464 0.04656 Eigenvalues --- 0.04843 0.05211 0.05629 0.05698 0.05706 Eigenvalues --- 0.06038 0.06671 0.06829 0.07176 0.07328 Eigenvalues --- 0.07621 0.08204 0.08554 0.08834 0.08965 Eigenvalues --- 0.09285 0.10016 0.10349 0.11178 0.11922 Eigenvalues --- 0.12676 0.14395 0.15447 0.15922 0.16053 Eigenvalues --- 0.16457 0.18278 0.19853 0.19881 0.21854 Eigenvalues --- 0.22627 0.23797 0.27324 0.29720 0.32263 Eigenvalues --- 0.35200 0.36888 0.37104 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37263 Eigenvalues --- 0.37381 0.38177 0.40008 RFO step: Lambda=-7.80774025D-02 EMin= 2.30233578D-03 Quartic linear search produced a step of 0.49274. Iteration 1 RMS(Cart)= 0.10152932 RMS(Int)= 0.02371215 Iteration 2 RMS(Cart)= 0.02586936 RMS(Int)= 0.01058083 Iteration 3 RMS(Cart)= 0.00189081 RMS(Int)= 0.01046063 Iteration 4 RMS(Cart)= 0.00006465 RMS(Int)= 0.01046053 Iteration 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.01046053 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.01046053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92859 0.00193 0.03265 0.00038 0.02823 2.95683 R2 2.79486 0.02667 -0.05849 0.12623 0.06495 2.85981 R3 2.10340 0.00176 0.01539 0.00601 0.02141 2.12481 R4 2.94363 0.00545 -0.05028 0.01459 -0.03482 2.90881 R5 2.09543 -0.00332 0.01106 -0.00739 0.00368 2.09910 R6 2.66126 -0.00270 0.08437 -0.09945 -0.01733 2.64394 R7 2.99425 0.01323 -0.06855 0.06608 0.00077 2.99502 R8 2.50131 0.02720 -0.01899 0.08797 0.06753 2.56884 R9 2.82520 0.00305 0.02212 0.01586 0.03957 2.86478 R10 2.03340 0.00073 0.01550 0.00334 0.01883 2.05223 R11 2.02218 0.00787 0.02436 0.01890 0.04326 2.06544 R12 2.13900 -0.00867 0.00001 -0.01724 -0.01723 2.12177 R13 2.91415 0.00058 -0.00312 0.00071 0.00121 2.91536 R14 2.99751 -0.00170 -0.03088 -0.00723 -0.03690 2.96061 R15 2.66781 0.00115 0.05645 -0.02337 0.04207 2.70988 R16 2.57259 0.03782 -0.13493 0.20285 0.06154 2.63413 R17 2.96679 -0.00089 -0.08657 -0.02950 -0.12162 2.84517 R18 2.14637 -0.00960 0.00845 -0.01923 -0.01078 2.13559 R19 2.13572 -0.00629 0.00006 -0.01236 -0.01230 2.12342 R20 2.04515 0.00236 0.00278 0.00643 0.00922 2.05436 R21 2.93134 0.00055 0.01899 0.00127 0.02335 2.95469 R22 2.15990 -0.00736 0.00908 -0.01374 -0.00466 2.15524 R23 2.03884 0.00336 0.00379 0.00854 0.01234 2.05117 R24 2.10064 0.00628 0.02283 0.01547 0.03830 2.13894 R25 2.05823 0.00760 0.00979 0.01855 0.02834 2.08656 A1 2.02893 -0.00617 -0.04597 -0.04774 -0.09244 1.93649 A2 2.01193 -0.00234 0.00375 -0.01500 -0.01124 2.00069 A3 1.84767 -0.00302 -0.01759 -0.00681 -0.02344 1.82423 A4 1.86237 0.00294 0.00669 0.02298 0.02274 1.88511 A5 1.82821 0.00393 0.04284 0.02004 0.05930 1.88751 A6 1.87006 0.00623 0.02228 0.03624 0.05686 1.92692 A7 1.95074 0.00362 0.02912 0.02106 0.04037 1.99111 A8 1.92488 -0.01236 -0.04297 -0.05999 -0.10326 1.82162 A9 1.85492 -0.00022 0.01013 0.00452 0.01883 1.87375 A10 2.12857 -0.00483 -0.02984 -0.05215 -0.09014 2.03843 A11 1.78457 0.00352 0.02421 0.03621 0.05715 1.84172 A12 1.78591 0.01402 0.02714 0.07608 0.10459 1.89050 A13 1.93635 0.00215 0.00480 0.01240 0.01872 1.95507 A14 2.18764 0.00409 0.01572 0.01350 0.02838 2.21602 A15 2.15912 -0.00625 -0.02054 -0.02597 -0.04723 2.11189 A16 2.03220 -0.00573 0.02531 -0.01496 0.00780 2.04000 A17 2.06642 0.00270 -0.03350 0.00573 -0.02681 2.03961 A18 2.18416 0.00311 0.00872 0.00972 0.01940 2.20357 A19 1.99975 -0.00311 0.00625 -0.01439 -0.01285 1.98690 A20 1.96519 -0.00362 -0.04479 -0.02410 -0.06685 1.89833 A21 1.86986 0.00474 0.01314 0.02115 0.02499 1.89485 A22 1.96920 0.00258 0.01547 0.00673 0.01992 1.98912 A23 1.76378 0.00805 0.04815 0.04713 0.09610 1.85988 A24 1.87755 -0.00761 -0.02572 -0.02889 -0.05231 1.82524 A25 2.10488 -0.01586 0.03045 -0.09948 -0.08680 2.01807 A26 2.00259 -0.00992 -0.04752 -0.03613 -0.09721 1.90538 A27 1.89752 0.00643 0.02752 0.02393 0.04402 1.94154 A28 1.77352 -0.00236 -0.04877 -0.01094 -0.05287 1.72065 A29 2.12773 -0.01007 -0.05091 -0.04900 -0.10155 2.02618 A30 2.13715 -0.00234 -0.00585 -0.01404 -0.02450 2.11265 A31 1.79452 0.00815 0.05116 0.05245 0.10954 1.90406 A32 1.75617 -0.00219 0.02251 -0.01423 -0.00108 1.75508 A33 1.78072 0.00578 0.05593 0.04208 0.09835 1.87907 A34 2.06378 -0.01141 -0.06567 -0.06028 -0.12426 1.93952 A35 1.88142 0.00952 0.01856 0.04078 0.05998 1.94140 A36 1.81670 0.00169 -0.00262 0.00453 0.00805 1.82476 A37 1.87254 -0.00462 -0.01285 -0.01471 -0.03439 1.83815 A38 2.02192 -0.00042 0.01528 -0.00544 0.00633 2.02826 A39 1.88566 0.00066 -0.00187 0.00769 0.00374 1.88939 A40 1.78659 0.00691 0.06841 0.04762 0.11687 1.90347 A41 2.07454 -0.00536 -0.05858 -0.03881 -0.09769 1.97685 A42 1.80964 0.00075 0.00546 0.01337 0.01418 1.82383 A43 2.07744 -0.00052 0.01940 -0.01142 -0.00097 2.07648 A44 1.77977 -0.00003 -0.00938 0.00124 -0.00170 1.77808 A45 1.67192 0.01077 0.03643 0.05480 0.11356 1.78548 A46 1.53131 0.01521 0.06259 0.09895 0.21009 1.74139 A47 2.44268 -0.01957 -0.09220 -0.13025 -0.23979 2.20289 A48 2.43073 -0.03289 -0.10212 -0.19214 -0.31736 2.11336 A49 1.43419 0.01330 0.02304 0.09633 0.15983 1.59402 A50 2.08566 -0.00268 -0.00233 -0.02503 -0.04495 2.04071 D1 -2.74448 -0.01105 -0.06590 -0.08713 -0.15375 -2.89823 D2 1.11187 0.00521 -0.00300 0.03092 0.02816 1.14003 D3 -0.81120 -0.00536 -0.02127 -0.03248 -0.05303 -0.86422 D4 1.34021 -0.00731 -0.03315 -0.06144 -0.09621 1.24400 D5 -1.08663 0.00896 0.02974 0.05661 0.08570 -1.00092 D6 -3.00969 -0.00162 0.01147 -0.00679 0.00452 -3.00517 D7 -0.72340 -0.01165 -0.05115 -0.09329 -0.14433 -0.86774 D8 3.13294 0.00462 0.01175 0.02475 0.03758 -3.11267 D9 1.20988 -0.00596 -0.00652 -0.03865 -0.04361 1.16627 D10 0.90657 0.00420 0.01520 0.02894 0.04200 0.94856 D11 -2.20618 0.00120 0.00187 0.01133 0.01055 -2.19563 D12 -3.10475 -0.00137 -0.01348 -0.00971 -0.02335 -3.12810 D13 0.06569 -0.00438 -0.02681 -0.02731 -0.05480 0.01089 D14 -1.12537 0.00860 0.03030 0.04945 0.08284 -1.04253 D15 2.04506 0.00559 0.01697 0.03184 0.05139 2.09646 D16 -1.13872 0.00133 0.00426 0.00851 0.01411 -1.12461 D17 0.76427 0.00530 0.03634 0.04596 0.08565 0.84992 D18 2.70691 0.00752 0.05153 0.06226 0.10963 2.81654 D19 1.01475 -0.00530 -0.03459 -0.03975 -0.07517 0.93958 D20 2.91774 -0.00133 -0.00251 -0.00229 -0.00363 2.91411 D21 -1.42281 0.00090 0.01268 0.01400 0.02034 -1.40246 D22 2.98868 0.00238 -0.00291 0.01025 0.00991 2.99858 D23 -1.39152 0.00635 0.02918 0.04771 0.08145 -1.31007 D24 0.55112 0.00858 0.04436 0.06400 0.10542 0.65654 D25 -1.89671 -0.00646 -0.04619 -0.03343 -0.06638 -1.96309 D26 2.04498 0.00825 0.00255 0.06449 0.05922 2.10420 D27 0.07111 -0.00465 -0.03631 -0.01434 -0.04177 0.02933 D28 -0.10512 0.00323 0.01077 0.02520 0.03740 -0.06772 D29 2.17066 0.00256 -0.01063 0.01500 -0.00104 2.16962 D30 -2.18453 -0.00649 -0.05161 -0.03319 -0.07414 -2.25867 D31 1.94226 0.00872 0.05568 0.06640 0.12003 2.06229 D32 -2.06514 0.00806 0.03428 0.05621 0.08159 -1.98355 D33 -0.13715 -0.00100 -0.00670 0.00801 0.00849 -0.12866 D34 -2.12433 0.01101 0.04309 0.05740 0.09882 -2.02551 D35 0.15145 0.01034 0.02169 0.04721 0.06038 0.21184 D36 2.07945 0.00129 -0.01929 -0.00099 -0.01272 2.06673 D37 0.05748 -0.00103 -0.00725 -0.00914 -0.01848 0.03899 D38 -3.11515 0.00219 0.00559 0.00969 0.01543 -3.09972 D39 -3.09687 -0.00254 -0.00991 -0.01472 -0.02772 -3.12459 D40 0.01369 0.00068 0.00292 0.00410 0.00620 0.01989 D41 2.96968 0.00326 0.02985 0.02639 0.05359 3.02327 D42 -1.03195 0.00059 0.01386 -0.00060 0.01056 -1.02139 D43 1.02880 -0.00779 -0.03739 -0.03629 -0.07380 0.95500 D44 -0.15941 0.00465 0.03228 0.03153 0.06158 -0.09783 D45 2.12215 0.00198 0.01629 0.00454 0.01855 2.14070 D46 -2.10029 -0.00640 -0.03496 -0.03115 -0.06581 -2.16610 D47 1.02233 0.00245 -0.02118 0.00587 -0.01467 1.00766 D48 -1.03479 0.00162 0.02585 0.00964 0.03716 -0.99762 D49 -2.98316 -0.00072 -0.03768 -0.00571 -0.03498 -3.01814 D50 -2.96395 -0.00297 -0.04029 -0.03090 -0.07430 -3.03825 D51 1.26212 -0.00380 0.00674 -0.02713 -0.02247 1.23965 D52 -0.68625 -0.00614 -0.05679 -0.04248 -0.09461 -0.78086 D53 -1.03388 0.00358 0.01067 0.01225 0.01977 -1.01411 D54 -3.09100 0.00275 0.05770 0.01602 0.07160 -3.01940 D55 1.24381 0.00041 -0.00584 0.00067 -0.00054 1.24328 D56 -2.97279 -0.00001 0.02387 -0.01080 0.00963 -2.96316 D57 1.33134 -0.00070 0.01383 -0.01686 0.00014 1.33148 D58 -1.00405 0.00086 0.03691 0.00619 0.04642 -0.95763 D59 1.21170 -0.00223 -0.00712 -0.02542 -0.03856 1.17314 D60 -0.76735 -0.00292 -0.01715 -0.03149 -0.04805 -0.81540 D61 -3.10274 -0.00136 0.00592 -0.00843 -0.00177 -3.10451 D62 -0.85581 -0.00588 -0.03784 -0.04356 -0.08316 -0.93897 D63 -2.83486 -0.00656 -0.04787 -0.04962 -0.09266 -2.92751 D64 1.11294 -0.00500 -0.02480 -0.02657 -0.04638 1.06656 D65 -0.39450 -0.00603 -0.02249 -0.01945 -0.02566 -0.42016 D66 1.72194 -0.00092 -0.03338 -0.00567 -0.02613 1.69580 D67 -2.59337 0.00670 0.04489 0.04366 0.10107 -2.49230 D68 0.41049 0.00647 0.01712 0.02671 0.04015 0.45064 D69 2.84195 -0.02436 -0.09298 -0.15273 -0.20935 2.63260 D70 -1.06816 -0.02713 -0.10008 -0.18905 -0.24228 -1.31043 D71 -0.26792 -0.00065 0.02088 -0.00968 -0.00025 -0.26817 D72 -1.89578 -0.03118 -0.15438 -0.19404 -0.28412 -2.17990 D73 2.17045 -0.02148 -0.08386 -0.14675 -0.21184 1.95861 D74 -0.01827 0.00025 0.01387 0.00625 0.02147 0.00320 D75 -1.90540 -0.00800 -0.06304 -0.05516 -0.11832 -2.02372 D76 2.41791 -0.00823 -0.06436 -0.06046 -0.12570 2.29222 D77 1.88791 0.00897 0.07950 0.06560 0.14607 2.03397 D78 0.00078 0.00071 0.00259 0.00418 0.00628 0.00706 D79 -1.95909 0.00048 0.00127 -0.00111 -0.00110 -1.96019 D80 -2.37547 0.00766 0.07652 0.05801 0.13623 -2.23924 D81 2.02059 -0.00059 -0.00038 -0.00340 -0.00356 2.01703 D82 0.06072 -0.00082 -0.00170 -0.00870 -0.01094 0.04978 Item Value Threshold Converged? Maximum Force 0.037824 0.000450 NO RMS Force 0.008838 0.000300 NO Maximum Displacement 0.674408 0.001800 NO RMS Displacement 0.115928 0.001200 NO Predicted change in Energy=-7.603473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597783 0.157077 -0.172984 2 6 0 -3.155058 0.269934 -0.071016 3 1 0 -3.532307 1.314011 -0.032826 4 6 0 -1.734607 -1.761805 -1.688808 5 6 0 -1.181009 -1.245390 -0.559768 6 6 0 -2.648297 -0.768577 -2.379348 7 1 0 -3.027471 -1.118111 -3.376702 8 1 0 -1.045163 0.437677 0.765181 9 1 0 -0.461755 -1.744909 0.094270 10 1 0 -1.564716 -2.749733 -2.106562 11 8 0 -4.624377 -1.329618 -0.798636 12 8 0 -3.494125 -0.562781 1.000960 13 6 0 -3.762015 -0.352149 -1.396352 14 1 0 -4.518616 0.284772 -1.943189 15 6 0 -1.843294 0.549084 -2.644395 16 1 0 -2.574489 1.333773 -2.979415 17 1 0 -1.164701 0.431198 -3.485495 18 6 0 -1.216683 1.105127 -1.324214 19 1 0 -1.731645 2.110219 -1.164979 20 1 0 -0.168669 1.387604 -1.317906 21 6 0 -4.266346 -1.746650 0.482347 22 1 0 -5.289129 -2.003024 0.893850 23 1 0 -3.438582 -2.431198 0.738024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564685 0.000000 3 H 2.258434 1.110798 0.000000 4 C 2.449194 2.960219 3.928695 0.000000 5 C 1.513346 2.536130 3.515225 1.359370 0.000000 6 C 2.613131 2.581416 3.259572 1.515974 2.385615 7 H 3.732816 3.587549 4.165523 2.221447 3.370570 8 H 1.124402 2.275746 2.755116 3.366766 2.146312 9 H 2.231487 3.367609 4.336062 2.190846 1.092983 10 H 3.491326 3.973792 4.968482 1.085994 2.191541 11 O 3.429573 2.290610 2.961056 3.054499 3.452671 12 O 2.343599 1.399112 2.143017 3.430512 2.872687 13 C 2.537684 1.584898 2.165193 2.486573 2.856457 14 H 3.417776 2.316148 2.383616 3.464664 3.923630 15 C 2.514322 2.901883 3.202838 2.503032 2.829210 16 H 3.196032 3.150809 3.098418 3.457409 3.801127 17 H 3.351929 3.955526 4.278532 2.891736 3.372105 18 C 1.539275 2.454659 2.659593 2.936064 2.471959 19 H 2.194706 2.570896 2.271145 3.907297 3.453924 20 H 2.206220 3.423804 3.601514 3.536736 2.921003 21 C 3.342883 2.368076 3.189336 3.335243 3.294931 22 H 4.407971 3.263673 3.866248 4.400334 4.423084 23 H 3.304186 2.833910 3.824864 3.039923 2.861301 6 7 8 9 10 6 C 0.000000 7 H 1.122792 0.000000 8 H 3.730033 4.848217 0.000000 9 H 3.442815 4.361584 2.356728 0.000000 10 H 2.274542 2.532804 4.321623 2.658920 0.000000 11 O 2.591970 3.039945 4.287146 4.277519 3.617862 12 O 3.490596 4.437350 2.655922 3.378577 4.261698 13 C 1.542744 2.246784 3.560525 3.879878 3.328803 14 H 2.190404 2.499311 4.407212 4.972823 4.237975 15 C 1.566687 2.172116 3.503517 3.830319 3.353962 16 H 2.187556 2.524830 4.142925 4.836266 4.296107 17 H 2.205465 2.425305 4.252361 4.247857 3.489955 18 C 2.583330 3.526251 2.200109 3.271807 3.948815 19 H 3.256133 4.122256 2.644649 4.249745 4.953138 20 H 3.453162 4.323193 2.451500 3.448590 4.437170 21 C 3.429870 4.101479 3.902217 3.824333 3.873942 22 H 4.383113 4.912818 4.897430 4.899948 4.840589 23 H 3.620341 4.338684 3.736259 3.122005 3.421185 11 12 13 14 15 11 O 0.000000 12 O 2.259215 0.000000 13 C 1.434007 2.421412 0.000000 14 H 1.981777 3.230471 1.130108 0.000000 15 C 3.830244 4.153324 2.459944 2.778290 0.000000 16 H 4.006431 4.504002 2.599739 2.440040 1.123664 17 H 4.721126 5.151940 3.424060 3.694440 1.087122 18 C 4.220971 3.657198 2.933867 3.458160 1.563555 19 H 4.509388 3.865560 3.199874 3.421267 2.153666 20 H 5.244641 4.498866 3.993123 4.530922 2.295007 21 C 1.393922 1.505600 2.393427 3.173884 4.573630 22 H 1.939041 2.303869 3.209749 3.725117 5.559336 23 H 2.231796 1.887644 2.997101 3.966342 4.782027 16 17 18 19 20 16 H 0.000000 17 H 1.748788 0.000000 18 C 2.153046 2.264513 0.000000 19 H 2.146027 2.919817 1.140505 0.000000 20 H 2.924292 2.570065 1.085433 1.728714 0.000000 21 C 4.933070 5.486983 4.549367 4.900391 5.464011 22 H 5.788408 6.489607 5.582583 5.814915 6.527429 23 H 5.361065 5.585871 4.657817 5.211480 5.431613 21 22 23 21 C 0.000000 22 H 1.131878 0.000000 23 H 1.104160 1.905817 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685899 1.284154 0.109343 2 6 0 -0.444463 0.735549 -0.823156 3 1 0 -0.302204 0.976792 -1.898069 4 6 0 0.629937 -0.715163 1.522903 5 6 0 0.616396 0.643417 1.478592 6 6 0 0.769699 -1.327415 0.143123 7 1 0 0.905152 -2.441964 0.152780 8 1 0 0.679428 2.400079 0.246998 9 1 0 0.562658 1.317629 2.337174 10 1 0 0.572658 -1.340300 2.409078 11 8 0 -1.764150 -1.073261 -0.339912 12 8 0 -1.630800 1.179278 -0.228832 13 6 0 -0.404318 -0.846361 -0.734562 14 1 0 -0.379756 -1.398904 -1.720076 15 6 0 2.045205 -0.728413 -0.541560 16 1 0 2.031963 -1.041832 -1.620548 17 1 0 2.951632 -1.173534 -0.138953 18 6 0 1.994556 0.834150 -0.564660 19 1 0 1.954231 1.102158 -1.672494 20 1 0 2.862969 1.393351 -0.231018 21 6 0 -2.391710 -0.006667 0.301621 22 1 0 -3.463155 -0.199686 -0.008052 23 1 0 -2.223180 0.318559 1.343252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051848 1.1619684 1.0613275 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.3558470524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.014973 0.014255 -0.010298 Ang= -2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.764741117101E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013464740 0.006092300 0.001159566 2 6 0.021244957 0.004918184 -0.028049991 3 1 0.001523298 -0.005341391 0.016356671 4 6 0.008450556 0.014743943 0.015880396 5 6 -0.005248287 -0.015214231 -0.011986774 6 6 0.006697371 -0.005254765 -0.004098912 7 1 -0.001496003 -0.002827527 0.010548660 8 1 -0.011254795 0.001280055 -0.002809129 9 1 -0.005565947 0.000970216 -0.005380698 10 1 -0.001207077 0.006298298 0.002205276 11 8 -0.006180235 -0.023627012 -0.028326756 12 8 -0.035794203 -0.000906496 0.019022580 13 6 -0.008249156 0.008409115 0.008679180 14 1 0.006193754 -0.002690073 0.007085195 15 6 -0.008403262 0.012389003 0.009016230 16 1 0.004345791 -0.005161578 -0.002404358 17 1 0.008235438 -0.002796045 0.002294801 18 6 -0.021792936 0.014943842 -0.010429590 19 1 0.007994714 -0.009331076 0.001830923 20 1 0.006019432 -0.008272424 -0.007268566 21 6 0.011748778 0.015564372 0.017622904 22 1 0.017497852 0.011567765 0.007036509 23 1 -0.008224782 -0.015754473 -0.017984117 ------------------------------------------------------------------- Cartesian Forces: Max 0.035794203 RMS 0.011982319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025781164 RMS 0.005663429 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.75D-02 DEPred=-7.60D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0147D+00 Trust test= 8.88D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00255 0.00366 0.00560 Eigenvalues --- 0.00858 0.01779 0.02416 0.02726 0.03234 Eigenvalues --- 0.03755 0.04099 0.04381 0.04596 0.04715 Eigenvalues --- 0.05103 0.05145 0.05249 0.05521 0.05893 Eigenvalues --- 0.07113 0.07310 0.07413 0.07671 0.07869 Eigenvalues --- 0.07972 0.08467 0.08618 0.08911 0.09125 Eigenvalues --- 0.09350 0.10032 0.10704 0.11358 0.12225 Eigenvalues --- 0.12559 0.14423 0.15482 0.15965 0.16401 Eigenvalues --- 0.16512 0.18381 0.19835 0.20221 0.21781 Eigenvalues --- 0.22896 0.23979 0.27266 0.29306 0.33931 Eigenvalues --- 0.34962 0.36445 0.37156 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37266 Eigenvalues --- 0.37491 0.38864 0.41769 RFO step: Lambda=-3.55985348D-02 EMin= 2.30054241D-03 Quartic linear search produced a step of 0.39136. Iteration 1 RMS(Cart)= 0.07572948 RMS(Int)= 0.01299218 Iteration 2 RMS(Cart)= 0.01301361 RMS(Int)= 0.00627735 Iteration 3 RMS(Cart)= 0.00055110 RMS(Int)= 0.00625790 Iteration 4 RMS(Cart)= 0.00001214 RMS(Int)= 0.00625789 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00625789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95683 -0.00142 0.01105 0.00192 0.01080 2.96763 R2 2.85981 0.00144 0.02542 -0.02368 0.00039 2.86020 R3 2.12481 -0.00756 0.00838 -0.02011 -0.01173 2.11308 R4 2.90881 0.00313 -0.01363 0.03205 0.01854 2.92735 R5 2.09910 -0.00498 0.00144 -0.01429 -0.01285 2.08626 R6 2.64394 0.01516 -0.00678 0.09236 0.08117 2.72511 R7 2.99502 0.00149 0.00030 -0.01776 -0.01894 2.97608 R8 2.56884 -0.02578 0.02643 -0.14783 -0.12273 2.44610 R9 2.86478 -0.00923 0.01549 0.00846 0.02413 2.88891 R10 2.05223 -0.00677 0.00737 -0.01214 -0.00477 2.04746 R11 2.06544 -0.00733 0.01693 -0.01536 0.00157 2.06701 R12 2.12177 -0.00798 -0.00674 -0.02100 -0.02774 2.09403 R13 2.91536 -0.00016 0.00047 -0.00196 0.00070 2.91606 R14 2.96061 0.00061 -0.01444 -0.00265 -0.01633 2.94428 R15 2.70988 0.00336 0.01647 0.04657 0.06900 2.77888 R16 2.63413 0.00884 0.02408 0.01402 0.03825 2.67238 R17 2.84517 -0.00617 -0.04759 -0.06014 -0.10786 2.73731 R18 2.13559 -0.00909 -0.00422 -0.02153 -0.02574 2.10985 R19 2.12342 -0.00572 -0.00481 -0.01665 -0.02147 2.10195 R20 2.05436 0.00367 0.00361 0.01137 0.01497 2.06934 R21 2.95469 -0.01319 0.00914 -0.03709 -0.02665 2.92804 R22 2.15524 -0.01158 -0.00182 -0.03196 -0.03378 2.12146 R23 2.05117 0.00362 0.00483 0.01118 0.01600 2.06717 R24 2.13894 -0.01587 0.01499 -0.04657 -0.03158 2.10736 R25 2.08656 -0.00056 0.01109 -0.00202 0.00907 2.09563 A1 1.93649 -0.00307 -0.03618 -0.01277 -0.04930 1.88718 A2 2.00069 -0.00348 -0.00440 -0.03168 -0.03588 1.96482 A3 1.82423 0.00390 -0.00917 0.01468 0.00568 1.82991 A4 1.88511 0.00205 0.00890 0.00710 0.01129 1.89641 A5 1.88751 -0.00169 0.02321 0.00129 0.02380 1.91131 A6 1.92692 0.00235 0.02225 0.02330 0.04479 1.97171 A7 1.99111 -0.00050 0.01580 -0.01110 -0.00071 1.99040 A8 1.82162 0.00294 -0.04041 0.05021 0.01239 1.83401 A9 1.87375 -0.00072 0.00737 0.00688 0.01677 1.89052 A10 2.03843 -0.00423 -0.03528 -0.05287 -0.09129 1.94715 A11 1.84172 0.00555 0.02236 0.04389 0.06457 1.90629 A12 1.89050 -0.00321 0.04093 -0.03685 0.00132 1.89182 A13 1.95507 0.00533 0.00733 0.02773 0.03532 1.99038 A14 2.21602 -0.00226 0.01111 -0.01127 -0.00034 2.21567 A15 2.11189 -0.00308 -0.01848 -0.01617 -0.03481 2.07708 A16 2.04000 0.00037 0.00305 -0.00019 0.00177 2.04177 A17 2.03961 0.00242 -0.01049 0.00988 -0.00016 2.03945 A18 2.20357 -0.00279 0.00759 -0.00966 -0.00161 2.20196 A19 1.98690 0.00056 -0.00503 -0.00117 -0.00847 1.97842 A20 1.89833 -0.00052 -0.02616 -0.00155 -0.02684 1.87149 A21 1.89485 -0.00217 0.00978 -0.00991 -0.00211 1.89274 A22 1.98912 -0.00265 0.00780 -0.02164 -0.01573 1.97339 A23 1.85988 0.00082 0.03761 0.01010 0.04805 1.90793 A24 1.82524 0.00431 -0.02047 0.02725 0.00751 1.83275 A25 2.01807 -0.00983 -0.03397 -0.06482 -0.10320 1.91487 A26 1.90538 -0.00319 -0.03804 -0.00322 -0.04414 1.86124 A27 1.94154 -0.00463 0.01723 -0.02995 -0.01645 1.92509 A28 1.72065 0.00684 -0.02069 0.05237 0.03580 1.75645 A29 2.02618 -0.00034 -0.03974 0.00236 -0.03606 1.99012 A30 2.11265 -0.00184 -0.00959 -0.03185 -0.04521 2.06744 A31 1.90406 0.00390 0.04287 0.01153 0.05567 1.95973 A32 1.75508 -0.00386 -0.00042 -0.00076 -0.00065 1.75443 A33 1.87907 -0.00016 0.03849 0.00236 0.03992 1.91899 A34 1.93952 0.00077 -0.04863 0.00609 -0.04321 1.89631 A35 1.94140 0.00074 0.02347 -0.01499 0.00887 1.95027 A36 1.82476 0.00077 0.00315 0.01201 0.01780 1.84256 A37 1.83815 0.00250 -0.01346 0.03717 0.02065 1.85880 A38 2.02826 -0.00423 0.00248 -0.03584 -0.03533 1.99293 A39 1.88939 -0.00142 0.00146 -0.00482 -0.00508 1.88432 A40 1.90347 0.00016 0.04574 -0.00132 0.04399 1.94746 A41 1.97685 0.00198 -0.03823 0.00628 -0.03473 1.94213 A42 1.82383 0.00369 0.00555 0.03260 0.03622 1.86005 A43 2.07648 -0.00493 -0.00038 -0.04719 -0.05118 2.02530 A44 1.77808 0.00129 -0.00066 0.02223 0.02459 1.80266 A45 1.78548 0.00848 0.04444 0.05054 0.10073 1.88621 A46 1.74139 0.00543 0.08222 0.02043 0.12467 1.86606 A47 2.20289 -0.01635 -0.09385 -0.11931 -0.22945 1.97344 A48 2.11336 -0.01752 -0.12420 -0.12176 -0.25253 1.86083 A49 1.59402 0.01745 0.06255 0.16332 0.25617 1.85019 A50 2.04071 -0.00023 -0.01759 -0.00798 -0.02047 2.02024 D1 -2.89823 -0.00604 -0.06017 -0.07354 -0.13359 -3.03182 D2 1.14003 -0.00251 0.01102 -0.03664 -0.02634 1.11369 D3 -0.86422 0.00006 -0.02075 -0.02114 -0.04121 -0.90543 D4 1.24400 -0.00373 -0.03765 -0.04919 -0.08778 1.15623 D5 -1.00092 -0.00021 0.03354 -0.01229 0.01948 -0.98145 D6 -3.00517 0.00237 0.00177 0.00321 0.00461 -3.00056 D7 -0.86774 -0.00733 -0.05649 -0.06998 -0.12615 -0.99389 D8 -3.11267 -0.00380 0.01471 -0.03308 -0.01890 -3.13156 D9 1.16627 -0.00123 -0.01707 -0.01758 -0.03377 1.13251 D10 0.94856 0.00299 0.01644 0.01653 0.03168 0.98024 D11 -2.19563 0.00255 0.00413 0.02665 0.02947 -2.16617 D12 -3.12810 -0.00208 -0.00914 -0.02745 -0.03730 3.11778 D13 0.01089 -0.00252 -0.02145 -0.01732 -0.03951 -0.02862 D14 -1.04253 0.00092 0.03242 0.00502 0.03824 -1.00429 D15 2.09646 0.00048 0.02011 0.01515 0.03603 2.13249 D16 -1.12461 -0.00070 0.00552 0.00377 0.01020 -1.11440 D17 0.84992 0.00298 0.03352 0.03885 0.07402 0.92394 D18 2.81654 0.00576 0.04290 0.06868 0.11078 2.92732 D19 0.93958 -0.00304 -0.02942 -0.00283 -0.03269 0.90688 D20 2.91411 0.00064 -0.00142 0.03226 0.03112 2.94523 D21 -1.40246 0.00342 0.00796 0.06209 0.06788 -1.33458 D22 2.99858 -0.00024 0.00388 0.01978 0.02453 3.02311 D23 -1.31007 0.00344 0.03187 0.05486 0.08834 -1.22173 D24 0.65654 0.00621 0.04126 0.08469 0.12511 0.78165 D25 -1.96309 0.00384 -0.02598 0.04586 0.02542 -1.93766 D26 2.10420 0.00505 0.02318 0.05615 0.07593 2.18014 D27 0.02933 0.00305 -0.01635 0.06186 0.05122 0.08056 D28 -0.06772 0.00144 0.01464 0.02084 0.03564 -0.03208 D29 2.16962 0.00114 -0.00041 0.00038 -0.00432 2.16530 D30 -2.25867 0.00038 -0.02901 0.02924 0.00282 -2.25585 D31 2.06229 0.00349 0.04697 0.03526 0.08284 2.14513 D32 -1.98355 0.00319 0.03193 0.01479 0.04288 -1.94067 D33 -0.12866 0.00242 0.00332 0.04365 0.05002 -0.07864 D34 -2.02551 -0.00009 0.03867 -0.02305 0.01229 -2.01322 D35 0.21184 -0.00038 0.02363 -0.04351 -0.02767 0.18417 D36 2.06673 -0.00115 -0.00498 -0.01465 -0.02053 2.04620 D37 0.03899 -0.00096 -0.00723 -0.00871 -0.01699 0.02200 D38 -3.09972 -0.00048 0.00604 -0.01995 -0.01455 -3.11427 D39 -3.12459 -0.00105 -0.01085 0.00635 -0.00542 -3.13001 D40 0.01989 -0.00057 0.00242 -0.00489 -0.00298 0.01690 D41 3.02327 0.00056 0.02097 0.02265 0.04275 3.06602 D42 -1.02139 -0.00301 0.00413 -0.00863 -0.00537 -1.02676 D43 0.95500 0.00067 -0.02888 0.01747 -0.01114 0.94386 D44 -0.09783 0.00064 0.02410 0.00859 0.03177 -0.06606 D45 2.14070 -0.00293 0.00726 -0.02269 -0.01634 2.12436 D46 -2.16610 0.00075 -0.02576 0.00340 -0.02211 -2.18821 D47 1.00766 -0.00097 -0.00574 -0.03019 -0.03546 0.97220 D48 -0.99762 -0.00509 0.01454 -0.05386 -0.03919 -1.03681 D49 -3.01814 -0.00190 -0.01369 -0.04097 -0.05238 -3.07052 D50 -3.03825 -0.00273 -0.02908 -0.04998 -0.07930 -3.11755 D51 1.23965 -0.00685 -0.00879 -0.07364 -0.08303 1.15662 D52 -0.78086 -0.00366 -0.03703 -0.06075 -0.09622 -0.87709 D53 -1.01411 -0.00041 0.00774 -0.03182 -0.02468 -1.03879 D54 -3.01940 -0.00453 0.02802 -0.05549 -0.02841 -3.04781 D55 1.24328 -0.00134 -0.00021 -0.04259 -0.04160 1.20168 D56 -2.96316 -0.00234 0.00377 -0.02582 -0.02374 -2.98691 D57 1.33148 -0.00356 0.00005 -0.04463 -0.04375 1.28773 D58 -0.95763 0.00096 0.01817 0.01207 0.03089 -0.92674 D59 1.17314 -0.00225 -0.01509 -0.02473 -0.04173 1.13141 D60 -0.81540 -0.00347 -0.01881 -0.04354 -0.06174 -0.87714 D61 -3.10451 0.00105 -0.00069 0.01316 0.01290 -3.09161 D62 -0.93897 -0.00176 -0.03255 -0.01845 -0.05174 -0.99071 D63 -2.92751 -0.00298 -0.03626 -0.03726 -0.07175 -2.99926 D64 1.06656 0.00153 -0.01815 0.01944 0.00289 1.06945 D65 -0.42016 0.00080 -0.01004 0.02593 0.02507 -0.39509 D66 1.69580 -0.00073 -0.01023 0.01180 0.00730 1.70311 D67 -2.49230 0.00019 0.03956 0.00818 0.05266 -2.43964 D68 0.45064 0.00189 0.01571 0.01008 0.02629 0.47694 D69 2.63260 -0.01196 -0.08193 -0.09590 -0.15837 2.47423 D70 -1.31043 -0.02138 -0.09482 -0.19735 -0.25498 -1.56541 D71 -0.26817 -0.00436 -0.00010 -0.05929 -0.06593 -0.33410 D72 -2.17990 -0.00943 -0.11119 -0.06684 -0.15495 -2.33485 D73 1.95861 -0.01462 -0.08290 -0.12583 -0.17223 1.78639 D74 0.00320 0.00054 0.00840 0.00483 0.01338 0.01658 D75 -2.02372 -0.00083 -0.04631 -0.00760 -0.05399 -2.07771 D76 2.29222 -0.00254 -0.04919 -0.03438 -0.08247 2.20975 D77 2.03397 0.00215 0.05716 0.02132 0.07844 2.11242 D78 0.00706 0.00077 0.00246 0.00888 0.01107 0.01813 D79 -1.96019 -0.00094 -0.00043 -0.01789 -0.01741 -1.97760 D80 -2.23924 0.00252 0.05331 0.04203 0.09482 -2.14443 D81 2.01703 0.00114 -0.00139 0.02959 0.02744 2.04447 D82 0.04978 -0.00057 -0.00428 0.00281 -0.00104 0.04874 Item Value Threshold Converged? Maximum Force 0.025781 0.000450 NO RMS Force 0.005663 0.000300 NO Maximum Displacement 0.600459 0.001800 NO RMS Displacement 0.080089 0.001200 NO Predicted change in Energy=-3.311248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605490 0.190476 -0.179919 2 6 0 -3.171072 0.265967 -0.082913 3 1 0 -3.563648 1.286696 0.068111 4 6 0 -1.743437 -1.721640 -1.618369 5 6 0 -1.223884 -1.229264 -0.539871 6 6 0 -2.649773 -0.749114 -2.373221 7 1 0 -3.027395 -1.155163 -3.332616 8 1 0 -1.102210 0.463574 0.780539 9 1 0 -0.530847 -1.740636 0.134389 10 1 0 -1.590699 -2.716494 -2.019423 11 8 0 -4.651249 -1.379979 -0.855937 12 8 0 -3.521513 -0.604108 1.012402 13 6 0 -3.778483 -0.332553 -1.406942 14 1 0 -4.534898 0.325566 -1.898118 15 6 0 -1.849426 0.559368 -2.646777 16 1 0 -2.528572 1.342252 -3.050602 17 1 0 -1.120576 0.364607 -3.440485 18 6 0 -1.234032 1.137960 -1.347809 19 1 0 -1.680120 2.158789 -1.209213 20 1 0 -0.158290 1.334933 -1.372343 21 6 0 -4.202704 -1.744496 0.434720 22 1 0 -5.111594 -1.921489 1.056162 23 1 0 -3.460924 -2.568718 0.420275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570400 0.000000 3 H 2.257787 1.103999 0.000000 4 C 2.396738 2.889004 3.899675 0.000000 5 C 1.513555 2.497212 3.489154 1.294422 0.000000 6 C 2.604598 2.558838 3.307535 1.528743 2.371683 7 H 3.711072 3.549764 4.220804 2.215420 3.325293 8 H 1.118192 2.250509 2.691424 3.307732 2.150345 9 H 2.232227 3.323321 4.285675 2.131407 1.093813 10 H 3.440126 3.891365 4.927054 1.083471 2.129668 11 O 3.492847 2.344702 3.024549 3.025460 3.445207 12 O 2.392517 1.442065 2.113907 3.366212 2.842441 13 C 2.549714 1.574874 2.200887 2.472989 2.842865 14 H 3.398806 2.271242 2.394400 3.472976 3.901941 15 C 2.506188 2.899351 3.292139 2.504367 2.833648 16 H 3.227923 3.221548 3.286463 3.472054 3.823438 17 H 3.301023 3.935423 4.373682 2.839100 3.311293 18 C 1.549088 2.472338 2.730213 2.917192 2.501323 19 H 2.222448 2.659750 2.437166 3.902454 3.483543 20 H 2.196826 3.447053 3.697796 3.451935 2.898897 21 C 3.296576 2.318225 3.119443 3.203699 3.176265 22 H 4.275635 3.138165 3.696598 4.305524 4.259201 23 H 3.378760 2.893553 3.872828 2.797029 2.778555 6 7 8 9 10 6 C 0.000000 7 H 1.108112 0.000000 8 H 3.716419 4.821275 0.000000 9 H 3.429442 4.312268 2.366961 0.000000 10 H 2.262166 2.495260 4.265119 2.591234 0.000000 11 O 2.589604 2.970082 4.321160 4.253061 3.536515 12 O 3.499057 4.407606 2.654569 3.317632 4.169194 13 C 1.543115 2.224644 3.547017 3.860769 3.293130 14 H 2.221340 2.553998 4.356328 4.942944 4.235227 15 C 1.558048 2.190343 3.509132 3.842337 3.345412 16 H 2.201669 2.562311 4.181414 4.862023 4.291428 17 H 2.172066 2.440757 4.222223 4.190411 3.425437 18 C 2.572322 3.523354 2.236523 3.313260 3.928752 19 H 3.278879 4.160081 2.677097 4.281543 4.942957 20 H 3.398896 4.274928 2.507020 3.445020 4.345638 21 C 3.359600 3.990173 3.822071 3.684120 3.713511 22 H 4.381289 4.918589 4.673292 4.676069 4.742147 23 H 3.431115 4.033643 3.858513 3.058235 3.077614 11 12 13 14 15 11 O 0.000000 12 O 2.317103 0.000000 13 C 1.470520 2.448061 0.000000 14 H 2.002139 3.219063 1.116484 0.000000 15 C 3.849466 4.187976 2.460483 2.797662 0.000000 16 H 4.090581 4.613269 2.658734 2.527294 1.112305 17 H 4.710533 5.150835 3.418449 3.746734 1.095046 18 C 4.273094 3.719941 2.939411 3.443623 1.549451 19 H 4.634145 3.994985 3.263283 3.461944 2.157176 20 H 5.274856 4.556112 3.985913 4.522163 2.255133 21 C 1.414164 1.448524 2.359081 3.136501 4.510136 22 H 2.039920 2.065373 3.220060 3.756275 5.523419 23 H 2.111562 2.052798 2.905168 3.860731 4.667832 16 17 18 19 20 16 H 0.000000 17 H 1.757911 0.000000 18 C 2.148738 2.233884 0.000000 19 H 2.185708 2.917320 1.122629 0.000000 20 H 2.904280 2.478858 1.093902 1.738194 0.000000 21 C 4.947544 5.381917 4.505438 4.929663 5.394964 22 H 5.847180 6.432285 5.493159 5.792721 6.406024 23 H 5.311493 5.383966 4.671684 5.308090 5.418428 21 22 23 21 C 0.000000 22 H 1.115168 0.000000 23 H 1.108958 1.883606 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713099 1.286472 0.077088 2 6 0 -0.423146 0.714568 -0.843796 3 1 0 -0.338496 1.016032 -1.902459 4 6 0 0.564455 -0.621910 1.519425 5 6 0 0.560185 0.670708 1.451243 6 6 0 0.757613 -1.316047 0.171123 7 1 0 0.835697 -2.418458 0.251778 8 1 0 0.665774 2.399233 0.176473 9 1 0 0.461121 1.361162 2.293790 10 1 0 0.457025 -1.227394 2.411477 11 8 0 -1.776431 -1.129615 -0.328788 12 8 0 -1.653849 1.183101 -0.256088 13 6 0 -0.393604 -0.857129 -0.748276 14 1 0 -0.375662 -1.372463 -1.738551 15 6 0 2.051296 -0.754853 -0.491416 16 1 0 2.131173 -1.121516 -1.538507 17 1 0 2.920130 -1.167852 0.031732 18 6 0 2.032435 0.792627 -0.567229 19 1 0 2.085779 1.060554 -1.656112 20 1 0 2.899141 1.304993 -0.139534 21 6 0 -2.322915 0.019433 0.288385 22 1 0 -3.388686 0.084709 -0.033284 23 1 0 -2.147265 0.049888 1.382920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0182065 1.1706596 1.0663051 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0079199903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.011789 0.007726 0.002483 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.100767342075 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001254904 0.009955260 0.003886702 2 6 0.019875945 -0.000917229 -0.008212198 3 1 0.001194354 -0.003710975 0.010042085 4 6 -0.026890772 -0.019274658 -0.060599426 5 6 0.034084227 0.018923725 0.055949961 6 6 0.000860439 -0.005257718 0.005413132 7 1 -0.001561441 -0.002268382 0.003391366 8 1 -0.006472939 0.003651029 -0.004178549 9 1 -0.003217893 0.001628183 -0.001921046 10 1 -0.001348991 0.001350931 -0.001097014 11 8 0.009178036 0.003501513 -0.018038365 12 8 -0.012053837 0.009106537 -0.010506772 13 6 -0.017449718 -0.000450434 0.017732476 14 1 0.004413774 -0.001692741 0.001021501 15 6 -0.002472199 0.005676928 -0.000692450 16 1 0.000338086 -0.003913583 -0.002841484 17 1 0.005800843 0.000116096 0.001373691 18 6 -0.008997219 0.003427317 -0.000487254 19 1 0.003500833 -0.006386098 0.004253965 20 1 0.002876320 -0.005543340 -0.004812942 21 6 -0.000672067 -0.008918445 0.018226519 22 1 0.005220089 -0.000248250 -0.004737515 23 1 -0.004950965 0.001244334 -0.003166384 ------------------------------------------------------------------- Cartesian Forces: Max 0.060599426 RMS 0.013464120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054904816 RMS 0.005540536 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.43D-02 DEPred=-3.31D-02 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 4.0363D+00 2.4551D+00 Trust test= 7.34D-01 RLast= 8.18D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00256 0.00389 0.00560 Eigenvalues --- 0.00811 0.01692 0.02538 0.02696 0.03378 Eigenvalues --- 0.03860 0.04229 0.04438 0.04556 0.04782 Eigenvalues --- 0.04927 0.05036 0.05262 0.06288 0.06519 Eigenvalues --- 0.06911 0.07380 0.07406 0.07651 0.07879 Eigenvalues --- 0.07953 0.08256 0.08648 0.09173 0.09289 Eigenvalues --- 0.09728 0.09994 0.11293 0.11520 0.12228 Eigenvalues --- 0.12368 0.14229 0.15788 0.15976 0.16353 Eigenvalues --- 0.18414 0.18630 0.19941 0.21680 0.21965 Eigenvalues --- 0.22908 0.24327 0.27440 0.29439 0.34308 Eigenvalues --- 0.35237 0.36296 0.37147 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37262 Eigenvalues --- 0.37492 0.38876 0.46998 RFO step: Lambda=-2.41393520D-02 EMin= 2.30061216D-03 Quartic linear search produced a step of -0.02386. Iteration 1 RMS(Cart)= 0.04508351 RMS(Int)= 0.00129866 Iteration 2 RMS(Cart)= 0.00151387 RMS(Int)= 0.00045798 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00045798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96763 -0.00251 -0.00026 -0.01260 -0.01272 2.95490 R2 2.86020 -0.00029 -0.00001 -0.04768 -0.04769 2.81252 R3 2.11308 -0.00561 0.00028 -0.02233 -0.02205 2.09103 R4 2.92735 -0.00359 -0.00044 -0.00854 -0.00860 2.91875 R5 2.08626 -0.00248 0.00031 -0.01135 -0.01104 2.07521 R6 2.72511 -0.00363 -0.00194 0.01046 0.00866 2.73376 R7 2.97608 0.00341 0.00045 -0.03413 -0.03358 2.94250 R8 2.44610 0.05490 0.00293 0.18187 0.18442 2.63052 R9 2.88891 -0.01257 -0.00058 -0.05729 -0.05818 2.83073 R10 2.04746 -0.00102 0.00011 -0.01353 -0.01342 2.03405 R11 2.06701 -0.00398 -0.00004 -0.02079 -0.02082 2.04618 R12 2.09403 -0.00157 0.00066 -0.01354 -0.01288 2.08115 R13 2.91606 0.00323 -0.00002 0.00209 0.00186 2.91793 R14 2.94428 0.00370 0.00039 0.00260 0.00295 2.94723 R15 2.77888 -0.01095 -0.00165 -0.04303 -0.04469 2.73419 R16 2.67238 0.00584 -0.00091 0.00433 0.00317 2.67555 R17 2.73731 0.00417 0.00257 -0.02807 -0.02559 2.71172 R18 2.10985 -0.00444 0.00061 -0.02162 -0.02100 2.08885 R19 2.10195 -0.00193 0.00051 -0.01078 -0.01027 2.09168 R20 2.06934 0.00284 -0.00036 0.01073 0.01037 2.07971 R21 2.92804 0.00191 0.00064 -0.02369 -0.02258 2.90545 R22 2.12146 -0.00667 0.00081 -0.02882 -0.02801 2.09345 R23 2.06717 0.00194 -0.00038 0.00864 0.00826 2.07543 R24 2.10736 -0.00686 0.00075 -0.03623 -0.03547 2.07189 R25 2.09563 -0.00420 -0.00022 -0.00999 -0.01021 2.08542 A1 1.88718 0.00235 0.00118 -0.00467 -0.00288 1.88430 A2 1.96482 0.00063 0.00086 -0.02012 -0.01921 1.94560 A3 1.82991 -0.00318 -0.00014 0.01549 0.01455 1.84446 A4 1.89641 -0.00202 -0.00027 0.00993 0.00941 1.90581 A5 1.91131 -0.00057 -0.00057 -0.01715 -0.01747 1.89384 A6 1.97171 0.00282 -0.00107 0.01522 0.01451 1.98622 A7 1.99040 -0.00284 0.00002 -0.00919 -0.00981 1.98059 A8 1.83401 0.00516 -0.00030 0.06003 0.06084 1.89484 A9 1.89052 0.00466 -0.00040 0.03136 0.03072 1.92124 A10 1.94715 -0.00200 0.00218 -0.07399 -0.07144 1.87570 A11 1.90629 0.00058 -0.00154 0.03666 0.03384 1.94013 A12 1.89182 -0.00554 -0.00003 -0.04526 -0.04665 1.84517 A13 1.99038 -0.00439 -0.00084 -0.00839 -0.00971 1.98068 A14 2.21567 0.00420 0.00001 0.01185 0.01203 2.22770 A15 2.07708 0.00020 0.00083 -0.00330 -0.00230 2.07478 A16 2.04177 -0.00729 -0.00004 -0.03422 -0.03443 2.00734 A17 2.03945 0.00355 0.00000 0.02334 0.02335 2.06279 A18 2.20196 0.00375 0.00004 0.01097 0.01102 2.21298 A19 1.97842 -0.00501 0.00020 -0.02313 -0.02281 1.95562 A20 1.87149 0.00480 0.00064 0.01384 0.01435 1.88585 A21 1.89274 0.00136 0.00005 -0.01629 -0.01658 1.87616 A22 1.97339 0.00087 0.00038 -0.01578 -0.01559 1.95780 A23 1.90793 0.00258 -0.00115 0.02573 0.02472 1.93265 A24 1.83275 -0.00454 -0.00018 0.01806 0.01803 1.85078 A25 1.91487 0.00171 0.00246 -0.02812 -0.02647 1.88840 A26 1.86124 0.00541 0.00105 0.01804 0.01835 1.87958 A27 1.92509 0.00093 0.00039 -0.00823 -0.00779 1.91730 A28 1.75645 0.00533 -0.00085 0.06184 0.06137 1.81782 A29 1.99012 -0.00092 0.00086 -0.00700 -0.00640 1.98372 A30 2.06744 -0.00373 0.00108 -0.05523 -0.05417 2.01327 A31 1.95973 -0.00149 -0.00133 0.00945 0.00829 1.96802 A32 1.75443 0.00023 0.00002 0.00201 0.00136 1.75579 A33 1.91899 -0.00230 -0.00095 0.00426 0.00322 1.92221 A34 1.89631 0.00139 0.00103 0.00202 0.00250 1.89881 A35 1.95027 0.00155 -0.00021 -0.00337 -0.00400 1.94627 A36 1.84256 0.00048 -0.00042 0.00831 0.00819 1.85075 A37 1.85880 -0.00001 -0.00049 0.03162 0.03119 1.88999 A38 1.99293 -0.00134 0.00084 -0.04046 -0.03947 1.95346 A39 1.88432 0.00463 0.00012 0.02204 0.02220 1.90652 A40 1.94746 -0.00432 -0.00105 -0.01173 -0.01361 1.93385 A41 1.94213 -0.00006 0.00083 -0.01065 -0.01011 1.93201 A42 1.86005 -0.00021 -0.00086 0.03320 0.03224 1.89229 A43 2.02530 -0.00295 0.00122 -0.05597 -0.05446 1.97084 A44 1.80266 0.00236 -0.00059 0.02437 0.02437 1.82704 A45 1.88621 -0.00612 -0.00240 0.00388 0.00079 1.88699 A46 1.86606 -0.00046 -0.00297 0.01842 0.01526 1.88132 A47 1.97344 -0.00134 0.00547 -0.08076 -0.07520 1.89824 A48 1.86083 0.00376 0.00602 -0.04260 -0.03634 1.82450 A49 1.85019 0.00458 -0.00611 0.10279 0.09683 1.94701 A50 2.02024 -0.00057 0.00049 0.00031 0.00013 2.02037 D1 -3.03182 -0.00468 0.00319 -0.09728 -0.09363 -3.12546 D2 1.11369 -0.00408 0.00063 -0.04127 -0.04020 1.07349 D3 -0.90543 -0.00242 0.00098 -0.03349 -0.03316 -0.93858 D4 1.15623 -0.00413 0.00209 -0.09410 -0.09169 1.06454 D5 -0.98145 -0.00353 -0.00046 -0.03809 -0.03826 -1.01970 D6 -3.00056 -0.00186 -0.00011 -0.03031 -0.03121 -3.03177 D7 -0.99389 -0.00584 0.00301 -0.11140 -0.10782 -1.10171 D8 -3.13156 -0.00524 0.00045 -0.05539 -0.05439 3.09724 D9 1.13251 -0.00358 0.00081 -0.04761 -0.04734 1.08517 D10 0.98024 -0.00250 -0.00076 -0.00146 -0.00220 0.97803 D11 -2.16617 -0.00135 -0.00070 0.01576 0.01498 -2.15119 D12 3.11778 -0.00152 0.00089 -0.02276 -0.02167 3.09612 D13 -0.02862 -0.00038 0.00094 -0.00555 -0.00448 -0.03311 D14 -1.00429 0.00029 -0.00091 -0.00843 -0.00888 -1.01317 D15 2.13249 0.00143 -0.00086 0.00879 0.00830 2.14079 D16 -1.11440 0.00299 -0.00024 0.03686 0.03685 -1.07755 D17 0.92394 0.00311 -0.00177 0.08392 0.08204 1.00598 D18 2.92732 0.00336 -0.00264 0.10034 0.09765 3.02497 D19 0.90688 0.00380 0.00078 0.03154 0.03280 0.93969 D20 2.94523 0.00392 -0.00074 0.07860 0.07799 3.02322 D21 -1.33458 0.00416 -0.00162 0.09502 0.09360 -1.24098 D22 3.02311 0.00270 -0.00059 0.04225 0.04199 3.06510 D23 -1.22173 0.00282 -0.00211 0.08932 0.08718 -1.13455 D24 0.78165 0.00307 -0.00298 0.10574 0.10279 0.88444 D25 -1.93766 0.00045 -0.00061 0.03173 0.03126 -1.90640 D26 2.18014 0.00172 -0.00181 0.04728 0.04787 2.22801 D27 0.08056 0.00585 -0.00122 0.07693 0.07401 0.15456 D28 -0.03208 0.00131 -0.00085 0.02143 0.02055 -0.01154 D29 2.16530 0.00054 0.00010 -0.01106 -0.01100 2.15430 D30 -2.25585 0.00329 -0.00007 0.02118 0.02094 -2.23491 D31 2.14513 0.00122 -0.00198 0.05418 0.05311 2.19824 D32 -1.94067 0.00045 -0.00102 0.02169 0.02156 -1.91911 D33 -0.07864 0.00319 -0.00119 0.05393 0.05350 -0.02513 D34 -2.01322 -0.00429 -0.00029 -0.04174 -0.04156 -2.05478 D35 0.18417 -0.00505 0.00066 -0.07424 -0.07311 0.11105 D36 2.04620 -0.00231 0.00049 -0.04199 -0.04117 2.00503 D37 0.02200 -0.00010 0.00041 -0.00603 -0.00560 0.01640 D38 -3.11427 -0.00136 0.00035 -0.02507 -0.02453 -3.13880 D39 -3.13001 0.00086 0.00013 0.01179 0.01194 -3.11807 D40 0.01690 -0.00040 0.00007 -0.00725 -0.00700 0.00991 D41 3.06602 0.00096 -0.00102 0.03084 0.02993 3.09594 D42 -1.02676 0.00224 0.00013 0.00497 0.00501 -1.02174 D43 0.94386 0.00001 0.00027 0.02491 0.02488 0.96874 D44 -0.06606 0.00005 -0.00076 0.01446 0.01397 -0.05209 D45 2.12436 0.00133 0.00039 -0.01142 -0.01094 2.11341 D46 -2.18821 -0.00090 0.00053 0.00852 0.00892 -2.17929 D47 0.97220 0.00362 0.00085 -0.00201 -0.00090 0.97130 D48 -1.03681 -0.00165 0.00093 -0.04047 -0.03928 -1.07609 D49 -3.07052 0.00197 0.00125 -0.01060 -0.00927 -3.07978 D50 -3.11755 0.00136 0.00189 -0.03227 -0.03014 3.13549 D51 1.15662 -0.00391 0.00198 -0.07073 -0.06852 1.08810 D52 -0.87709 -0.00030 0.00230 -0.04086 -0.03851 -0.91559 D53 -1.03879 0.00208 0.00059 0.00191 0.00285 -1.03595 D54 -3.04781 -0.00319 0.00068 -0.03655 -0.03553 -3.08334 D55 1.20168 0.00042 0.00099 -0.00668 -0.00552 1.19616 D56 -2.98691 -0.00560 0.00057 -0.07371 -0.07311 -3.06001 D57 1.28773 -0.00571 0.00104 -0.08707 -0.08610 1.20163 D58 -0.92674 -0.00614 -0.00074 -0.03372 -0.03451 -0.96126 D59 1.13141 -0.00193 0.00100 -0.05097 -0.04968 1.08173 D60 -0.87714 -0.00204 0.00147 -0.06433 -0.06267 -0.93981 D61 -3.09161 -0.00247 -0.00031 -0.01098 -0.01108 -3.10269 D62 -0.99071 -0.00171 0.00123 -0.05632 -0.05546 -1.04617 D63 -2.99926 -0.00182 0.00171 -0.06968 -0.06845 -3.06771 D64 1.06945 -0.00225 -0.00007 -0.01633 -0.01686 1.05259 D65 -0.39509 0.00275 -0.00060 0.05309 0.05349 -0.34160 D66 1.70311 0.00586 -0.00017 0.05886 0.05785 1.76096 D67 -2.43964 0.00203 -0.00126 0.04105 0.03996 -2.39968 D68 0.47694 -0.00194 -0.00063 -0.01951 -0.02055 0.45639 D69 2.47423 -0.00077 0.00378 -0.05779 -0.05472 2.41951 D70 -1.56541 -0.00286 0.00608 -0.10169 -0.09513 -1.66054 D71 -0.33410 -0.00201 0.00157 -0.04448 -0.04256 -0.37667 D72 -2.33485 -0.00041 0.00370 -0.04649 -0.04272 -2.37756 D73 1.78639 -0.00432 0.00411 -0.08035 -0.07662 1.70977 D74 0.01658 -0.00020 -0.00032 0.00281 0.00257 0.01915 D75 -2.07771 0.00254 0.00129 -0.01320 -0.01220 -2.08991 D76 2.20975 0.00137 0.00197 -0.03505 -0.03271 2.17703 D77 2.11242 -0.00213 -0.00187 0.02608 0.02433 2.13675 D78 0.01813 0.00061 -0.00026 0.01007 0.00956 0.02769 D79 -1.97760 -0.00056 0.00042 -0.01178 -0.01095 -1.98855 D80 -2.14443 -0.00228 -0.00226 0.03442 0.03189 -2.11254 D81 2.04447 0.00046 -0.00065 0.01841 0.01712 2.06158 D82 0.04874 -0.00071 0.00002 -0.00345 -0.00340 0.04534 Item Value Threshold Converged? Maximum Force 0.054905 0.000450 NO RMS Force 0.005541 0.000300 NO Maximum Displacement 0.180332 0.001800 NO RMS Displacement 0.045037 0.001200 NO Predicted change in Energy=-1.566605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596157 0.226890 -0.169505 2 6 0 -3.156332 0.261725 -0.071022 3 1 0 -3.558708 1.259663 0.148426 4 6 0 -1.762041 -1.699234 -1.641657 5 6 0 -1.187544 -1.167780 -0.490480 6 6 0 -2.671861 -0.743501 -2.350652 7 1 0 -3.076734 -1.171279 -3.281211 8 1 0 -1.123204 0.534633 0.782340 9 1 0 -0.499294 -1.666390 0.180446 10 1 0 -1.626401 -2.686532 -2.048374 11 8 0 -4.630564 -1.402133 -0.894432 12 8 0 -3.570037 -0.618483 0.999897 13 6 0 -3.787074 -0.326023 -1.367669 14 1 0 -4.541730 0.334407 -1.832612 15 6 0 -1.853094 0.550132 -2.648155 16 1 0 -2.508141 1.320601 -3.098098 17 1 0 -1.089357 0.319830 -3.406338 18 6 0 -1.233188 1.132117 -1.367173 19 1 0 -1.629387 2.156209 -1.220564 20 1 0 -0.145068 1.262341 -1.439533 21 6 0 -4.200049 -1.762493 0.405336 22 1 0 -5.092705 -1.934601 1.018221 23 1 0 -3.502170 -2.613565 0.324848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563668 0.000000 3 H 2.240381 1.098155 0.000000 4 C 2.429959 2.873378 3.897112 0.000000 5 C 1.488320 2.468919 3.452985 1.392012 0.000000 6 C 2.618434 2.538091 3.323335 1.497956 2.417322 7 H 3.718830 3.516412 4.231334 2.166863 3.370049 8 H 1.106526 2.221782 2.619007 3.357683 2.126599 9 H 2.215870 3.292524 4.233535 2.217130 1.082793 10 H 3.466856 3.865596 4.912453 1.076371 2.219512 11 O 3.519497 2.370609 3.053127 2.979100 3.474549 12 O 2.445068 1.446646 2.062174 3.378562 2.863430 13 C 2.557621 1.557105 2.205696 2.462019 2.869769 14 H 3.384358 2.242278 2.397278 3.449468 3.912601 15 C 2.512809 2.902279 3.351630 2.465964 2.837206 16 H 3.256467 3.271783 3.412818 3.434719 3.838710 17 H 3.277586 3.924296 4.429145 2.764639 3.274882 18 C 1.544537 2.477110 2.778732 2.893368 2.461748 19 H 2.197294 2.691111 2.529863 3.880639 3.431785 20 H 2.188787 3.455686 3.764911 3.380294 2.809439 21 C 3.326911 2.326740 3.100120 3.184032 3.198649 22 H 4.278852 3.124074 3.648700 4.268919 4.256111 23 H 3.456219 2.922945 3.877655 2.780501 2.848253 6 7 8 9 10 6 C 0.000000 7 H 1.101298 0.000000 8 H 3.721237 4.820670 0.000000 9 H 3.460957 4.344123 2.365595 0.000000 10 H 2.227045 2.432971 4.317644 2.697906 0.000000 11 O 2.528020 2.857341 4.343294 4.276984 3.465005 12 O 3.471099 4.344746 2.713669 3.346502 4.164914 13 C 1.544100 2.209228 3.529797 3.873337 3.271677 14 H 2.219608 2.551812 4.308640 4.939319 4.203780 15 C 1.559607 2.204838 3.507317 3.840147 3.299564 16 H 2.201363 2.562478 4.194472 4.868925 4.235151 17 H 2.179327 2.487716 4.194318 4.142254 3.342259 18 C 2.560265 3.516794 2.233717 3.281062 3.898812 19 H 3.282098 4.172919 2.626281 4.225186 4.912984 20 H 3.352346 4.231897 2.534369 3.365601 4.261295 21 C 3.311973 3.898974 3.858224 3.708827 3.673990 22 H 4.316075 4.809565 4.680779 4.676883 4.688781 23 H 3.368211 3.907025 3.972395 3.152024 3.025890 11 12 13 14 15 11 O 0.000000 12 O 2.308096 0.000000 13 C 1.446873 2.395413 0.000000 14 H 1.975764 3.142498 1.105371 0.000000 15 C 3.821155 4.197838 2.479430 2.817873 0.000000 16 H 4.095620 4.656312 2.709507 2.590273 1.106869 17 H 4.670651 5.142870 3.442525 3.794167 1.100533 18 C 4.264748 3.758788 2.940834 3.435029 1.537499 19 H 4.666393 4.049134 3.292222 3.489313 2.160450 20 H 5.245592 4.606379 3.973949 4.510677 2.210286 21 C 1.415839 1.434983 2.318952 3.085797 4.492242 22 H 2.038464 2.012715 3.159852 3.684998 5.487375 23 H 2.056084 2.107285 2.859830 3.798138 4.644047 16 17 18 19 20 16 H 0.000000 17 H 1.763378 0.000000 18 C 2.158039 2.199702 0.000000 19 H 2.235081 2.905430 1.107804 0.000000 20 H 2.887620 2.376622 1.098271 1.746467 0.000000 21 C 4.964078 5.342409 4.508084 4.960653 5.384796 22 H 5.849820 6.378556 5.476380 5.808739 6.382797 23 H 5.308701 5.324304 4.694821 5.352228 5.422713 21 22 23 21 C 0.000000 22 H 1.096396 0.000000 23 H 1.103556 1.863213 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752674 1.298381 0.066398 2 6 0 -0.409279 0.744455 -0.821345 3 1 0 -0.374022 1.099735 -1.859842 4 6 0 0.563563 -0.664600 1.486131 5 6 0 0.600167 0.725866 1.431705 6 6 0 0.708754 -1.318466 0.146262 7 1 0 0.722894 -2.417084 0.221732 8 1 0 0.723088 2.402706 0.129583 9 1 0 0.518083 1.409976 2.266988 10 1 0 0.440443 -1.285316 2.356836 11 8 0 -1.771063 -1.126283 -0.305909 12 8 0 -1.668077 1.178979 -0.256189 13 6 0 -0.433903 -0.811246 -0.759997 14 1 0 -0.437697 -1.294367 -1.754193 15 6 0 2.030889 -0.791815 -0.491682 16 1 0 2.139694 -1.183648 -1.521142 17 1 0 2.883338 -1.192144 0.077740 18 6 0 2.053490 0.744206 -0.555182 19 1 0 2.143588 1.049402 -1.616299 20 1 0 2.934314 1.179667 -0.064548 21 6 0 -2.312657 0.028278 0.309125 22 1 0 -3.359011 0.116289 -0.006282 23 1 0 -2.143773 -0.037143 1.397719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0330876 1.1774970 1.0620498 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4751368644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001957 -0.002340 0.006771 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.106716009301 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007196214 0.007141066 0.003773959 2 6 0.008650804 -0.001251835 0.000671235 3 1 0.000682005 0.001642233 0.006182585 4 6 0.028012930 0.016448922 0.047237024 5 6 -0.015095803 -0.037440812 -0.047161848 6 6 0.000812051 0.002974020 0.000555293 7 1 -0.003309827 -0.000795577 -0.002250918 8 1 -0.002054960 0.006313621 0.000739760 9 1 -0.002498775 -0.001835567 -0.004712798 10 1 0.002599865 0.000838259 0.003364399 11 8 0.001263835 0.002566036 -0.012775737 12 8 0.001218284 0.007504765 -0.004650570 13 6 -0.009223180 0.005220410 0.000362511 14 1 0.001150761 0.003544771 -0.003365089 15 6 -0.004110816 0.001783901 -0.006170334 16 1 -0.000593588 -0.002145334 -0.002276673 17 1 0.002310716 -0.000274964 0.000250174 18 6 -0.002031200 0.005630360 0.001721996 19 1 0.001026912 -0.000013330 0.002903991 20 1 0.002321081 -0.002918958 -0.001658213 21 6 -0.001926899 -0.013609750 0.013810959 22 1 -0.003568718 -0.003911950 0.000348718 23 1 0.001560738 0.002589714 0.003099578 ------------------------------------------------------------------- Cartesian Forces: Max 0.047237024 RMS 0.011067206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051607937 RMS 0.005285654 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.95D-03 DEPred=-1.57D-02 R= 3.80D-01 Trust test= 3.80D-01 RLast= 5.41D-01 DXMaxT set to 2.46D+00 ITU= 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00257 0.00395 0.00542 Eigenvalues --- 0.00908 0.01802 0.02530 0.02773 0.03431 Eigenvalues --- 0.03803 0.04250 0.04574 0.04673 0.04775 Eigenvalues --- 0.04910 0.05021 0.05280 0.06552 0.06729 Eigenvalues --- 0.06934 0.07526 0.07602 0.07663 0.07844 Eigenvalues --- 0.08006 0.08125 0.08542 0.09072 0.09203 Eigenvalues --- 0.09661 0.09917 0.11045 0.11851 0.12094 Eigenvalues --- 0.12824 0.13913 0.15763 0.15985 0.16396 Eigenvalues --- 0.18190 0.19544 0.19973 0.21690 0.22758 Eigenvalues --- 0.23852 0.25034 0.27739 0.30812 0.34472 Eigenvalues --- 0.36015 0.36355 0.37159 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37255 0.37425 Eigenvalues --- 0.37557 0.38918 0.61604 RFO step: Lambda=-9.18332255D-03 EMin= 2.30063141D-03 Quartic linear search produced a step of -0.33751. Iteration 1 RMS(Cart)= 0.03447263 RMS(Int)= 0.00113321 Iteration 2 RMS(Cart)= 0.00110516 RMS(Int)= 0.00039333 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00039333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95490 -0.00278 0.00429 -0.01864 -0.01445 2.94046 R2 2.81252 0.02034 0.01610 0.07998 0.09588 2.90839 R3 2.09103 0.00151 0.00744 -0.01080 -0.00336 2.08767 R4 2.91875 0.00098 0.00290 0.00337 0.00614 2.92489 R5 2.07521 0.00248 0.00373 -0.00158 0.00215 2.07736 R6 2.73376 0.00079 -0.00292 -0.00475 -0.00797 2.72579 R7 2.94250 0.00227 0.01133 0.00597 0.01667 2.95917 R8 2.63052 -0.05161 -0.06224 -0.01906 -0.08135 2.54917 R9 2.83073 0.01198 0.01964 0.00442 0.02422 2.85495 R10 2.03405 -0.00171 0.00453 -0.00759 -0.00306 2.03098 R11 2.04618 -0.00366 0.00703 -0.01868 -0.01165 2.03453 R12 2.08115 0.00343 0.00435 0.00331 0.00765 2.08880 R13 2.91793 0.00223 -0.00063 0.01436 0.01388 2.93180 R14 2.94723 -0.00043 -0.00099 0.00623 0.00535 2.95258 R15 2.73419 0.00275 0.01508 -0.02031 -0.00525 2.72895 R16 2.67555 0.01355 -0.00107 0.06983 0.06921 2.74475 R17 2.71172 0.00588 0.00864 0.05051 0.05977 2.77150 R18 2.08885 0.00275 0.00709 -0.00325 0.00384 2.09268 R19 2.09168 -0.00022 0.00347 -0.00358 -0.00012 2.09156 R20 2.07971 0.00149 -0.00350 0.00615 0.00265 2.08236 R21 2.90545 0.00172 0.00762 0.00761 0.01521 2.92066 R22 2.09345 0.00000 0.00946 -0.01261 -0.00315 2.09030 R23 2.07543 0.00206 -0.00279 0.00529 0.00250 2.07793 R24 2.07189 0.00371 0.01197 -0.01256 -0.00059 2.07130 R25 2.08542 -0.00124 0.00345 -0.01275 -0.00930 2.07612 A1 1.88430 -0.00041 0.00097 0.01080 0.01147 1.89577 A2 1.94560 -0.00283 0.00649 -0.01909 -0.01282 1.93278 A3 1.84446 0.00359 -0.00491 0.00370 -0.00113 1.84333 A4 1.90581 0.00452 -0.00317 0.03412 0.03101 1.93683 A5 1.89384 -0.00280 0.00590 -0.02128 -0.01532 1.87853 A6 1.98622 -0.00215 -0.00490 -0.00873 -0.01370 1.97253 A7 1.98059 0.00027 0.00331 -0.01596 -0.01246 1.96813 A8 1.89484 0.00230 -0.02053 0.05678 0.03624 1.93108 A9 1.92124 -0.00329 -0.01037 0.00871 -0.00127 1.91997 A10 1.87570 -0.00272 0.02411 -0.05567 -0.03125 1.84445 A11 1.94013 0.00373 -0.01142 0.03385 0.02274 1.96287 A12 1.84517 -0.00032 0.01575 -0.02954 -0.01411 1.83106 A13 1.98068 0.00587 0.00328 0.00927 0.01275 1.99342 A14 2.22770 -0.00696 -0.00406 -0.01658 -0.02072 2.20698 A15 2.07478 0.00109 0.00078 0.00730 0.00799 2.08278 A16 2.00734 0.00365 0.01162 -0.01832 -0.00685 2.00049 A17 2.06279 0.00256 -0.00788 0.02676 0.01896 2.08175 A18 2.21298 -0.00621 -0.00372 -0.00840 -0.01204 2.20094 A19 1.95562 0.00228 0.00770 -0.01074 -0.00312 1.95250 A20 1.88585 -0.00050 -0.00484 0.03003 0.02532 1.91116 A21 1.87616 -0.00071 0.00560 -0.00629 -0.00061 1.87555 A22 1.95780 -0.00160 0.00526 -0.02174 -0.01636 1.94144 A23 1.93265 -0.00208 -0.00834 0.00523 -0.00318 1.92947 A24 1.85078 0.00267 -0.00608 0.00538 -0.00099 1.84979 A25 1.88840 0.00363 0.00893 0.02061 0.02938 1.91778 A26 1.87958 0.00623 -0.00619 0.04880 0.04271 1.92229 A27 1.91730 -0.00243 0.00263 -0.01282 -0.01044 1.90687 A28 1.81782 0.00036 -0.02071 0.03668 0.01492 1.83274 A29 1.98372 0.00333 0.00216 0.01307 0.01530 1.99902 A30 2.01327 -0.00159 0.01828 -0.04851 -0.02968 1.98359 A31 1.96802 -0.00055 -0.00280 -0.01490 -0.01768 1.95034 A32 1.75579 0.00135 -0.00046 0.03235 0.03166 1.78745 A33 1.92221 -0.00006 -0.00109 -0.00672 -0.00757 1.91464 A34 1.89881 0.00163 -0.00084 0.01090 0.00986 1.90866 A35 1.94627 -0.00390 0.00135 -0.02136 -0.01983 1.92644 A36 1.85075 -0.00073 -0.00276 0.00281 0.00006 1.85081 A37 1.88999 0.00425 -0.01053 0.04551 0.03495 1.92495 A38 1.95346 -0.00101 0.01332 -0.02987 -0.01660 1.93686 A39 1.90652 -0.00179 -0.00749 0.01465 0.00701 1.91352 A40 1.93385 -0.00138 0.00459 -0.01984 -0.01529 1.91856 A41 1.93201 0.00118 0.00341 -0.00943 -0.00601 1.92600 A42 1.89229 0.00429 -0.01088 0.04225 0.03160 1.92389 A43 1.97084 -0.00246 0.01838 -0.04630 -0.02800 1.94284 A44 1.82704 0.00031 -0.00823 0.01916 0.01091 1.83794 A45 1.88699 -0.00817 -0.00027 -0.05852 -0.05828 1.82872 A46 1.88132 0.00141 -0.00515 -0.01810 -0.02215 1.85918 A47 1.89824 0.00417 0.02538 0.01711 0.04076 1.93900 A48 1.82450 0.00734 0.01226 0.07555 0.08745 1.91194 A49 1.94701 -0.00417 -0.03268 -0.02366 -0.05600 1.89102 A50 2.02037 -0.00114 -0.00005 0.00311 0.00370 2.02407 D1 -3.12546 0.00090 0.03160 -0.04228 -0.01085 -3.13630 D2 1.07349 0.00258 0.01357 -0.00117 0.01185 1.08533 D3 -0.93858 0.00346 0.01119 -0.00255 0.00884 -0.92974 D4 1.06454 -0.00270 0.03095 -0.07974 -0.04874 1.01579 D5 -1.01970 -0.00103 0.01291 -0.03862 -0.02605 -1.04575 D6 -3.03177 -0.00015 0.01053 -0.04000 -0.02906 -3.06083 D7 -1.10171 -0.00072 0.03639 -0.05987 -0.02369 -1.12540 D8 3.09724 0.00095 0.01836 -0.01876 -0.00100 3.09624 D9 1.08517 0.00183 0.01598 -0.02014 -0.00400 1.08116 D10 0.97803 0.00125 0.00074 -0.00258 -0.00221 0.97583 D11 -2.15119 0.00153 -0.00506 -0.00627 -0.01166 -2.16285 D12 3.09612 0.00024 0.00731 0.00100 0.00834 3.10445 D13 -0.03311 0.00052 0.00151 -0.00270 -0.00112 -0.03422 D14 -1.01317 -0.00133 0.00300 -0.00169 0.00109 -1.01208 D15 2.14079 -0.00105 -0.00280 -0.00539 -0.00836 2.13243 D16 -1.07755 -0.00360 -0.01244 0.00171 -0.01076 -1.08831 D17 1.00598 -0.00029 -0.02769 0.05091 0.02321 1.02919 D18 3.02497 -0.00003 -0.03296 0.05679 0.02389 3.04886 D19 0.93969 -0.00358 -0.01107 0.00602 -0.00529 0.93440 D20 3.02322 -0.00026 -0.02632 0.05522 0.02868 3.05190 D21 -1.24098 0.00000 -0.03159 0.06110 0.02936 -1.21161 D22 3.06510 -0.00125 -0.01417 0.02843 0.01417 3.07928 D23 -1.13455 0.00207 -0.02942 0.07763 0.04814 -1.08641 D24 0.88444 0.00233 -0.03469 0.08351 0.04882 0.93326 D25 -1.90640 0.00476 -0.01055 0.04186 0.03145 -1.87496 D26 2.22801 0.00471 -0.01616 0.06117 0.04464 2.27264 D27 0.15456 0.00190 -0.02498 0.06463 0.04040 0.19496 D28 -0.01154 0.00105 -0.00694 0.01900 0.01208 0.00055 D29 2.15430 -0.00197 0.00371 -0.02382 -0.02010 2.13420 D30 -2.23491 0.00118 -0.00707 0.03937 0.03253 -2.20237 D31 2.19824 0.00170 -0.01793 0.02990 0.01183 2.21007 D32 -1.91911 -0.00132 -0.00728 -0.01293 -0.02036 -1.93947 D33 -0.02513 0.00183 -0.01806 0.05026 0.03228 0.00714 D34 -2.05478 0.00018 0.01403 -0.03586 -0.02207 -2.07686 D35 0.11105 -0.00284 0.02468 -0.07869 -0.05425 0.05680 D36 2.00503 0.00031 0.01390 -0.01550 -0.00162 2.00341 D37 0.01640 0.00066 0.00189 -0.00760 -0.00570 0.01071 D38 -3.13880 0.00043 0.00828 -0.00325 0.00477 -3.13403 D39 -3.11807 0.00067 -0.00403 -0.00479 -0.00867 -3.12674 D40 0.00991 0.00045 0.00236 -0.00043 0.00180 0.01170 D41 3.09594 0.00049 -0.01010 0.02900 0.01892 3.11486 D42 -1.02174 -0.00038 -0.00169 0.01556 0.01403 -1.00771 D43 0.96874 0.00213 -0.00840 0.03341 0.02521 0.99395 D44 -0.05209 0.00043 -0.00471 0.02635 0.02153 -0.03056 D45 2.11341 -0.00043 0.00369 0.01291 0.01664 2.13006 D46 -2.17929 0.00208 -0.00301 0.03076 0.02782 -2.15146 D47 0.97130 -0.00408 0.00030 -0.01583 -0.01563 0.95567 D48 -1.07609 -0.00176 0.01326 -0.02211 -0.00854 -1.08463 D49 -3.07978 -0.00203 0.00313 -0.02044 -0.01721 -3.09699 D50 3.13549 -0.00261 0.01017 -0.02263 -0.01272 3.12277 D51 1.08810 -0.00029 0.02313 -0.02891 -0.00563 1.08246 D52 -0.91559 -0.00056 0.01300 -0.02724 -0.01430 -0.92989 D53 -1.03595 -0.00435 -0.00096 -0.02534 -0.02653 -1.06247 D54 -3.08334 -0.00203 0.01199 -0.03162 -0.01944 -3.10277 D55 1.19616 -0.00231 0.00186 -0.02995 -0.02810 1.16805 D56 -3.06001 -0.00051 0.02467 -0.06734 -0.04277 -3.10279 D57 1.20163 -0.00053 0.02906 -0.07322 -0.04423 1.15740 D58 -0.96126 0.00224 0.01165 -0.02856 -0.01691 -0.97816 D59 1.08173 -0.00159 0.01677 -0.05321 -0.03658 1.04515 D60 -0.93981 -0.00161 0.02115 -0.05909 -0.03804 -0.97785 D61 -3.10269 0.00117 0.00374 -0.01443 -0.01072 -3.11341 D62 -1.04617 -0.00011 0.01872 -0.03320 -0.01441 -1.06058 D63 -3.06771 -0.00013 0.02310 -0.03908 -0.01587 -3.08358 D64 1.05259 0.00264 0.00569 0.00559 0.01145 1.06404 D65 -0.34160 0.00333 -0.01805 0.06705 0.04985 -0.29176 D66 1.76096 -0.00035 -0.01953 0.04897 0.03035 1.79131 D67 -2.39968 -0.00093 -0.01349 0.02773 0.01442 -2.38526 D68 0.45639 -0.00487 0.00693 -0.05348 -0.04580 0.41060 D69 2.41951 0.00037 0.01847 -0.00309 0.01656 2.43607 D70 -1.66054 0.00259 0.03211 -0.00005 0.03279 -1.62776 D71 -0.37667 0.00252 0.01437 -0.00813 0.00484 -0.37183 D72 -2.37756 0.00096 0.01442 0.00178 0.01711 -2.36045 D73 1.70977 -0.00007 0.02586 -0.03868 -0.01051 1.69925 D74 0.01915 -0.00041 -0.00087 0.00214 0.00132 0.02047 D75 -2.08991 -0.00026 0.00412 -0.00806 -0.00390 -2.09382 D76 2.17703 -0.00193 0.01104 -0.03164 -0.02053 2.15650 D77 2.13675 -0.00012 -0.00821 0.01054 0.00224 2.13899 D78 0.02769 0.00003 -0.00323 0.00035 -0.00299 0.02470 D79 -1.98855 -0.00164 0.00370 -0.02324 -0.01962 -2.00817 D80 -2.11254 0.00103 -0.01076 0.02492 0.01409 -2.09844 D81 2.06158 0.00117 -0.00578 0.01472 0.00887 2.07045 D82 0.04534 -0.00049 0.00115 -0.00886 -0.00776 0.03758 Item Value Threshold Converged? Maximum Force 0.051608 0.000450 NO RMS Force 0.005286 0.000300 NO Maximum Displacement 0.194129 0.001800 NO RMS Displacement 0.034494 0.001200 NO Predicted change in Energy=-7.513312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597426 0.234847 -0.167459 2 6 0 -3.149102 0.274045 -0.058050 3 1 0 -3.533027 1.274172 0.188508 4 6 0 -1.730602 -1.696199 -1.641068 5 6 0 -1.165834 -1.199467 -0.521247 6 6 0 -2.668177 -0.739122 -2.339204 7 1 0 -3.087316 -1.174781 -3.264579 8 1 0 -1.130124 0.566789 0.776954 9 1 0 -0.467097 -1.711779 0.117837 10 1 0 -1.575192 -2.676243 -2.053920 11 8 0 -4.619139 -1.405324 -0.910949 12 8 0 -3.606175 -0.591147 1.001725 13 6 0 -3.792929 -0.309645 -1.360706 14 1 0 -4.528727 0.358431 -1.849187 15 6 0 -1.859398 0.558330 -2.661233 16 1 0 -2.523925 1.303235 -3.139294 17 1 0 -1.077941 0.326986 -3.402901 18 6 0 -1.241537 1.141666 -1.370232 19 1 0 -1.619260 2.166360 -1.194540 20 1 0 -0.150665 1.245990 -1.460918 21 6 0 -4.241595 -1.787031 0.438645 22 1 0 -5.173962 -1.994506 0.976278 23 1 0 -3.501688 -2.599074 0.427576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556023 0.000000 3 H 2.225637 1.099292 0.000000 4 C 2.432735 2.898267 3.926727 0.000000 5 C 1.539056 2.513791 3.496605 1.348965 0.000000 6 C 2.609905 2.541941 3.345242 1.510774 2.402899 7 H 3.714697 3.519197 4.256740 2.179068 3.349414 8 H 1.104750 2.204360 2.573053 3.365786 2.192319 9 H 2.269006 3.341794 4.280283 2.165741 1.076626 10 H 3.468959 3.894213 4.946451 1.074749 2.167379 11 O 3.517626 2.389293 3.093241 2.993548 3.481316 12 O 2.466644 1.442427 2.036194 3.423926 2.940198 13 C 2.557449 1.565925 2.230715 2.500866 2.897949 14 H 3.381717 2.262445 2.445854 3.477689 3.936944 15 C 2.528275 2.919027 3.381491 2.477948 2.854895 16 H 3.291148 3.308194 3.477556 3.445380 3.868087 17 H 3.278176 3.934532 4.452283 2.761032 3.262164 18 C 1.547785 2.472528 2.774555 2.892407 2.491468 19 H 2.187718 2.685681 2.524148 3.889877 3.462327 20 H 2.188278 3.450122 3.763213 3.344418 2.809592 21 C 3.383339 2.385011 3.152078 3.261678 3.275199 22 H 4.366894 3.211886 3.741323 4.335460 4.351983 23 H 3.465746 2.935126 3.880744 2.869010 2.883640 6 7 8 9 10 6 C 0.000000 7 H 1.105348 0.000000 8 H 3.712338 4.816394 0.000000 9 H 3.439167 4.312151 2.462907 0.000000 10 H 2.242418 2.450837 4.327724 2.621945 0.000000 11 O 2.507985 2.817660 4.348732 4.288562 3.491022 12 O 3.473261 4.337187 2.742656 3.448316 4.220129 13 C 1.551443 2.207053 3.525374 3.900414 3.316578 14 H 2.215036 2.536087 4.300062 4.965057 4.239638 15 C 1.562437 2.208050 3.514689 3.849042 3.303342 16 H 2.198221 2.544341 4.221615 4.891805 4.232538 17 H 2.190180 2.512374 4.187053 4.114036 3.329623 18 C 2.551780 3.515876 2.225602 3.310023 3.892966 19 H 3.294284 4.195649 2.585473 4.253207 4.918463 20 H 3.324143 4.211561 2.535493 3.367639 4.214836 21 C 3.360089 3.926967 3.916142 3.788854 3.756765 22 H 4.341355 4.796968 4.790885 4.792852 4.753737 23 H 3.436456 3.978985 3.971029 3.176787 3.142478 11 12 13 14 15 11 O 0.000000 12 O 2.312423 0.000000 13 C 1.444097 2.386463 0.000000 14 H 1.999824 3.143327 1.107401 0.000000 15 C 3.812559 4.217794 2.486623 2.797266 0.000000 16 H 4.085552 4.680597 2.715719 2.564423 1.106807 17 H 4.663776 5.160975 3.456446 3.784566 1.101937 18 C 4.255150 3.770986 2.935302 3.412987 1.545547 19 H 4.672967 4.046635 3.298946 3.487430 2.189660 20 H 5.224863 4.623876 3.961835 4.483965 2.198500 21 C 1.452461 1.466614 2.370998 3.149544 4.559037 22 H 2.053433 2.104286 3.194918 3.733081 5.543897 23 H 2.113146 2.091014 2.919634 3.871085 4.712437 16 17 18 19 20 16 H 0.000000 17 H 1.764488 0.000000 18 C 2.190937 2.195953 0.000000 19 H 2.312027 2.924582 1.106137 0.000000 20 H 2.907333 2.340023 1.099595 1.753514 0.000000 21 C 5.030087 5.406962 4.566142 5.017293 5.435371 22 H 5.902180 6.429923 5.550284 5.887372 6.455560 23 H 5.376486 5.395269 4.725837 5.374398 5.438776 21 22 23 21 C 0.000000 22 H 1.096086 0.000000 23 H 1.098635 1.860934 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750619 1.302963 0.090784 2 6 0 -0.412401 0.781682 -0.801885 3 1 0 -0.384557 1.194113 -1.820495 4 6 0 0.598550 -0.685506 1.484004 5 6 0 0.624766 0.663203 1.484901 6 6 0 0.712870 -1.306586 0.111551 7 1 0 0.714577 -2.410947 0.158211 8 1 0 0.728189 2.405428 0.158169 9 1 0 0.563869 1.298344 2.352087 10 1 0 0.503291 -1.322888 2.344094 11 8 0 -1.752902 -1.134829 -0.313246 12 8 0 -1.688165 1.175989 -0.256410 13 6 0 -0.435951 -0.784027 -0.790733 14 1 0 -0.414325 -1.251420 -1.794433 15 6 0 2.037098 -0.782748 -0.531275 16 1 0 2.138259 -1.184881 -1.557470 17 1 0 2.897677 -1.173625 0.035193 18 6 0 2.047961 0.762536 -0.557661 19 1 0 2.128949 1.126755 -1.598970 20 1 0 2.930627 1.164961 -0.039912 21 6 0 -2.369055 0.014790 0.325795 22 1 0 -3.421408 0.015002 0.019270 23 1 0 -2.183353 0.012027 1.408618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122308 1.1561920 1.0523012 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.9810205667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011872 -0.002567 -0.002112 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.111957403212 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001270148 -0.015209326 -0.002855172 2 6 -0.001182095 -0.009662448 -0.004754844 3 1 -0.000142294 0.001928021 0.003476458 4 6 0.004092211 0.007196927 0.011482710 5 6 -0.008249180 0.007417298 -0.006239616 6 6 0.001614563 0.001754011 -0.001724175 7 1 -0.001779331 -0.000627069 -0.000305713 8 1 -0.000041018 0.001304554 -0.000216305 9 1 -0.000417455 0.001148102 0.000459852 10 1 0.000611355 -0.001018538 -0.000441572 11 8 0.004896134 -0.005154879 0.006958396 12 8 -0.008800084 -0.010077679 -0.000217105 13 6 0.000398145 0.000303526 0.003535713 14 1 0.000886903 0.001082449 0.000109803 15 6 -0.003897268 -0.000132358 0.000077275 16 1 0.001098250 -0.001106101 0.000272313 17 1 0.000880792 -0.000549952 0.000365825 18 6 -0.002305237 0.001518518 -0.000137199 19 1 0.000396050 -0.000229895 -0.000029903 20 1 0.001870171 -0.001678592 -0.000625270 21 6 0.007947641 0.017409095 -0.008855380 22 1 0.001563944 0.003044232 0.001341020 23 1 -0.000712344 0.001340104 -0.001677113 ------------------------------------------------------------------- Cartesian Forces: Max 0.017409095 RMS 0.004729721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015733291 RMS 0.002497311 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.24D-03 DEPred=-7.51D-03 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 4.1289D+00 9.7370D-01 Trust test= 6.98D-01 RLast= 3.25D-01 DXMaxT set to 2.46D+00 ITU= 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00256 0.00380 0.00542 Eigenvalues --- 0.00867 0.01892 0.02579 0.02711 0.03426 Eigenvalues --- 0.03819 0.04344 0.04652 0.04667 0.04769 Eigenvalues --- 0.04886 0.05009 0.05256 0.06597 0.06858 Eigenvalues --- 0.07242 0.07574 0.07729 0.07803 0.07929 Eigenvalues --- 0.07970 0.08088 0.08546 0.09135 0.09473 Eigenvalues --- 0.09760 0.09982 0.10986 0.11862 0.11938 Eigenvalues --- 0.12956 0.14649 0.15802 0.15982 0.16471 Eigenvalues --- 0.18289 0.19890 0.21077 0.21673 0.22730 Eigenvalues --- 0.23986 0.26987 0.28305 0.32881 0.34141 Eigenvalues --- 0.36224 0.36629 0.37010 0.37166 0.37216 Eigenvalues --- 0.37230 0.37230 0.37233 0.37259 0.37373 Eigenvalues --- 0.37901 0.40893 0.48915 RFO step: Lambda=-4.05941093D-03 EMin= 2.30024600D-03 Quartic linear search produced a step of -0.18825. Iteration 1 RMS(Cart)= 0.02957922 RMS(Int)= 0.00064614 Iteration 2 RMS(Cart)= 0.00067614 RMS(Int)= 0.00016104 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00016104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94046 -0.00200 0.00272 -0.00873 -0.00611 2.93434 R2 2.90839 -0.01268 -0.01805 -0.01642 -0.03453 2.87386 R3 2.08767 0.00019 0.00063 0.00240 0.00303 2.09070 R4 2.92489 0.00030 -0.00116 0.01555 0.01433 2.93922 R5 2.07736 0.00258 -0.00040 0.00791 0.00751 2.08487 R6 2.72579 -0.00292 0.00150 0.00410 0.00531 2.73110 R7 2.95917 -0.00446 -0.00314 -0.00954 -0.01269 2.94648 R8 2.54917 -0.01018 0.01531 -0.04726 -0.03205 2.51713 R9 2.85495 -0.00070 -0.00456 0.01706 0.01248 2.86743 R10 2.03098 0.00119 0.00058 0.00367 0.00425 2.03523 R11 2.03453 -0.00054 0.00219 -0.00039 0.00180 2.03633 R12 2.08880 0.00118 -0.00144 0.00441 0.00297 2.09178 R13 2.93180 -0.00261 -0.00261 0.00012 -0.00230 2.92950 R14 2.95258 -0.00351 -0.00101 -0.01919 -0.02015 2.93243 R15 2.72895 -0.00485 0.00099 -0.00818 -0.00697 2.72198 R16 2.74475 -0.01074 -0.01303 0.00098 -0.01186 2.73289 R17 2.77150 -0.01573 -0.01125 -0.09005 -0.10126 2.67024 R18 2.09268 0.00002 -0.00072 0.00114 0.00041 2.09310 R19 2.09156 -0.00152 0.00002 -0.00439 -0.00437 2.08719 R20 2.08236 0.00049 -0.00050 0.00323 0.00273 2.08509 R21 2.92066 -0.00143 -0.00286 0.00697 0.00408 2.92474 R22 2.09030 -0.00035 0.00059 -0.00214 -0.00155 2.08875 R23 2.07793 0.00175 -0.00047 0.00633 0.00586 2.08380 R24 2.07130 -0.00125 0.00011 0.00375 0.00386 2.07516 R25 2.07612 -0.00145 0.00175 -0.00341 -0.00166 2.07446 A1 1.89577 0.00003 -0.00216 0.00049 -0.00161 1.89415 A2 1.93278 -0.00045 0.00241 -0.01033 -0.00783 1.92496 A3 1.84333 0.00109 0.00021 0.00494 0.00508 1.84841 A4 1.93683 0.00006 -0.00584 0.02194 0.01607 1.95290 A5 1.87853 -0.00018 0.00288 -0.00464 -0.00176 1.87676 A6 1.97253 -0.00049 0.00258 -0.01283 -0.01024 1.96229 A7 1.96813 0.00049 0.00235 -0.01270 -0.01054 1.95759 A8 1.93108 -0.00102 -0.00682 0.01232 0.00554 1.93662 A9 1.91997 -0.00113 0.00024 -0.00674 -0.00632 1.91365 A10 1.84445 -0.00079 0.00588 -0.02713 -0.02125 1.82321 A11 1.96287 0.00101 -0.00428 0.02932 0.02517 1.98804 A12 1.83106 0.00150 0.00266 0.00593 0.00824 1.83930 A13 1.99342 0.00042 -0.00240 0.01124 0.00883 2.00225 A14 2.20698 -0.00049 0.00390 -0.00862 -0.00472 2.20226 A15 2.08278 0.00007 -0.00150 -0.00264 -0.00415 2.07863 A16 2.00049 0.00259 0.00129 0.00202 0.00328 2.00376 A17 2.08175 -0.00249 -0.00357 -0.00112 -0.00466 2.07709 A18 2.20094 -0.00010 0.00227 -0.00090 0.00139 2.20233 A19 1.95250 0.00194 0.00059 0.00808 0.00859 1.96109 A20 1.91116 -0.00239 -0.00477 -0.00371 -0.00846 1.90270 A21 1.87555 -0.00076 0.00011 -0.00388 -0.00373 1.87182 A22 1.94144 -0.00022 0.00308 -0.00898 -0.00594 1.93550 A23 1.92947 -0.00046 0.00060 0.00823 0.00881 1.93828 A24 1.84979 0.00184 0.00019 -0.00006 0.00017 1.84996 A25 1.91778 -0.00356 -0.00553 -0.01253 -0.01790 1.89988 A26 1.92229 -0.00515 -0.00804 -0.01345 -0.02216 1.90013 A27 1.90687 0.00044 0.00196 0.00658 0.00831 1.91518 A28 1.83274 -0.00155 -0.00281 -0.01380 -0.01675 1.81599 A29 1.99902 0.00068 -0.00288 0.00803 0.00534 2.00436 A30 1.98359 -0.00051 0.00559 -0.03171 -0.02615 1.95744 A31 1.95034 -0.00026 0.00333 0.00165 0.00482 1.95516 A32 1.78745 0.00113 -0.00596 0.02750 0.02179 1.80924 A33 1.91464 0.00050 0.00142 0.00409 0.00543 1.92008 A34 1.90866 0.00039 -0.00186 -0.00284 -0.00471 1.90396 A35 1.92644 -0.00142 0.00373 -0.01069 -0.00697 1.91947 A36 1.85081 -0.00008 -0.00001 0.00336 0.00338 1.85419 A37 1.92495 0.00101 -0.00658 0.01875 0.01221 1.93716 A38 1.93686 -0.00031 0.00312 -0.01205 -0.00905 1.92781 A39 1.91352 -0.00052 -0.00132 0.00418 0.00274 1.91626 A40 1.91856 0.00060 0.00288 0.00018 0.00313 1.92169 A41 1.92600 -0.00037 0.00113 -0.01165 -0.01056 1.91544 A42 1.92389 0.00027 -0.00595 0.01492 0.00893 1.93282 A43 1.94284 -0.00027 0.00527 -0.01763 -0.01237 1.93047 A44 1.83794 0.00035 -0.00205 0.01027 0.00823 1.84617 A45 1.82872 0.00851 0.01097 0.02101 0.03174 1.86046 A46 1.85918 -0.00077 0.00417 0.01759 0.02189 1.88107 A47 1.93900 -0.00265 -0.00767 -0.01170 -0.01911 1.91989 A48 1.91194 -0.00548 -0.01646 -0.02079 -0.03773 1.87421 A49 1.89102 -0.00064 0.01054 -0.00412 0.00678 1.89780 A50 2.02407 0.00172 -0.00070 0.00015 -0.00071 2.02336 D1 -3.13630 -0.00143 0.00204 -0.03713 -0.03510 3.11178 D2 1.08533 -0.00006 -0.00223 -0.00286 -0.00529 1.08004 D3 -0.92974 -0.00062 -0.00166 -0.01327 -0.01480 -0.94455 D4 1.01579 -0.00124 0.00918 -0.05817 -0.04903 0.96676 D5 -1.04575 0.00013 0.00490 -0.02391 -0.01922 -1.06498 D6 -3.06083 -0.00043 0.00547 -0.03432 -0.02873 -3.08957 D7 -1.12540 -0.00107 0.00446 -0.03976 -0.03533 -1.16073 D8 3.09624 0.00030 0.00019 -0.00550 -0.00552 3.09072 D9 1.08116 -0.00026 0.00075 -0.01591 -0.01503 1.06613 D10 0.97583 0.00066 0.00042 0.01792 0.01826 0.99409 D11 -2.16285 0.00088 0.00219 0.01591 0.01804 -2.14481 D12 3.10445 0.00016 -0.00157 0.01934 0.01768 3.12213 D13 -0.03422 0.00038 0.00021 0.01733 0.01746 -0.01676 D14 -1.01208 -0.00054 -0.00021 0.01428 0.01403 -0.99805 D15 2.13243 -0.00032 0.00157 0.01226 0.01382 2.14624 D16 -1.08831 -0.00037 0.00203 0.00488 0.00692 -1.08139 D17 1.02919 0.00001 -0.00437 0.02618 0.02185 1.05104 D18 3.04886 0.00057 -0.00450 0.03199 0.02751 3.07637 D19 0.93440 0.00012 0.00100 0.00570 0.00673 0.94113 D20 3.05190 0.00050 -0.00540 0.02701 0.02166 3.07356 D21 -1.21161 0.00106 -0.00553 0.03282 0.02732 -1.18430 D22 3.07928 -0.00026 -0.00267 0.02183 0.01913 3.09841 D23 -1.08641 0.00013 -0.00906 0.04313 0.03407 -1.05234 D24 0.93326 0.00068 -0.00919 0.04894 0.03972 0.97299 D25 -1.87496 0.00098 -0.00592 0.05773 0.05164 -1.82331 D26 2.27264 0.00147 -0.00840 0.08302 0.07430 2.34694 D27 0.19496 -0.00001 -0.00760 0.05943 0.05178 0.24674 D28 0.00055 -0.00002 -0.00227 0.01181 0.00959 0.01014 D29 2.13420 -0.00129 0.00378 -0.03035 -0.02654 2.10766 D30 -2.20237 -0.00056 -0.00612 -0.00196 -0.00808 -2.21046 D31 2.21007 0.00050 -0.00223 0.01202 0.00981 2.21987 D32 -1.93947 -0.00077 0.00383 -0.03015 -0.02633 -1.96579 D33 0.00714 -0.00004 -0.00608 -0.00176 -0.00786 -0.00072 D34 -2.07686 0.00091 0.00416 -0.00263 0.00163 -2.07522 D35 0.05680 -0.00036 0.01021 -0.04480 -0.03450 0.02230 D36 2.00341 0.00037 0.00031 -0.01641 -0.01604 1.98737 D37 0.01071 0.00055 0.00107 -0.01592 -0.01497 -0.00426 D38 -3.13403 0.00031 -0.00090 -0.01374 -0.01474 3.13441 D39 -3.12674 0.00055 0.00163 -0.01045 -0.00889 -3.13563 D40 0.01170 0.00031 -0.00034 -0.00828 -0.00866 0.00304 D41 3.11486 0.00078 -0.00356 0.03302 0.02953 -3.13879 D42 -1.00771 0.00012 -0.00264 0.02445 0.02175 -0.98596 D43 0.99395 0.00066 -0.00475 0.02042 0.01573 1.00968 D44 -0.03056 0.00078 -0.00405 0.02796 0.02391 -0.00664 D45 2.13006 0.00012 -0.00313 0.01939 0.01613 2.14619 D46 -2.15146 0.00066 -0.00524 0.01536 0.01011 -2.14136 D47 0.95567 -0.00234 0.00294 -0.02740 -0.02450 0.93117 D48 -1.08463 -0.00037 0.00161 0.00495 0.00663 -1.07800 D49 -3.09699 -0.00130 0.00324 -0.01052 -0.00715 -3.10414 D50 3.12277 -0.00171 0.00240 -0.02594 -0.02359 3.09917 D51 1.08246 0.00026 0.00106 0.00642 0.00753 1.09000 D52 -0.92989 -0.00067 0.00269 -0.00906 -0.00624 -0.93614 D53 -1.06247 -0.00126 0.00499 -0.02103 -0.01616 -1.07863 D54 -3.10277 0.00071 0.00366 0.01132 0.01497 -3.08781 D55 1.16805 -0.00022 0.00529 -0.00415 0.00119 1.16924 D56 -3.10279 0.00134 0.00805 -0.00702 0.00103 -3.10176 D57 1.15740 0.00093 0.00833 -0.01175 -0.00341 1.15399 D58 -0.97816 0.00200 0.00318 0.01215 0.01533 -0.96283 D59 1.04515 -0.00028 0.00689 -0.01947 -0.01257 1.03258 D60 -0.97785 -0.00068 0.00716 -0.02421 -0.01701 -0.99486 D61 -3.11341 0.00038 0.00202 -0.00030 0.00173 -3.11168 D62 -1.06058 -0.00087 0.00271 -0.01320 -0.01042 -1.07100 D63 -3.08358 -0.00127 0.00299 -0.01793 -0.01486 -3.09843 D64 1.06404 -0.00021 -0.00216 0.00597 0.00389 1.06793 D65 -0.29176 0.00110 -0.00938 0.02327 0.01415 -0.27760 D66 1.79131 0.00033 -0.00571 0.00475 -0.00015 1.79116 D67 -2.38526 0.00048 -0.00272 0.00798 0.00574 -2.37951 D68 0.41060 0.00154 0.00862 0.02225 0.03141 0.44201 D69 2.43607 -0.00109 -0.00312 0.01609 0.01345 2.44952 D70 -1.62776 -0.00122 -0.00617 0.02097 0.01514 -1.61262 D71 -0.37183 -0.00130 -0.00091 -0.05136 -0.05222 -0.42405 D72 -2.36045 -0.00227 -0.00322 -0.07296 -0.07574 -2.43619 D73 1.69925 -0.00022 0.00198 -0.05594 -0.05416 1.64509 D74 0.02047 0.00026 -0.00025 -0.00852 -0.00869 0.01178 D75 -2.09382 -0.00032 0.00073 -0.02098 -0.02020 -2.11402 D76 2.15650 -0.00075 0.00387 -0.03219 -0.02829 2.12820 D77 2.13899 0.00061 -0.00042 0.00195 0.00160 2.14059 D78 0.02470 0.00003 0.00056 -0.01052 -0.00991 0.01479 D79 -2.00817 -0.00040 0.00369 -0.02173 -0.01801 -2.02618 D80 -2.09844 0.00094 -0.00265 0.01036 0.00775 -2.09070 D81 2.07045 0.00036 -0.00167 -0.00210 -0.00376 2.06669 D82 0.03758 -0.00007 0.00146 -0.01331 -0.01186 0.02572 Item Value Threshold Converged? Maximum Force 0.015733 0.000450 NO RMS Force 0.002497 0.000300 NO Maximum Displacement 0.158536 0.001800 NO RMS Displacement 0.029543 0.001200 NO Predicted change in Energy=-2.502056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619280 0.221184 -0.163096 2 6 0 -3.167793 0.268338 -0.058052 3 1 0 -3.535601 1.270007 0.222245 4 6 0 -1.740819 -1.683409 -1.627540 5 6 0 -1.201498 -1.199361 -0.509923 6 6 0 -2.677363 -0.729264 -2.345126 7 1 0 -3.104916 -1.171352 -3.265468 8 1 0 -1.159887 0.567174 0.782030 9 1 0 -0.519887 -1.717986 0.143995 10 1 0 -1.576471 -2.664825 -2.039530 11 8 0 -4.595921 -1.407346 -0.923389 12 8 0 -3.641011 -0.598280 0.997293 13 6 0 -3.799393 -0.292816 -1.368520 14 1 0 -4.535435 0.377277 -1.854359 15 6 0 -1.867725 0.554703 -2.667482 16 1 0 -2.519941 1.300067 -3.156316 17 1 0 -1.078029 0.309433 -3.398016 18 6 0 -1.246170 1.127363 -1.370902 19 1 0 -1.595345 2.160823 -1.192673 20 1 0 -0.149251 1.193096 -1.462495 21 6 0 -4.192475 -1.763615 0.418904 22 1 0 -5.098831 -2.014049 0.986082 23 1 0 -3.417795 -2.540628 0.384378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552788 0.000000 3 H 2.218288 1.103264 0.000000 4 C 2.405585 2.882509 3.919899 0.000000 5 C 1.520782 2.494923 3.475900 1.332005 0.000000 6 C 2.604639 2.542919 3.365271 1.517378 2.401487 7 H 3.710928 3.516273 4.279003 2.192207 3.349152 8 H 1.106352 2.196982 2.539951 3.347930 2.188954 9 H 2.250189 3.316280 4.246029 2.151792 1.077579 10 H 3.442656 3.880979 4.943351 1.076997 2.151253 11 O 3.477146 2.365645 3.099190 2.953582 3.425831 12 O 2.470914 1.445238 2.025415 3.417306 2.929883 13 C 2.543645 1.559210 2.245559 2.497712 2.882372 14 H 3.374713 2.260316 2.471623 3.479619 3.925357 15 C 2.538683 2.929387 3.412330 2.471180 2.859311 16 H 3.306742 3.329177 3.528051 3.441702 3.871541 17 H 3.281074 3.940071 4.479805 2.746870 3.260795 18 C 1.555367 2.480753 2.792840 2.865480 2.481315 19 H 2.196088 2.709512 2.561276 3.871484 3.451390 20 H 2.189529 3.455319 3.783071 3.291597 2.781810 21 C 3.301436 2.325143 3.110148 3.194524 3.182302 22 H 4.292336 3.166767 3.716472 4.268089 4.253345 23 H 3.340955 2.854563 3.815901 2.755882 2.740573 6 7 8 9 10 6 C 0.000000 7 H 1.106921 0.000000 8 H 3.709797 4.815377 0.000000 9 H 3.439186 4.313424 2.457366 0.000000 10 H 2.247609 2.463641 4.310517 2.603970 0.000000 11 O 2.482336 2.786418 4.314338 4.224910 3.456024 12 O 3.481025 4.334390 2.749654 3.423927 4.213695 13 C 1.550225 2.202848 3.511615 3.882521 3.319346 14 H 2.217592 2.536900 4.287299 4.950573 4.247839 15 C 1.551774 2.206241 3.521410 3.858263 3.293101 16 H 2.191118 2.542051 4.230538 4.899073 4.225838 17 H 2.178380 2.513676 4.188785 4.119198 3.307587 18 C 2.538600 3.511183 2.226292 3.304303 3.864822 19 H 3.294164 4.204602 2.574644 4.241280 4.899428 20 H 3.296341 4.192528 2.539893 3.345532 4.153731 21 C 3.317425 3.886922 3.842008 3.683146 3.701291 22 H 4.314061 4.770903 4.713770 4.665136 4.688801 23 H 3.358491 3.910778 3.861956 3.021985 3.046510 11 12 13 14 15 11 O 0.000000 12 O 2.292479 0.000000 13 C 1.440409 2.390703 0.000000 14 H 2.013764 3.143823 1.107620 0.000000 15 C 3.786100 4.231370 2.477284 2.794517 0.000000 16 H 4.077468 4.702445 2.714865 2.570768 1.104496 17 H 4.631055 5.168322 3.447808 3.786969 1.103384 18 C 4.224435 3.784369 2.921619 3.408169 1.547704 19 H 4.669882 4.073493 3.302891 3.501855 2.197470 20 H 5.179364 4.631627 3.942119 4.478585 2.193785 21 C 1.446184 1.413029 2.347903 3.141459 4.506090 22 H 2.065693 2.032183 3.193013 3.755524 5.512447 23 H 2.093457 2.048952 2.875921 3.843856 4.614937 16 17 18 19 20 16 H 0.000000 17 H 1.766037 0.000000 18 C 2.200005 2.192366 0.000000 19 H 2.334882 2.925543 1.105318 0.000000 20 H 2.915587 2.321580 1.102698 1.760820 0.000000 21 C 4.996571 5.344734 4.499097 4.974281 5.350651 22 H 5.898602 6.386371 5.501531 5.869492 6.385895 23 H 5.300339 5.282409 4.609893 5.283185 5.294810 21 22 23 21 C 0.000000 22 H 1.098129 0.000000 23 H 1.097757 1.861509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711486 1.306847 0.079509 2 6 0 -0.434273 0.760004 -0.814554 3 1 0 -0.415425 1.195670 -1.827979 4 6 0 0.596586 -0.644166 1.482073 5 6 0 0.582718 0.687624 1.462534 6 6 0 0.732553 -1.297403 0.119271 7 1 0 0.736941 -2.402617 0.180565 8 1 0 0.674597 2.411940 0.117243 9 1 0 0.488249 1.335482 2.318415 10 1 0 0.512775 -1.268102 2.355917 11 8 0 -1.712557 -1.159102 -0.286074 12 8 0 -1.726202 1.133336 -0.285162 13 6 0 -0.414661 -0.798978 -0.796518 14 1 0 -0.385145 -1.275559 -1.795928 15 6 0 2.046416 -0.769010 -0.515209 16 1 0 2.170307 -1.186049 -1.530413 17 1 0 2.904331 -1.133820 0.075005 18 6 0 2.032197 0.778252 -0.549360 19 1 0 2.133953 1.147886 -1.586060 20 1 0 2.896288 1.186557 0.000710 21 6 0 -2.311646 0.004022 0.330108 22 1 0 -3.379311 0.007044 0.073260 23 1 0 -2.075738 0.024535 1.402021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0298504 1.1737817 1.0672423 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4725367645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.007040 0.001300 -0.007744 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.113160112917 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001017218 -0.002842026 -0.001469290 2 6 0.002994719 0.002999039 -0.001212535 3 1 -0.000531635 0.000790223 0.001175043 4 6 -0.006130609 -0.003021279 -0.009655043 5 6 0.004530789 0.007428026 0.009637801 6 6 0.001567139 -0.001632841 -0.000641617 7 1 -0.000676389 -0.000901208 0.000495183 8 1 0.000552842 0.000738216 -0.000518413 9 1 0.000608356 0.000366625 0.000798943 10 1 -0.000085688 -0.000748091 -0.001109246 11 8 -0.002037185 -0.004487098 0.001179096 12 8 0.004687069 0.016248246 0.005828800 13 6 -0.001517788 -0.000201634 0.002122199 14 1 0.000849008 0.000280574 0.000672716 15 6 0.000360102 0.001851296 0.000346588 16 1 0.000921474 0.000061199 0.000454129 17 1 0.000690212 0.000328086 -0.000182483 18 6 -0.001435309 0.000615978 0.000831815 19 1 0.000197852 -0.000921904 -0.000268197 20 1 0.000439159 -0.000865654 -0.000037786 21 6 -0.005110895 -0.011868851 -0.005377581 22 1 -0.001367136 -0.000782157 -0.001301463 23 1 -0.000523303 -0.003434763 -0.001768660 ------------------------------------------------------------------- Cartesian Forces: Max 0.016248246 RMS 0.003675259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018288149 RMS 0.001988319 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.20D-03 DEPred=-2.50D-03 R= 4.81D-01 Trust test= 4.81D-01 RLast= 2.67D-01 DXMaxT set to 2.46D+00 ITU= 0 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00259 0.00427 0.00541 Eigenvalues --- 0.00859 0.01707 0.02434 0.02629 0.03405 Eigenvalues --- 0.03756 0.04353 0.04635 0.04693 0.04804 Eigenvalues --- 0.04848 0.05033 0.05267 0.06576 0.06865 Eigenvalues --- 0.07314 0.07620 0.07729 0.07810 0.07866 Eigenvalues --- 0.07954 0.08173 0.08600 0.09062 0.09537 Eigenvalues --- 0.09791 0.10706 0.11668 0.11884 0.12893 Eigenvalues --- 0.13683 0.15664 0.15963 0.16093 0.17125 Eigenvalues --- 0.18906 0.19869 0.21499 0.22311 0.23188 Eigenvalues --- 0.24037 0.26830 0.28291 0.32834 0.35133 Eigenvalues --- 0.36005 0.36579 0.36708 0.37189 0.37213 Eigenvalues --- 0.37230 0.37232 0.37249 0.37337 0.37410 Eigenvalues --- 0.37917 0.42123 0.55166 RFO step: Lambda=-1.48124307D-03 EMin= 2.29825044D-03 Quartic linear search produced a step of -0.32785. Iteration 1 RMS(Cart)= 0.01703837 RMS(Int)= 0.00019026 Iteration 2 RMS(Cart)= 0.00018711 RMS(Int)= 0.00008487 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93434 0.00136 0.00200 -0.00411 -0.00204 2.93230 R2 2.87386 -0.00311 0.01132 -0.04007 -0.02873 2.84513 R3 2.09070 0.00002 -0.00099 0.00061 -0.00039 2.09032 R4 2.93922 -0.00146 -0.00470 0.00503 0.00036 2.93958 R5 2.08487 0.00119 -0.00246 0.00610 0.00363 2.08850 R6 2.73110 0.00057 -0.00174 -0.00612 -0.00775 2.72335 R7 2.94648 0.00252 0.00416 0.00601 0.01017 2.95665 R8 2.51713 0.01121 0.01051 -0.00921 0.00135 2.51847 R9 2.86743 -0.00230 -0.00409 0.00377 -0.00030 2.86712 R10 2.03523 0.00109 -0.00139 0.00276 0.00137 2.03660 R11 2.03633 0.00069 -0.00059 -0.00041 -0.00100 2.03533 R12 2.09178 0.00021 -0.00097 0.00203 0.00105 2.09283 R13 2.92950 0.00180 0.00075 0.00274 0.00339 2.93289 R14 2.93243 0.00255 0.00661 -0.00513 0.00146 2.93389 R15 2.72198 0.00433 0.00229 0.00600 0.00822 2.73019 R16 2.73289 -0.00259 0.00389 -0.01963 -0.01577 2.71713 R17 2.67024 0.01829 0.03320 0.04708 0.08020 2.75044 R18 2.09310 -0.00069 -0.00014 -0.00175 -0.00189 2.09121 R19 2.08719 -0.00070 0.00143 -0.00455 -0.00312 2.08408 R20 2.08509 0.00054 -0.00090 0.00307 0.00218 2.08727 R21 2.92474 -0.00055 -0.00134 -0.00089 -0.00221 2.92253 R22 2.08875 -0.00097 0.00051 -0.00408 -0.00358 2.08517 R23 2.08380 0.00039 -0.00192 0.00486 0.00294 2.08674 R24 2.07516 0.00063 -0.00127 0.00121 -0.00006 2.07511 R25 2.07446 0.00212 0.00054 0.00143 0.00197 2.07643 A1 1.89415 0.00060 0.00053 0.00500 0.00554 1.89969 A2 1.92496 0.00039 0.00257 -0.00425 -0.00175 1.92321 A3 1.84841 -0.00029 -0.00167 0.00534 0.00370 1.85211 A4 1.95290 -0.00043 -0.00527 0.01296 0.00766 1.96055 A5 1.87676 0.00006 0.00058 -0.00430 -0.00375 1.87302 A6 1.96229 -0.00030 0.00336 -0.01460 -0.01123 1.95106 A7 1.95759 -0.00020 0.00346 -0.00693 -0.00346 1.95413 A8 1.93662 0.00089 -0.00182 0.01306 0.01134 1.94796 A9 1.91365 0.00060 0.00207 -0.00245 -0.00052 1.91313 A10 1.82321 -0.00034 0.00697 -0.02417 -0.01723 1.80597 A11 1.98804 0.00005 -0.00825 0.02325 0.01502 2.00306 A12 1.83930 -0.00106 -0.00270 -0.00289 -0.00550 1.83380 A13 2.00225 -0.00136 -0.00289 0.00659 0.00362 2.00587 A14 2.20226 0.00143 0.00155 -0.00304 -0.00172 2.20054 A15 2.07863 -0.00007 0.00136 -0.00326 -0.00213 2.07650 A16 2.00376 -0.00051 -0.00107 0.00070 -0.00031 2.00346 A17 2.07709 -0.00055 0.00153 -0.00264 -0.00120 2.07589 A18 2.20233 0.00106 -0.00045 0.00198 0.00143 2.20376 A19 1.96109 -0.00034 -0.00282 0.00381 0.00097 1.96207 A20 1.90270 0.00065 0.00277 -0.00473 -0.00195 1.90074 A21 1.87182 -0.00050 0.00122 -0.00504 -0.00381 1.86801 A22 1.93550 -0.00038 0.00195 -0.00969 -0.00773 1.92777 A23 1.93828 0.00086 -0.00289 0.01333 0.01047 1.94875 A24 1.84996 -0.00028 -0.00006 0.00217 0.00209 1.85205 A25 1.89988 0.00079 0.00587 -0.00977 -0.00402 1.89586 A26 1.90013 -0.00037 0.00727 -0.01655 -0.00912 1.89101 A27 1.91518 -0.00042 -0.00272 -0.00151 -0.00408 1.91109 A28 1.81599 0.00289 0.00549 0.01340 0.01898 1.83497 A29 2.00436 -0.00118 -0.00175 -0.00421 -0.00613 1.99823 A30 1.95744 -0.00093 0.00857 -0.02296 -0.01445 1.94299 A31 1.95516 0.00027 -0.00158 0.00050 -0.00106 1.95410 A32 1.80924 -0.00049 -0.00714 0.01505 0.00791 1.81715 A33 1.92008 0.00044 -0.00178 0.00896 0.00720 1.92727 A34 1.90396 0.00010 0.00154 -0.00205 -0.00055 1.90341 A35 1.91947 0.00040 0.00228 -0.00637 -0.00410 1.91537 A36 1.85419 0.00002 -0.00111 0.00215 0.00104 1.85522 A37 1.93716 -0.00091 -0.00400 0.00981 0.00578 1.94294 A38 1.92781 -0.00004 0.00297 -0.01232 -0.00930 1.91851 A39 1.91626 0.00114 -0.00090 0.00483 0.00394 1.92020 A40 1.92169 -0.00018 -0.00103 0.00385 0.00276 1.92446 A41 1.91544 -0.00065 0.00346 -0.01276 -0.00930 1.90614 A42 1.93282 -0.00070 -0.00293 0.01063 0.00767 1.94049 A43 1.93047 -0.00011 0.00406 -0.01623 -0.01218 1.91829 A44 1.84617 0.00045 -0.00270 0.00949 0.00683 1.85300 A45 1.86046 -0.00245 -0.01041 0.00663 -0.00376 1.85669 A46 1.88107 -0.00158 -0.00718 0.00352 -0.00381 1.87726 A47 1.91989 -0.00114 0.00627 -0.01923 -0.01294 1.90696 A48 1.87421 0.00223 0.01237 -0.01401 -0.00149 1.87272 A49 1.89780 0.00342 -0.00222 0.02518 0.02281 1.92060 A50 2.02336 -0.00065 0.00023 -0.00135 -0.00120 2.02216 D1 3.11178 -0.00050 0.01151 -0.02862 -0.01712 3.09466 D2 1.08004 -0.00053 0.00173 -0.00246 -0.00067 1.07937 D3 -0.94455 -0.00012 0.00485 -0.00510 -0.00028 -0.94483 D4 0.96676 -0.00061 0.01607 -0.04529 -0.02920 0.93756 D5 -1.06498 -0.00064 0.00630 -0.01914 -0.01275 -1.07773 D6 -3.08957 -0.00023 0.00942 -0.02177 -0.01237 -3.10193 D7 -1.16073 -0.00030 0.01158 -0.02854 -0.01694 -1.17766 D8 3.09072 -0.00032 0.00181 -0.00238 -0.00049 3.09023 D9 1.06613 0.00009 0.00493 -0.00501 -0.00010 1.06603 D10 0.99409 -0.00030 -0.00599 0.01056 0.00462 0.99871 D11 -2.14481 -0.00036 -0.00592 -0.00499 -0.01086 -2.15566 D12 3.12213 0.00033 -0.00580 0.01699 0.01126 3.13339 D13 -0.01676 0.00026 -0.00573 0.00144 -0.00422 -0.02098 D14 -0.99805 -0.00029 -0.00460 0.00405 -0.00052 -0.99857 D15 2.14624 -0.00036 -0.00453 -0.01150 -0.01601 2.13024 D16 -1.08139 0.00028 -0.00227 0.01049 0.00822 -1.07317 D17 1.05104 0.00003 -0.00716 0.02949 0.02232 1.07336 D18 3.07637 0.00010 -0.00902 0.03579 0.02674 3.10311 D19 0.94113 0.00086 -0.00221 0.01682 0.01463 0.95576 D20 3.07356 0.00061 -0.00710 0.03583 0.02872 3.10229 D21 -1.18430 0.00068 -0.00896 0.04212 0.03315 -1.15115 D22 3.09841 0.00016 -0.00627 0.02063 0.01439 3.11281 D23 -1.05234 -0.00009 -0.01117 0.03963 0.02849 -1.02385 D24 0.97299 -0.00002 -0.01302 0.04592 0.03291 1.00590 D25 -1.82331 -0.00023 -0.01693 0.03447 0.01744 -1.80587 D26 2.34694 -0.00026 -0.02436 0.05038 0.02602 2.37296 D27 0.24674 0.00033 -0.01698 0.03668 0.01950 0.26624 D28 0.01014 -0.00059 -0.00314 -0.00229 -0.00544 0.00469 D29 2.10766 -0.00027 0.00870 -0.02247 -0.01385 2.09380 D30 -2.21046 0.00034 0.00265 0.00169 0.00429 -2.20617 D31 2.21987 -0.00033 -0.00321 0.00442 0.00124 2.22111 D32 -1.96579 -0.00001 0.00863 -0.01576 -0.00718 -1.97297 D33 -0.00072 0.00060 0.00258 0.00840 0.01096 0.01024 D34 -2.07522 -0.00136 -0.00054 -0.01481 -0.01545 -2.09068 D35 0.02230 -0.00104 0.01131 -0.03500 -0.02387 -0.00157 D36 1.98737 -0.00042 0.00526 -0.01083 -0.00573 1.98164 D37 -0.00426 0.00006 0.00491 -0.00958 -0.00461 -0.00887 D38 3.13441 0.00013 0.00483 0.00727 0.01218 -3.13659 D39 -3.13563 -0.00033 0.00291 -0.04348 -0.04055 3.10700 D40 0.00304 -0.00026 0.00284 -0.02664 -0.02375 -0.02071 D41 -3.13879 -0.00018 -0.00968 0.02404 0.01433 -3.12447 D42 -0.98596 -0.00043 -0.00713 0.01085 0.00373 -0.98224 D43 1.00968 -0.00069 -0.00516 0.00842 0.00323 1.01291 D44 -0.00664 0.00020 -0.00784 0.05536 0.04753 0.04088 D45 2.14619 -0.00006 -0.00529 0.04217 0.03692 2.18311 D46 -2.14136 -0.00032 -0.00331 0.03974 0.03643 -2.10493 D47 0.93117 0.00127 0.00803 -0.01186 -0.00380 0.92737 D48 -1.07800 -0.00148 -0.00217 -0.01392 -0.01610 -1.09410 D49 -3.10414 -0.00043 0.00234 -0.01830 -0.01602 -3.12016 D50 3.09917 0.00103 0.00774 -0.01687 -0.00909 3.09008 D51 1.09000 -0.00172 -0.00247 -0.01893 -0.02139 1.06861 D52 -0.93614 -0.00067 0.00205 -0.02331 -0.02131 -0.95745 D53 -1.07863 0.00168 0.00530 -0.00486 0.00048 -1.07815 D54 -3.08781 -0.00106 -0.00491 -0.00692 -0.01182 -3.09962 D55 1.16924 -0.00001 -0.00039 -0.01130 -0.01174 1.15750 D56 -3.10176 -0.00019 -0.00034 0.00464 0.00429 -3.09747 D57 1.15399 -0.00052 0.00112 -0.00183 -0.00073 1.15326 D58 -0.96283 -0.00077 -0.00503 0.01866 0.01360 -0.94923 D59 1.03258 0.00003 0.00412 -0.00504 -0.00091 1.03166 D60 -0.99486 -0.00029 0.00558 -0.01150 -0.00593 -1.00079 D61 -3.11168 -0.00055 -0.00057 0.00899 0.00840 -3.10329 D62 -1.07100 0.00018 0.00342 -0.00212 0.00126 -1.06974 D63 -3.09843 -0.00014 0.00487 -0.00859 -0.00376 -3.10219 D64 1.06793 -0.00040 -0.00127 0.01190 0.01057 1.07850 D65 -0.27760 -0.00076 -0.00464 0.01494 0.01017 -0.26743 D66 1.79116 0.00000 0.00005 0.00955 0.00919 1.80034 D67 -2.37951 -0.00048 -0.00188 0.00737 0.00514 -2.37437 D68 0.44201 -0.00053 -0.01030 0.00695 -0.00357 0.43844 D69 2.44952 0.00009 -0.00441 -0.00426 -0.00893 2.44059 D70 -1.61262 -0.00261 -0.00496 -0.01657 -0.02166 -1.63428 D71 -0.42405 -0.00056 0.01712 -0.03235 -0.01519 -0.43924 D72 -2.43619 0.00139 0.02483 -0.03294 -0.00828 -2.44447 D73 1.64509 -0.00144 0.01776 -0.03820 -0.02059 1.62450 D74 0.01178 0.00006 0.00285 -0.01583 -0.01301 -0.00123 D75 -2.11402 -0.00001 0.00662 -0.03090 -0.02430 -2.13831 D76 2.12820 -0.00007 0.00928 -0.03914 -0.02985 2.09835 D77 2.14059 0.00028 -0.00052 -0.00229 -0.00284 2.13774 D78 0.01479 0.00021 0.00325 -0.01736 -0.01413 0.00066 D79 -2.02618 0.00015 0.00590 -0.02560 -0.01969 -2.04586 D80 -2.09070 -0.00029 -0.00254 -0.00127 -0.00385 -2.09455 D81 2.06669 -0.00036 0.00123 -0.01634 -0.01513 2.05156 D82 0.02572 -0.00042 0.00389 -0.02458 -0.02069 0.00503 Item Value Threshold Converged? Maximum Force 0.018288 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.078049 0.001800 NO RMS Displacement 0.017043 0.001200 NO Predicted change in Energy=-1.131280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617728 0.224016 -0.162590 2 6 0 -3.164466 0.276379 -0.050116 3 1 0 -3.523860 1.279466 0.243295 4 6 0 -1.740591 -1.673181 -1.615535 5 6 0 -1.201991 -1.183315 -0.499257 6 6 0 -2.683706 -0.729545 -2.338052 7 1 0 -3.120148 -1.184018 -3.248812 8 1 0 -1.154315 0.586464 0.774129 9 1 0 -0.509035 -1.691494 0.150052 10 1 0 -1.546617 -2.644293 -2.040737 11 8 0 -4.598206 -1.422259 -0.930301 12 8 0 -3.648988 -0.576125 1.005986 13 6 0 -3.805799 -0.292756 -1.358826 14 1 0 -4.537387 0.382259 -1.842296 15 6 0 -1.876593 0.554753 -2.669036 16 1 0 -2.524629 1.301253 -3.157973 17 1 0 -1.085635 0.305623 -3.398639 18 6 0 -1.242438 1.120722 -1.377022 19 1 0 -1.563798 2.160976 -1.197730 20 1 0 -0.143430 1.151795 -1.479936 21 6 0 -4.202847 -1.780428 0.404911 22 1 0 -5.113633 -2.034787 0.963115 23 1 0 -3.434994 -2.564971 0.357410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551705 0.000000 3 H 2.216316 1.105187 0.000000 4 C 2.392802 2.877281 3.918345 0.000000 5 C 1.505577 2.486713 3.465220 1.332717 0.000000 6 C 2.603502 2.545126 3.377179 1.517217 2.404694 7 H 3.710065 3.516586 4.292615 2.193183 3.352518 8 H 1.106148 2.194593 2.525229 3.340690 2.180804 9 H 2.235202 3.311179 4.233730 2.152757 1.077050 10 H 3.429240 3.887201 4.951987 1.077720 2.151601 11 O 3.490394 2.390754 3.135421 2.949317 3.431788 12 O 2.476250 1.441137 2.010117 3.423141 2.936364 13 C 2.546701 1.564591 2.262335 2.497311 2.883014 14 H 3.372070 2.260096 2.486344 3.478265 3.921688 15 C 2.541391 2.931698 3.423503 2.468209 2.860754 16 H 3.309868 3.334447 3.545076 3.441089 3.871850 17 H 3.280517 3.941447 4.489654 2.743008 3.261425 18 C 1.555560 2.483503 2.802769 2.847971 2.465906 19 H 2.196870 2.725961 2.587558 3.860904 3.435557 20 H 2.183971 3.455054 3.796463 3.248046 2.744999 21 C 3.320044 2.348561 3.138486 3.186913 3.190486 22 H 4.311700 3.188632 3.745636 4.261175 4.261981 23 H 3.369169 2.883146 3.847156 2.749328 2.762092 6 7 8 9 10 6 C 0.000000 7 H 1.107479 0.000000 8 H 3.708988 4.814889 0.000000 9 H 3.441687 4.315984 2.448460 0.000000 10 H 2.246693 2.463300 4.302925 2.604604 0.000000 11 O 2.475263 2.759874 4.335947 4.238039 3.469673 12 O 3.483949 4.330417 2.762022 3.440346 4.240261 13 C 1.552019 2.199207 3.514668 3.886108 3.331461 14 H 2.217659 2.537730 4.281653 4.949497 4.259589 15 C 1.552548 2.214926 3.518249 3.855270 3.276819 16 H 2.195841 2.557238 4.224939 4.895119 4.215692 17 H 2.179506 2.526009 4.182772 4.112682 3.280001 18 C 2.534624 3.513007 2.218253 3.283047 3.835150 19 H 3.302974 4.221154 2.556363 4.215515 4.878685 20 H 3.275486 4.176816 2.534224 3.297699 4.085794 21 C 3.306961 3.857153 3.877118 3.703662 3.712548 22 H 4.301849 4.736889 4.752144 4.688416 4.703002 23 H 3.346452 3.874402 3.912377 3.060588 3.053419 11 12 13 14 15 11 O 0.000000 12 O 2.316499 0.000000 13 C 1.444756 2.386886 0.000000 14 H 2.022800 3.133762 1.106621 0.000000 15 C 3.786682 4.233918 2.481282 2.791608 0.000000 16 H 4.084087 4.703966 2.723820 2.574247 1.102847 17 H 4.627788 5.171942 3.452273 3.787171 1.104536 18 C 4.234087 3.788074 2.927297 3.408591 1.546536 19 H 4.703055 4.086087 3.327660 3.524419 2.200576 20 H 5.174252 4.631895 3.938825 4.475527 2.185011 21 C 1.437841 1.455472 2.341278 3.136730 4.507071 22 H 2.055694 2.067539 3.183789 3.747600 5.511504 23 H 2.077752 2.102844 2.871571 3.839289 4.617431 16 17 18 19 20 16 H 0.000000 17 H 1.766325 0.000000 18 C 2.201906 2.185385 0.000000 19 H 2.346246 2.918042 1.103425 0.000000 20 H 2.916891 2.298952 1.104253 1.765087 0.000000 21 C 5.000732 5.341874 4.511760 5.006766 5.350649 22 H 5.900464 6.381785 5.515399 5.905507 6.389501 23 H 5.304184 5.278987 4.626001 5.315488 5.293825 21 22 23 21 C 0.000000 22 H 1.098099 0.000000 23 H 1.098800 1.861667 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725017 1.302251 0.087424 2 6 0 -0.426428 0.778002 -0.810979 3 1 0 -0.406376 1.234761 -1.817163 4 6 0 0.594285 -0.644814 1.472108 5 6 0 0.592675 0.687799 1.455524 6 6 0 0.716887 -1.301143 0.109702 7 1 0 0.696471 -2.406782 0.170156 8 1 0 0.710715 2.407825 0.120053 9 1 0 0.519338 1.335546 2.312893 10 1 0 0.540261 -1.268721 2.349207 11 8 0 -1.723673 -1.158115 -0.277768 12 8 0 -1.717253 1.158309 -0.295215 13 6 0 -0.429400 -0.786556 -0.801334 14 1 0 -0.400718 -1.251548 -1.805112 15 6 0 2.036543 -0.786396 -0.525866 16 1 0 2.159489 -1.195965 -1.542434 17 1 0 2.891423 -1.161073 0.064725 18 6 0 2.041985 0.760081 -0.538208 19 1 0 2.167255 1.150181 -1.562746 20 1 0 2.902308 1.137740 0.041958 21 6 0 -2.316317 -0.004521 0.343022 22 1 0 -3.384368 -0.003013 0.087901 23 1 0 -2.079861 -0.008726 1.416070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0263265 1.1734188 1.0635883 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1883024778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001862 -0.000769 0.003530 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.113586961942 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001526702 0.004953619 0.000864732 2 6 -0.002432900 -0.000236471 -0.001585162 3 1 -0.000459551 0.000732520 -0.001209475 4 6 -0.004190431 -0.004209064 -0.011352880 5 6 0.006566631 0.000099349 0.007225546 6 6 0.000427157 -0.001041538 0.000296098 7 1 0.000172628 -0.000293604 0.000377347 8 1 0.000603954 0.000604947 0.000509867 9 1 0.000785525 -0.000823924 0.001030917 10 1 -0.001103371 -0.000977656 -0.000274749 11 8 0.000439433 0.002434528 0.001441527 12 8 -0.004210919 -0.009533293 -0.004430425 13 6 0.000765821 0.001030420 0.001355365 14 1 0.000180409 -0.000267425 0.000858768 15 6 0.000634952 0.000274778 0.000081786 16 1 0.000323458 0.000149592 0.000532555 17 1 -0.000046898 0.000277129 -0.000568542 18 6 0.000036005 0.001028958 0.000247909 19 1 -0.000167865 -0.000524090 -0.000413898 20 1 0.000276469 0.000229325 0.000345832 21 6 0.001898250 0.004312620 0.003483122 22 1 0.000442965 0.000941899 -0.000070084 23 1 0.000584982 0.000837384 0.001253844 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352880 RMS 0.002656627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010524909 RMS 0.001424491 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.27D-04 DEPred=-1.13D-03 R= 3.77D-01 Trust test= 3.77D-01 RLast= 1.89D-01 DXMaxT set to 2.46D+00 ITU= 0 0 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00242 0.00260 0.00433 0.00550 Eigenvalues --- 0.00865 0.01454 0.02397 0.02643 0.03384 Eigenvalues --- 0.03753 0.04359 0.04633 0.04696 0.04817 Eigenvalues --- 0.04843 0.05034 0.05258 0.06585 0.06807 Eigenvalues --- 0.07441 0.07624 0.07776 0.07880 0.07948 Eigenvalues --- 0.08018 0.08189 0.08631 0.09309 0.09589 Eigenvalues --- 0.09823 0.10966 0.11767 0.11906 0.12893 Eigenvalues --- 0.14615 0.15854 0.15975 0.16606 0.18329 Eigenvalues --- 0.19837 0.21490 0.21813 0.22673 0.23882 Eigenvalues --- 0.26647 0.27338 0.30601 0.32680 0.35116 Eigenvalues --- 0.35876 0.36575 0.36600 0.37202 0.37215 Eigenvalues --- 0.37231 0.37242 0.37282 0.37378 0.37570 Eigenvalues --- 0.37929 0.42787 0.60313 RFO step: Lambda=-4.94058888D-04 EMin= 2.30762566D-03 Quartic linear search produced a step of -0.38432. Iteration 1 RMS(Cart)= 0.01449748 RMS(Int)= 0.00030050 Iteration 2 RMS(Cart)= 0.00028493 RMS(Int)= 0.00007845 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93230 0.00209 0.00079 0.00298 0.00374 2.93604 R2 2.84513 0.00507 0.01104 0.01067 0.02170 2.86683 R3 2.09032 0.00088 0.00015 0.00080 0.00095 2.09127 R4 2.93958 0.00030 -0.00014 -0.00248 -0.00265 2.93694 R5 2.08850 0.00049 -0.00140 0.00149 0.00009 2.08860 R6 2.72335 0.00170 0.00298 0.00219 0.00517 2.72853 R7 2.95665 -0.00313 -0.00391 -0.01292 -0.01686 2.93979 R8 2.51847 0.01052 -0.00052 0.01404 0.01361 2.53209 R9 2.86712 -0.00096 0.00012 -0.00408 -0.00387 2.86326 R10 2.03660 0.00079 -0.00052 0.00090 0.00038 2.03697 R11 2.03533 0.00152 0.00038 0.00116 0.00154 2.03687 R12 2.09283 -0.00026 -0.00041 -0.00019 -0.00060 2.09223 R13 2.93289 0.00172 -0.00130 0.00359 0.00229 2.93518 R14 2.93389 0.00165 -0.00056 0.00649 0.00592 2.93981 R15 2.73019 -0.00064 -0.00316 0.00280 -0.00035 2.72984 R16 2.71713 0.00045 0.00606 -0.00756 -0.00151 2.71562 R17 2.75044 -0.00894 -0.03082 0.00579 -0.02504 2.72540 R18 2.09121 -0.00066 0.00073 -0.00139 -0.00066 2.09055 R19 2.08408 -0.00032 0.00120 -0.00118 0.00001 2.08409 R20 2.08727 0.00028 -0.00084 0.00084 0.00000 2.08727 R21 2.92253 0.00087 0.00085 -0.00140 -0.00060 2.92193 R22 2.08517 -0.00051 0.00138 -0.00155 -0.00017 2.08500 R23 2.08674 0.00025 -0.00113 0.00088 -0.00025 2.08649 R24 2.07511 -0.00062 0.00002 -0.00083 -0.00081 2.07430 R25 2.07643 -0.00024 -0.00076 0.00128 0.00052 2.07695 A1 1.89969 0.00033 -0.00213 0.00428 0.00215 1.90184 A2 1.92321 0.00059 0.00067 0.00198 0.00265 1.92586 A3 1.85211 -0.00099 -0.00142 -0.00087 -0.00226 1.84985 A4 1.96055 -0.00028 -0.00294 0.00121 -0.00171 1.95884 A5 1.87302 0.00028 0.00144 -0.00249 -0.00107 1.87195 A6 1.95106 0.00003 0.00432 -0.00412 0.00019 1.95125 A7 1.95413 -0.00043 0.00133 0.00013 0.00146 1.95559 A8 1.94796 0.00079 -0.00436 0.00443 0.00008 1.94804 A9 1.91313 0.00071 0.00020 0.00169 0.00187 1.91500 A10 1.80597 0.00065 0.00662 -0.00136 0.00523 1.81120 A11 2.00306 -0.00080 -0.00577 -0.00250 -0.00826 1.99480 A12 1.83380 -0.00090 0.00211 -0.00242 -0.00030 1.83350 A13 2.00587 -0.00115 -0.00139 -0.00358 -0.00515 2.00072 A14 2.20054 0.00128 0.00066 0.00370 0.00377 2.20430 A15 2.07650 -0.00012 0.00082 0.00091 0.00113 2.07763 A16 2.00346 -0.00199 0.00012 -0.00286 -0.00275 2.00070 A17 2.07589 0.00102 0.00046 0.00147 0.00166 2.07755 A18 2.20376 0.00098 -0.00055 0.00176 0.00093 2.20470 A19 1.96207 -0.00158 -0.00037 -0.00295 -0.00336 1.95871 A20 1.90074 0.00127 0.00075 0.00056 0.00134 1.90208 A21 1.86801 0.00092 0.00146 0.00099 0.00249 1.87051 A22 1.92777 0.00043 0.00297 -0.00332 -0.00035 1.92742 A23 1.94875 0.00079 -0.00402 0.00427 0.00024 1.94898 A24 1.85205 -0.00181 -0.00080 0.00074 -0.00008 1.85197 A25 1.89586 0.00098 0.00155 0.00221 0.00373 1.89959 A26 1.89101 0.00213 0.00351 0.00418 0.00765 1.89865 A27 1.91109 0.00144 0.00157 0.00213 0.00368 1.91477 A28 1.83497 -0.00129 -0.00729 0.00516 -0.00215 1.83282 A29 1.99823 -0.00086 0.00236 -0.00675 -0.00438 1.99386 A30 1.94299 0.00075 0.00556 0.00079 0.00633 1.94932 A31 1.95410 -0.00035 0.00041 0.00003 0.00047 1.95457 A32 1.81715 0.00022 -0.00304 -0.00108 -0.00413 1.81301 A33 1.92727 0.00020 -0.00277 0.00201 -0.00074 1.92653 A34 1.90341 -0.00029 0.00021 0.00187 0.00209 1.90550 A35 1.91537 0.00068 0.00158 0.00086 0.00242 1.91779 A36 1.85522 0.00002 -0.00040 -0.00077 -0.00117 1.85405 A37 1.94294 -0.00131 -0.00222 -0.00438 -0.00660 1.93634 A38 1.91851 0.00070 0.00358 0.00048 0.00407 1.92258 A39 1.92020 0.00024 -0.00151 -0.00090 -0.00245 1.91775 A40 1.92446 -0.00007 -0.00106 0.00205 0.00101 1.92546 A41 1.90614 -0.00006 0.00357 -0.00226 0.00136 1.90749 A42 1.94049 -0.00070 -0.00295 -0.00091 -0.00382 1.93667 A43 1.91829 0.00055 0.00468 0.00015 0.00485 1.92313 A44 1.85300 0.00004 -0.00262 0.00191 -0.00073 1.85226 A45 1.85669 -0.00110 0.00145 -0.00185 -0.00044 1.85625 A46 1.87726 0.00027 0.00146 -0.00419 -0.00271 1.87455 A47 1.90696 0.00174 0.00497 0.00055 0.00554 1.91250 A48 1.87272 -0.00068 0.00057 -0.00341 -0.00281 1.86990 A49 1.92060 -0.00081 -0.00876 0.00704 -0.00172 1.91889 A50 2.02216 0.00042 0.00046 0.00132 0.00182 2.02398 D1 3.09466 0.00057 0.00658 0.00508 0.01168 3.10634 D2 1.07937 -0.00046 0.00026 0.00389 0.00416 1.08353 D3 -0.94483 -0.00026 0.00011 0.00321 0.00334 -0.94149 D4 0.93756 0.00032 0.01122 -0.00058 0.01064 0.94820 D5 -1.07773 -0.00072 0.00490 -0.00177 0.00312 -1.07461 D6 -3.10193 -0.00051 0.00475 -0.00245 0.00230 -3.09963 D7 -1.17766 0.00056 0.00651 0.00380 0.01031 -1.16736 D8 3.09023 -0.00048 0.00019 0.00261 0.00279 3.09302 D9 1.06603 -0.00028 0.00004 0.00192 0.00196 1.06799 D10 0.99871 -0.00108 -0.00178 -0.01547 -0.01724 0.98148 D11 -2.15566 -0.00051 0.00417 0.01334 0.01753 -2.13814 D12 3.13339 -0.00029 -0.00433 -0.00916 -0.01351 3.11989 D13 -0.02098 0.00028 0.00162 0.01966 0.02126 0.00028 D14 -0.99857 -0.00024 0.00020 -0.01530 -0.01511 -1.01368 D15 2.13024 0.00033 0.00615 0.01352 0.01965 2.14989 D16 -1.07317 0.00069 -0.00316 -0.00489 -0.00807 -1.08124 D17 1.07336 -0.00007 -0.00858 -0.00526 -0.01385 1.05951 D18 3.10311 -0.00010 -0.01028 -0.00309 -0.01337 3.08974 D19 0.95576 0.00072 -0.00562 -0.00158 -0.00721 0.94855 D20 3.10229 -0.00004 -0.01104 -0.00195 -0.01300 3.08929 D21 -1.15115 -0.00007 -0.01274 0.00022 -0.01251 -1.16366 D22 3.11281 0.00058 -0.00553 -0.00441 -0.00997 3.10284 D23 -1.02385 -0.00018 -0.01095 -0.00478 -0.01575 -1.03961 D24 1.00590 -0.00021 -0.01265 -0.00262 -0.01527 0.99063 D25 -1.80587 -0.00030 -0.00670 -0.01206 -0.01874 -1.82461 D26 2.37296 -0.00058 -0.01000 -0.01366 -0.02369 2.34927 D27 0.26624 0.00042 -0.00749 -0.00916 -0.01665 0.24960 D28 0.00469 0.00044 0.00209 0.00062 0.00273 0.00742 D29 2.09380 0.00134 0.00532 0.00555 0.01089 2.10469 D30 -2.20617 0.00038 -0.00165 0.00408 0.00247 -2.20370 D31 2.22111 -0.00018 -0.00048 0.00024 -0.00025 2.22086 D32 -1.97297 0.00071 0.00276 0.00517 0.00791 -1.96506 D33 0.01024 -0.00024 -0.00421 0.00370 -0.00051 0.00973 D34 -2.09068 -0.00035 0.00594 -0.00411 0.00184 -2.08884 D35 -0.00157 0.00055 0.00917 0.00082 0.01000 0.00843 D36 1.98164 -0.00041 0.00220 -0.00065 0.00158 1.98322 D37 -0.00887 0.00015 0.00177 0.01770 0.01942 0.01055 D38 -3.13659 -0.00046 -0.00468 -0.01357 -0.01830 3.12829 D39 3.10700 0.00077 0.01558 0.06516 0.08077 -3.09541 D40 -0.02071 0.00016 0.00913 0.03389 0.04305 0.02233 D41 -3.12447 0.00038 -0.00551 -0.00560 -0.01114 -3.13560 D42 -0.98224 0.00077 -0.00143 -0.01141 -0.01288 -0.99512 D43 1.01291 -0.00024 -0.00124 -0.00977 -0.01103 1.00188 D44 0.04088 -0.00022 -0.01827 -0.04950 -0.06774 -0.02686 D45 2.18311 0.00017 -0.01419 -0.05531 -0.06949 2.11363 D46 -2.10493 -0.00084 -0.01400 -0.05367 -0.06763 -2.17256 D47 0.92737 0.00112 0.00146 0.00557 0.00707 0.93445 D48 -1.09410 0.00139 0.00619 -0.00248 0.00374 -1.09036 D49 -3.12016 0.00086 0.00616 -0.00165 0.00455 -3.11561 D50 3.09008 0.00028 0.00349 0.00004 0.00354 3.09362 D51 1.06861 0.00055 0.00822 -0.00801 0.00020 1.06881 D52 -0.95745 0.00002 0.00819 -0.00718 0.00101 -0.95644 D53 -1.07815 0.00037 -0.00019 0.00378 0.00358 -1.07457 D54 -3.09962 0.00065 0.00454 -0.00427 0.00024 -3.09938 D55 1.15750 0.00011 0.00451 -0.00344 0.00106 1.15856 D56 -3.09747 -0.00073 -0.00165 -0.00716 -0.00884 -3.10631 D57 1.15326 -0.00069 0.00028 -0.00847 -0.00822 1.14504 D58 -0.94923 -0.00178 -0.00523 -0.01076 -0.01601 -0.96525 D59 1.03166 0.00013 0.00035 -0.00684 -0.00649 1.02517 D60 -1.00079 0.00016 0.00228 -0.00815 -0.00588 -1.00667 D61 -3.10329 -0.00093 -0.00323 -0.01043 -0.01367 -3.11696 D62 -1.06974 0.00029 -0.00048 -0.00570 -0.00616 -1.07590 D63 -3.10219 0.00033 0.00144 -0.00701 -0.00554 -3.10773 D64 1.07850 -0.00077 -0.00406 -0.00929 -0.01334 1.06516 D65 -0.26743 -0.00029 -0.00391 0.00678 0.00283 -0.26460 D66 1.80034 0.00106 -0.00353 0.01277 0.00925 1.80959 D67 -2.37437 0.00117 -0.00198 0.01257 0.01063 -2.36374 D68 0.43844 0.00058 0.00137 -0.01465 -0.01329 0.42515 D69 2.44059 -0.00060 0.00343 -0.02143 -0.01799 2.42259 D70 -1.63428 0.00124 0.00832 -0.02224 -0.01393 -1.64821 D71 -0.43924 -0.00022 0.00584 0.01422 0.02005 -0.41919 D72 -2.44447 0.00032 0.00318 0.02151 0.02468 -2.41980 D73 1.62450 0.00079 0.00791 0.01755 0.02547 1.64997 D74 -0.00123 -0.00019 0.00500 0.00866 0.01365 0.01242 D75 -2.13831 0.00020 0.00934 0.00729 0.01663 -2.12168 D76 2.09835 0.00023 0.01147 0.00539 0.01685 2.11520 D77 2.13774 -0.00036 0.00109 0.00884 0.00993 2.14767 D78 0.00066 0.00003 0.00543 0.00748 0.01291 0.01357 D79 -2.04586 0.00007 0.00757 0.00558 0.01313 -2.03274 D80 -2.09455 -0.00070 0.00148 0.00551 0.00699 -2.08756 D81 2.05156 -0.00031 0.00582 0.00414 0.00997 2.06152 D82 0.00503 -0.00027 0.00795 0.00224 0.01019 0.01522 Item Value Threshold Converged? Maximum Force 0.010525 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.085422 0.001800 NO RMS Displacement 0.014440 0.001200 NO Predicted change in Energy=-4.731711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612934 0.227299 -0.165836 2 6 0 -3.162091 0.268459 -0.054665 3 1 0 -3.530925 1.269822 0.233053 4 6 0 -1.734093 -1.679372 -1.629130 5 6 0 -1.180866 -1.184770 -0.513469 6 6 0 -2.676022 -0.730052 -2.341380 7 1 0 -3.114437 -1.180467 -3.252821 8 1 0 -1.150167 0.587742 0.772569 9 1 0 -0.496620 -1.698756 0.141835 10 1 0 -1.591821 -2.671304 -2.026295 11 8 0 -4.593094 -1.423588 -0.926634 12 8 0 -3.642590 -0.591325 1.001112 13 6 0 -3.797090 -0.297610 -1.357142 14 1 0 -4.530497 0.378281 -1.835805 15 6 0 -1.868415 0.558606 -2.668913 16 1 0 -2.516838 1.304147 -3.158819 17 1 0 -1.074538 0.314061 -3.396895 18 6 0 -1.246311 1.132405 -1.374878 19 1 0 -1.588345 2.166228 -1.197198 20 1 0 -0.147658 1.185127 -1.471153 21 6 0 -4.207749 -1.779832 0.411159 22 1 0 -5.125757 -2.011492 0.966570 23 1 0 -3.451980 -2.577077 0.376774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553685 0.000000 3 H 2.219157 1.105237 0.000000 4 C 2.406512 2.883082 3.923529 0.000000 5 C 1.517059 2.499525 3.479238 1.339922 0.000000 6 C 2.603779 2.542116 3.370173 1.515170 2.404895 7 H 3.710228 3.511390 4.281203 2.188751 3.353023 8 H 1.106651 2.198657 2.534624 3.353943 2.190122 9 H 2.247333 3.318626 4.245914 2.160563 1.077868 10 H 3.444365 3.872374 4.939358 1.077919 2.160396 11 O 3.490787 2.381412 3.118900 2.955133 3.445438 12 O 2.480204 1.443874 2.016495 3.427008 2.950631 13 C 2.542690 1.555668 2.248646 2.497839 2.888505 14 H 3.365080 2.248790 2.464582 3.478006 3.925778 15 C 2.537800 2.931224 3.419236 2.471385 2.856226 16 H 3.306749 3.335382 3.540388 3.442967 3.870065 17 H 3.276757 3.940870 4.485961 2.744774 3.251452 18 C 1.554160 2.481850 2.797104 2.865077 2.472975 19 H 2.196306 2.717275 2.573476 3.872525 3.444229 20 H 2.183649 3.454493 3.789194 3.278275 2.757007 21 C 3.330850 2.346463 3.128930 3.208091 3.220413 22 H 4.316763 3.177590 3.721364 4.283846 4.293734 23 H 3.397210 2.892620 3.850392 2.789383 2.808739 6 7 8 9 10 6 C 0.000000 7 H 1.107161 0.000000 8 H 3.709648 4.815463 0.000000 9 H 3.443042 4.318018 2.460289 0.000000 10 H 2.245713 2.458723 4.318573 2.616506 0.000000 11 O 2.481464 2.767071 4.334337 4.242457 3.431281 12 O 3.482206 4.326891 2.766695 3.444109 4.206799 13 C 1.553230 2.199784 3.510799 3.886289 3.308383 14 H 2.218803 2.538278 4.274823 4.949476 4.239348 15 C 1.555682 2.217633 3.515754 3.857177 3.304812 16 H 2.198070 2.557199 4.223367 4.898268 4.235856 17 H 2.183812 2.532896 4.179120 4.111938 3.325436 18 C 2.539084 3.516525 2.217527 3.298171 3.874522 19 H 3.298580 4.213657 2.561952 4.233554 4.908067 20 H 3.289047 4.191916 2.529067 3.322693 4.155219 21 C 3.320346 3.870312 3.883919 3.721773 3.684968 22 H 4.311127 4.747553 4.753837 4.712420 4.677744 23 H 3.376681 3.903641 3.933329 3.092054 3.040364 11 12 13 14 15 11 O 0.000000 12 O 2.304848 0.000000 13 C 1.444571 2.381491 0.000000 14 H 2.019219 3.126758 1.106270 0.000000 15 C 3.793219 4.235461 2.484680 2.795222 0.000000 16 H 4.090724 4.707988 2.729599 2.581165 1.102855 17 H 4.637009 5.172725 3.456447 3.792727 1.104537 18 C 4.234972 3.789291 2.924335 3.401035 1.546217 19 H 4.689190 4.081248 3.312798 3.501546 2.197460 20 H 5.183030 4.634914 3.940795 4.471381 2.188188 21 C 1.437042 1.442220 2.343610 3.132166 4.519693 22 H 2.052700 2.053741 3.178424 3.730771 5.516558 23 H 2.081237 2.090297 2.884706 3.846147 4.649344 16 17 18 19 20 16 H 0.000000 17 H 1.765554 0.000000 18 C 2.196857 2.188092 0.000000 19 H 2.335217 2.921162 1.103335 0.000000 20 H 2.911254 2.307888 1.104122 1.764424 0.000000 21 C 5.011471 5.357488 4.521191 5.001947 5.368279 22 H 5.900741 6.392213 5.515121 5.886299 6.398619 23 H 5.332804 5.315213 4.657630 5.333804 5.337374 21 22 23 21 C 0.000000 22 H 1.097672 0.000000 23 H 1.099077 1.862599 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729784 1.301490 0.095667 2 6 0 -0.426437 0.779720 -0.801465 3 1 0 -0.408295 1.235269 -1.808289 4 6 0 0.596583 -0.667879 1.472310 5 6 0 0.609547 0.671979 1.470705 6 6 0 0.718924 -1.302260 0.101787 7 1 0 0.697775 -2.408219 0.148827 8 1 0 0.714502 2.407204 0.138558 9 1 0 0.523237 1.312290 2.333462 10 1 0 0.478624 -1.303835 2.334606 11 8 0 -1.726664 -1.148622 -0.289571 12 8 0 -1.717951 1.156176 -0.277015 13 6 0 -0.428784 -0.775946 -0.802804 14 1 0 -0.402173 -1.229303 -1.811563 15 6 0 2.040874 -0.779372 -0.530022 16 1 0 2.165183 -1.182246 -1.549105 17 1 0 2.897351 -1.155605 0.057258 18 6 0 2.041884 0.766791 -0.543006 19 1 0 2.152857 1.152839 -1.570624 20 1 0 2.907147 1.152028 0.024442 21 6 0 -2.326904 -0.000525 0.332261 22 1 0 -3.388185 0.007321 0.052075 23 1 0 -2.113929 -0.012168 1.410443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0274102 1.1681805 1.0612855 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0124564104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004460 0.000079 0.000531 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.113963616044 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007459 -0.000926536 -0.000883240 2 6 0.000937177 0.000055210 0.001070476 3 1 -0.000019294 0.000641211 -0.000020480 4 6 -0.002591058 -0.000819843 -0.000309965 5 6 -0.001061124 0.001490115 0.002508685 6 6 0.000957292 0.000262080 -0.000549987 7 1 0.000033388 0.000009395 0.000060814 8 1 0.000215864 -0.000025813 0.000050782 9 1 0.000523268 0.000301699 -0.000069959 10 1 0.001050070 0.000335052 -0.000989349 11 8 -0.000326579 0.000705270 -0.001345528 12 8 -0.000371343 -0.001510840 -0.000496415 13 6 -0.000435769 -0.000214182 -0.001399448 14 1 -0.000069846 -0.000072320 -0.000070299 15 6 -0.000624508 -0.000379036 0.000055851 16 1 0.000085863 -0.000091062 0.000178566 17 1 -0.000119137 -0.000009166 -0.000139053 18 6 -0.000056869 0.000255558 0.000235849 19 1 -0.000014293 -0.000274370 -0.000200610 20 1 0.000212464 0.000007373 0.000095638 21 6 0.000646620 0.000111975 0.001606741 22 1 -0.000296151 -0.000142826 0.000142837 23 1 0.000316506 0.000291057 0.000468094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591058 RMS 0.000740818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829451 RMS 0.000337009 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.77D-04 DEPred=-4.73D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 4.1289D+00 5.6821D-01 Trust test= 7.96D-01 RLast= 1.89D-01 DXMaxT set to 2.46D+00 ITU= 1 0 0 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00255 0.00370 0.00460 0.00553 Eigenvalues --- 0.00894 0.01853 0.02438 0.02647 0.03410 Eigenvalues --- 0.03794 0.04345 0.04656 0.04678 0.04810 Eigenvalues --- 0.04860 0.05036 0.05296 0.06639 0.06831 Eigenvalues --- 0.07454 0.07589 0.07757 0.07864 0.07964 Eigenvalues --- 0.08026 0.08482 0.08843 0.09444 0.09604 Eigenvalues --- 0.10113 0.10917 0.11776 0.12473 0.14026 Eigenvalues --- 0.14632 0.15935 0.15992 0.16758 0.18271 Eigenvalues --- 0.20004 0.21491 0.22027 0.22696 0.23941 Eigenvalues --- 0.26627 0.27296 0.29783 0.32848 0.35269 Eigenvalues --- 0.35818 0.36360 0.36706 0.37197 0.37215 Eigenvalues --- 0.37227 0.37242 0.37319 0.37366 0.37614 Eigenvalues --- 0.37713 0.42778 0.52710 RFO step: Lambda=-3.20566955D-04 EMin= 2.29349700D-03 Quartic linear search produced a step of -0.18459. Iteration 1 RMS(Cart)= 0.01729061 RMS(Int)= 0.00062639 Iteration 2 RMS(Cart)= 0.00053107 RMS(Int)= 0.00022437 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93604 -0.00015 -0.00069 0.00188 0.00111 2.93715 R2 2.86683 -0.00155 -0.00401 0.00361 -0.00039 2.86643 R3 2.09127 0.00012 -0.00018 0.00087 0.00069 2.09196 R4 2.93694 -0.00002 0.00049 -0.00026 0.00018 2.93712 R5 2.08860 0.00058 -0.00002 0.00262 0.00260 2.09119 R6 2.72853 0.00049 -0.00095 0.00526 0.00432 2.73284 R7 2.93979 0.00117 0.00311 -0.00592 -0.00295 2.93684 R8 2.53209 0.00181 -0.00251 0.01347 0.01120 2.54328 R9 2.86326 -0.00058 0.00071 -0.00455 -0.00364 2.85962 R10 2.03697 0.00019 -0.00007 0.00091 0.00084 2.03781 R11 2.03687 0.00015 -0.00029 0.00068 0.00040 2.03727 R12 2.09223 -0.00007 0.00011 0.00003 0.00014 2.09237 R13 2.93518 -0.00023 -0.00042 0.00334 0.00291 2.93809 R14 2.93981 -0.00058 -0.00109 0.00274 0.00163 2.94144 R15 2.72984 -0.00008 0.00006 -0.00024 -0.00019 2.72966 R16 2.71562 0.00183 0.00028 0.00642 0.00669 2.72231 R17 2.72540 -0.00099 0.00462 -0.01703 -0.01239 2.71301 R18 2.09055 0.00003 0.00012 -0.00120 -0.00108 2.08947 R19 2.08409 -0.00019 0.00000 -0.00154 -0.00154 2.08255 R20 2.08727 0.00001 0.00000 0.00095 0.00095 2.08822 R21 2.92193 0.00034 0.00011 -0.00122 -0.00121 2.92072 R22 2.08500 -0.00028 0.00003 -0.00215 -0.00211 2.08289 R23 2.08649 0.00020 0.00005 0.00144 0.00149 2.08798 R24 2.07430 0.00035 0.00015 -0.00080 -0.00065 2.07365 R25 2.07695 -0.00001 -0.00010 0.00043 0.00033 2.07729 A1 1.90184 -0.00014 -0.00040 0.00221 0.00185 1.90369 A2 1.92586 0.00014 -0.00049 0.00263 0.00211 1.92797 A3 1.84985 -0.00015 0.00042 0.00022 0.00066 1.85051 A4 1.95884 -0.00012 0.00032 0.00196 0.00222 1.96106 A5 1.87195 0.00022 0.00020 -0.00103 -0.00080 1.87115 A6 1.95125 0.00005 -0.00003 -0.00603 -0.00609 1.94516 A7 1.95559 -0.00006 -0.00027 -0.00076 -0.00103 1.95456 A8 1.94804 0.00006 -0.00001 0.00651 0.00652 1.95456 A9 1.91500 0.00002 -0.00034 0.00017 -0.00020 1.91480 A10 1.81120 0.00016 -0.00097 -0.00034 -0.00130 1.80990 A11 1.99480 -0.00010 0.00152 -0.00124 0.00029 1.99509 A12 1.83350 -0.00008 0.00006 -0.00419 -0.00413 1.82937 A13 2.00072 -0.00011 0.00095 -0.00234 -0.00171 1.99901 A14 2.20430 0.00022 -0.00070 0.00359 0.00121 2.20552 A15 2.07763 -0.00010 -0.00021 0.00132 -0.00056 2.07707 A16 2.00070 0.00009 0.00051 -0.00262 -0.00199 1.99871 A17 2.07755 -0.00026 -0.00031 0.00180 0.00054 2.07808 A18 2.20470 0.00018 -0.00017 0.00203 0.00089 2.20559 A19 1.95871 0.00004 0.00062 -0.00237 -0.00188 1.95683 A20 1.90208 -0.00018 -0.00025 0.00078 0.00066 1.90274 A21 1.87051 0.00010 -0.00046 0.00127 0.00090 1.87141 A22 1.92742 0.00009 0.00006 -0.00250 -0.00246 1.92495 A23 1.94898 -0.00001 -0.00004 0.00285 0.00280 1.95179 A24 1.85197 -0.00006 0.00001 0.00019 0.00017 1.85214 A25 1.89959 0.00000 -0.00069 0.00185 0.00111 1.90070 A26 1.89865 0.00039 -0.00141 0.00724 0.00582 1.90447 A27 1.91477 -0.00008 -0.00068 0.00141 0.00073 1.91550 A28 1.83282 -0.00020 0.00040 0.00153 0.00193 1.83475 A29 1.99386 0.00012 0.00081 -0.00359 -0.00280 1.99105 A30 1.94932 0.00017 -0.00117 -0.00082 -0.00197 1.94735 A31 1.95457 -0.00006 -0.00009 -0.00013 -0.00021 1.95436 A32 1.81301 0.00006 0.00076 0.00167 0.00243 1.81545 A33 1.92653 -0.00006 0.00014 0.00104 0.00119 1.92772 A34 1.90550 -0.00012 -0.00039 0.00242 0.00202 1.90752 A35 1.91779 0.00022 -0.00045 -0.00008 -0.00053 1.91726 A36 1.85405 0.00002 0.00022 -0.00077 -0.00056 1.85349 A37 1.93634 0.00000 0.00122 -0.00306 -0.00188 1.93446 A38 1.92258 -0.00008 -0.00075 0.00053 -0.00018 1.92240 A39 1.91775 0.00004 0.00045 0.00029 0.00071 1.91846 A40 1.92546 0.00008 -0.00019 0.00026 0.00007 1.92554 A41 1.90749 -0.00008 -0.00025 -0.00147 -0.00169 1.90580 A42 1.93667 -0.00011 0.00071 -0.00162 -0.00091 1.93576 A43 1.92313 0.00004 -0.00089 0.00000 -0.00088 1.92226 A44 1.85226 0.00003 0.00014 0.00258 0.00271 1.85497 A45 1.85625 -0.00008 0.00008 -0.00200 -0.00194 1.85431 A46 1.87455 0.00002 0.00050 -0.00469 -0.00419 1.87036 A47 1.91250 0.00049 -0.00102 0.00551 0.00449 1.91699 A48 1.86990 0.00012 0.00052 -0.00155 -0.00103 1.86887 A49 1.91889 -0.00059 0.00032 0.00010 0.00043 1.91931 A50 2.02398 0.00002 -0.00034 0.00205 0.00172 2.02570 D1 3.10634 -0.00009 -0.00216 0.00610 0.00392 3.11026 D2 1.08353 -0.00030 -0.00077 0.00283 0.00202 1.08555 D3 -0.94149 -0.00025 -0.00062 0.00401 0.00335 -0.93815 D4 0.94820 0.00006 -0.00196 0.00042 -0.00153 0.94667 D5 -1.07461 -0.00015 -0.00058 -0.00285 -0.00343 -1.07804 D6 -3.09963 -0.00010 -0.00042 -0.00167 -0.00210 -3.10174 D7 -1.16736 0.00002 -0.00190 0.00608 0.00422 -1.16314 D8 3.09302 -0.00019 -0.00051 0.00281 0.00232 3.09533 D9 1.06799 -0.00014 -0.00036 0.00399 0.00364 1.07163 D10 0.98148 0.00026 0.00318 -0.00018 0.00302 0.98450 D11 -2.13814 -0.00028 -0.00323 -0.05598 -0.05918 -2.19732 D12 3.11989 0.00025 0.00249 0.00602 0.00851 3.12840 D13 0.00028 -0.00028 -0.00392 -0.04977 -0.05369 -0.05341 D14 -1.01368 0.00039 0.00279 -0.00101 0.00174 -1.01194 D15 2.14989 -0.00015 -0.00363 -0.05681 -0.06046 2.08943 D16 -1.08124 0.00005 0.00149 0.00256 0.00403 -1.07720 D17 1.05951 -0.00001 0.00256 0.00089 0.00341 1.06292 D18 3.08974 0.00002 0.00247 0.00330 0.00574 3.09548 D19 0.94855 -0.00008 0.00133 0.00472 0.00610 0.95465 D20 3.08929 -0.00013 0.00240 0.00305 0.00548 3.09478 D21 -1.16366 -0.00010 0.00231 0.00546 0.00781 -1.15585 D22 3.10284 -0.00005 0.00184 0.00262 0.00448 3.10732 D23 -1.03961 -0.00011 0.00291 0.00096 0.00386 -1.03574 D24 0.99063 -0.00008 0.00282 0.00337 0.00619 0.99682 D25 -1.82461 0.00012 0.00346 0.00454 0.00803 -1.81658 D26 2.34927 0.00005 0.00437 0.00225 0.00665 2.35592 D27 0.24960 0.00013 0.00307 0.00565 0.00872 0.25832 D28 0.00742 -0.00001 -0.00050 -0.00625 -0.00672 0.00070 D29 2.10469 0.00004 -0.00201 -0.00561 -0.00757 2.09712 D30 -2.20370 0.00005 -0.00046 -0.00443 -0.00485 -2.20856 D31 2.22086 -0.00014 0.00005 -0.00810 -0.00806 2.21280 D32 -1.96506 -0.00010 -0.00146 -0.00747 -0.00891 -1.97397 D33 0.00973 -0.00008 0.00009 -0.00629 -0.00619 0.00355 D34 -2.08884 -0.00005 -0.00034 -0.01165 -0.01197 -2.10081 D35 0.00843 0.00000 -0.00185 -0.01102 -0.01282 -0.00439 D36 1.98322 0.00001 -0.00029 -0.00983 -0.01010 1.97312 D37 0.01055 -0.00013 -0.00359 -0.00159 -0.00517 0.00538 D38 3.12829 0.00045 0.00338 0.05894 0.06234 -3.09255 D39 -3.09541 -0.00079 -0.01491 -0.08737 -0.10233 3.08545 D40 0.02233 -0.00021 -0.00795 -0.02683 -0.03481 -0.01248 D41 -3.13560 -0.00009 0.00206 0.00480 0.00688 -3.12872 D42 -0.99512 -0.00007 0.00238 0.00059 0.00296 -0.99216 D43 1.00188 -0.00018 0.00204 0.00186 0.00395 1.00583 D44 -0.02686 0.00052 0.01250 0.08393 0.09637 0.06952 D45 2.11363 0.00055 0.01283 0.07971 0.09245 2.20607 D46 -2.17256 0.00044 0.01248 0.08099 0.09344 -2.07912 D47 0.93445 0.00003 -0.00131 0.00717 0.00598 0.94043 D48 -1.09036 0.00022 -0.00069 0.00491 0.00433 -1.08603 D49 -3.11561 0.00008 -0.00084 0.00343 0.00268 -3.11292 D50 3.09362 0.00003 -0.00065 0.00307 0.00244 3.09606 D51 1.06881 0.00022 -0.00004 0.00081 0.00079 1.06960 D52 -0.95644 0.00007 -0.00019 -0.00068 -0.00086 -0.95729 D53 -1.07457 0.00003 -0.00066 0.00522 0.00453 -1.07003 D54 -3.09938 0.00022 -0.00005 0.00297 0.00288 -3.09649 D55 1.15856 0.00007 -0.00020 0.00148 0.00124 1.15980 D56 -3.10631 0.00017 0.00163 0.00202 0.00355 -3.10276 D57 1.14504 0.00025 0.00152 0.00094 0.00235 1.14740 D58 -0.96525 0.00028 0.00296 -0.00118 0.00163 -0.96362 D59 1.02517 0.00006 0.00120 0.00233 0.00352 1.02868 D60 -1.00667 0.00013 0.00108 0.00125 0.00232 -1.00435 D61 -3.11696 0.00016 0.00252 -0.00088 0.00159 -3.11537 D62 -1.07590 -0.00001 0.00114 0.00362 0.00482 -1.07108 D63 -3.10773 0.00006 0.00102 0.00254 0.00362 -3.10411 D64 1.06516 0.00010 0.00246 0.00041 0.00289 1.06806 D65 -0.26460 0.00018 -0.00052 0.01532 0.01481 -0.24979 D66 1.80959 0.00005 -0.00171 0.01749 0.01581 1.82540 D67 -2.36374 0.00010 -0.00196 0.01793 0.01600 -2.34774 D68 0.42515 -0.00006 0.00245 -0.01300 -0.01055 0.41460 D69 2.42259 0.00006 0.00332 -0.01791 -0.01459 2.40800 D70 -1.64821 0.00042 0.00257 -0.01491 -0.01234 -1.66055 D71 -0.41919 0.00004 -0.00370 0.00440 0.00071 -0.41848 D72 -2.41980 -0.00001 -0.00456 0.01145 0.00689 -2.41290 D73 1.64997 0.00027 -0.00470 0.00987 0.00517 1.65514 D74 0.01242 -0.00002 -0.00252 -0.00418 -0.00672 0.00570 D75 -2.12168 -0.00008 -0.00307 -0.00362 -0.00669 -2.12837 D76 2.11520 -0.00007 -0.00311 -0.00581 -0.00893 2.10627 D77 2.14767 0.00006 -0.00183 -0.00497 -0.00684 2.14084 D78 0.01357 0.00000 -0.00238 -0.00441 -0.00680 0.00677 D79 -2.03274 0.00001 -0.00242 -0.00661 -0.00904 -2.04177 D80 -2.08756 0.00004 -0.00129 -0.00746 -0.00878 -2.09634 D81 2.06152 -0.00002 -0.00184 -0.00690 -0.00874 2.05278 D82 0.01522 -0.00001 -0.00188 -0.00910 -0.01098 0.00424 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.115426 0.001800 NO RMS Displacement 0.017270 0.001200 NO Predicted change in Energy=-1.874255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617176 0.221787 -0.163210 2 6 0 -3.166993 0.268012 -0.055094 3 1 0 -3.532832 1.273537 0.227169 4 6 0 -1.738498 -1.684710 -1.631881 5 6 0 -1.186277 -1.191065 -0.508195 6 6 0 -2.678107 -0.733515 -2.340594 7 1 0 -3.118991 -1.184034 -3.250880 8 1 0 -1.152819 0.586954 0.773012 9 1 0 -0.461972 -1.685550 0.118796 10 1 0 -1.530740 -2.644059 -2.078365 11 8 0 -4.592786 -1.430121 -0.924898 12 8 0 -3.661722 -0.585699 1.002165 13 6 0 -3.800304 -0.301623 -1.354971 14 1 0 -4.533548 0.373886 -1.833102 15 6 0 -1.869320 0.555867 -2.666449 16 1 0 -2.516964 1.304554 -3.150720 17 1 0 -1.076795 0.314668 -3.397778 18 6 0 -1.244260 1.124433 -1.372291 19 1 0 -1.579547 2.159375 -1.195210 20 1 0 -0.144342 1.167241 -1.468057 21 6 0 -4.221027 -1.774625 0.423579 22 1 0 -5.147681 -1.993324 0.969115 23 1 0 -3.468137 -2.575455 0.409898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554272 0.000000 3 H 2.219981 1.106612 0.000000 4 C 2.409656 2.887902 3.927712 0.000000 5 C 1.516851 2.501488 3.481572 1.345847 0.000000 6 C 2.603685 2.542750 3.369305 1.513245 2.406781 7 H 3.710187 3.510526 4.278755 2.185771 3.355258 8 H 1.107017 2.200995 2.536494 3.359610 2.191794 9 H 2.247656 3.341225 4.265926 2.166654 1.078077 10 H 3.447951 3.905267 4.967033 1.078362 2.166860 11 O 3.487581 2.381827 3.124184 2.951542 3.440217 12 O 2.488031 1.446158 2.018412 3.441629 2.962344 13 C 2.541713 1.554107 2.248519 2.498130 2.888126 14 H 3.364060 2.244993 2.460797 3.477156 3.925388 15 C 2.537990 2.930186 3.413992 2.471362 2.859437 16 H 3.302608 3.328642 3.527475 3.442177 3.870631 17 H 3.280712 3.942670 4.482386 2.748410 3.260201 18 C 1.554257 2.483016 2.796080 2.864078 2.472156 19 H 2.195607 2.719762 2.573557 3.872071 3.442688 20 H 2.183059 3.455647 3.790376 3.271359 2.751103 21 C 3.333170 2.347867 3.131051 3.224276 3.227763 22 H 4.318951 3.175809 3.718951 4.299180 4.303345 23 H 3.402803 2.896930 3.853870 2.820273 2.822466 6 7 8 9 10 6 C 0.000000 7 H 1.107234 0.000000 8 H 3.710078 4.816008 0.000000 9 H 3.444739 4.320415 2.463644 0.000000 10 H 2.243969 2.455404 4.325809 2.624600 0.000000 11 O 2.481018 2.764566 4.334150 4.268274 3.490023 12 O 3.487604 4.329082 2.778888 3.496914 4.274061 13 C 1.554769 2.199388 3.510991 3.902782 3.340842 14 H 2.219582 2.537357 4.273939 4.962753 4.264388 15 C 1.556543 2.220471 3.513436 3.842157 3.271087 16 H 2.199090 2.562331 4.215627 4.883999 4.208816 17 H 2.186442 2.537370 4.180360 4.092087 3.271236 18 C 2.538799 3.517489 2.213498 3.275870 3.844756 19 H 3.299629 4.215928 2.555094 4.214147 4.884192 20 H 3.285447 4.189927 2.525104 3.279849 4.101291 21 C 3.332441 3.881358 3.887552 3.772443 3.775353 22 H 4.317416 4.751725 4.759749 4.772173 4.774186 23 H 3.403247 3.931825 3.936163 3.148603 3.154309 11 12 13 14 15 11 O 0.000000 12 O 2.300761 0.000000 13 C 1.444472 2.378233 0.000000 14 H 2.020590 3.117631 1.105698 0.000000 15 C 3.793998 4.239646 2.486758 2.797444 0.000000 16 H 4.091671 4.704251 2.729740 2.582416 1.102040 17 H 4.639140 5.181892 3.459823 3.794846 1.105041 18 C 4.235390 3.795617 2.926994 3.405155 1.545578 19 H 4.694376 4.086483 3.318705 3.510129 2.195393 20 H 5.179765 4.641848 3.941625 4.475243 2.187572 21 C 1.440582 1.435664 2.347336 3.131514 4.528796 22 H 2.052410 2.047089 3.174689 3.719309 5.519361 23 H 2.087654 2.085038 2.897483 3.855484 4.671756 16 17 18 19 20 16 H 0.000000 17 H 1.764935 0.000000 18 C 2.194317 2.187776 0.000000 19 H 2.330984 2.916678 1.102216 0.000000 20 H 2.911966 2.306551 1.104909 1.765953 0.000000 21 C 5.016054 5.371603 4.526680 5.007420 5.371427 22 H 5.896584 6.400679 5.517180 5.887341 6.400185 23 H 5.351373 5.345065 4.670224 5.344320 5.346223 21 22 23 21 C 0.000000 22 H 1.097326 0.000000 23 H 1.099254 1.863455 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725197 1.301579 0.103879 2 6 0 -0.432478 0.783335 -0.794438 3 1 0 -0.415187 1.245065 -1.799971 4 6 0 0.608479 -0.683408 1.464998 5 6 0 0.612963 0.662394 1.474895 6 6 0 0.723628 -1.302063 0.088801 7 1 0 0.702813 -2.408475 0.126027 8 1 0 0.712101 2.407452 0.152433 9 1 0 0.583652 1.295412 2.347065 10 1 0 0.585731 -1.329120 2.328365 11 8 0 -1.724972 -1.150306 -0.281029 12 8 0 -1.729743 1.150429 -0.271254 13 6 0 -0.433085 -0.770742 -0.803960 14 1 0 -0.412552 -1.215678 -1.815977 15 6 0 2.040405 -0.769027 -0.547436 16 1 0 2.157661 -1.157353 -1.572105 17 1 0 2.903911 -1.150036 0.027287 18 6 0 2.037684 0.776539 -0.542206 19 1 0 2.146591 1.173593 -1.564638 20 1 0 2.902225 1.156511 0.031393 21 6 0 -2.334116 -0.000730 0.337595 22 1 0 -3.392575 -0.000028 0.048135 23 1 0 -2.128718 -0.005594 1.417478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281435 1.1647302 1.0586460 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8143124594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003476 -0.002515 -0.001268 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.113810238942 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000858441 -0.001985353 0.000711383 2 6 0.000807431 -0.000054377 0.001948148 3 1 0.000166949 -0.000081768 0.000025381 4 6 0.005296559 0.003557019 0.003106426 5 6 -0.001361277 0.000259910 -0.005235482 6 6 -0.001293964 0.000215212 0.000459367 7 1 0.000076550 0.000300848 -0.000110212 8 1 -0.000093191 -0.000479639 0.000208853 9 1 -0.001383064 -0.000451757 0.000608327 10 1 -0.001431249 -0.000565917 0.001390803 11 8 0.000103315 0.000017549 -0.000599414 12 8 0.002220870 0.002614872 0.001026993 13 6 0.000013323 -0.000695224 -0.002203866 14 1 -0.000379907 -0.000102010 -0.000324196 15 6 -0.000411452 -0.001078077 -0.000000647 16 1 -0.000329387 -0.000038345 -0.000115145 17 1 -0.000419766 -0.000134302 0.000037683 18 6 0.000384879 -0.000389282 0.000015326 19 1 -0.000021469 0.000243520 -0.000018008 20 1 -0.000112689 0.000200527 0.000157162 21 6 -0.000414848 -0.000945663 -0.001128872 22 1 -0.000589453 -0.000645675 0.000336971 23 1 0.000030281 0.000237930 -0.000296981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296559 RMS 0.001333606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827014 RMS 0.000625011 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= 1.53D-04 DEPred=-1.87D-04 R=-8.18D-01 Trust test=-8.18D-01 RLast= 2.37D-01 DXMaxT set to 1.23D+00 ITU= -1 1 0 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00235 0.00244 0.00422 0.00547 0.00898 Eigenvalues --- 0.01191 0.01754 0.02243 0.02644 0.03358 Eigenvalues --- 0.03816 0.04293 0.04616 0.04724 0.04784 Eigenvalues --- 0.04870 0.05031 0.05305 0.06609 0.06816 Eigenvalues --- 0.07454 0.07573 0.07725 0.07864 0.07958 Eigenvalues --- 0.08019 0.08462 0.09027 0.09466 0.09634 Eigenvalues --- 0.10238 0.10971 0.11752 0.12396 0.14320 Eigenvalues --- 0.14662 0.15910 0.15987 0.16785 0.18318 Eigenvalues --- 0.20077 0.21543 0.22125 0.22937 0.24066 Eigenvalues --- 0.26232 0.27337 0.31641 0.32744 0.35042 Eigenvalues --- 0.35364 0.36326 0.36711 0.37194 0.37219 Eigenvalues --- 0.37225 0.37242 0.37345 0.37436 0.37660 Eigenvalues --- 0.37750 0.42915 0.51813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.35689359D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35017 0.64983 Iteration 1 RMS(Cart)= 0.01343241 RMS(Int)= 0.00027427 Iteration 2 RMS(Cart)= 0.00025468 RMS(Int)= 0.00004635 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93715 -0.00143 -0.00072 -0.00068 -0.00138 2.93577 R2 2.86643 -0.00152 0.00026 -0.00776 -0.00749 2.85895 R3 2.09196 -0.00002 -0.00045 0.00043 -0.00002 2.09194 R4 2.93712 0.00017 -0.00012 0.00080 0.00069 2.93781 R5 2.09119 -0.00012 -0.00169 0.00090 -0.00079 2.09041 R6 2.73284 -0.00115 -0.00280 0.00013 -0.00267 2.73017 R7 2.93684 0.00162 0.00192 0.00827 0.01021 2.94705 R8 2.54328 -0.00483 -0.00728 0.00072 -0.00660 2.53668 R9 2.85962 0.00059 0.00236 -0.00021 0.00211 2.86173 R10 2.03781 -0.00035 -0.00054 0.00028 -0.00026 2.03754 R11 2.03727 -0.00037 -0.00026 0.00022 -0.00003 2.03724 R12 2.09237 -0.00006 -0.00009 0.00013 0.00004 2.09241 R13 2.93809 -0.00133 -0.00189 -0.00063 -0.00252 2.93557 R14 2.94144 -0.00149 -0.00106 -0.00270 -0.00376 2.93768 R15 2.72966 -0.00047 0.00012 -0.00031 -0.00018 2.72947 R16 2.72231 0.00016 -0.00435 0.00616 0.00181 2.72412 R17 2.71301 0.00225 0.00805 -0.00082 0.00722 2.72023 R18 2.08947 0.00033 0.00070 0.00035 0.00105 2.09052 R19 2.08255 0.00022 0.00100 -0.00005 0.00096 2.08351 R20 2.08822 -0.00030 -0.00062 -0.00015 -0.00077 2.08745 R21 2.92072 0.00050 0.00079 0.00114 0.00195 2.92267 R22 2.08289 0.00023 0.00137 -0.00007 0.00130 2.08419 R23 2.08798 -0.00012 -0.00097 0.00016 -0.00080 2.08717 R24 2.07365 0.00079 0.00043 0.00095 0.00138 2.07502 R25 2.07729 -0.00015 -0.00022 -0.00005 -0.00027 2.07702 A1 1.90369 0.00004 -0.00120 -0.00130 -0.00250 1.90120 A2 1.92797 -0.00041 -0.00137 0.00052 -0.00085 1.92711 A3 1.85051 0.00031 -0.00043 0.00021 -0.00023 1.85029 A4 1.96106 0.00016 -0.00144 -0.00063 -0.00207 1.95900 A5 1.87115 -0.00041 0.00052 0.00136 0.00186 1.87301 A6 1.94516 0.00031 0.00395 -0.00012 0.00384 1.94900 A7 1.95456 0.00027 0.00067 0.00056 0.00124 1.95580 A8 1.95456 -0.00069 -0.00424 -0.00074 -0.00498 1.94958 A9 1.91480 -0.00031 0.00013 -0.00120 -0.00107 1.91373 A10 1.80990 -0.00006 0.00085 0.00196 0.00280 1.81271 A11 1.99509 0.00025 -0.00019 0.00031 0.00012 1.99521 A12 1.82937 0.00053 0.00268 -0.00086 0.00182 1.83119 A13 1.99901 0.00063 0.00111 0.00087 0.00205 2.00107 A14 2.20552 -0.00057 -0.00079 -0.00027 -0.00070 2.20482 A15 2.07707 0.00000 0.00036 -0.00051 0.00022 2.07729 A16 1.99871 0.00085 0.00130 0.00115 0.00236 2.00107 A17 2.07808 -0.00035 -0.00035 -0.00096 -0.00119 2.07690 A18 2.20559 -0.00047 -0.00058 0.00006 -0.00040 2.20520 A19 1.95683 0.00069 0.00122 0.00063 0.00189 1.95872 A20 1.90274 -0.00031 -0.00043 0.00035 -0.00012 1.90262 A21 1.87141 -0.00054 -0.00058 -0.00044 -0.00104 1.87036 A22 1.92495 -0.00031 0.00160 0.00010 0.00170 1.92666 A23 1.95179 -0.00020 -0.00182 0.00034 -0.00148 1.95031 A24 1.85214 0.00066 -0.00011 -0.00108 -0.00117 1.85096 A25 1.90070 -0.00029 -0.00072 0.00062 -0.00008 1.90062 A26 1.90447 -0.00081 -0.00378 0.00068 -0.00309 1.90138 A27 1.91550 -0.00043 -0.00047 -0.00071 -0.00119 1.91432 A28 1.83475 0.00011 -0.00125 -0.00161 -0.00286 1.83189 A29 1.99105 0.00049 0.00182 0.00112 0.00295 1.99400 A30 1.94735 -0.00032 0.00128 -0.00006 0.00120 1.94855 A31 1.95436 0.00021 0.00014 0.00041 0.00055 1.95491 A32 1.81545 -0.00005 -0.00158 0.00079 -0.00079 1.81466 A33 1.92772 -0.00017 -0.00077 -0.00018 -0.00095 1.92677 A34 1.90752 -0.00008 -0.00131 -0.00043 -0.00174 1.90578 A35 1.91726 -0.00016 0.00034 -0.00005 0.00028 1.91754 A36 1.85349 -0.00002 0.00036 -0.00030 0.00006 1.85355 A37 1.93446 0.00045 0.00122 -0.00034 0.00090 1.93536 A38 1.92240 -0.00003 0.00012 0.00130 0.00141 1.92381 A39 1.91846 -0.00035 -0.00046 0.00082 0.00037 1.91882 A40 1.92554 0.00017 -0.00005 -0.00034 -0.00039 1.92515 A41 1.90580 0.00005 0.00110 -0.00004 0.00105 1.90685 A42 1.93576 0.00020 0.00059 -0.00165 -0.00106 1.93470 A43 1.92226 0.00008 0.00057 0.00142 0.00198 1.92424 A44 1.85497 -0.00013 -0.00176 -0.00021 -0.00197 1.85300 A45 1.85431 0.00059 0.00126 -0.00156 -0.00031 1.85401 A46 1.87036 0.00006 0.00272 -0.00080 0.00193 1.87229 A47 1.91699 -0.00057 -0.00292 0.00277 -0.00016 1.91683 A48 1.86887 0.00035 0.00067 0.00312 0.00379 1.87266 A49 1.91931 -0.00028 -0.00028 -0.00422 -0.00449 1.91482 A50 2.02570 -0.00007 -0.00112 0.00056 -0.00056 2.02514 D1 3.11026 0.00008 -0.00255 0.00202 -0.00052 3.10974 D2 1.08555 0.00043 -0.00131 -0.00033 -0.00163 1.08393 D3 -0.93815 0.00038 -0.00217 0.00191 -0.00025 -0.93840 D4 0.94667 0.00012 0.00099 0.00335 0.00433 0.95101 D5 -1.07804 0.00046 0.00223 0.00099 0.00323 -1.07481 D6 -3.10174 0.00042 0.00137 0.00324 0.00461 -3.09713 D7 -1.16314 -0.00021 -0.00274 0.00308 0.00033 -1.16281 D8 3.09533 0.00013 -0.00150 0.00073 -0.00078 3.09456 D9 1.07163 0.00009 -0.00237 0.00297 0.00060 1.07223 D10 0.98450 0.00021 -0.00196 0.01213 0.01017 0.99467 D11 -2.19732 0.00088 0.03846 0.01832 0.05676 -2.14056 D12 3.12840 -0.00017 -0.00553 0.01145 0.00593 3.13433 D13 -0.05341 0.00050 0.03489 0.01764 0.05251 -0.00090 D14 -1.01194 0.00004 -0.00113 0.01183 0.01071 -1.00123 D15 2.08943 0.00071 0.03929 0.01802 0.05730 2.14673 D16 -1.07720 -0.00026 -0.00262 0.00600 0.00338 -1.07383 D17 1.06292 -0.00013 -0.00222 0.00425 0.00203 1.06495 D18 3.09548 -0.00016 -0.00373 0.00377 0.00004 3.09552 D19 0.95465 -0.00025 -0.00397 0.00526 0.00128 0.95593 D20 3.09478 -0.00012 -0.00356 0.00350 -0.00006 3.09471 D21 -1.15585 -0.00016 -0.00508 0.00302 -0.00206 -1.15791 D22 3.10732 -0.00012 -0.00291 0.00531 0.00239 3.10971 D23 -1.03574 0.00000 -0.00251 0.00356 0.00105 -1.03470 D24 0.99682 -0.00003 -0.00402 0.00308 -0.00095 0.99587 D25 -1.81658 0.00007 -0.00522 0.01121 0.00598 -1.81060 D26 2.35592 0.00014 -0.00432 0.00972 0.00539 2.36131 D27 0.25832 -0.00034 -0.00567 0.00886 0.00319 0.26151 D28 0.00070 -0.00013 0.00437 -0.00676 -0.00240 -0.00169 D29 2.09712 -0.00068 0.00492 -0.00812 -0.00322 2.09390 D30 -2.20856 -0.00044 0.00315 -0.00760 -0.00446 -2.21302 D31 2.21280 0.00017 0.00524 -0.00675 -0.00151 2.21129 D32 -1.97397 -0.00037 0.00579 -0.00811 -0.00234 -1.97630 D33 0.00355 -0.00013 0.00402 -0.00760 -0.00358 -0.00003 D34 -2.10081 0.00054 0.00778 -0.00477 0.00300 -2.09780 D35 -0.00439 0.00000 0.00833 -0.00614 0.00218 -0.00221 D36 1.97312 0.00024 0.00656 -0.00562 0.00094 1.97406 D37 0.00538 -0.00012 0.00336 -0.01618 -0.01284 -0.00746 D38 -3.09255 -0.00086 -0.04051 -0.02288 -0.06342 3.12722 D39 3.08545 0.00100 0.06650 -0.01449 0.05201 3.13745 D40 -0.01248 0.00026 0.02262 -0.02119 0.00143 -0.01105 D41 -3.12872 0.00024 -0.00447 0.00950 0.00502 -3.12370 D42 -0.99216 0.00009 -0.00192 0.01029 0.00836 -0.98380 D43 1.00583 0.00042 -0.00257 0.00897 0.00639 1.01222 D44 0.06952 -0.00076 -0.06263 0.00794 -0.05468 0.01483 D45 2.20607 -0.00092 -0.06008 0.00873 -0.05134 2.15473 D46 -2.07912 -0.00059 -0.06072 0.00742 -0.05331 -2.13243 D47 0.94043 -0.00080 -0.00389 0.00143 -0.00249 0.93794 D48 -1.08603 -0.00047 -0.00281 0.00389 0.00104 -1.08499 D49 -3.11292 -0.00033 -0.00174 0.00267 0.00090 -3.11202 D50 3.09606 -0.00035 -0.00158 0.00252 0.00092 3.09698 D51 1.06960 -0.00002 -0.00051 0.00498 0.00445 1.07405 D52 -0.95729 0.00012 0.00056 0.00376 0.00431 -0.95298 D53 -1.07003 -0.00036 -0.00295 0.00233 -0.00062 -1.07065 D54 -3.09649 -0.00003 -0.00187 0.00478 0.00291 -3.09358 D55 1.15980 0.00010 -0.00080 0.00357 0.00277 1.16257 D56 -3.10276 0.00029 -0.00231 0.00930 0.00702 -3.09574 D57 1.14740 0.00045 -0.00153 0.01002 0.00852 1.15591 D58 -0.96362 0.00063 -0.00106 0.00872 0.00770 -0.95592 D59 1.02868 -0.00009 -0.00228 0.00859 0.00631 1.03499 D60 -1.00435 0.00008 -0.00151 0.00931 0.00780 -0.99654 D61 -3.11537 0.00026 -0.00104 0.00802 0.00699 -3.10837 D62 -1.07108 -0.00001 -0.00313 0.00896 0.00582 -1.06526 D63 -3.10411 0.00016 -0.00235 0.00968 0.00731 -3.09680 D64 1.06806 0.00034 -0.00188 0.00839 0.00650 1.07456 D65 -0.24979 0.00009 -0.00963 0.00203 -0.00760 -0.25739 D66 1.82540 -0.00053 -0.01027 0.00018 -0.01010 1.81530 D67 -2.34774 -0.00049 -0.01040 0.00113 -0.00929 -2.35703 D68 0.41460 -0.00019 0.00686 0.00340 0.01027 0.42487 D69 2.40800 0.00051 0.00948 0.00587 0.01535 2.42335 D70 -1.66055 0.00010 0.00802 0.00784 0.01586 -1.64469 D71 -0.41848 0.00027 -0.00046 -0.00761 -0.00807 -0.42655 D72 -2.41290 -0.00024 -0.00448 -0.00739 -0.01187 -2.42477 D73 1.65514 -0.00021 -0.00336 -0.00745 -0.01080 1.64434 D74 0.00570 0.00003 0.00437 -0.01092 -0.00655 -0.00085 D75 -2.12837 -0.00008 0.00435 -0.00994 -0.00560 -2.13397 D76 2.10627 -0.00009 0.00580 -0.00955 -0.00375 2.10252 D77 2.14084 0.00001 0.00444 -0.01140 -0.00696 2.13388 D78 0.00677 -0.00009 0.00442 -0.01042 -0.00601 0.00076 D79 -2.04177 -0.00010 0.00587 -0.01003 -0.00416 -2.04593 D80 -2.09634 0.00025 0.00571 -0.01118 -0.00546 -2.10180 D81 2.05278 0.00014 0.00568 -0.01020 -0.00451 2.04827 D82 0.00424 0.00013 0.00714 -0.00980 -0.00266 0.00157 Item Value Threshold Converged? Maximum Force 0.004827 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.089428 0.001800 NO RMS Displacement 0.013447 0.001200 NO Predicted change in Energy=-2.551165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615710 0.223188 -0.164396 2 6 0 -3.164713 0.271762 -0.056136 3 1 0 -3.530168 1.277160 0.225446 4 6 0 -1.734054 -1.677956 -1.632938 5 6 0 -1.191656 -1.188064 -0.507003 6 6 0 -2.676880 -0.730101 -2.344237 7 1 0 -3.114487 -1.180560 -3.256161 8 1 0 -1.151553 0.584165 0.773538 9 1 0 -0.509295 -1.702778 0.150009 10 1 0 -1.560383 -2.655842 -2.052627 11 8 0 -4.589025 -1.429533 -0.926841 12 8 0 -3.653428 -0.582828 1.001274 13 6 0 -3.799747 -0.300311 -1.360567 14 1 0 -4.536044 0.371818 -1.840052 15 6 0 -1.872301 0.559963 -2.668312 16 1 0 -2.523996 1.308982 -3.147760 17 1 0 -1.084013 0.321039 -3.404336 18 6 0 -1.241843 1.125237 -1.374099 19 1 0 -1.574170 2.161655 -1.195777 20 1 0 -0.142429 1.167158 -1.471127 21 6 0 -4.206238 -1.777449 0.418697 22 1 0 -5.126771 -2.013176 0.968949 23 1 0 -3.441932 -2.566997 0.396494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553541 0.000000 3 H 2.219907 1.106196 0.000000 4 C 2.405196 2.886952 3.925853 0.000000 5 C 1.512889 2.495461 3.475982 1.342355 0.000000 6 C 2.605100 2.545019 3.370530 1.514363 2.406459 7 H 3.711583 3.514530 4.281911 2.188116 3.354877 8 H 1.107008 2.199720 2.537412 3.353748 2.186821 9 H 2.243290 3.315501 4.243983 2.163227 1.078059 10 H 3.443442 3.889823 4.953603 1.078222 2.163166 11 O 3.486174 2.383526 3.126520 2.951465 3.431718 12 O 2.482084 1.444743 2.019073 3.438367 2.949836 13 C 2.544581 1.559512 2.253114 2.497835 2.884236 14 H 3.370202 2.252314 2.469355 3.477875 3.923669 15 C 2.539459 2.928627 3.411266 2.469695 2.861840 16 H 3.302180 3.323325 3.520216 3.441002 3.870913 17 H 3.284736 3.942359 4.480309 2.748889 3.268565 18 C 1.554622 2.482514 2.796079 2.857824 2.470978 19 H 2.196161 2.720349 2.574516 3.867723 3.441124 20 H 2.183845 3.455160 3.790414 3.264066 2.752722 21 C 3.324663 2.347234 3.134494 3.214155 3.208115 22 H 4.314319 3.181417 3.732057 4.288673 4.283033 23 H 3.381541 2.887954 3.848972 2.797469 2.789535 6 7 8 9 10 6 C 0.000000 7 H 1.107257 0.000000 8 H 3.711393 4.817244 0.000000 9 H 3.444675 4.319922 2.455889 0.000000 10 H 2.245012 2.457680 4.318796 2.620062 0.000000 11 O 2.480830 2.768028 4.331568 4.228293 3.455995 12 O 3.488235 4.332839 2.770039 3.444490 4.243176 13 C 1.553435 2.199476 3.514205 3.882760 3.322985 14 H 2.219216 2.536940 4.281440 4.947625 4.250467 15 C 1.554554 2.217660 3.516588 3.862734 3.289037 16 H 2.197017 2.560908 4.217291 4.899490 4.224654 17 H 2.183101 2.529740 4.186697 4.130316 3.303917 18 C 2.538262 3.516482 2.216587 3.295026 3.854663 19 H 3.301088 4.217601 2.558374 4.228349 4.893124 20 H 3.284106 4.187034 2.529175 3.316504 4.118746 21 C 3.327113 3.879791 3.877401 3.707446 3.725529 22 H 4.315722 4.753324 4.752550 4.699797 4.718269 23 H 3.386901 3.920627 3.913799 3.067244 3.089711 11 12 13 14 15 11 O 0.000000 12 O 2.304317 0.000000 13 C 1.444375 2.383174 0.000000 14 H 2.020304 3.124659 1.106253 0.000000 15 C 3.790964 4.236065 2.483006 2.795879 0.000000 16 H 4.086110 4.697770 2.722393 2.576182 1.102546 17 H 4.635472 5.179602 3.455182 3.790261 1.104633 18 C 4.234443 3.791520 2.928351 3.411232 1.546608 19 H 4.696627 4.084425 3.322894 3.520128 2.196055 20 H 5.177959 4.637060 3.942291 4.480236 2.189610 21 C 1.441542 1.439484 2.347968 3.135294 4.521104 22 H 2.055196 2.053700 3.181437 3.731976 5.517453 23 H 2.088268 2.085046 2.890184 3.851735 4.651308 16 17 18 19 20 16 H 0.000000 17 H 1.765054 0.000000 18 C 2.196259 2.189408 0.000000 19 H 2.332265 2.916480 1.102906 0.000000 20 H 2.916003 2.310800 1.104483 1.764858 0.000000 21 C 5.007556 5.363537 4.519661 5.005082 5.362526 22 H 5.895631 6.396724 5.516536 5.893744 6.396261 23 H 5.331751 5.324176 4.648439 5.327665 5.321526 21 22 23 21 C 0.000000 22 H 1.098055 0.000000 23 H 1.099110 1.863627 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722322 1.302899 0.100036 2 6 0 -0.428417 0.779397 -0.802867 3 1 0 -0.405756 1.234905 -1.810671 4 6 0 0.605168 -0.671091 1.469197 5 6 0 0.598071 0.671245 1.469126 6 6 0 0.725995 -1.302198 0.097921 7 1 0 0.709578 -2.408412 0.143051 8 1 0 0.704745 2.408828 0.145640 9 1 0 0.508147 1.309783 2.333068 10 1 0 0.531519 -1.310174 2.334479 11 8 0 -1.721121 -1.154163 -0.281849 12 8 0 -1.725022 1.150149 -0.284561 13 6 0 -0.426941 -0.780114 -0.802816 14 1 0 -0.403437 -1.234448 -1.811193 15 6 0 2.041797 -0.771183 -0.537161 16 1 0 2.159572 -1.162743 -1.561083 17 1 0 2.903188 -1.152639 0.039650 18 6 0 2.039608 0.775422 -0.535082 19 1 0 2.155558 1.169518 -1.558628 20 1 0 2.900572 1.158159 0.041231 21 6 0 -2.326885 -0.001015 0.335680 22 1 0 -3.389369 -0.003092 0.058465 23 1 0 -2.109476 0.002252 1.413068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268747 1.1685444 1.0609585 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9762605567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002876 0.002202 -0.000512 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.114044297631 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462404 0.000650732 0.000121091 2 6 -0.000335112 -0.000451119 -0.000142999 3 1 0.000014754 -0.000136766 -0.000097161 4 6 0.000070155 0.000122585 0.001187720 5 6 -0.000498835 -0.001159861 -0.001059520 6 6 0.000307785 0.000143956 -0.000096421 7 1 0.000052641 0.000041973 0.000041575 8 1 0.000031816 0.000046126 0.000109453 9 1 0.000344686 0.000017052 -0.000236009 10 1 -0.000041440 0.000042610 0.000071054 11 8 0.000366077 -0.000078279 0.000690090 12 8 0.000239385 0.000414301 -0.000123396 13 6 0.000222829 -0.000086355 0.000481154 14 1 0.000029716 -0.000152664 0.000135332 15 6 0.000077315 -0.000113958 0.000060180 16 1 -0.000027106 0.000041858 0.000039655 17 1 -0.000063769 0.000063192 -0.000019335 18 6 -0.000095315 0.000212125 0.000010738 19 1 0.000008980 -0.000055074 -0.000076266 20 1 -0.000020073 -0.000028712 0.000034392 21 6 -0.000045693 0.000434023 -0.000858291 22 1 -0.000044652 -0.000024057 -0.000036868 23 1 -0.000131739 0.000056310 -0.000236166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187720 RMS 0.000336069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112616 RMS 0.000176062 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.34D-04 DEPred=-2.55D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.0644D+00 4.9892D-01 Trust test= 9.17D-01 RLast= 1.66D-01 DXMaxT set to 1.23D+00 ITU= 1 -1 1 0 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00236 0.00310 0.00423 0.00546 0.00920 Eigenvalues --- 0.01456 0.01777 0.02310 0.02651 0.03361 Eigenvalues --- 0.03792 0.04303 0.04625 0.04732 0.04796 Eigenvalues --- 0.04870 0.05044 0.05317 0.06630 0.06831 Eigenvalues --- 0.07470 0.07648 0.07778 0.07866 0.08015 Eigenvalues --- 0.08072 0.08590 0.09012 0.09418 0.09640 Eigenvalues --- 0.10343 0.10971 0.11801 0.12460 0.14591 Eigenvalues --- 0.15591 0.15974 0.16438 0.18127 0.18506 Eigenvalues --- 0.20360 0.21571 0.22322 0.23356 0.24301 Eigenvalues --- 0.26589 0.27455 0.31481 0.32999 0.34756 Eigenvalues --- 0.35494 0.36472 0.36644 0.37196 0.37216 Eigenvalues --- 0.37227 0.37242 0.37359 0.37402 0.37718 Eigenvalues --- 0.37829 0.43044 0.60144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.04573508D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60550 0.13043 0.26407 Iteration 1 RMS(Cart)= 0.00425792 RMS(Int)= 0.00002968 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00001867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93577 -0.00023 0.00025 -0.00058 -0.00032 2.93545 R2 2.85895 0.00081 0.00306 0.00002 0.00309 2.86203 R3 2.09194 0.00012 -0.00018 0.00041 0.00023 2.09218 R4 2.93781 -0.00002 -0.00032 -0.00006 -0.00038 2.93743 R5 2.09041 -0.00015 -0.00038 0.00012 -0.00025 2.09016 R6 2.73017 -0.00057 -0.00008 -0.00151 -0.00160 2.72857 R7 2.94705 -0.00054 -0.00325 0.00346 0.00022 2.94727 R8 2.53668 -0.00111 -0.00035 -0.00113 -0.00150 2.53518 R9 2.86173 0.00008 0.00013 -0.00029 -0.00019 2.86154 R10 2.03754 -0.00007 -0.00012 0.00002 -0.00010 2.03744 R11 2.03724 0.00007 -0.00009 0.00032 0.00023 2.03746 R12 2.09241 -0.00007 -0.00005 -0.00014 -0.00019 2.09222 R13 2.93557 -0.00013 0.00023 -0.00121 -0.00098 2.93458 R14 2.93768 -0.00007 0.00105 -0.00166 -0.00061 2.93707 R15 2.72947 -0.00043 0.00012 -0.00116 -0.00104 2.72843 R16 2.72412 -0.00105 -0.00248 -0.00144 -0.00392 2.72020 R17 2.72023 0.00004 0.00042 0.00076 0.00118 2.72141 R18 2.09052 -0.00017 -0.00013 0.00000 -0.00013 2.09038 R19 2.08351 0.00003 0.00003 0.00014 0.00017 2.08368 R20 2.08745 -0.00005 0.00005 -0.00027 -0.00022 2.08724 R21 2.92267 -0.00020 -0.00045 0.00041 -0.00003 2.92263 R22 2.08419 -0.00007 0.00004 0.00000 0.00004 2.08423 R23 2.08717 -0.00002 -0.00008 -0.00008 -0.00016 2.08701 R24 2.07502 0.00002 -0.00037 0.00071 0.00034 2.07537 R25 2.07702 -0.00013 0.00002 -0.00021 -0.00019 2.07683 A1 1.90120 -0.00012 0.00050 -0.00065 -0.00015 1.90105 A2 1.92711 0.00002 -0.00022 0.00056 0.00034 1.92746 A3 1.85029 0.00005 -0.00009 -0.00016 -0.00025 1.85004 A4 1.95900 0.00009 0.00023 -0.00048 -0.00025 1.95875 A5 1.87301 0.00003 -0.00052 0.00011 -0.00041 1.87260 A6 1.94900 -0.00008 0.00009 0.00060 0.00069 1.94969 A7 1.95580 0.00002 -0.00022 0.00026 0.00004 1.95584 A8 1.94958 -0.00004 0.00024 -0.00113 -0.00089 1.94869 A9 1.91373 -0.00003 0.00047 -0.00039 0.00009 1.91383 A10 1.81271 0.00000 -0.00076 0.00211 0.00135 1.81405 A11 1.99521 0.00000 -0.00012 -0.00059 -0.00072 1.99449 A12 1.83119 0.00005 0.00037 -0.00024 0.00014 1.83132 A13 2.00107 0.00010 -0.00036 0.00036 0.00005 2.00112 A14 2.20482 -0.00007 -0.00005 0.00000 0.00010 2.20492 A15 2.07729 -0.00003 0.00006 -0.00037 -0.00016 2.07714 A16 2.00107 -0.00004 -0.00041 0.00058 0.00016 2.00123 A17 2.07690 0.00014 0.00033 -0.00028 0.00009 2.07699 A18 2.20520 -0.00010 -0.00008 -0.00022 -0.00026 2.20494 A19 1.95872 -0.00003 -0.00025 0.00027 0.00003 1.95875 A20 1.90262 -0.00011 -0.00013 -0.00111 -0.00125 1.90137 A21 1.87036 0.00020 0.00017 0.00173 0.00190 1.87226 A22 1.92666 0.00003 -0.00002 0.00039 0.00037 1.92703 A23 1.95031 -0.00007 -0.00016 -0.00046 -0.00062 1.94969 A24 1.85096 -0.00002 0.00042 -0.00088 -0.00045 1.85051 A25 1.90062 -0.00009 -0.00026 -0.00026 -0.00052 1.90010 A26 1.90138 -0.00028 -0.00032 -0.00114 -0.00145 1.89993 A27 1.91432 0.00006 0.00028 -0.00021 0.00007 1.91438 A28 1.83189 0.00009 0.00062 -0.00117 -0.00055 1.83134 A29 1.99400 -0.00006 -0.00042 0.00107 0.00064 1.99465 A30 1.94855 -0.00011 0.00005 0.00032 0.00037 1.94892 A31 1.95491 0.00006 -0.00016 0.00067 0.00051 1.95542 A32 1.81466 -0.00005 -0.00033 -0.00082 -0.00115 1.81351 A33 1.92677 0.00004 0.00006 -0.00110 -0.00105 1.92572 A34 1.90578 0.00000 0.00015 0.00035 0.00050 1.90628 A35 1.91754 -0.00004 0.00003 0.00068 0.00072 1.91826 A36 1.85355 -0.00001 0.00012 -0.00035 -0.00022 1.85332 A37 1.93536 -0.00003 0.00014 -0.00122 -0.00107 1.93429 A38 1.92381 0.00004 -0.00051 0.00163 0.00111 1.92492 A39 1.91882 -0.00009 -0.00033 -0.00019 -0.00051 1.91832 A40 1.92515 0.00005 0.00013 0.00027 0.00040 1.92555 A41 1.90685 0.00002 0.00003 0.00012 0.00014 1.90699 A42 1.93470 0.00004 0.00066 -0.00126 -0.00061 1.93410 A43 1.92424 -0.00001 -0.00055 0.00132 0.00077 1.92500 A44 1.85300 -0.00001 0.00006 -0.00023 -0.00017 1.85283 A45 1.85401 0.00023 0.00063 -0.00024 0.00039 1.85440 A46 1.87229 -0.00010 0.00035 -0.00014 0.00020 1.87249 A47 1.91683 -0.00028 -0.00113 0.00003 -0.00110 1.91574 A48 1.87266 -0.00001 -0.00122 0.00208 0.00085 1.87351 A49 1.91482 0.00013 0.00166 -0.00193 -0.00027 1.91456 A50 2.02514 0.00005 -0.00023 0.00024 0.00000 2.02514 D1 3.10974 0.00004 -0.00083 0.00130 0.00047 3.11021 D2 1.08393 0.00006 0.00011 -0.00078 -0.00068 1.08325 D3 -0.93840 0.00004 -0.00079 0.00041 -0.00038 -0.93877 D4 0.95101 0.00000 -0.00131 0.00197 0.00066 0.95167 D5 -1.07481 0.00001 -0.00037 -0.00012 -0.00048 -1.07529 D6 -3.09713 -0.00001 -0.00126 0.00108 -0.00018 -3.09731 D7 -1.16281 0.00005 -0.00124 0.00103 -0.00021 -1.16302 D8 3.09456 0.00007 -0.00030 -0.00105 -0.00135 3.09320 D9 1.07223 0.00005 -0.00120 0.00014 -0.00106 1.07118 D10 0.99467 -0.00005 -0.00481 -0.00029 -0.00510 0.98957 D11 -2.14056 -0.00012 -0.00676 -0.01218 -0.01894 -2.15950 D12 3.13433 -0.00005 -0.00459 -0.00035 -0.00494 3.12939 D13 -0.00090 -0.00011 -0.00654 -0.01224 -0.01878 -0.01967 D14 -1.00123 -0.00007 -0.00468 0.00017 -0.00452 -1.00575 D15 2.14673 -0.00013 -0.00664 -0.01172 -0.01836 2.12837 D16 -1.07383 -0.00004 -0.00240 0.00108 -0.00132 -1.07514 D17 1.06495 -0.00002 -0.00170 -0.00045 -0.00215 1.06280 D18 3.09552 0.00001 -0.00153 -0.00051 -0.00204 3.09348 D19 0.95593 -0.00013 -0.00212 0.00030 -0.00181 0.95412 D20 3.09471 -0.00011 -0.00142 -0.00122 -0.00264 3.09207 D21 -1.15791 -0.00008 -0.00125 -0.00128 -0.00253 -1.16044 D22 3.10971 -0.00006 -0.00213 0.00016 -0.00197 3.10774 D23 -1.03470 -0.00003 -0.00143 -0.00137 -0.00280 -1.03750 D24 0.99587 0.00000 -0.00126 -0.00143 -0.00269 0.99318 D25 -1.81060 -0.00007 -0.00448 0.00398 -0.00051 -1.81111 D26 2.36131 -0.00007 -0.00388 0.00297 -0.00091 2.36040 D27 0.26151 -0.00009 -0.00356 0.00279 -0.00078 0.26073 D28 -0.00169 0.00004 0.00272 -0.00047 0.00224 0.00055 D29 2.09390 -0.00002 0.00327 -0.00086 0.00240 2.09630 D30 -2.21302 -0.00005 0.00304 -0.00204 0.00100 -2.21202 D31 2.21129 0.00004 0.00272 -0.00091 0.00182 2.21311 D32 -1.97630 -0.00001 0.00327 -0.00130 0.00197 -1.97433 D33 -0.00003 -0.00004 0.00305 -0.00247 0.00057 0.00054 D34 -2.09780 0.00007 0.00198 0.00119 0.00317 -2.09464 D35 -0.00221 0.00002 0.00253 0.00080 0.00332 0.00111 D36 1.97406 -0.00001 0.00230 -0.00037 0.00192 1.97598 D37 -0.00746 0.00016 0.00643 0.00117 0.00760 0.00015 D38 3.12722 0.00023 0.00856 0.01408 0.02263 -3.13333 D39 3.13745 0.00002 0.00651 0.00289 0.00940 -3.13633 D40 -0.01105 0.00009 0.00863 0.01580 0.02443 0.01338 D41 -3.12370 -0.00008 -0.00380 -0.00167 -0.00546 -3.12916 D42 -0.98380 -0.00014 -0.00408 -0.00177 -0.00585 -0.98965 D43 1.01222 -0.00012 -0.00356 -0.00245 -0.00601 1.00620 D44 0.01483 0.00004 -0.00388 -0.00325 -0.00712 0.00771 D45 2.15473 -0.00002 -0.00416 -0.00336 -0.00751 2.14722 D46 -2.13243 0.00001 -0.00364 -0.00403 -0.00767 -2.14010 D47 0.93794 0.00010 -0.00060 0.00086 0.00025 0.93820 D48 -1.08499 0.00002 -0.00156 0.00224 0.00067 -1.08432 D49 -3.11202 0.00011 -0.00107 0.00262 0.00155 -3.11047 D50 3.09698 0.00001 -0.00101 0.00071 -0.00030 3.09668 D51 1.07405 -0.00007 -0.00197 0.00208 0.00011 1.07417 D52 -0.95298 0.00002 -0.00148 0.00247 0.00099 -0.95199 D53 -1.07065 -0.00007 -0.00095 -0.00017 -0.00112 -1.07177 D54 -3.09358 -0.00015 -0.00191 0.00121 -0.00070 -3.09428 D55 1.16257 -0.00006 -0.00142 0.00160 0.00018 1.16275 D56 -3.09574 0.00005 -0.00371 0.00480 0.00111 -3.09463 D57 1.15591 0.00004 -0.00398 0.00565 0.00168 1.15760 D58 -0.95592 0.00001 -0.00347 0.00300 -0.00046 -0.95637 D59 1.03499 0.00000 -0.00342 0.00358 0.00016 1.03515 D60 -0.99654 -0.00001 -0.00369 0.00443 0.00074 -0.99580 D61 -3.10837 -0.00004 -0.00318 0.00178 -0.00140 -3.10977 D62 -1.06526 0.00001 -0.00357 0.00392 0.00035 -1.06492 D63 -3.09680 0.00000 -0.00384 0.00477 0.00092 -3.09587 D64 1.07456 -0.00003 -0.00333 0.00211 -0.00122 1.07334 D65 -0.25739 -0.00006 -0.00091 -0.00441 -0.00532 -0.26271 D66 1.81530 0.00000 -0.00019 -0.00519 -0.00538 1.80992 D67 -2.35703 -0.00001 -0.00056 -0.00472 -0.00528 -2.36231 D68 0.42487 0.00005 -0.00127 0.00653 0.00527 0.43014 D69 2.42335 0.00010 -0.00220 0.00873 0.00652 2.42987 D70 -1.64469 -0.00009 -0.00300 0.00894 0.00594 -1.63874 D71 -0.42655 -0.00002 0.00299 -0.00578 -0.00279 -0.42934 D72 -2.42477 -0.00001 0.00286 -0.00646 -0.00360 -2.42837 D73 1.64434 -0.00015 0.00290 -0.00691 -0.00401 1.64032 D74 -0.00085 -0.00001 0.00436 -0.00216 0.00221 0.00136 D75 -2.13397 -0.00003 0.00397 -0.00153 0.00245 -2.13152 D76 2.10252 -0.00004 0.00384 -0.00129 0.00255 2.10507 D77 2.13388 0.00000 0.00455 -0.00389 0.00066 2.13454 D78 0.00076 -0.00003 0.00417 -0.00327 0.00090 0.00166 D79 -2.04593 -0.00004 0.00403 -0.00303 0.00100 -2.04493 D80 -2.10180 -0.00001 0.00447 -0.00406 0.00042 -2.10138 D81 2.04827 -0.00004 0.00409 -0.00343 0.00066 2.04892 D82 0.00157 -0.00005 0.00395 -0.00319 0.00076 0.00233 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.025357 0.001800 NO RMS Displacement 0.004258 0.001200 NO Predicted change in Energy=-1.765929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616230 0.223973 -0.163171 2 6 0 -3.165109 0.272445 -0.055499 3 1 0 -3.530744 1.277723 0.225750 4 6 0 -1.738161 -1.680377 -1.628701 5 6 0 -1.191750 -1.188747 -0.506418 6 6 0 -2.677088 -0.730806 -2.342650 7 1 0 -3.114157 -1.180938 -3.254870 8 1 0 -1.152049 0.584480 0.775079 9 1 0 -0.495877 -1.697441 0.141240 10 1 0 -1.571551 -2.661456 -2.043640 11 8 0 -4.591362 -1.425693 -0.926903 12 8 0 -3.652763 -0.583022 1.000537 13 6 0 -3.799802 -0.298769 -1.360611 14 1 0 -4.535256 0.373599 -1.840892 15 6 0 -1.871286 0.558044 -2.666967 16 1 0 -2.522957 1.306725 -3.147188 17 1 0 -1.083110 0.318627 -3.402778 18 6 0 -1.242435 1.125567 -1.372978 19 1 0 -1.576840 2.161641 -1.196419 20 1 0 -0.143067 1.169508 -1.468681 21 6 0 -4.205436 -1.776851 0.414670 22 1 0 -5.124231 -2.017116 0.966225 23 1 0 -3.439580 -2.564581 0.386906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553373 0.000000 3 H 2.219687 1.106063 0.000000 4 C 2.406075 2.885249 3.924628 0.000000 5 C 1.514523 2.496509 3.477131 1.341561 0.000000 6 C 2.605216 2.544747 3.370400 1.514263 2.405761 7 H 3.711626 3.514384 4.281738 2.187973 3.354057 8 H 1.107132 2.199917 2.537822 3.354290 2.188182 9 H 2.244926 3.323245 4.250784 2.162464 1.078179 10 H 3.444396 3.885860 4.950324 1.078169 2.162446 11 O 3.486559 2.382690 3.124416 2.949261 3.433702 12 O 2.480508 1.443898 2.019296 3.432605 2.948626 13 C 2.544623 1.559627 2.252612 2.496212 2.885072 14 H 3.370140 2.252813 2.469311 3.476720 3.924382 15 C 2.538829 2.928363 3.411679 2.471082 2.860248 16 H 3.301343 3.322746 3.520396 3.441582 3.869517 17 H 3.284544 3.942224 4.480736 2.751810 3.266937 18 C 1.554421 2.481984 2.795611 2.860850 2.471748 19 H 2.196295 2.719074 2.573251 3.869625 3.442310 20 H 2.183713 3.454641 3.789349 3.269828 2.754460 21 C 3.322827 2.345837 3.133899 3.205015 3.205709 22 H 4.313245 3.181850 3.734096 4.279311 4.280103 23 H 3.376866 2.884402 3.846763 2.781963 2.782749 6 7 8 9 10 6 C 0.000000 7 H 1.107156 0.000000 8 H 3.711597 4.817370 0.000000 9 H 3.444093 4.319228 2.457535 0.000000 10 H 2.244778 2.457365 4.319405 2.619179 0.000000 11 O 2.480253 2.767936 4.332021 4.241199 3.448691 12 O 3.485783 4.330830 2.769018 3.456334 4.233006 13 C 1.552914 2.199215 3.514526 3.889442 3.318723 14 H 2.219067 2.536817 4.281806 4.953245 4.246906 15 C 1.554231 2.216849 3.516487 3.855514 3.292956 16 H 2.196035 2.559216 4.217251 4.893652 4.227228 17 H 2.183104 2.528977 4.186874 4.119397 3.311605 18 C 2.538624 3.516366 2.217000 3.289313 3.860006 19 H 3.300097 4.215851 2.560213 4.224965 4.896946 20 H 3.285768 4.188370 2.528786 3.306919 4.128853 21 C 3.321577 3.874471 3.876718 3.720470 3.709874 22 H 4.311816 4.749446 4.752164 4.712160 4.700638 23 H 3.375590 3.909335 3.911529 3.078583 3.066997 11 12 13 14 15 11 O 0.000000 12 O 2.303494 0.000000 13 C 1.443824 2.382738 0.000000 14 H 2.018904 3.125322 1.106183 0.000000 15 C 3.789703 4.233943 2.481908 2.795202 0.000000 16 H 4.083391 4.695874 2.720258 2.574196 1.102638 17 H 4.634700 5.177380 3.454278 3.789436 1.104518 18 C 4.233582 3.789792 2.927287 3.409849 1.546591 19 H 4.693501 4.082799 3.319960 3.516343 2.195616 20 H 5.178408 4.635338 3.941982 4.479211 2.190095 21 C 1.439468 1.440109 2.345397 3.133812 4.516246 22 H 2.053695 2.054999 3.181351 3.733941 5.514815 23 H 2.085608 2.085321 2.884004 3.846621 4.640741 16 17 18 19 20 16 H 0.000000 17 H 1.764887 0.000000 18 C 2.195536 2.190120 0.000000 19 H 2.330562 2.916932 1.102928 0.000000 20 H 2.915491 2.312663 1.104400 1.764698 0.000000 21 C 5.002601 5.358438 4.516534 5.001684 5.360119 22 H 5.893617 6.393320 5.515130 5.892625 6.394946 23 H 5.321375 5.312960 4.641318 5.321081 5.315413 21 22 23 21 C 0.000000 22 H 1.098237 0.000000 23 H 1.099011 1.863700 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724196 1.302651 0.098756 2 6 0 -0.427355 0.780186 -0.803424 3 1 0 -0.404287 1.234829 -1.811463 4 6 0 0.598640 -0.670670 1.469683 5 6 0 0.599383 0.670890 1.469552 6 6 0 0.722939 -1.302565 0.099190 7 1 0 0.705397 -2.408642 0.144810 8 1 0 0.708106 2.408728 0.144319 9 1 0 0.528215 1.309821 2.335100 10 1 0 0.515190 -1.309326 2.334324 11 8 0 -1.722719 -1.151228 -0.284882 12 8 0 -1.722043 1.152266 -0.283634 13 6 0 -0.427470 -0.779442 -0.803277 14 1 0 -0.403923 -1.234482 -1.811257 15 6 0 2.039880 -0.774150 -0.534904 16 1 0 2.156945 -1.167103 -1.558474 17 1 0 2.900426 -1.156831 0.042137 18 6 0 2.040196 0.772440 -0.536261 19 1 0 2.155756 1.163457 -1.561054 20 1 0 2.902121 1.155828 0.038021 21 6 0 -2.323373 -0.000042 0.336449 22 1 0 -3.387387 -0.000344 0.064420 23 1 0 -2.100676 -0.000030 1.412661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265870 1.1697140 1.0621737 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0521033777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000072 0.000765 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.114052417064 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084967 -0.000100115 -0.000099980 2 6 -0.000056559 -0.000152845 -0.000349571 3 1 -0.000012545 -0.000079663 -0.000026524 4 6 -0.000143283 -0.000093698 0.000433858 5 6 0.000406281 0.000245835 -0.000499057 6 6 0.000022199 -0.000077960 -0.000015619 7 1 0.000019002 -0.000022088 -0.000021614 8 1 -0.000014550 -0.000021917 -0.000006402 9 1 -0.000250319 -0.000110858 0.000163735 10 1 0.000167586 0.000073619 -0.000113592 11 8 -0.000186921 -0.000047468 -0.000210141 12 8 -0.000128436 0.000001466 0.000114453 13 6 0.000025060 0.000315835 0.000305306 14 1 0.000046922 -0.000013871 0.000106411 15 6 0.000107483 0.000052353 -0.000018146 16 1 -0.000007833 0.000067335 -0.000035147 17 1 0.000011571 0.000040845 0.000036672 18 6 -0.000012783 0.000102986 -0.000018047 19 1 0.000024552 -0.000050784 -0.000026097 20 1 0.000000112 -0.000049001 -0.000018736 21 6 0.000035926 -0.000059751 0.000250288 22 1 0.000057240 0.000066901 0.000024859 23 1 -0.000025738 -0.000087156 0.000023088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499057 RMS 0.000146286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302197 RMS 0.000065130 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -8.12D-06 DEPred=-1.77D-05 R= 4.60D-01 Trust test= 4.60D-01 RLast= 5.53D-02 DXMaxT set to 1.23D+00 ITU= 0 1 -1 1 0 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00266 0.00384 0.00539 0.00600 0.00847 Eigenvalues --- 0.01454 0.01847 0.02363 0.02756 0.03359 Eigenvalues --- 0.03791 0.04312 0.04634 0.04725 0.04794 Eigenvalues --- 0.04879 0.05040 0.05364 0.06745 0.06852 Eigenvalues --- 0.07473 0.07660 0.07795 0.07863 0.08010 Eigenvalues --- 0.08337 0.08588 0.09005 0.09553 0.09760 Eigenvalues --- 0.10416 0.11004 0.11834 0.12509 0.14579 Eigenvalues --- 0.15588 0.15965 0.16501 0.18331 0.18758 Eigenvalues --- 0.20396 0.21651 0.22441 0.23409 0.24411 Eigenvalues --- 0.26622 0.27451 0.31548 0.33171 0.34780 Eigenvalues --- 0.35609 0.36453 0.36580 0.37134 0.37204 Eigenvalues --- 0.37229 0.37242 0.37355 0.37447 0.37705 Eigenvalues --- 0.37838 0.43111 0.57806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.27219030D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47034 0.32935 0.06571 0.13459 Iteration 1 RMS(Cart)= 0.00184669 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93545 0.00006 0.00030 -0.00026 0.00004 2.93549 R2 2.86203 -0.00008 -0.00008 0.00057 0.00049 2.86253 R3 2.09218 -0.00002 -0.00021 0.00033 0.00011 2.09229 R4 2.93743 0.00001 0.00004 -0.00030 -0.00026 2.93717 R5 2.09016 -0.00008 -0.00006 -0.00003 -0.00009 2.09006 R6 2.72857 0.00016 0.00080 -0.00088 -0.00008 2.72849 R7 2.94727 -0.00030 -0.00176 -0.00017 -0.00193 2.94534 R8 2.53518 -0.00024 0.00061 -0.00139 -0.00079 2.53439 R9 2.86154 0.00006 0.00017 0.00005 0.00020 2.86175 R10 2.03744 0.00000 -0.00001 0.00007 0.00006 2.03750 R11 2.03746 -0.00001 -0.00017 0.00032 0.00016 2.03762 R12 2.09222 0.00002 0.00007 -0.00012 -0.00005 2.09217 R13 2.93458 0.00024 0.00063 -0.00056 0.00008 2.93466 R14 2.93707 0.00014 0.00086 -0.00061 0.00024 2.93731 R15 2.72843 0.00021 0.00061 -0.00041 0.00020 2.72864 R16 2.72020 0.00023 0.00081 -0.00095 -0.00014 2.72006 R17 2.72141 -0.00006 -0.00040 0.00047 0.00007 2.72148 R18 2.09038 -0.00009 0.00001 -0.00020 -0.00019 2.09019 R19 2.08368 0.00007 -0.00008 0.00014 0.00006 2.08375 R20 2.08724 -0.00003 0.00014 -0.00021 -0.00007 2.08717 R21 2.92263 -0.00015 -0.00021 0.00015 -0.00006 2.92257 R22 2.08423 -0.00006 0.00000 -0.00014 -0.00013 2.08410 R23 2.08701 0.00000 0.00004 -0.00003 0.00002 2.08703 R24 2.07537 -0.00005 -0.00037 0.00050 0.00013 2.07550 R25 2.07683 0.00004 0.00011 -0.00010 0.00001 2.07684 A1 1.90105 0.00004 0.00033 0.00021 0.00054 1.90158 A2 1.92746 -0.00004 -0.00030 0.00013 -0.00016 1.92730 A3 1.85004 0.00006 0.00009 -0.00004 0.00005 1.85009 A4 1.95875 -0.00001 0.00025 -0.00035 -0.00011 1.95864 A5 1.87260 -0.00002 -0.00005 -0.00045 -0.00050 1.87210 A6 1.94969 -0.00003 -0.00031 0.00051 0.00019 1.94988 A7 1.95584 -0.00002 -0.00013 -0.00030 -0.00043 1.95542 A8 1.94869 0.00003 0.00059 -0.00045 0.00014 1.94883 A9 1.91383 0.00003 0.00019 0.00025 0.00044 1.91427 A10 1.81405 -0.00006 -0.00110 0.00084 -0.00026 1.81379 A11 1.99449 -0.00003 0.00032 -0.00091 -0.00059 1.99390 A12 1.83132 0.00004 0.00012 0.00063 0.00075 1.83208 A13 2.00112 -0.00002 -0.00021 0.00012 -0.00007 2.00104 A14 2.20492 0.00001 -0.00008 0.00017 0.00014 2.20506 A15 2.07714 0.00001 0.00011 -0.00024 -0.00008 2.07706 A16 2.00123 0.00002 -0.00029 0.00025 -0.00005 2.00118 A17 2.07699 -0.00001 0.00012 -0.00010 0.00002 2.07701 A18 2.20494 -0.00001 0.00009 -0.00008 0.00002 2.20496 A19 1.95875 0.00001 -0.00014 0.00010 -0.00004 1.95871 A20 1.90137 0.00000 0.00060 -0.00124 -0.00064 1.90073 A21 1.87226 -0.00003 -0.00092 0.00169 0.00077 1.87304 A22 1.92703 0.00001 -0.00021 0.00046 0.00025 1.92728 A23 1.94969 -0.00003 0.00025 -0.00037 -0.00012 1.94957 A24 1.85051 0.00004 0.00045 -0.00069 -0.00023 1.85028 A25 1.90010 -0.00001 0.00014 -0.00015 0.00000 1.90010 A26 1.89993 0.00007 0.00060 -0.00076 -0.00015 1.89977 A27 1.91438 -0.00005 0.00010 -0.00015 -0.00005 1.91433 A28 1.83134 0.00002 0.00061 -0.00042 0.00019 1.83152 A29 1.99465 -0.00002 -0.00055 0.00022 -0.00034 1.99431 A30 1.94892 0.00007 -0.00017 0.00049 0.00032 1.94924 A31 1.95542 0.00004 -0.00035 0.00068 0.00033 1.95575 A32 1.81351 -0.00005 0.00044 -0.00090 -0.00046 1.81305 A33 1.92572 0.00004 0.00058 -0.00066 -0.00007 1.92565 A34 1.90628 0.00004 -0.00019 0.00043 0.00025 1.90653 A35 1.91826 -0.00005 -0.00037 0.00057 0.00020 1.91846 A36 1.85332 -0.00001 0.00018 -0.00029 -0.00011 1.85321 A37 1.93429 0.00000 0.00064 -0.00107 -0.00043 1.93386 A38 1.92492 -0.00001 -0.00085 0.00101 0.00016 1.92508 A39 1.91832 -0.00001 0.00010 -0.00058 -0.00047 1.91784 A40 1.92555 0.00002 -0.00014 0.00067 0.00053 1.92608 A41 1.90699 -0.00001 -0.00006 -0.00017 -0.00023 1.90676 A42 1.93410 -0.00002 0.00066 -0.00069 -0.00004 1.93406 A43 1.92500 0.00000 -0.00069 0.00073 0.00004 1.92505 A44 1.85283 0.00001 0.00012 0.00008 0.00020 1.85304 A45 1.85440 -0.00012 0.00012 0.00027 0.00039 1.85478 A46 1.87249 0.00006 0.00007 0.00024 0.00031 1.87280 A47 1.91574 0.00004 0.00001 -0.00049 -0.00048 1.91525 A48 1.87351 -0.00005 -0.00107 0.00066 -0.00041 1.87310 A49 1.91456 0.00008 0.00098 -0.00061 0.00038 1.91493 A50 2.02514 -0.00002 -0.00012 -0.00001 -0.00013 2.02501 D1 3.11021 0.00001 -0.00067 0.00131 0.00063 3.11084 D2 1.08325 0.00007 0.00041 0.00073 0.00115 1.08440 D3 -0.93877 -0.00001 -0.00020 0.00007 -0.00013 -0.93890 D4 0.95167 0.00002 -0.00101 0.00153 0.00051 0.95218 D5 -1.07529 0.00008 0.00007 0.00095 0.00103 -1.07427 D6 -3.09731 0.00000 -0.00054 0.00029 -0.00025 -3.09756 D7 -1.16302 0.00004 -0.00052 0.00086 0.00034 -1.16268 D8 3.09320 0.00010 0.00056 0.00029 0.00085 3.09405 D9 1.07118 0.00002 -0.00005 -0.00037 -0.00042 1.07076 D10 0.98957 -0.00001 0.00026 -0.00404 -0.00378 0.98579 D11 -2.15950 0.00012 0.00663 0.00535 0.01197 -2.14753 D12 3.12939 -0.00004 0.00028 -0.00396 -0.00368 3.12571 D13 -0.01967 0.00009 0.00665 0.00542 0.01207 -0.00760 D14 -1.00575 -0.00009 0.00001 -0.00386 -0.00385 -1.00960 D15 2.12837 0.00004 0.00638 0.00552 0.01191 2.14028 D16 -1.07514 -0.00001 -0.00052 0.00014 -0.00038 -1.07552 D17 1.06280 -0.00003 0.00027 -0.00067 -0.00040 1.06240 D18 3.09348 0.00000 0.00030 -0.00028 0.00002 3.09350 D19 0.95412 0.00005 -0.00012 0.00014 0.00003 0.95415 D20 3.09207 0.00004 0.00067 -0.00067 0.00001 3.09208 D21 -1.16044 0.00006 0.00070 -0.00028 0.00042 -1.16002 D22 3.10774 0.00002 -0.00004 -0.00028 -0.00032 3.10742 D23 -1.03750 0.00000 0.00075 -0.00109 -0.00034 -1.03783 D24 0.99318 0.00002 0.00078 -0.00071 0.00007 0.99326 D25 -1.81111 -0.00005 -0.00201 -0.00118 -0.00319 -1.81430 D26 2.36040 -0.00001 -0.00149 -0.00110 -0.00259 2.35781 D27 0.26073 0.00003 -0.00140 -0.00074 -0.00214 0.25859 D28 0.00055 0.00001 0.00020 0.00103 0.00123 0.00178 D29 2.09630 0.00007 0.00039 0.00130 0.00169 2.09799 D30 -2.21202 0.00001 0.00102 0.00007 0.00109 -2.21093 D31 2.21311 -0.00001 0.00043 0.00013 0.00055 2.21366 D32 -1.97433 0.00006 0.00062 0.00039 0.00101 -1.97332 D33 0.00054 0.00000 0.00125 -0.00083 0.00042 0.00096 D34 -2.09464 -0.00006 -0.00067 0.00108 0.00041 -2.09423 D35 0.00111 0.00000 -0.00047 0.00134 0.00087 0.00198 D36 1.97598 -0.00006 0.00015 0.00012 0.00027 1.97625 D37 0.00015 0.00003 -0.00076 0.00579 0.00503 0.00518 D38 -3.13333 -0.00011 -0.00768 -0.00440 -0.01207 3.13778 D39 -3.13633 -0.00003 -0.00163 -0.00548 -0.00710 3.13976 D40 0.01338 -0.00018 -0.00854 -0.01566 -0.02420 -0.01082 D41 -3.12916 -0.00004 0.00096 -0.00423 -0.00327 -3.13243 D42 -0.98965 -0.00001 0.00103 -0.00446 -0.00343 -0.99308 D43 1.00620 0.00002 0.00137 -0.00500 -0.00363 1.00258 D44 0.00771 0.00002 0.00175 0.00615 0.00790 0.01562 D45 2.14722 0.00005 0.00182 0.00592 0.00774 2.15496 D46 -2.14010 0.00008 0.00217 0.00538 0.00755 -2.13256 D47 0.93820 -0.00002 -0.00044 0.00027 -0.00018 0.93802 D48 -1.08432 -0.00005 -0.00115 0.00059 -0.00057 -1.08488 D49 -3.11047 -0.00005 -0.00136 0.00096 -0.00041 -3.11088 D50 3.09668 0.00000 -0.00035 -0.00014 -0.00049 3.09618 D51 1.07417 -0.00003 -0.00106 0.00018 -0.00088 1.07328 D52 -0.95199 -0.00003 -0.00127 0.00055 -0.00073 -0.95271 D53 -1.07177 -0.00001 0.00011 -0.00075 -0.00064 -1.07241 D54 -3.09428 -0.00004 -0.00060 -0.00043 -0.00103 -3.09531 D55 1.16275 -0.00004 -0.00082 -0.00006 -0.00087 1.16188 D56 -3.09463 -0.00001 -0.00247 0.00281 0.00034 -3.09429 D57 1.15760 -0.00004 -0.00291 0.00329 0.00038 1.15797 D58 -0.95637 -0.00002 -0.00152 0.00141 -0.00011 -0.95648 D59 1.03515 0.00002 -0.00182 0.00177 -0.00006 1.03510 D60 -0.99580 -0.00001 -0.00227 0.00224 -0.00003 -0.99583 D61 -3.10977 0.00001 -0.00087 0.00036 -0.00051 -3.11028 D62 -1.06492 0.00000 -0.00200 0.00185 -0.00014 -1.06506 D63 -3.09587 -0.00003 -0.00244 0.00233 -0.00011 -3.09599 D64 1.07334 -0.00001 -0.00105 0.00045 -0.00060 1.07275 D65 -0.26271 0.00000 0.00235 -0.00168 0.00067 -0.26204 D66 1.80992 -0.00002 0.00275 -0.00185 0.00089 1.81081 D67 -2.36231 0.00003 0.00250 -0.00133 0.00117 -2.36114 D68 0.43014 -0.00002 -0.00343 0.00141 -0.00202 0.42812 D69 2.42987 -0.00010 -0.00457 0.00241 -0.00216 2.42771 D70 -1.63874 -0.00006 -0.00467 0.00224 -0.00243 -1.64117 D71 -0.42934 0.00001 0.00300 -0.00032 0.00267 -0.42666 D72 -2.42837 0.00002 0.00336 -0.00103 0.00233 -2.42604 D73 1.64032 0.00003 0.00359 -0.00107 0.00252 1.64284 D74 0.00136 0.00000 0.00105 -0.00008 0.00097 0.00232 D75 -2.13152 -0.00001 0.00072 -0.00008 0.00065 -2.13087 D76 2.10507 -0.00001 0.00060 -0.00021 0.00040 2.10547 D77 2.13454 0.00002 0.00196 -0.00124 0.00072 2.13527 D78 0.00166 0.00001 0.00164 -0.00123 0.00041 0.00207 D79 -2.04493 0.00001 0.00152 -0.00136 0.00015 -2.04477 D80 -2.10138 -0.00001 0.00206 -0.00163 0.00043 -2.10095 D81 2.04892 -0.00002 0.00173 -0.00162 0.00011 2.04903 D82 0.00233 -0.00002 0.00161 -0.00175 -0.00014 0.00219 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.009660 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-7.108722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615410 0.224229 -0.163997 2 6 0 -3.164315 0.271265 -0.055771 3 1 0 -3.530318 1.276315 0.225627 4 6 0 -1.738307 -1.680980 -1.628068 5 6 0 -1.188949 -1.187901 -0.508362 6 6 0 -2.676779 -0.731122 -2.342461 7 1 0 -3.113928 -1.181355 -3.254561 8 1 0 -1.151369 0.584698 0.774408 9 1 0 -0.500814 -1.700197 0.144841 10 1 0 -1.566440 -2.659604 -2.046725 11 8 0 -4.591602 -1.425525 -0.926533 12 8 0 -3.650930 -0.584070 1.000792 13 6 0 -3.799151 -0.298999 -1.360006 14 1 0 -4.534500 0.373879 -1.839502 15 6 0 -1.871388 0.558044 -2.667163 16 1 0 -2.523494 1.306440 -3.147315 17 1 0 -1.083292 0.319055 -3.403145 18 6 0 -1.242807 1.126497 -1.373491 19 1 0 -1.578184 2.162222 -1.197168 20 1 0 -0.143474 1.171262 -1.469321 21 6 0 -4.206581 -1.776703 0.415217 22 1 0 -5.125855 -2.014314 0.967260 23 1 0 -3.442951 -2.566602 0.387481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553393 0.000000 3 H 2.219361 1.106015 0.000000 4 C 2.405916 2.883900 3.923403 0.000000 5 C 1.514783 2.497214 3.477515 1.341143 0.000000 6 C 2.604785 2.543899 3.369482 1.514371 2.405454 7 H 3.711173 3.513531 4.280798 2.188021 3.353684 8 H 1.107192 2.199861 2.537498 3.354055 2.188382 9 H 2.245245 3.319811 4.247829 2.162167 1.078263 10 H 3.444351 3.886785 4.950946 1.078200 2.162168 11 O 3.487244 2.382116 3.123098 2.949356 3.436478 12 O 2.480609 1.443856 2.019025 3.431071 2.950171 13 C 2.544195 1.558604 2.251248 2.495759 2.885932 14 H 3.369095 2.251585 2.467292 3.476471 3.924768 15 C 2.538267 2.928014 3.411187 2.471975 2.859103 16 H 3.300906 3.322631 3.520133 3.442282 3.868697 17 H 3.283934 3.941808 4.480209 2.753194 3.265248 18 C 1.554283 2.481935 2.795055 2.862212 2.471394 19 H 2.196507 2.719248 2.572936 3.870596 3.442278 20 H 2.183424 3.454504 3.788747 3.271693 2.753563 21 C 3.324663 2.345704 3.132762 3.205707 3.210263 22 H 4.314399 3.180897 3.731487 4.280458 4.284816 23 H 3.381238 2.885759 3.847316 2.784345 2.789960 6 7 8 9 10 6 C 0.000000 7 H 1.107129 0.000000 8 H 3.711217 4.816967 0.000000 9 H 3.443923 4.318969 2.457707 0.000000 10 H 2.244851 2.457399 4.319325 2.618965 0.000000 11 O 2.480644 2.768186 4.332367 4.237669 3.453895 12 O 3.485389 4.330491 2.768588 3.449873 4.235600 13 C 1.552955 2.199414 3.513886 3.886766 3.321000 14 H 2.219262 2.537552 4.280484 4.950761 4.249041 15 C 1.554360 2.216856 3.516183 3.858173 3.291079 16 H 2.196120 2.559148 4.217054 4.895854 4.225726 17 H 2.183374 2.529187 4.186543 4.123695 3.308431 18 C 2.538883 3.516489 2.217065 3.293340 3.859086 19 H 3.300006 4.215552 2.560832 4.228474 4.896109 20 H 3.286194 4.188733 2.528681 3.313380 4.127197 21 C 3.322398 3.874997 3.878087 3.716405 3.716318 22 H 4.312634 4.750310 4.752746 4.708083 4.708497 23 H 3.377661 3.910452 3.915579 3.076639 3.074947 11 12 13 14 15 11 O 0.000000 12 O 2.303800 0.000000 13 C 1.443932 2.382562 0.000000 14 H 2.018571 3.125001 1.106083 0.000000 15 C 3.789974 4.233803 2.481825 2.794836 0.000000 16 H 4.083207 4.695949 2.720149 2.573750 1.102671 17 H 4.635235 5.177167 3.454316 3.789304 1.104482 18 C 4.234031 3.789765 2.926964 3.408643 1.546557 19 H 4.693171 4.082820 3.319159 3.514337 2.195504 20 H 5.179167 4.635181 3.941776 4.478165 2.190102 21 C 1.439396 1.440146 2.345427 3.133097 4.517216 22 H 2.053911 2.054781 3.180977 3.732436 5.515216 23 H 2.085207 2.085627 2.884894 3.846734 4.643713 16 17 18 19 20 16 H 0.000000 17 H 1.764812 0.000000 18 C 2.195219 2.190183 0.000000 19 H 2.330031 2.916936 1.102857 0.000000 20 H 2.915206 2.312831 1.104409 1.764784 0.000000 21 C 5.003018 5.359760 4.517965 5.002338 5.361979 22 H 5.893167 6.394323 5.515603 5.891872 6.396010 23 H 5.323592 5.316375 4.645497 5.324494 5.320328 21 22 23 21 C 0.000000 22 H 1.098305 0.000000 23 H 1.099018 1.863688 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725095 1.302365 0.098062 2 6 0 -0.427342 0.779378 -0.802718 3 1 0 -0.404650 1.233403 -1.810991 4 6 0 0.597579 -0.669748 1.470264 5 6 0 0.602473 0.671385 1.469702 6 6 0 0.722659 -1.302418 0.100081 7 1 0 0.704942 -2.408440 0.146308 8 1 0 0.708806 2.408524 0.143030 9 1 0 0.521115 1.310926 2.334005 10 1 0 0.520931 -1.308039 2.335843 11 8 0 -1.723254 -1.151159 -0.284922 12 8 0 -1.721544 1.152639 -0.282682 13 6 0 -0.427629 -0.779226 -0.802569 14 1 0 -0.404143 -1.233889 -1.810612 15 6 0 2.039695 -0.774704 -0.534716 16 1 0 2.156352 -1.168398 -1.558082 17 1 0 2.900422 -1.157116 0.042165 18 6 0 2.040402 0.771850 -0.537797 19 1 0 2.155307 1.161627 -1.563061 20 1 0 2.902693 1.155705 0.035640 21 6 0 -2.324700 0.000117 0.335310 22 1 0 -3.388146 0.000867 0.060799 23 1 0 -2.104637 -0.001005 1.412070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268922 1.1693374 1.0619457 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0445555819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000041 0.000091 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.114053268475 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156780 -0.000148312 -0.000092649 2 6 0.000171759 0.000107165 0.000004109 3 1 -0.000008555 0.000022532 0.000028049 4 6 0.000500782 0.000186317 -0.000618839 5 6 -0.000519286 -0.000006033 0.000736188 6 6 -0.000040061 -0.000107509 -0.000000114 7 1 0.000007336 -0.000022099 -0.000017392 8 1 -0.000015970 -0.000031937 -0.000039123 9 1 0.000161014 0.000127712 -0.000134113 10 1 -0.000144662 -0.000064017 0.000091680 11 8 -0.000191211 -0.000042126 -0.000227892 12 8 -0.000117269 -0.000101473 0.000076215 13 6 -0.000162026 0.000105365 -0.000005308 14 1 0.000004894 0.000025657 -0.000000552 15 6 0.000051041 0.000035029 -0.000049746 16 1 -0.000018896 0.000042846 -0.000055489 17 1 0.000015285 0.000013082 0.000047792 18 6 0.000017326 0.000038402 -0.000044648 19 1 0.000023592 -0.000031975 -0.000000353 20 1 0.000006679 -0.000022820 -0.000030987 21 6 0.000032318 -0.000125393 0.000290933 22 1 0.000061605 0.000049041 -0.000012158 23 1 0.000007524 -0.000049454 0.000054396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736188 RMS 0.000169427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323766 RMS 0.000062017 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -8.51D-07 DEPred=-7.11D-06 R= 1.20D-01 Trust test= 1.20D-01 RLast= 3.98D-02 DXMaxT set to 1.23D+00 ITU= 0 0 1 -1 1 0 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00278 0.00449 0.00544 0.00713 0.01427 Eigenvalues --- 0.01722 0.01926 0.02375 0.02724 0.03352 Eigenvalues --- 0.03786 0.04315 0.04642 0.04705 0.04792 Eigenvalues --- 0.04876 0.05040 0.05331 0.06746 0.06843 Eigenvalues --- 0.07472 0.07671 0.07795 0.07861 0.08002 Eigenvalues --- 0.08339 0.08489 0.08998 0.09560 0.09764 Eigenvalues --- 0.10407 0.11000 0.11764 0.12483 0.14509 Eigenvalues --- 0.15656 0.15957 0.16537 0.18346 0.19461 Eigenvalues --- 0.20431 0.21713 0.23052 0.23551 0.24332 Eigenvalues --- 0.26622 0.27461 0.31536 0.33166 0.34835 Eigenvalues --- 0.35655 0.36371 0.36535 0.37040 0.37202 Eigenvalues --- 0.37230 0.37244 0.37381 0.37648 0.37717 Eigenvalues --- 0.37826 0.43311 0.55905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.79652855D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34444 0.36244 0.19890 0.03532 0.05889 Iteration 1 RMS(Cart)= 0.00154858 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93549 0.00004 0.00013 -0.00028 -0.00014 2.93535 R2 2.86253 -0.00023 -0.00050 -0.00035 -0.00085 2.86168 R3 2.09229 -0.00005 -0.00018 0.00012 -0.00006 2.09223 R4 2.93717 0.00009 0.00021 0.00031 0.00052 2.93769 R5 2.09006 0.00003 0.00005 -0.00007 -0.00001 2.09005 R6 2.72849 0.00019 0.00052 -0.00019 0.00032 2.72882 R7 2.94534 0.00013 0.00041 -0.00100 -0.00058 2.94475 R8 2.53439 0.00025 0.00092 -0.00086 0.00006 2.53445 R9 2.86175 -0.00001 -0.00006 0.00014 0.00007 2.86182 R10 2.03750 0.00000 -0.00003 0.00003 -0.00001 2.03750 R11 2.03762 -0.00004 -0.00019 0.00014 -0.00005 2.03757 R12 2.09217 0.00002 0.00008 -0.00008 0.00000 2.09217 R13 2.93466 0.00022 0.00030 0.00032 0.00062 2.93528 R14 2.93731 0.00009 0.00028 -0.00024 0.00004 2.93736 R15 2.72864 0.00020 0.00020 0.00014 0.00034 2.72897 R16 2.72006 0.00032 0.00067 0.00043 0.00110 2.72117 R17 2.72148 -0.00001 -0.00034 0.00015 -0.00019 2.72129 R18 2.09019 0.00001 0.00013 -0.00021 -0.00008 2.09011 R19 2.08375 0.00006 -0.00009 0.00013 0.00004 2.08379 R20 2.08717 -0.00002 0.00012 -0.00013 -0.00001 2.08716 R21 2.92257 0.00000 -0.00006 -0.00005 -0.00011 2.92246 R22 2.08410 -0.00004 0.00008 -0.00020 -0.00012 2.08398 R23 2.08703 0.00001 0.00002 0.00002 0.00004 2.08707 R24 2.07550 -0.00007 -0.00028 0.00016 -0.00011 2.07538 R25 2.07684 0.00004 0.00005 -0.00001 0.00004 2.07688 A1 1.90158 0.00003 -0.00018 -0.00018 -0.00036 1.90122 A2 1.92730 -0.00002 -0.00004 -0.00001 -0.00005 1.92724 A3 1.85009 0.00001 0.00002 0.00020 0.00022 1.85031 A4 1.95864 -0.00003 0.00021 -0.00029 -0.00008 1.95856 A5 1.87210 0.00000 0.00032 0.00011 0.00043 1.87253 A6 1.94988 0.00001 -0.00033 0.00020 -0.00013 1.94975 A7 1.95542 -0.00001 0.00021 -0.00021 0.00000 1.95541 A8 1.94883 0.00002 0.00025 -0.00003 0.00022 1.94905 A9 1.91427 0.00002 -0.00020 0.00012 -0.00008 1.91418 A10 1.81379 -0.00001 -0.00041 0.00000 -0.00041 1.81338 A11 1.99390 -0.00001 0.00057 -0.00048 0.00009 1.99399 A12 1.83208 -0.00002 -0.00046 0.00066 0.00020 1.83228 A13 2.00104 -0.00002 -0.00006 0.00008 0.00003 2.00107 A14 2.20506 0.00002 -0.00013 0.00010 0.00001 2.20507 A15 2.07706 0.00000 0.00011 -0.00017 -0.00002 2.07704 A16 2.00118 0.00002 -0.00012 0.00005 -0.00007 2.00111 A17 2.07701 -0.00004 0.00004 -0.00004 0.00002 2.07703 A18 2.20496 0.00002 0.00004 0.00001 0.00008 2.20504 A19 1.95871 0.00001 -0.00005 -0.00002 -0.00007 1.95864 A20 1.90073 0.00002 0.00076 -0.00014 0.00062 1.90134 A21 1.87304 -0.00006 -0.00102 0.00031 -0.00071 1.87233 A22 1.92728 0.00001 -0.00029 0.00031 0.00002 1.92730 A23 1.94957 0.00000 0.00024 -0.00014 0.00009 1.94966 A24 1.85028 0.00003 0.00039 -0.00034 0.00005 1.85033 A25 1.90010 -0.00001 0.00009 -0.00001 0.00008 1.90018 A26 1.89977 0.00008 0.00048 -0.00022 0.00026 1.90003 A27 1.91433 -0.00006 0.00008 0.00001 0.00009 1.91443 A28 1.83152 -0.00001 0.00019 0.00017 0.00036 1.83189 A29 1.99431 0.00002 -0.00008 -0.00030 -0.00038 1.99393 A30 1.94924 0.00007 -0.00032 0.00050 0.00018 1.94942 A31 1.95575 0.00000 -0.00040 0.00026 -0.00014 1.95561 A32 1.81305 -0.00001 0.00057 -0.00064 -0.00008 1.81298 A33 1.92565 0.00002 0.00037 0.00005 0.00042 1.92607 A34 1.90653 0.00002 -0.00026 0.00021 -0.00005 1.90647 A35 1.91846 -0.00002 -0.00034 -0.00004 -0.00037 1.91809 A36 1.85321 0.00000 0.00016 -0.00011 0.00006 1.85327 A37 1.93386 0.00002 0.00062 -0.00031 0.00031 1.93417 A38 1.92508 -0.00003 -0.00055 0.00020 -0.00035 1.92473 A39 1.91784 0.00004 0.00038 -0.00018 0.00020 1.91805 A40 1.92608 -0.00002 -0.00043 0.00041 -0.00002 1.92606 A41 1.90676 0.00000 0.00011 -0.00016 -0.00005 1.90671 A42 1.93406 -0.00001 0.00036 -0.00034 0.00002 1.93408 A43 1.92505 -0.00003 -0.00039 0.00014 -0.00025 1.92480 A44 1.85304 0.00001 -0.00006 0.00014 0.00008 1.85312 A45 1.85478 -0.00005 -0.00022 0.00043 0.00021 1.85499 A46 1.87280 0.00002 -0.00020 0.00025 0.00005 1.87285 A47 1.91525 0.00007 0.00039 -0.00042 -0.00004 1.91522 A48 1.87310 -0.00003 -0.00028 -0.00023 -0.00051 1.87260 A49 1.91493 0.00000 0.00023 0.00017 0.00040 1.91533 A50 2.02501 -0.00002 0.00004 -0.00014 -0.00010 2.02491 D1 3.11084 -0.00003 -0.00074 0.00103 0.00029 3.11114 D2 1.08440 -0.00002 -0.00052 0.00119 0.00067 1.08507 D3 -0.93890 -0.00003 0.00002 0.00032 0.00035 -0.93856 D4 0.95218 0.00001 -0.00085 0.00152 0.00067 0.95286 D5 -1.07427 0.00001 -0.00063 0.00168 0.00105 -1.07322 D6 -3.09756 0.00000 -0.00009 0.00082 0.00073 -3.09684 D7 -1.16268 -0.00001 -0.00044 0.00117 0.00073 -1.16195 D8 3.09405 0.00000 -0.00023 0.00133 0.00111 3.09516 D9 1.07076 -0.00001 0.00032 0.00047 0.00078 1.07154 D10 0.98579 0.00012 0.00284 0.00113 0.00397 0.98975 D11 -2.14753 -0.00004 -0.00416 -0.00075 -0.00491 -2.15243 D12 3.12571 0.00010 0.00280 0.00079 0.00359 3.12931 D13 -0.00760 -0.00007 -0.00420 -0.00109 -0.00528 -0.01288 D14 -1.00960 0.00009 0.00273 0.00093 0.00367 -1.00593 D15 2.14028 -0.00007 -0.00426 -0.00095 -0.00521 2.13507 D16 -1.07552 0.00000 0.00008 0.00121 0.00129 -1.07423 D17 1.06240 0.00000 0.00050 0.00093 0.00143 1.06384 D18 3.09350 0.00000 0.00025 0.00125 0.00150 3.09499 D19 0.95415 0.00003 0.00003 0.00115 0.00118 0.95533 D20 3.09208 0.00004 0.00045 0.00087 0.00133 3.09340 D21 -1.16002 0.00004 0.00020 0.00119 0.00139 -1.15863 D22 3.10742 0.00000 0.00030 0.00099 0.00129 3.10871 D23 -1.03783 0.00000 0.00072 0.00071 0.00143 -1.03640 D24 0.99326 0.00001 0.00046 0.00103 0.00149 0.99475 D25 -1.81430 0.00000 0.00121 -0.00129 -0.00009 -1.81439 D26 2.35781 0.00001 0.00107 -0.00102 0.00005 2.35786 D27 0.25859 0.00003 0.00082 -0.00077 0.00005 0.25863 D28 0.00178 -0.00003 -0.00084 -0.00086 -0.00170 0.00008 D29 2.09799 0.00002 -0.00106 -0.00017 -0.00123 2.09675 D30 -2.21093 0.00001 -0.00030 -0.00098 -0.00129 -2.21221 D31 2.21366 -0.00003 -0.00028 -0.00142 -0.00170 2.21196 D32 -1.97332 0.00002 -0.00050 -0.00073 -0.00123 -1.97455 D33 0.00096 0.00001 0.00026 -0.00155 -0.00129 -0.00033 D34 -2.09423 -0.00006 -0.00077 -0.00125 -0.00203 -2.09626 D35 0.00198 -0.00001 -0.00099 -0.00057 -0.00156 0.00042 D36 1.97625 -0.00002 -0.00023 -0.00138 -0.00162 1.97464 D37 0.00518 -0.00014 -0.00401 -0.00162 -0.00563 -0.00045 D38 3.13778 0.00004 0.00358 0.00042 0.00401 -3.14140 D39 3.13976 0.00001 0.00302 -0.00088 0.00215 -3.14128 D40 -0.01082 0.00019 0.01062 0.00116 0.01179 0.00096 D41 -3.13243 0.00007 0.00287 0.00085 0.00372 -3.12871 D42 -0.99308 0.00010 0.00300 0.00114 0.00414 -0.98895 D43 1.00258 0.00012 0.00331 0.00083 0.00414 1.00671 D44 0.01562 -0.00006 -0.00362 0.00017 -0.00344 0.01217 D45 2.15496 -0.00003 -0.00348 0.00045 -0.00303 2.15194 D46 -2.13256 -0.00002 -0.00318 0.00015 -0.00303 -2.13559 D47 0.93802 -0.00002 -0.00008 0.00031 0.00023 0.93825 D48 -1.08488 -0.00002 -0.00018 -0.00020 -0.00038 -1.08526 D49 -3.11088 -0.00005 -0.00043 0.00012 -0.00031 -3.11119 D50 3.09618 0.00000 0.00018 0.00040 0.00058 3.09676 D51 1.07328 0.00001 0.00008 -0.00011 -0.00003 1.07325 D52 -0.95271 -0.00002 -0.00017 0.00021 0.00004 -0.95268 D53 -1.07241 0.00002 0.00054 0.00019 0.00073 -1.07168 D54 -3.09531 0.00002 0.00044 -0.00031 0.00012 -3.09519 D55 1.16188 0.00000 0.00019 0.00001 0.00019 1.16207 D56 -3.09429 -0.00002 -0.00142 0.00182 0.00040 -3.09389 D57 1.15797 -0.00004 -0.00168 0.00179 0.00012 1.15809 D58 -0.95648 0.00000 -0.00062 0.00143 0.00082 -0.95566 D59 1.03510 0.00001 -0.00081 0.00172 0.00091 1.03600 D60 -0.99583 0.00000 -0.00107 0.00170 0.00062 -0.99520 D61 -3.11028 0.00003 -0.00001 0.00133 0.00133 -3.10895 D62 -1.06506 -0.00001 -0.00084 0.00163 0.00080 -1.06427 D63 -3.09599 -0.00003 -0.00110 0.00161 0.00051 -3.09547 D64 1.07275 0.00001 -0.00004 0.00125 0.00122 1.07396 D65 -0.26204 0.00002 0.00096 0.00172 0.00269 -0.25935 D66 1.81081 -0.00002 0.00101 0.00210 0.00311 1.81392 D67 -2.36114 0.00001 0.00071 0.00228 0.00299 -2.35815 D68 0.42812 -0.00001 -0.00057 -0.00222 -0.00279 0.42533 D69 2.42771 -0.00006 -0.00108 -0.00216 -0.00324 2.42447 D70 -1.64117 -0.00002 -0.00092 -0.00244 -0.00336 -1.64453 D71 -0.42666 -0.00001 -0.00022 0.00188 0.00167 -0.42500 D72 -2.42604 0.00001 0.00024 0.00150 0.00174 -2.42431 D73 1.64284 0.00004 0.00024 0.00171 0.00195 1.64480 D74 0.00232 -0.00002 -0.00027 -0.00192 -0.00218 0.00014 D75 -2.13087 -0.00002 -0.00022 -0.00208 -0.00230 -2.13318 D76 2.10547 0.00000 -0.00013 -0.00214 -0.00227 2.10320 D77 2.13527 0.00000 0.00039 -0.00209 -0.00170 2.13357 D78 0.00207 0.00001 0.00044 -0.00226 -0.00182 0.00025 D79 -2.04477 0.00002 0.00053 -0.00231 -0.00178 -2.04656 D80 -2.10095 -0.00001 0.00063 -0.00228 -0.00165 -2.10261 D81 2.04903 -0.00001 0.00068 -0.00245 -0.00178 2.04726 D82 0.00219 0.00000 0.00077 -0.00251 -0.00174 0.00045 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008342 0.001800 NO RMS Displacement 0.001548 0.001200 NO Predicted change in Energy=-4.295339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615787 0.223584 -0.164054 2 6 0 -3.164642 0.270828 -0.056277 3 1 0 -3.530623 1.276081 0.224398 4 6 0 -1.735765 -1.679847 -1.629996 5 6 0 -1.190043 -1.188448 -0.507740 6 6 0 -2.676111 -0.730869 -2.343171 7 1 0 -3.112991 -1.181128 -3.255387 8 1 0 -1.152032 0.583938 0.774498 9 1 0 -0.498739 -1.699178 0.143298 10 1 0 -1.565089 -2.659038 -2.047805 11 8 0 -4.590485 -1.427618 -0.926782 12 8 0 -3.651942 -0.583439 1.001069 13 6 0 -3.798937 -0.300164 -1.360089 14 1 0 -4.534944 0.372150 -1.839268 15 6 0 -1.871827 0.559148 -2.667344 16 1 0 -2.524477 1.307869 -3.146295 17 1 0 -1.084018 0.321248 -3.403980 18 6 0 -1.242303 1.126018 -1.373505 19 1 0 -1.576162 2.162066 -1.196596 20 1 0 -0.142920 1.169210 -1.469718 21 6 0 -4.207746 -1.776538 0.416835 22 1 0 -5.128061 -2.011739 0.968055 23 1 0 -3.445194 -2.567598 0.391895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553319 0.000000 3 H 2.219289 1.106008 0.000000 4 C 2.405500 2.885034 3.924004 0.000000 5 C 1.514335 2.496467 3.476815 1.341173 0.000000 6 C 2.604577 2.544002 3.369043 1.514407 2.405532 7 H 3.710954 3.513567 4.280327 2.188006 3.353707 8 H 1.107160 2.199733 2.537592 3.353663 2.187905 9 H 2.244833 3.320813 4.248655 2.162216 1.078238 10 H 3.443921 3.887013 4.950898 1.078197 2.162197 11 O 3.486696 2.382336 3.123862 2.950857 3.434502 12 O 2.480871 1.444027 2.018849 3.434581 2.950167 13 C 2.543807 1.558297 2.251031 2.496609 2.884766 14 H 3.368960 2.251010 2.466671 3.477052 3.923875 15 C 2.538625 2.927827 3.409951 2.471377 2.860561 16 H 3.300781 3.321667 3.517799 3.442046 3.869662 17 H 3.284728 3.941910 4.479142 2.752486 3.267817 18 C 1.554558 2.482303 2.795036 2.860449 2.471645 19 H 2.196685 2.720364 2.573735 3.869574 3.442317 20 H 2.183645 3.454810 3.789194 3.268022 2.753256 21 C 3.325082 2.345977 3.132732 3.210850 3.210486 22 H 4.314442 3.180312 3.730227 4.285755 4.285297 23 H 3.383268 2.887253 3.848275 2.792542 2.792330 6 7 8 9 10 6 C 0.000000 7 H 1.107129 0.000000 8 H 3.710983 4.816720 0.000000 9 H 3.443995 4.318999 2.457198 0.000000 10 H 2.244871 2.457330 4.318900 2.619039 0.000000 11 O 2.481218 2.768781 4.331706 4.238066 3.453419 12 O 3.486821 4.331873 2.768331 3.453018 4.237770 13 C 1.553285 2.199722 3.513433 3.886994 3.320740 14 H 2.219421 2.537719 4.280271 4.950951 4.248720 15 C 1.554382 2.216945 3.516389 3.858123 3.291601 16 H 2.196464 2.559953 4.216669 4.895648 4.226519 17 H 2.183352 2.529021 4.187280 4.124058 3.309493 18 C 2.538521 3.516231 2.217187 3.291703 3.858175 19 H 3.300545 4.216327 2.560388 4.226743 4.895684 20 H 3.284856 4.187365 2.529300 3.309996 4.124589 21 C 3.325201 3.877914 3.877778 3.719885 3.719797 22 H 4.314731 4.752672 4.752243 4.712595 4.712661 23 H 3.383142 3.916034 3.916268 3.081810 3.081443 11 12 13 14 15 11 O 0.000000 12 O 2.304368 0.000000 13 C 1.444110 2.382629 0.000000 14 H 2.018633 3.124157 1.106040 0.000000 15 C 3.790500 4.234568 2.482153 2.795151 0.000000 16 H 4.083811 4.695620 2.720395 2.574076 1.102692 17 H 4.635769 5.178528 3.454624 3.789434 1.104479 18 C 4.234494 3.790410 2.927551 3.409800 1.546500 19 H 4.695186 4.083674 3.321150 3.517274 2.195418 20 H 5.178719 4.635710 3.941769 4.479034 2.189887 21 C 1.439980 1.440046 2.346117 3.132717 4.519303 22 H 2.054408 2.054278 3.180615 3.730385 5.516217 23 H 2.085703 2.085839 2.887185 3.848085 4.648759 16 17 18 19 20 16 H 0.000000 17 H 1.764864 0.000000 18 C 2.195410 2.189872 0.000000 19 H 2.330296 2.916052 1.102794 0.000000 20 H 2.915811 2.312158 1.104430 1.764806 0.000000 21 C 5.004284 5.362557 4.519292 5.004098 5.362772 22 H 5.892905 6.396234 5.516117 5.892568 6.396312 23 H 5.327828 5.322523 4.648889 5.327880 5.323002 21 22 23 21 C 0.000000 22 H 1.098246 0.000000 23 H 1.099038 1.863594 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723954 1.302326 0.098898 2 6 0 -0.427984 0.779033 -0.802215 3 1 0 -0.405158 1.233146 -1.810438 4 6 0 0.601477 -0.670388 1.469966 5 6 0 0.600990 0.670784 1.469754 6 6 0 0.724283 -1.302250 0.099164 7 1 0 0.707358 -2.408305 0.144898 8 1 0 0.706796 2.408415 0.144472 9 1 0 0.523574 1.309825 2.334757 10 1 0 0.523697 -1.309214 2.335044 11 8 0 -1.722704 -1.152246 -0.283189 12 8 0 -1.722745 1.152122 -0.282973 13 6 0 -0.427667 -0.779263 -0.802052 14 1 0 -0.404990 -1.233525 -1.810246 15 6 0 2.040263 -0.773213 -0.536779 16 1 0 2.156070 -1.165340 -1.560866 17 1 0 2.901879 -1.155813 0.038641 18 6 0 2.040114 0.773286 -0.537096 19 1 0 2.155603 1.164955 -1.561504 20 1 0 2.901855 1.156344 0.037738 21 6 0 -2.326293 -0.000172 0.334830 22 1 0 -3.389032 -0.000008 0.057829 23 1 0 -2.108874 -0.000351 1.412147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270754 1.1688092 1.0614382 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0151603974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 -0.000124 -0.000290 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.114057042818 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016205 0.000052763 0.000021067 2 6 0.000137557 0.000111632 0.000127006 3 1 -0.000011449 0.000047637 0.000024515 4 6 -0.000154743 -0.000119499 -0.000176332 5 6 0.000187602 0.000088962 0.000161951 6 6 -0.000023538 -0.000051528 0.000001283 7 1 -0.000005422 -0.000008475 0.000000982 8 1 -0.000003336 0.000005212 -0.000016703 9 1 -0.000028358 0.000004120 0.000005403 10 1 0.000006705 0.000006717 -0.000013672 11 8 0.000014791 -0.000033393 0.000049660 12 8 -0.000056897 -0.000081367 -0.000042881 13 6 -0.000135583 -0.000067915 -0.000112551 14 1 -0.000009010 0.000028121 -0.000049141 15 6 0.000040792 0.000000537 -0.000023394 16 1 -0.000016356 0.000015656 -0.000027434 17 1 0.000002092 0.000012126 0.000012333 18 6 -0.000011088 0.000005111 0.000054297 19 1 0.000012504 -0.000017842 0.000018513 20 1 -0.000001599 -0.000020752 -0.000001512 21 6 0.000013392 -0.000006583 0.000016521 22 1 0.000019786 0.000012212 -0.000031993 23 1 0.000005952 0.000016549 0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187602 RMS 0.000061664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227532 RMS 0.000029008 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -3.77D-06 DEPred=-4.30D-06 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 2.0644D+00 7.0131D-02 Trust test= 8.79D-01 RLast= 2.34D-02 DXMaxT set to 1.23D+00 ITU= 1 0 0 1 -1 1 0 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00267 0.00497 0.00544 0.00726 0.01439 Eigenvalues --- 0.01816 0.01986 0.02390 0.02842 0.03342 Eigenvalues --- 0.03783 0.04309 0.04629 0.04761 0.04810 Eigenvalues --- 0.04870 0.05050 0.05495 0.06800 0.06859 Eigenvalues --- 0.07471 0.07646 0.07764 0.07862 0.08001 Eigenvalues --- 0.08392 0.08810 0.08989 0.09561 0.09847 Eigenvalues --- 0.10579 0.11013 0.12076 0.13265 0.14922 Eigenvalues --- 0.15657 0.15949 0.16529 0.18367 0.19408 Eigenvalues --- 0.20765 0.21768 0.23004 0.23275 0.24655 Eigenvalues --- 0.26625 0.27498 0.31503 0.33165 0.34666 Eigenvalues --- 0.35705 0.36535 0.36633 0.36875 0.37202 Eigenvalues --- 0.37232 0.37243 0.37396 0.37487 0.37711 Eigenvalues --- 0.38068 0.43504 0.61729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.72010112D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.56806 0.15456 0.16551 0.10243 0.00945 Iteration 1 RMS(Cart)= 0.00050613 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93535 0.00001 0.00010 -0.00007 0.00003 2.93538 R2 2.86168 0.00002 -0.00005 0.00014 0.00009 2.86177 R3 2.09223 -0.00001 -0.00003 -0.00002 -0.00005 2.09218 R4 2.93769 -0.00004 -0.00012 -0.00011 -0.00022 2.93747 R5 2.09005 0.00005 0.00007 0.00002 0.00009 2.09014 R6 2.72882 0.00003 0.00009 0.00003 0.00011 2.72893 R7 2.94475 0.00017 0.00067 0.00030 0.00097 2.94572 R8 2.53445 0.00023 0.00043 -0.00007 0.00036 2.53481 R9 2.86182 -0.00002 -0.00009 0.00005 -0.00003 2.86178 R10 2.03750 0.00000 0.00000 -0.00002 -0.00002 2.03747 R11 2.03757 -0.00002 -0.00005 -0.00004 -0.00009 2.03749 R12 2.09217 0.00000 0.00003 -0.00001 0.00003 2.09220 R13 2.93528 0.00001 -0.00016 0.00024 0.00008 2.93537 R14 2.93736 0.00007 0.00002 0.00030 0.00032 2.93768 R15 2.72897 0.00001 -0.00008 0.00012 0.00003 2.72901 R16 2.72117 -0.00001 -0.00002 -0.00005 -0.00007 2.72110 R17 2.72129 -0.00002 -0.00014 -0.00009 -0.00023 2.72106 R18 2.09011 0.00004 0.00009 -0.00003 0.00006 2.09017 R19 2.08379 0.00003 -0.00006 0.00010 0.00004 2.08383 R20 2.08716 -0.00001 0.00005 -0.00005 0.00000 2.08717 R21 2.92246 0.00008 0.00005 0.00003 0.00008 2.92254 R22 2.08398 -0.00002 0.00007 -0.00012 -0.00005 2.08393 R23 2.08707 0.00000 0.00000 0.00001 0.00001 2.08708 R24 2.07538 -0.00004 -0.00004 -0.00008 -0.00012 2.07526 R25 2.07688 -0.00001 0.00000 -0.00002 -0.00001 2.07687 A1 1.90122 0.00001 0.00005 0.00009 0.00014 1.90136 A2 1.92724 0.00001 0.00004 -0.00004 0.00000 1.92725 A3 1.85031 -0.00001 -0.00008 0.00015 0.00007 1.85038 A4 1.95856 -0.00001 0.00011 -0.00005 0.00007 1.95862 A5 1.87253 -0.00001 -0.00002 -0.00014 -0.00016 1.87237 A6 1.94975 0.00001 -0.00011 0.00000 -0.00011 1.94963 A7 1.95541 -0.00001 0.00010 0.00001 0.00011 1.95553 A8 1.94905 0.00002 0.00001 0.00010 0.00012 1.94917 A9 1.91418 0.00001 -0.00009 0.00008 0.00000 1.91418 A10 1.81338 0.00002 0.00007 -0.00012 -0.00005 1.81333 A11 1.99399 0.00001 0.00020 0.00003 0.00023 1.99423 A12 1.83228 -0.00005 -0.00033 -0.00012 -0.00044 1.83183 A13 2.00107 -0.00001 -0.00002 0.00003 0.00002 2.00109 A14 2.20507 0.00001 -0.00005 0.00000 -0.00004 2.20504 A15 2.07704 0.00000 0.00004 -0.00004 0.00002 2.07706 A16 2.00111 -0.00001 0.00000 -0.00001 0.00000 2.00111 A17 2.07703 0.00000 -0.00002 0.00003 0.00002 2.07705 A18 2.20504 0.00001 -0.00001 -0.00002 -0.00002 2.20502 A19 1.95864 -0.00002 0.00002 -0.00007 -0.00005 1.95859 A20 1.90134 0.00002 0.00005 -0.00005 0.00001 1.90135 A21 1.87233 -0.00001 -0.00011 0.00002 -0.00009 1.87224 A22 1.92730 0.00000 -0.00014 0.00005 -0.00008 1.92722 A23 1.94966 0.00003 0.00008 0.00002 0.00010 1.94976 A24 1.85033 -0.00002 0.00011 0.00002 0.00012 1.85045 A25 1.90018 0.00000 0.00002 -0.00008 -0.00005 1.90013 A26 1.90003 0.00002 0.00012 0.00000 0.00012 1.90015 A27 1.91443 -0.00001 -0.00002 -0.00018 -0.00020 1.91422 A28 1.83189 -0.00001 -0.00012 0.00003 -0.00009 1.83180 A29 1.99393 0.00001 0.00016 0.00003 0.00019 1.99412 A30 1.94942 -0.00001 -0.00022 -0.00005 -0.00027 1.94915 A31 1.95561 -0.00001 -0.00009 0.00009 0.00000 1.95560 A32 1.81298 0.00002 0.00030 0.00008 0.00038 1.81336 A33 1.92607 0.00000 -0.00004 0.00011 0.00008 1.92615 A34 1.90647 0.00001 -0.00009 0.00010 0.00001 1.90649 A35 1.91809 0.00000 0.00002 -0.00001 0.00001 1.91810 A36 1.85327 0.00000 0.00003 -0.00007 -0.00004 1.85324 A37 1.93417 0.00000 0.00010 0.00008 0.00017 1.93434 A38 1.92473 -0.00001 -0.00003 -0.00021 -0.00024 1.92449 A39 1.91805 0.00003 0.00010 0.00001 0.00010 1.91815 A40 1.92606 -0.00002 -0.00018 0.00013 -0.00005 1.92601 A41 1.90671 -0.00001 0.00006 -0.00022 -0.00016 1.90655 A42 1.93408 0.00000 0.00008 0.00017 0.00026 1.93433 A43 1.92480 -0.00001 -0.00001 -0.00023 -0.00024 1.92456 A44 1.85312 0.00001 -0.00006 0.00013 0.00008 1.85320 A45 1.85499 0.00003 -0.00024 0.00014 -0.00009 1.85490 A46 1.87285 -0.00003 -0.00015 -0.00005 -0.00020 1.87265 A47 1.91522 0.00001 0.00027 -0.00015 0.00012 1.91534 A48 1.87260 0.00000 0.00020 -0.00020 0.00000 1.87260 A49 1.91533 -0.00002 -0.00020 0.00025 0.00005 1.91538 A50 2.02491 0.00001 0.00009 0.00001 0.00009 2.02501 D1 3.11114 0.00000 -0.00035 0.00007 -0.00028 3.11086 D2 1.08507 -0.00004 -0.00052 0.00015 -0.00037 1.08470 D3 -0.93856 0.00001 -0.00007 0.00018 0.00011 -0.93844 D4 0.95286 -0.00001 -0.00055 0.00009 -0.00046 0.95240 D5 -1.07322 -0.00004 -0.00071 0.00017 -0.00054 -1.07376 D6 -3.09684 0.00001 -0.00027 0.00020 -0.00006 -3.09690 D7 -1.16195 -0.00002 -0.00039 0.00003 -0.00036 -1.16232 D8 3.09516 -0.00005 -0.00056 0.00010 -0.00045 3.09471 D9 1.07154 0.00000 -0.00011 0.00014 0.00003 1.07156 D10 0.98975 -0.00002 -0.00019 -0.00016 -0.00035 0.98940 D11 -2.15243 -0.00001 0.00038 0.00000 0.00038 -2.15206 D12 3.12931 -0.00001 -0.00004 -0.00017 -0.00021 3.12910 D13 -0.01288 0.00001 0.00054 -0.00002 0.00052 -0.01236 D14 -1.00593 -0.00001 -0.00011 -0.00031 -0.00042 -1.00635 D15 2.13507 0.00001 0.00046 -0.00015 0.00031 2.13538 D16 -1.07423 0.00000 -0.00034 0.00023 -0.00011 -1.07434 D17 1.06384 0.00002 -0.00029 0.00054 0.00025 1.06409 D18 3.09499 0.00001 -0.00042 0.00065 0.00022 3.09522 D19 0.95533 0.00000 -0.00033 0.00034 0.00001 0.95534 D20 3.09340 0.00002 -0.00028 0.00065 0.00037 3.09377 D21 -1.15863 0.00001 -0.00041 0.00076 0.00034 -1.15829 D22 3.10871 -0.00001 -0.00027 0.00018 -0.00009 3.10862 D23 -1.03640 0.00001 -0.00022 0.00049 0.00027 -1.03614 D24 0.99475 0.00000 -0.00036 0.00060 0.00024 0.99499 D25 -1.81439 0.00002 0.00092 0.00028 0.00120 -1.81319 D26 2.35786 0.00001 0.00075 0.00028 0.00103 2.35889 D27 0.25863 0.00001 0.00063 0.00036 0.00099 0.25962 D28 0.00008 0.00000 0.00016 -0.00019 -0.00003 0.00005 D29 2.09675 -0.00002 -0.00017 -0.00032 -0.00050 2.09626 D30 -2.21221 0.00001 0.00018 -0.00019 0.00000 -2.21222 D31 2.21196 0.00001 0.00039 -0.00009 0.00030 2.21226 D32 -1.97455 -0.00001 0.00005 -0.00022 -0.00016 -1.97471 D33 -0.00033 0.00002 0.00041 -0.00008 0.00033 0.00000 D34 -2.09626 0.00000 0.00038 -0.00029 0.00009 -2.09617 D35 0.00042 -0.00001 0.00004 -0.00042 -0.00038 0.00004 D36 1.97464 0.00002 0.00040 -0.00028 0.00012 1.97475 D37 -0.00045 0.00001 0.00031 0.00020 0.00051 0.00005 D38 -3.14140 -0.00001 -0.00031 0.00003 -0.00028 3.14150 D39 -3.14128 0.00000 -0.00050 0.00035 -0.00015 -3.14142 D40 0.00096 -0.00002 -0.00112 0.00019 -0.00094 0.00002 D41 -3.12871 -0.00001 -0.00014 -0.00023 -0.00036 -3.12908 D42 -0.98895 -0.00001 -0.00026 -0.00024 -0.00050 -0.98944 D43 1.00671 -0.00003 -0.00017 -0.00023 -0.00040 1.00632 D44 0.01217 0.00000 0.00061 -0.00037 0.00024 0.01241 D45 2.15194 0.00001 0.00048 -0.00038 0.00011 2.15204 D46 -2.13559 -0.00001 0.00058 -0.00037 0.00021 -2.13538 D47 0.93825 0.00001 -0.00006 0.00019 0.00013 0.93838 D48 -1.08526 0.00003 0.00024 0.00028 0.00052 -1.08474 D49 -3.11119 0.00001 0.00006 0.00015 0.00021 -3.11098 D50 3.09676 0.00000 -0.00009 0.00010 0.00002 3.09678 D51 1.07325 0.00002 0.00020 0.00020 0.00040 1.07365 D52 -0.95268 0.00000 0.00003 0.00007 0.00010 -0.95258 D53 -1.07168 0.00002 -0.00001 0.00017 0.00017 -1.07151 D54 -3.09519 0.00004 0.00028 0.00027 0.00055 -3.09463 D55 1.16207 0.00002 0.00011 0.00014 0.00025 1.16232 D56 -3.09389 -0.00001 -0.00046 0.00012 -0.00034 -3.09423 D57 1.15809 -0.00001 -0.00042 0.00008 -0.00034 1.15774 D58 -0.95566 -0.00001 -0.00035 0.00029 -0.00006 -0.95572 D59 1.03600 0.00000 -0.00045 0.00018 -0.00028 1.03573 D60 -0.99520 0.00000 -0.00042 0.00014 -0.00028 -0.99549 D61 -3.10895 0.00000 -0.00034 0.00034 0.00000 -3.10895 D62 -1.06427 0.00000 -0.00040 0.00009 -0.00031 -1.06458 D63 -3.09547 0.00000 -0.00036 0.00004 -0.00032 -3.09579 D64 1.07396 0.00000 -0.00028 0.00025 -0.00003 1.07393 D65 -0.25935 0.00001 -0.00068 0.00035 -0.00033 -0.25968 D66 1.81392 -0.00001 -0.00089 0.00013 -0.00076 1.81316 D67 -2.35815 -0.00001 -0.00094 0.00026 -0.00067 -2.35882 D68 0.42533 0.00001 0.00108 -0.00010 0.00097 0.42631 D69 2.42447 0.00001 0.00113 -0.00028 0.00084 2.42531 D70 -1.64453 0.00000 0.00131 -0.00041 0.00090 -1.64363 D71 -0.42500 -0.00002 -0.00107 -0.00022 -0.00129 -0.42629 D72 -2.42431 0.00000 -0.00088 -0.00014 -0.00102 -2.42532 D73 1.64480 0.00000 -0.00099 -0.00018 -0.00117 1.64362 D74 0.00014 0.00000 0.00049 -0.00036 0.00013 0.00027 D75 -2.13318 0.00000 0.00059 -0.00065 -0.00005 -2.13323 D76 2.10320 0.00000 0.00062 -0.00077 -0.00015 2.10305 D77 2.13357 0.00000 0.00052 -0.00017 0.00035 2.13392 D78 0.00025 0.00000 0.00063 -0.00046 0.00017 0.00042 D79 -2.04656 0.00000 0.00065 -0.00059 0.00007 -2.04649 D80 -2.10261 0.00000 0.00060 -0.00034 0.00026 -2.10235 D81 2.04726 0.00000 0.00071 -0.00063 0.00008 2.04733 D82 0.00045 -0.00001 0.00073 -0.00075 -0.00002 0.00043 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002841 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.813002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615936 0.223766 -0.163956 2 6 0 -3.164795 0.271287 -0.056108 3 1 0 -3.530703 1.276540 0.224854 4 6 0 -1.736408 -1.679940 -1.629824 5 6 0 -1.190243 -1.188330 -0.507650 6 6 0 -2.676495 -0.730854 -2.343160 7 1 0 -3.113372 -1.181170 -3.255365 8 1 0 -1.152083 0.584215 0.774478 9 1 0 -0.499251 -1.699208 0.143529 10 1 0 -1.565718 -2.659120 -2.047620 11 8 0 -4.590600 -1.427628 -0.926720 12 8 0 -3.652408 -0.583242 1.000964 13 6 0 -3.799455 -0.299954 -1.360246 14 1 0 -4.535424 0.372302 -1.839638 15 6 0 -1.871735 0.559071 -2.667336 16 1 0 -2.523988 1.307878 -3.146744 17 1 0 -1.083659 0.320857 -3.403588 18 6 0 -1.242277 1.125924 -1.373407 19 1 0 -1.575699 2.162077 -1.196458 20 1 0 -0.142866 1.168581 -1.469621 21 6 0 -4.207041 -1.776671 0.416592 22 1 0 -5.126991 -2.012911 0.967849 23 1 0 -3.443691 -2.566936 0.391210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553336 0.000000 3 H 2.219423 1.106056 0.000000 4 C 2.405697 2.885162 3.924296 0.000000 5 C 1.514383 2.496644 3.477054 1.341361 0.000000 6 C 2.604806 2.544274 3.369569 1.514390 2.405686 7 H 3.711195 3.513905 4.280938 2.187964 3.353866 8 H 1.107132 2.199729 2.537565 3.353878 2.187972 9 H 2.244852 3.320818 4.248693 2.162338 1.078192 10 H 3.444088 3.887217 4.951234 1.078185 2.162340 11 O 3.486766 2.382688 3.124425 2.950327 3.434431 12 O 2.481031 1.444087 2.018898 3.434363 2.950306 13 C 2.544238 1.558809 2.251689 2.496637 2.885155 14 H 3.369478 2.251624 2.467638 3.477098 3.924284 15 C 2.538656 2.928026 3.410527 2.471419 2.860435 16 H 3.301043 3.322227 3.518825 3.442149 3.869723 17 H 3.284503 3.941980 4.479614 2.752364 3.267333 18 C 1.554440 2.482288 2.795356 2.860557 2.471440 19 H 2.196526 2.720425 2.574168 3.869719 3.442130 20 H 2.183431 3.454737 3.789503 3.267891 2.752711 21 C 3.324547 2.346030 3.133097 3.209549 3.209586 22 H 4.314071 3.180607 3.731041 4.284254 4.284276 23 H 3.381850 2.886761 3.848058 2.790368 2.790436 6 7 8 9 10 6 C 0.000000 7 H 1.107143 0.000000 8 H 3.711186 4.816936 0.000000 9 H 3.444085 4.319082 2.457296 0.000000 10 H 2.244856 2.457278 4.319091 2.619145 0.000000 11 O 2.481047 2.768670 4.331857 4.237726 3.452955 12 O 3.486741 4.331791 2.768732 3.452966 4.237619 13 C 1.553330 2.199711 3.513883 3.887235 3.320802 14 H 2.219483 2.537674 4.280830 4.951242 4.248756 15 C 1.554553 2.217178 3.516335 3.858043 3.291571 16 H 2.196688 2.560183 4.216846 4.895715 4.226515 17 H 2.183513 2.529386 4.186916 4.123619 3.309273 18 C 2.538706 3.516454 2.216978 3.291589 3.858204 19 H 3.300867 4.216733 2.560017 4.226562 4.895764 20 H 3.284844 4.187376 2.529028 3.309604 4.124304 21 C 3.324536 3.877371 3.877452 3.718638 3.718555 22 H 4.314091 4.752052 4.752089 4.711039 4.710978 23 H 3.381799 3.914967 3.915113 3.079613 3.079476 11 12 13 14 15 11 O 0.000000 12 O 2.304161 0.000000 13 C 1.444128 2.382685 0.000000 14 H 2.018963 3.124388 1.106072 0.000000 15 C 3.790639 4.234631 2.482440 2.795569 0.000000 16 H 4.084408 4.696078 2.720940 2.574821 1.102714 17 H 4.635808 5.178411 3.454880 3.789890 1.104481 18 C 4.234551 3.790464 2.927876 3.410298 1.546542 19 H 4.695569 4.083890 3.321673 3.518089 2.195620 20 H 5.178550 4.635683 3.941979 4.479457 2.189752 21 C 1.439943 1.439925 2.346055 3.133129 4.518844 22 H 2.054182 2.054129 3.180661 3.731110 5.516008 23 H 2.085752 2.085762 2.886758 3.848076 4.647329 16 17 18 19 20 16 H 0.000000 17 H 1.764859 0.000000 18 C 2.195590 2.189732 0.000000 19 H 2.330778 2.916096 1.102766 0.000000 20 H 2.915799 2.311700 1.104437 1.764840 0.000000 21 C 5.004446 5.361802 4.518737 5.003961 5.361887 22 H 5.893483 6.395660 5.515865 5.892913 6.395675 23 H 5.327022 5.320676 4.647290 5.326692 5.320923 21 22 23 21 C 0.000000 22 H 1.098181 0.000000 23 H 1.099030 1.863587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724029 1.302368 0.099073 2 6 0 -0.427825 0.779491 -0.802417 3 1 0 -0.405027 1.234070 -1.810483 4 6 0 0.600844 -0.670849 1.469700 5 6 0 0.600903 0.670513 1.469823 6 6 0 0.723989 -1.302438 0.098822 7 1 0 0.706958 -2.408511 0.144387 8 1 0 0.707120 2.408425 0.144831 9 1 0 0.523127 1.309324 2.334906 10 1 0 0.522993 -1.309820 2.334649 11 8 0 -1.722818 -1.152050 -0.283431 12 8 0 -1.722775 1.152111 -0.283142 13 6 0 -0.427808 -0.779319 -0.802590 14 1 0 -0.405001 -1.233568 -1.810823 15 6 0 2.040335 -0.773207 -0.536615 16 1 0 2.156731 -1.165329 -1.560662 17 1 0 2.901748 -1.155664 0.039208 18 6 0 2.040187 0.773335 -0.536644 19 1 0 2.156085 1.165448 -1.560805 20 1 0 2.901716 1.156036 0.038759 21 6 0 -2.325654 -0.000024 0.335326 22 1 0 -3.388591 0.000066 0.059342 23 1 0 -2.107122 -0.000184 1.412410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268913 1.1689112 1.0614981 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0141619035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000031 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.114057348868 A.U. after 8 cycles NFock= 7 Conv=0.92D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028756 -0.000011940 0.000003087 2 6 0.000007275 -0.000025161 -0.000036209 3 1 -0.000003135 -0.000001771 -0.000010507 4 6 -0.000009456 0.000007055 -0.000011787 5 6 0.000003548 0.000008199 0.000011482 6 6 0.000002882 0.000035337 0.000020141 7 1 0.000005843 0.000010141 0.000002947 8 1 -0.000001203 -0.000003994 0.000005469 9 1 -0.000003816 0.000003700 -0.000001650 10 1 -0.000000966 0.000002327 -0.000000423 11 8 0.000023663 0.000035526 -0.000007801 12 8 0.000007150 0.000015862 -0.000015591 13 6 0.000020744 0.000005181 0.000031729 14 1 0.000011619 -0.000006415 0.000003560 15 6 -0.000006324 -0.000047145 0.000006642 16 1 -0.000012165 -0.000002962 -0.000000439 17 1 -0.000012354 0.000001168 0.000004306 18 6 -0.000006250 0.000011946 -0.000005255 19 1 0.000001901 -0.000008000 -0.000003242 20 1 0.000008745 -0.000000398 -0.000002510 21 6 -0.000005927 -0.000027155 0.000006322 22 1 -0.000004535 -0.000003661 0.000000034 23 1 0.000001518 0.000002161 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047145 RMS 0.000013948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055507 RMS 0.000008958 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -3.06D-07 DEPred=-3.81D-07 R= 8.03D-01 Trust test= 8.03D-01 RLast= 4.51D-03 DXMaxT set to 1.23D+00 ITU= 0 1 0 0 1 -1 1 0 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00258 0.00486 0.00543 0.00727 0.01439 Eigenvalues --- 0.01855 0.01984 0.02383 0.02854 0.03330 Eigenvalues --- 0.03793 0.04303 0.04631 0.04754 0.04839 Eigenvalues --- 0.04890 0.05032 0.05478 0.06782 0.06909 Eigenvalues --- 0.07499 0.07680 0.07760 0.07893 0.08057 Eigenvalues --- 0.08350 0.08729 0.08976 0.09569 0.09819 Eigenvalues --- 0.10587 0.10993 0.12107 0.14293 0.15334 Eigenvalues --- 0.15675 0.15945 0.16598 0.18638 0.19776 Eigenvalues --- 0.21751 0.22275 0.22897 0.24021 0.24938 Eigenvalues --- 0.26626 0.27393 0.31549 0.33256 0.34757 Eigenvalues --- 0.35713 0.36314 0.36626 0.36950 0.37203 Eigenvalues --- 0.37216 0.37244 0.37454 0.37699 0.37853 Eigenvalues --- 0.38288 0.43628 0.61396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.63259045D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.68004 0.19342 0.04908 0.04828 0.02918 Iteration 1 RMS(Cart)= 0.00013112 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93538 -0.00003 0.00001 -0.00008 -0.00006 2.93532 R2 2.86177 -0.00002 -0.00005 0.00002 -0.00003 2.86174 R3 2.09218 0.00000 0.00001 0.00000 0.00001 2.09218 R4 2.93747 0.00000 0.00004 0.00002 0.00005 2.93752 R5 2.09014 0.00000 -0.00001 0.00002 0.00001 2.09015 R6 2.72893 -0.00001 -0.00002 0.00003 0.00001 2.72894 R7 2.94572 -0.00005 -0.00009 -0.00015 -0.00024 2.94548 R8 2.53481 0.00000 -0.00002 0.00006 0.00004 2.53485 R9 2.86178 -0.00001 -0.00001 -0.00003 -0.00004 2.86174 R10 2.03747 0.00000 0.00001 -0.00001 -0.00001 2.03747 R11 2.03749 -0.00001 0.00001 -0.00003 -0.00002 2.03747 R12 2.09220 -0.00001 0.00000 -0.00001 -0.00001 2.09218 R13 2.93537 -0.00003 -0.00008 -0.00001 -0.00009 2.93528 R14 2.93768 -0.00006 -0.00011 -0.00008 -0.00019 2.93749 R15 2.72901 -0.00003 -0.00004 -0.00004 -0.00007 2.72893 R16 2.72110 0.00000 0.00001 0.00001 0.00002 2.72111 R17 2.72106 0.00001 0.00006 0.00001 0.00006 2.72113 R18 2.09017 -0.00001 0.00001 -0.00003 -0.00002 2.09015 R19 2.08383 0.00001 -0.00003 0.00005 0.00002 2.08385 R20 2.08717 -0.00001 0.00001 -0.00004 -0.00003 2.08714 R21 2.92254 -0.00001 -0.00001 0.00001 0.00000 2.92254 R22 2.08393 -0.00001 0.00004 -0.00006 -0.00002 2.08390 R23 2.08708 0.00001 -0.00001 0.00002 0.00002 2.08710 R24 2.07526 0.00000 0.00003 -0.00003 0.00001 2.07527 R25 2.07687 0.00000 0.00000 -0.00001 0.00000 2.07686 A1 1.90136 0.00000 -0.00004 0.00003 -0.00001 1.90135 A2 1.92725 0.00000 0.00001 -0.00001 0.00000 1.92724 A3 1.85038 -0.00001 -0.00005 0.00006 0.00001 1.85039 A4 1.95862 0.00000 0.00000 -0.00001 0.00000 1.95862 A5 1.87237 0.00000 0.00005 -0.00008 -0.00003 1.87233 A6 1.94963 0.00000 0.00002 0.00002 0.00004 1.94967 A7 1.95553 0.00000 0.00000 0.00001 0.00001 1.95554 A8 1.94917 -0.00001 -0.00005 0.00004 -0.00001 1.94916 A9 1.91418 0.00001 -0.00002 0.00006 0.00004 1.91421 A10 1.81333 0.00000 0.00005 0.00000 0.00005 1.81338 A11 1.99423 -0.00001 -0.00002 -0.00005 -0.00007 1.99416 A12 1.83183 0.00000 0.00005 -0.00007 -0.00002 1.83182 A13 2.00109 0.00000 -0.00001 -0.00001 -0.00001 2.00108 A14 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A15 2.07706 0.00000 0.00001 -0.00001 0.00000 2.07706 A16 2.00111 -0.00001 0.00001 -0.00005 -0.00004 2.00107 A17 2.07705 0.00000 -0.00001 0.00003 0.00002 2.07707 A18 2.20502 0.00001 0.00000 0.00002 0.00002 2.20504 A19 1.95859 0.00000 0.00003 -0.00001 0.00001 1.95861 A20 1.90135 0.00000 0.00001 0.00003 0.00003 1.90138 A21 1.87224 0.00001 0.00000 0.00004 0.00004 1.87228 A22 1.92722 0.00000 -0.00001 0.00001 0.00000 1.92722 A23 1.94976 -0.00001 -0.00002 -0.00005 -0.00006 1.94970 A24 1.85045 0.00000 -0.00001 -0.00001 -0.00002 1.85043 A25 1.90013 0.00001 0.00002 -0.00001 0.00001 1.90014 A26 1.90015 0.00000 -0.00002 0.00002 0.00000 1.90015 A27 1.91422 0.00001 0.00006 -0.00003 0.00003 1.91425 A28 1.83180 0.00000 -0.00002 0.00005 0.00004 1.83184 A29 1.99412 0.00000 0.00000 0.00000 0.00000 1.99411 A30 1.94915 -0.00001 0.00003 -0.00006 -0.00004 1.94912 A31 1.95560 0.00000 -0.00002 -0.00002 -0.00004 1.95556 A32 1.81336 0.00000 -0.00004 0.00007 0.00002 1.81338 A33 1.92615 -0.00001 -0.00004 -0.00004 -0.00008 1.92606 A34 1.90649 0.00000 -0.00003 0.00005 0.00002 1.90651 A35 1.91810 0.00001 0.00001 -0.00001 0.00000 1.91810 A36 1.85324 0.00000 0.00002 -0.00002 0.00000 1.85324 A37 1.93434 0.00000 -0.00003 0.00005 0.00002 1.93436 A38 1.92449 0.00000 0.00008 -0.00003 0.00005 1.92453 A39 1.91815 -0.00001 -0.00001 -0.00002 -0.00003 1.91812 A40 1.92601 0.00000 -0.00004 0.00004 0.00001 1.92602 A41 1.90655 0.00001 0.00007 -0.00006 0.00001 1.90657 A42 1.93433 0.00000 -0.00006 0.00006 0.00000 1.93433 A43 1.92456 0.00000 0.00008 -0.00009 -0.00001 1.92455 A44 1.85320 0.00000 -0.00005 0.00006 0.00002 1.85322 A45 1.85490 -0.00003 -0.00004 -0.00013 -0.00016 1.85473 A46 1.87265 0.00000 0.00003 -0.00004 -0.00001 1.87264 A47 1.91534 0.00001 0.00003 0.00003 0.00006 1.91540 A48 1.87260 0.00001 0.00007 0.00002 0.00009 1.87269 A49 1.91538 0.00000 -0.00009 0.00006 -0.00002 1.91535 A50 2.02501 0.00000 -0.00001 0.00004 0.00004 2.02504 D1 3.11086 0.00000 -0.00001 0.00005 0.00004 3.11090 D2 1.08470 0.00000 -0.00004 0.00002 -0.00002 1.08468 D3 -0.93844 0.00000 -0.00006 0.00004 -0.00002 -0.93846 D4 0.95240 0.00000 0.00000 0.00005 0.00005 0.95246 D5 -1.07376 0.00000 -0.00002 0.00002 0.00000 -1.07376 D6 -3.09690 0.00000 -0.00005 0.00004 0.00000 -3.09691 D7 -1.16232 0.00000 0.00000 0.00000 0.00000 -1.16231 D8 3.09471 0.00000 -0.00002 -0.00003 -0.00006 3.09465 D9 1.07156 0.00000 -0.00004 -0.00001 -0.00005 1.07151 D10 0.98940 0.00000 0.00005 -0.00001 0.00004 0.98944 D11 -2.15206 0.00000 0.00013 -0.00010 0.00002 -2.15203 D12 3.12910 0.00000 0.00004 -0.00001 0.00003 3.12912 D13 -0.01236 0.00000 0.00011 -0.00010 0.00001 -0.01235 D14 -1.00635 0.00000 0.00010 -0.00005 0.00005 -1.00630 D15 2.13538 0.00000 0.00017 -0.00014 0.00003 2.13541 D16 -1.07434 0.00001 -0.00006 0.00023 0.00017 -1.07418 D17 1.06409 0.00000 -0.00017 0.00032 0.00015 1.06424 D18 3.09522 0.00000 -0.00020 0.00039 0.00018 3.09540 D19 0.95534 0.00000 -0.00010 0.00024 0.00014 0.95548 D20 3.09377 0.00000 -0.00021 0.00034 0.00013 3.09390 D21 -1.15829 0.00000 -0.00024 0.00040 0.00016 -1.15813 D22 3.10862 0.00000 -0.00005 0.00019 0.00014 3.10876 D23 -1.03614 0.00000 -0.00016 0.00029 0.00013 -1.03601 D24 0.99499 0.00000 -0.00019 0.00035 0.00016 0.99515 D25 -1.81319 0.00000 -0.00011 0.00026 0.00015 -1.81304 D26 2.35889 0.00000 -0.00011 0.00023 0.00012 2.35901 D27 0.25962 0.00001 -0.00013 0.00032 0.00018 0.25981 D28 0.00005 0.00000 0.00006 -0.00007 0.00000 0.00005 D29 2.09626 0.00000 0.00011 -0.00013 -0.00001 2.09624 D30 -2.21222 0.00000 0.00005 -0.00002 0.00003 -2.21218 D31 2.21226 0.00000 0.00002 -0.00004 -0.00002 2.21225 D32 -1.97471 0.00000 0.00007 -0.00010 -0.00003 -1.97474 D33 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D34 -2.09617 0.00000 0.00010 -0.00011 -0.00001 -2.09617 D35 0.00004 0.00000 0.00015 -0.00017 -0.00001 0.00003 D36 1.97475 0.00000 0.00009 -0.00006 0.00003 1.97479 D37 0.00005 0.00000 -0.00006 -0.00005 -0.00011 -0.00006 D38 3.14150 0.00000 -0.00014 0.00005 -0.00009 3.14141 D39 -3.14142 0.00000 0.00005 -0.00014 -0.00009 -3.14152 D40 0.00002 0.00000 -0.00003 -0.00005 -0.00007 -0.00005 D41 -3.12908 0.00000 0.00006 0.00001 0.00007 -3.12901 D42 -0.98944 0.00000 0.00007 0.00003 0.00010 -0.98934 D43 1.00632 0.00001 0.00006 0.00005 0.00011 1.00643 D44 0.01241 0.00000 -0.00004 0.00010 0.00006 0.01247 D45 2.15204 0.00000 -0.00003 0.00012 0.00009 2.15213 D46 -2.13538 0.00000 -0.00004 0.00014 0.00010 -2.13528 D47 0.93838 0.00000 -0.00006 0.00005 -0.00001 0.93837 D48 -1.08474 0.00000 -0.00009 0.00004 -0.00005 -1.08479 D49 -3.11098 0.00000 -0.00004 0.00002 -0.00003 -3.11100 D50 3.09678 0.00000 -0.00003 0.00006 0.00003 3.09681 D51 1.07365 0.00000 -0.00006 0.00005 -0.00001 1.07364 D52 -0.95258 0.00000 -0.00001 0.00002 0.00001 -0.95256 D53 -1.07151 -0.00001 -0.00006 0.00000 -0.00006 -1.07157 D54 -3.09463 -0.00001 -0.00009 -0.00001 -0.00010 -3.09473 D55 1.16232 -0.00001 -0.00004 -0.00003 -0.00008 1.16224 D56 -3.09423 0.00000 0.00000 0.00010 0.00010 -3.09412 D57 1.15774 0.00000 0.00002 0.00012 0.00013 1.15788 D58 -0.95572 0.00000 -0.00006 0.00013 0.00007 -0.95565 D59 1.03573 0.00000 -0.00003 0.00012 0.00010 1.03582 D60 -0.99549 0.00000 -0.00001 0.00014 0.00013 -0.99536 D61 -3.10895 0.00000 -0.00009 0.00015 0.00006 -3.10889 D62 -1.06458 0.00000 0.00000 0.00015 0.00015 -1.06443 D63 -3.09579 0.00000 0.00002 0.00016 0.00018 -3.09561 D64 1.07393 0.00000 -0.00006 0.00018 0.00011 1.07404 D65 -0.25968 0.00000 -0.00013 -0.00004 -0.00017 -0.25985 D66 1.81316 0.00000 -0.00006 -0.00007 -0.00013 1.81303 D67 -2.35882 0.00000 -0.00010 -0.00009 -0.00019 -2.35901 D68 0.42631 0.00000 0.00004 0.00020 0.00024 0.42655 D69 2.42531 0.00000 0.00012 0.00014 0.00026 2.42557 D70 -1.64363 0.00001 0.00015 0.00018 0.00033 -1.64329 D71 -0.42629 0.00000 0.00008 -0.00033 -0.00025 -0.42654 D72 -2.42532 0.00000 0.00003 -0.00023 -0.00020 -2.42552 D73 1.64362 0.00000 0.00005 -0.00034 -0.00029 1.64334 D74 0.00027 0.00000 0.00010 -0.00026 -0.00017 0.00010 D75 -2.13323 0.00000 0.00019 -0.00034 -0.00016 -2.13339 D76 2.10305 0.00000 0.00023 -0.00041 -0.00017 2.10287 D77 2.13392 -0.00001 0.00003 -0.00029 -0.00026 2.13366 D78 0.00042 0.00000 0.00012 -0.00037 -0.00025 0.00017 D79 -2.04649 0.00000 0.00016 -0.00043 -0.00027 -2.04676 D80 -2.10235 0.00000 0.00008 -0.00030 -0.00022 -2.10257 D81 2.04733 0.00000 0.00017 -0.00038 -0.00021 2.04713 D82 0.00043 0.00000 0.00022 -0.00044 -0.00023 0.00020 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.183217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1061 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4441 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5588 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5144 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0782 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0782 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1071 -DE/DX = 0.0 ! ! R13 R(6,13) 1.5533 -DE/DX = 0.0 ! ! R14 R(6,15) 1.5546 -DE/DX = -0.0001 ! ! R15 R(11,13) 1.4441 -DE/DX = 0.0 ! ! R16 R(11,21) 1.4399 -DE/DX = 0.0 ! ! R17 R(12,21) 1.4399 -DE/DX = 0.0 ! ! R18 R(13,14) 1.1061 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1027 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5465 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1028 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1044 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.9398 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4231 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.0189 -DE/DX = 0.0 ! ! A4 A(5,1,8) 112.2209 -DE/DX = 0.0 ! ! A5 A(5,1,18) 107.2787 -DE/DX = 0.0 ! ! A6 A(8,1,18) 111.7058 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0435 -DE/DX = 0.0 ! ! A8 A(1,2,12) 111.6791 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.6743 -DE/DX = 0.0 ! ! A10 A(3,2,12) 103.8962 -DE/DX = 0.0 ! ! A11 A(3,2,13) 114.2607 -DE/DX = 0.0 ! ! A12 A(12,2,13) 104.9563 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.654 -DE/DX = 0.0 ! ! A14 A(5,4,10) 126.3393 -DE/DX = 0.0 ! ! A15 A(6,4,10) 119.0067 -DE/DX = 0.0 ! ! A16 A(1,5,4) 114.6552 -DE/DX = 0.0 ! ! A17 A(1,5,9) 119.0063 -DE/DX = 0.0 ! ! A18 A(4,5,9) 126.3385 -DE/DX = 0.0 ! ! A19 A(4,6,7) 112.2191 -DE/DX = 0.0 ! ! A20 A(4,6,13) 108.9393 -DE/DX = 0.0 ! ! A21 A(4,6,15) 107.2713 -DE/DX = 0.0 ! ! A22 A(7,6,13) 110.4215 -DE/DX = 0.0 ! ! A23 A(7,6,15) 111.7131 -DE/DX = 0.0 ! ! A24 A(13,6,15) 106.023 -DE/DX = 0.0 ! ! A25 A(13,11,21) 108.8692 -DE/DX = 0.0 ! ! A26 A(2,12,21) 108.8708 -DE/DX = 0.0 ! ! A27 A(2,13,6) 109.6769 -DE/DX = 0.0 ! ! A28 A(2,13,11) 104.9545 -DE/DX = 0.0 ! ! A29 A(2,13,14) 114.2544 -DE/DX = 0.0 ! ! A30 A(6,13,11) 111.6783 -DE/DX = 0.0 ! ! A31 A(6,13,14) 112.0478 -DE/DX = 0.0 ! ! A32 A(11,13,14) 103.8977 -DE/DX = 0.0 ! ! A33 A(6,15,16) 110.3601 -DE/DX = 0.0 ! ! A34 A(6,15,17) 109.2337 -DE/DX = 0.0 ! ! A35 A(6,15,18) 109.8991 -DE/DX = 0.0 ! ! A36 A(16,15,17) 106.1826 -DE/DX = 0.0 ! ! A37 A(16,15,18) 110.8296 -DE/DX = 0.0 ! ! A38 A(17,15,18) 110.2649 -DE/DX = 0.0 ! ! A39 A(1,18,15) 109.9019 -DE/DX = 0.0 ! ! A40 A(1,18,19) 110.3522 -DE/DX = 0.0 ! ! A41 A(1,18,20) 109.2375 -DE/DX = 0.0 ! ! A42 A(15,18,19) 110.829 -DE/DX = 0.0 ! ! A43 A(15,18,20) 110.269 -DE/DX = 0.0 ! ! A44 A(19,18,20) 106.1804 -DE/DX = 0.0 ! ! A45 A(11,21,12) 106.2779 -DE/DX = 0.0 ! ! A46 A(11,21,22) 107.2951 -DE/DX = 0.0 ! ! A47 A(11,21,23) 109.7409 -DE/DX = 0.0 ! ! A48 A(12,21,22) 107.2921 -DE/DX = 0.0 ! ! A49 A(12,21,23) 109.743 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0243 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.2392 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 62.1488 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -53.7688 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 54.5685 -DE/DX = 0.0 ! ! D5 D(8,1,2,12) -61.5219 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) -177.4395 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -66.5958 -DE/DX = 0.0 ! ! D8 D(18,1,2,12) 177.3137 -DE/DX = 0.0 ! ! D9 D(18,1,2,13) 61.3961 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 56.6886 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) -123.3038 -DE/DX = 0.0 ! ! D12 D(8,1,5,4) 179.2841 -DE/DX = 0.0 ! ! D13 D(8,1,5,9) -0.7083 -DE/DX = 0.0 ! ! D14 D(18,1,5,4) -57.6594 -DE/DX = 0.0 ! ! D15 D(18,1,5,9) 122.3482 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) -61.5554 -DE/DX = 0.0 ! ! D17 D(2,1,18,19) 60.9677 -DE/DX = 0.0 ! ! D18 D(2,1,18,20) 177.3428 -DE/DX = 0.0 ! ! D19 D(5,1,18,15) 54.7369 -DE/DX = 0.0 ! ! D20 D(5,1,18,19) 177.26 -DE/DX = 0.0 ! ! D21 D(5,1,18,20) -66.3649 -DE/DX = 0.0 ! ! D22 D(8,1,18,15) 178.1107 -DE/DX = 0.0 ! ! D23 D(8,1,18,19) -59.3662 -DE/DX = 0.0 ! ! D24 D(8,1,18,20) 57.0088 -DE/DX = 0.0 ! ! D25 D(1,2,12,21) -103.8881 -DE/DX = 0.0 ! ! D26 D(3,2,12,21) 135.1543 -DE/DX = 0.0 ! ! D27 D(13,2,12,21) 14.8754 -DE/DX = 0.0 ! ! D28 D(1,2,13,6) 0.0029 -DE/DX = 0.0 ! ! D29 D(1,2,13,11) 120.1067 -DE/DX = 0.0 ! ! D30 D(1,2,13,14) -126.7507 -DE/DX = 0.0 ! ! D31 D(3,2,13,6) 126.7534 -DE/DX = 0.0 ! ! D32 D(3,2,13,11) -113.1428 -DE/DX = 0.0 ! ! D33 D(3,2,13,14) -0.0002 -DE/DX = 0.0 ! ! D34 D(12,2,13,6) -120.1016 -DE/DX = 0.0 ! ! D35 D(12,2,13,11) 0.0023 -DE/DX = 0.0 ! ! D36 D(12,2,13,14) 113.1449 -DE/DX = 0.0 ! ! D37 D(6,4,5,1) 0.003 -DE/DX = 0.0 ! ! D38 D(6,4,5,9) 179.9948 -DE/DX = 0.0 ! ! D39 D(10,4,5,1) -179.9904 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 0.0013 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) -179.2829 -DE/DX = 0.0 ! ! D42 D(5,4,6,13) -56.6909 -DE/DX = 0.0 ! ! D43 D(5,4,6,15) 57.6578 -DE/DX = 0.0 ! ! D44 D(10,4,6,7) 0.711 -DE/DX = 0.0 ! ! D45 D(10,4,6,13) 123.303 -DE/DX = 0.0 ! ! D46 D(10,4,6,15) -122.3483 -DE/DX = 0.0 ! ! D47 D(4,6,13,2) 53.7652 -DE/DX = 0.0 ! ! D48 D(4,6,13,11) -62.1513 -DE/DX = 0.0 ! ! D49 D(4,6,13,14) -178.2457 -DE/DX = 0.0 ! ! D50 D(7,6,13,2) 177.4323 -DE/DX = 0.0 ! ! D51 D(7,6,13,11) 61.5158 -DE/DX = 0.0 ! ! D52 D(7,6,13,14) -54.5787 -DE/DX = 0.0 ! ! D53 D(15,6,13,2) -61.393 -DE/DX = 0.0 ! ! D54 D(15,6,13,11) -177.3095 -DE/DX = 0.0 ! ! D55 D(15,6,13,14) 66.596 -DE/DX = 0.0 ! ! D56 D(4,6,15,16) -177.2861 -DE/DX = 0.0 ! ! D57 D(4,6,15,17) 66.3338 -DE/DX = 0.0 ! ! D58 D(4,6,15,18) -54.7588 -DE/DX = 0.0 ! ! D59 D(7,6,15,16) 59.3428 -DE/DX = 0.0 ! ! D60 D(7,6,15,17) -57.0372 -DE/DX = 0.0 ! ! D61 D(7,6,15,18) -178.1299 -DE/DX = 0.0 ! ! D62 D(13,6,15,16) -60.9959 -DE/DX = 0.0 ! ! D63 D(13,6,15,17) -177.3759 -DE/DX = 0.0 ! ! D64 D(13,6,15,18) 61.5315 -DE/DX = 0.0 ! ! D65 D(21,11,13,2) -14.8788 -DE/DX = 0.0 ! ! D66 D(21,11,13,6) 103.8863 -DE/DX = 0.0 ! ! D67 D(21,11,13,14) -135.1504 -DE/DX = 0.0 ! ! D68 D(13,11,21,12) 24.4256 -DE/DX = 0.0 ! ! D69 D(13,11,21,22) 138.9601 -DE/DX = 0.0 ! ! D70 D(13,11,21,23) -94.1729 -DE/DX = 0.0 ! ! D71 D(2,12,21,11) -24.4243 -DE/DX = 0.0 ! ! D72 D(2,12,21,22) -138.9609 -DE/DX = 0.0 ! ! D73 D(2,12,21,23) 94.1728 -DE/DX = 0.0 ! ! D74 D(6,15,18,1) 0.0155 -DE/DX = 0.0 ! ! D75 D(6,15,18,19) -122.2252 -DE/DX = 0.0 ! ! D76 D(6,15,18,20) 120.4957 -DE/DX = 0.0 ! ! D77 D(16,15,18,1) 122.2646 -DE/DX = 0.0 ! ! D78 D(16,15,18,19) 0.0239 -DE/DX = 0.0 ! ! D79 D(16,15,18,20) -117.2551 -DE/DX = 0.0 ! ! D80 D(17,15,18,1) -120.4557 -DE/DX = 0.0 ! ! D81 D(17,15,18,19) 117.3036 -DE/DX = 0.0 ! ! D82 D(17,15,18,20) 0.0246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615936 0.223766 -0.163956 2 6 0 -3.164795 0.271287 -0.056108 3 1 0 -3.530703 1.276540 0.224854 4 6 0 -1.736408 -1.679940 -1.629824 5 6 0 -1.190243 -1.188330 -0.507650 6 6 0 -2.676495 -0.730854 -2.343160 7 1 0 -3.113372 -1.181170 -3.255365 8 1 0 -1.152083 0.584215 0.774478 9 1 0 -0.499251 -1.699208 0.143529 10 1 0 -1.565718 -2.659120 -2.047620 11 8 0 -4.590600 -1.427628 -0.926720 12 8 0 -3.652408 -0.583242 1.000964 13 6 0 -3.799455 -0.299954 -1.360246 14 1 0 -4.535424 0.372302 -1.839638 15 6 0 -1.871735 0.559071 -2.667336 16 1 0 -2.523988 1.307878 -3.146744 17 1 0 -1.083659 0.320857 -3.403588 18 6 0 -1.242277 1.125924 -1.373407 19 1 0 -1.575699 2.162077 -1.196458 20 1 0 -0.142866 1.168581 -1.469621 21 6 0 -4.207041 -1.776671 0.416592 22 1 0 -5.126991 -2.012911 0.967849 23 1 0 -3.443691 -2.566936 0.391210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553336 0.000000 3 H 2.219423 1.106056 0.000000 4 C 2.405697 2.885162 3.924296 0.000000 5 C 1.514383 2.496644 3.477054 1.341361 0.000000 6 C 2.604806 2.544274 3.369569 1.514390 2.405686 7 H 3.711195 3.513905 4.280938 2.187964 3.353866 8 H 1.107132 2.199729 2.537565 3.353878 2.187972 9 H 2.244852 3.320818 4.248693 2.162338 1.078192 10 H 3.444088 3.887217 4.951234 1.078185 2.162340 11 O 3.486766 2.382688 3.124425 2.950327 3.434431 12 O 2.481031 1.444087 2.018898 3.434363 2.950306 13 C 2.544238 1.558809 2.251689 2.496637 2.885155 14 H 3.369478 2.251624 2.467638 3.477098 3.924284 15 C 2.538656 2.928026 3.410527 2.471419 2.860435 16 H 3.301043 3.322227 3.518825 3.442149 3.869723 17 H 3.284503 3.941980 4.479614 2.752364 3.267333 18 C 1.554440 2.482288 2.795356 2.860557 2.471440 19 H 2.196526 2.720425 2.574168 3.869719 3.442130 20 H 2.183431 3.454737 3.789503 3.267891 2.752711 21 C 3.324547 2.346030 3.133097 3.209549 3.209586 22 H 4.314071 3.180607 3.731041 4.284254 4.284276 23 H 3.381850 2.886761 3.848058 2.790368 2.790436 6 7 8 9 10 6 C 0.000000 7 H 1.107143 0.000000 8 H 3.711186 4.816936 0.000000 9 H 3.444085 4.319082 2.457296 0.000000 10 H 2.244856 2.457278 4.319091 2.619145 0.000000 11 O 2.481047 2.768670 4.331857 4.237726 3.452955 12 O 3.486741 4.331791 2.768732 3.452966 4.237619 13 C 1.553330 2.199711 3.513883 3.887235 3.320802 14 H 2.219483 2.537674 4.280830 4.951242 4.248756 15 C 1.554553 2.217178 3.516335 3.858043 3.291571 16 H 2.196688 2.560183 4.216846 4.895715 4.226515 17 H 2.183513 2.529386 4.186916 4.123619 3.309273 18 C 2.538706 3.516454 2.216978 3.291589 3.858204 19 H 3.300867 4.216733 2.560017 4.226562 4.895764 20 H 3.284844 4.187376 2.529028 3.309604 4.124304 21 C 3.324536 3.877371 3.877452 3.718638 3.718555 22 H 4.314091 4.752052 4.752089 4.711039 4.710978 23 H 3.381799 3.914967 3.915113 3.079613 3.079476 11 12 13 14 15 11 O 0.000000 12 O 2.304161 0.000000 13 C 1.444128 2.382685 0.000000 14 H 2.018963 3.124388 1.106072 0.000000 15 C 3.790639 4.234631 2.482440 2.795569 0.000000 16 H 4.084408 4.696078 2.720940 2.574821 1.102714 17 H 4.635808 5.178411 3.454880 3.789890 1.104481 18 C 4.234551 3.790464 2.927876 3.410298 1.546542 19 H 4.695569 4.083890 3.321673 3.518089 2.195620 20 H 5.178550 4.635683 3.941979 4.479457 2.189752 21 C 1.439943 1.439925 2.346055 3.133129 4.518844 22 H 2.054182 2.054129 3.180661 3.731110 5.516008 23 H 2.085752 2.085762 2.886758 3.848076 4.647329 16 17 18 19 20 16 H 0.000000 17 H 1.764859 0.000000 18 C 2.195590 2.189732 0.000000 19 H 2.330778 2.916096 1.102766 0.000000 20 H 2.915799 2.311700 1.104437 1.764840 0.000000 21 C 5.004446 5.361802 4.518737 5.003961 5.361887 22 H 5.893483 6.395660 5.515865 5.892913 6.395675 23 H 5.327022 5.320676 4.647290 5.326692 5.320923 21 22 23 21 C 0.000000 22 H 1.098181 0.000000 23 H 1.099030 1.863587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724029 1.302368 0.099073 2 6 0 -0.427825 0.779491 -0.802417 3 1 0 -0.405027 1.234070 -1.810483 4 6 0 0.600844 -0.670849 1.469700 5 6 0 0.600903 0.670513 1.469823 6 6 0 0.723989 -1.302438 0.098822 7 1 0 0.706958 -2.408511 0.144387 8 1 0 0.707120 2.408425 0.144831 9 1 0 0.523127 1.309324 2.334906 10 1 0 0.522993 -1.309820 2.334649 11 8 0 -1.722818 -1.152050 -0.283431 12 8 0 -1.722775 1.152111 -0.283142 13 6 0 -0.427808 -0.779319 -0.802590 14 1 0 -0.405001 -1.233568 -1.810823 15 6 0 2.040335 -0.773207 -0.536615 16 1 0 2.156731 -1.165329 -1.560662 17 1 0 2.901748 -1.155664 0.039208 18 6 0 2.040187 0.773335 -0.536644 19 1 0 2.156085 1.165448 -1.560805 20 1 0 2.901716 1.156036 0.038759 21 6 0 -2.325654 -0.000024 0.335326 22 1 0 -3.388591 0.000066 0.059342 23 1 0 -2.107122 -0.000184 1.412410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268913 1.1689112 1.0614981 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16102 -1.10571 -1.04411 -0.96522 -0.96060 Alpha occ. eigenvalues -- -0.95219 -0.85737 -0.80247 -0.77610 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63774 -0.61712 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51921 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11364 0.12283 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862668 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159104 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122501 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858972 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858976 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854592 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.483812 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483803 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862666 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.271131 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867851 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858615 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271165 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867845 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858618 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773280 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865814 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884062 Mulliken charges: 1 1 C -0.122515 2 C 0.100854 3 H 0.137332 4 C -0.159128 5 C -0.159104 6 C -0.122501 7 H 0.141028 8 H 0.141024 9 H 0.145406 10 H 0.145408 11 O -0.483812 12 O -0.483803 13 C 0.100858 14 H 0.137334 15 C -0.271131 16 H 0.132149 17 H 0.141385 18 C -0.271165 19 H 0.132155 20 H 0.141382 21 C 0.226720 22 H 0.134186 23 H 0.115938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018509 2 C 0.238186 4 C -0.013720 5 C -0.013697 6 C 0.018527 11 O -0.483812 12 O -0.483803 13 C 0.238192 15 C 0.002403 18 C 0.002372 21 C 0.476843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2775 Y= 0.0002 Z= -0.0405 Tot= 2.2778 N-N= 3.880141619035D+02 E-N=-6.996266805790D+02 KE=-3.767587159604D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C9H12O2|XZ9215|22-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.6159364119,0.2237658882,-0.1639555855|C,-3.1647 950547,0.2712874884,-0.0561075664|H,-3.5307028309,1.2765400043,0.22485 38385|C,-1.7364076951,-1.6799397764,-1.6298235435|C,-1.1902425197,-1.1 883303214,-0.5076497074|C,-2.6764947054,-0.7308540891,-2.3431596069|H, -3.1133721385,-1.1811701662,-3.2553650205|H,-1.152082858,0.5842148186, 0.7744777947|H,-0.4992514086,-1.6992080828,0.1435293812|H,-1.565717857 ,-2.6591195505,-2.0476204242|O,-4.5905999435,-1.4276283748,-0.92671965 |O,-3.6524078852,-0.583241782,1.0009641327|C,-3.7994546303,-0.29995394 24,-1.3602459135|H,-4.5354241689,0.372301802,-1.8396382836|C,-1.871735 3924,0.5590706521,-2.6673356876|H,-2.5239878501,1.3078783005,-3.146744 1728|H,-1.0836587086,0.3208569102,-3.4035876002|C,-1.2422774063,1.1259 242357,-1.3734067267|H,-1.5756985881,2.1620765813,-1.1964577722|H,-0.1 428663301,1.168581358,-1.4696206936|C,-4.2070413658,-1.7766713239,0.41 65921265|H,-5.1269909509,-2.0129110505,0.9678493784|H,-3.4436905601,-2 .5669358693,0.3912102327||Version=EM64W-G09RevD.01|State=1-A|HF=-0.114 0573|RMSD=9.176e-009|RMSF=1.395e-005|Dipole=0.6356596,0.4035324,-0.486 0265|PG=C01 [X(C9H12O2)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 9 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 17:07:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; Structure from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6159364119,0.2237658882,-0.1639555855 C,0,-3.1647950547,0.2712874884,-0.0561075664 H,0,-3.5307028309,1.2765400043,0.2248538385 C,0,-1.7364076951,-1.6799397764,-1.6298235435 C,0,-1.1902425197,-1.1883303214,-0.5076497074 C,0,-2.6764947054,-0.7308540891,-2.3431596069 H,0,-3.1133721385,-1.1811701662,-3.2553650205 H,0,-1.152082858,0.5842148186,0.7744777947 H,0,-0.4992514086,-1.6992080828,0.1435293812 H,0,-1.565717857,-2.6591195505,-2.0476204242 O,0,-4.5905999435,-1.4276283748,-0.92671965 O,0,-3.6524078852,-0.583241782,1.0009641327 C,0,-3.7994546303,-0.2999539424,-1.3602459135 H,0,-4.5354241689,0.372301802,-1.8396382836 C,0,-1.8717353924,0.5590706521,-2.6673356876 H,0,-2.5239878501,1.3078783005,-3.1467441728 H,0,-1.0836587086,0.3208569102,-3.4035876002 C,0,-1.2422774063,1.1259242357,-1.3734067267 H,0,-1.5756985881,2.1620765813,-1.1964577722 H,0,-0.1428663301,1.168581358,-1.4696206936 C,0,-4.2070413658,-1.7766713239,0.4165921265 H,0,-5.1269909509,-2.0129110505,0.9678493784 H,0,-3.4436905601,-2.5669358693,0.3912102327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5544 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1061 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5588 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.5144 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0782 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.5533 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4441 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.4399 calculate D2E/DX2 analytically ! ! R17 R(12,21) 1.4399 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1061 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1027 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1045 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5465 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1028 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1044 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.9398 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.4231 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 106.0189 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 112.2209 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 107.2787 calculate D2E/DX2 analytically ! ! A6 A(8,1,18) 111.7058 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0435 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 111.6791 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.6743 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 103.8962 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 114.2607 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 104.9563 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.654 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 126.3393 calculate D2E/DX2 analytically ! ! A15 A(6,4,10) 119.0067 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 114.6552 calculate D2E/DX2 analytically ! ! A17 A(1,5,9) 119.0063 calculate D2E/DX2 analytically ! ! A18 A(4,5,9) 126.3385 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 112.2191 calculate D2E/DX2 analytically ! ! A20 A(4,6,13) 108.9393 calculate D2E/DX2 analytically ! ! A21 A(4,6,15) 107.2713 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 110.4215 calculate D2E/DX2 analytically ! ! A23 A(7,6,15) 111.7131 calculate D2E/DX2 analytically ! ! A24 A(13,6,15) 106.023 calculate D2E/DX2 analytically ! ! A25 A(13,11,21) 108.8692 calculate D2E/DX2 analytically ! ! A26 A(2,12,21) 108.8708 calculate D2E/DX2 analytically ! ! A27 A(2,13,6) 109.6769 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 104.9545 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 114.2544 calculate D2E/DX2 analytically ! ! A30 A(6,13,11) 111.6783 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 112.0478 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 103.8977 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 110.3601 calculate D2E/DX2 analytically ! ! A34 A(6,15,17) 109.2337 calculate D2E/DX2 analytically ! ! A35 A(6,15,18) 109.8991 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 106.1826 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 110.8296 calculate D2E/DX2 analytically ! ! A38 A(17,15,18) 110.2649 calculate D2E/DX2 analytically ! ! A39 A(1,18,15) 109.9019 calculate D2E/DX2 analytically ! ! A40 A(1,18,19) 110.3522 calculate D2E/DX2 analytically ! ! A41 A(1,18,20) 109.2375 calculate D2E/DX2 analytically ! ! A42 A(15,18,19) 110.829 calculate D2E/DX2 analytically ! ! A43 A(15,18,20) 110.269 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 106.1804 calculate D2E/DX2 analytically ! ! A45 A(11,21,12) 106.2779 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 107.2951 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 109.7409 calculate D2E/DX2 analytically ! ! A48 A(12,21,22) 107.2921 calculate D2E/DX2 analytically ! ! A49 A(12,21,23) 109.743 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0243 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 178.2392 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) 62.1488 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) -53.7688 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 54.5685 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,12) -61.5219 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) -177.4395 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -66.5958 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,12) 177.3137 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,13) 61.3961 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 56.6886 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) -123.3038 calculate D2E/DX2 analytically ! ! D12 D(8,1,5,4) 179.2841 calculate D2E/DX2 analytically ! ! D13 D(8,1,5,9) -0.7083 calculate D2E/DX2 analytically ! ! D14 D(18,1,5,4) -57.6594 calculate D2E/DX2 analytically ! ! D15 D(18,1,5,9) 122.3482 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) -61.5554 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,19) 60.9677 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,20) 177.3428 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,15) 54.7369 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,19) 177.26 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,20) -66.3649 calculate D2E/DX2 analytically ! ! D22 D(8,1,18,15) 178.1107 calculate D2E/DX2 analytically ! ! D23 D(8,1,18,19) -59.3662 calculate D2E/DX2 analytically ! ! D24 D(8,1,18,20) 57.0088 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,21) -103.8881 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,21) 135.1543 calculate D2E/DX2 analytically ! ! D27 D(13,2,12,21) 14.8754 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,6) 0.0029 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,11) 120.1067 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,14) -126.7507 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,6) 126.7534 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,11) -113.1428 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,14) -0.0002 calculate D2E/DX2 analytically ! ! D34 D(12,2,13,6) -120.1016 calculate D2E/DX2 analytically ! ! D35 D(12,2,13,11) 0.0023 calculate D2E/DX2 analytically ! ! D36 D(12,2,13,14) 113.1449 calculate D2E/DX2 analytically ! ! D37 D(6,4,5,1) 0.003 calculate D2E/DX2 analytically ! ! D38 D(6,4,5,9) 179.9948 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,1) -179.9904 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,9) 0.0013 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,7) -179.2829 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,13) -56.6909 calculate D2E/DX2 analytically ! ! D43 D(5,4,6,15) 57.6578 calculate D2E/DX2 analytically ! ! D44 D(10,4,6,7) 0.711 calculate D2E/DX2 analytically ! ! D45 D(10,4,6,13) 123.303 calculate D2E/DX2 analytically ! ! D46 D(10,4,6,15) -122.3483 calculate D2E/DX2 analytically ! ! D47 D(4,6,13,2) 53.7652 calculate D2E/DX2 analytically ! ! D48 D(4,6,13,11) -62.1513 calculate D2E/DX2 analytically ! ! D49 D(4,6,13,14) -178.2457 calculate D2E/DX2 analytically ! ! D50 D(7,6,13,2) 177.4323 calculate D2E/DX2 analytically ! ! D51 D(7,6,13,11) 61.5158 calculate D2E/DX2 analytically ! ! D52 D(7,6,13,14) -54.5787 calculate D2E/DX2 analytically ! ! D53 D(15,6,13,2) -61.393 calculate D2E/DX2 analytically ! ! D54 D(15,6,13,11) -177.3095 calculate D2E/DX2 analytically ! ! D55 D(15,6,13,14) 66.596 calculate D2E/DX2 analytically ! ! D56 D(4,6,15,16) -177.2861 calculate D2E/DX2 analytically ! ! D57 D(4,6,15,17) 66.3338 calculate D2E/DX2 analytically ! ! D58 D(4,6,15,18) -54.7588 calculate D2E/DX2 analytically ! ! D59 D(7,6,15,16) 59.3428 calculate D2E/DX2 analytically ! ! D60 D(7,6,15,17) -57.0372 calculate D2E/DX2 analytically ! ! D61 D(7,6,15,18) -178.1299 calculate D2E/DX2 analytically ! ! D62 D(13,6,15,16) -60.9959 calculate D2E/DX2 analytically ! ! D63 D(13,6,15,17) -177.3759 calculate D2E/DX2 analytically ! ! D64 D(13,6,15,18) 61.5315 calculate D2E/DX2 analytically ! ! D65 D(21,11,13,2) -14.8788 calculate D2E/DX2 analytically ! ! D66 D(21,11,13,6) 103.8863 calculate D2E/DX2 analytically ! ! D67 D(21,11,13,14) -135.1504 calculate D2E/DX2 analytically ! ! D68 D(13,11,21,12) 24.4256 calculate D2E/DX2 analytically ! ! D69 D(13,11,21,22) 138.9601 calculate D2E/DX2 analytically ! ! D70 D(13,11,21,23) -94.1729 calculate D2E/DX2 analytically ! ! D71 D(2,12,21,11) -24.4243 calculate D2E/DX2 analytically ! ! D72 D(2,12,21,22) -138.9609 calculate D2E/DX2 analytically ! ! D73 D(2,12,21,23) 94.1728 calculate D2E/DX2 analytically ! ! D74 D(6,15,18,1) 0.0155 calculate D2E/DX2 analytically ! ! D75 D(6,15,18,19) -122.2252 calculate D2E/DX2 analytically ! ! D76 D(6,15,18,20) 120.4957 calculate D2E/DX2 analytically ! ! D77 D(16,15,18,1) 122.2646 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,19) 0.0239 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,20) -117.2551 calculate D2E/DX2 analytically ! ! D80 D(17,15,18,1) -120.4557 calculate D2E/DX2 analytically ! ! D81 D(17,15,18,19) 117.3036 calculate D2E/DX2 analytically ! ! D82 D(17,15,18,20) 0.0246 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615936 0.223766 -0.163956 2 6 0 -3.164795 0.271287 -0.056108 3 1 0 -3.530703 1.276540 0.224854 4 6 0 -1.736408 -1.679940 -1.629824 5 6 0 -1.190243 -1.188330 -0.507650 6 6 0 -2.676495 -0.730854 -2.343160 7 1 0 -3.113372 -1.181170 -3.255365 8 1 0 -1.152083 0.584215 0.774478 9 1 0 -0.499251 -1.699208 0.143529 10 1 0 -1.565718 -2.659120 -2.047620 11 8 0 -4.590600 -1.427628 -0.926720 12 8 0 -3.652408 -0.583242 1.000964 13 6 0 -3.799455 -0.299954 -1.360246 14 1 0 -4.535424 0.372302 -1.839638 15 6 0 -1.871735 0.559071 -2.667336 16 1 0 -2.523988 1.307878 -3.146744 17 1 0 -1.083659 0.320857 -3.403588 18 6 0 -1.242277 1.125924 -1.373407 19 1 0 -1.575699 2.162077 -1.196458 20 1 0 -0.142866 1.168581 -1.469621 21 6 0 -4.207041 -1.776671 0.416592 22 1 0 -5.126991 -2.012911 0.967849 23 1 0 -3.443691 -2.566936 0.391210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553336 0.000000 3 H 2.219423 1.106056 0.000000 4 C 2.405697 2.885162 3.924296 0.000000 5 C 1.514383 2.496644 3.477054 1.341361 0.000000 6 C 2.604806 2.544274 3.369569 1.514390 2.405686 7 H 3.711195 3.513905 4.280938 2.187964 3.353866 8 H 1.107132 2.199729 2.537565 3.353878 2.187972 9 H 2.244852 3.320818 4.248693 2.162338 1.078192 10 H 3.444088 3.887217 4.951234 1.078185 2.162340 11 O 3.486766 2.382688 3.124425 2.950327 3.434431 12 O 2.481031 1.444087 2.018898 3.434363 2.950306 13 C 2.544238 1.558809 2.251689 2.496637 2.885155 14 H 3.369478 2.251624 2.467638 3.477098 3.924284 15 C 2.538656 2.928026 3.410527 2.471419 2.860435 16 H 3.301043 3.322227 3.518825 3.442149 3.869723 17 H 3.284503 3.941980 4.479614 2.752364 3.267333 18 C 1.554440 2.482288 2.795356 2.860557 2.471440 19 H 2.196526 2.720425 2.574168 3.869719 3.442130 20 H 2.183431 3.454737 3.789503 3.267891 2.752711 21 C 3.324547 2.346030 3.133097 3.209549 3.209586 22 H 4.314071 3.180607 3.731041 4.284254 4.284276 23 H 3.381850 2.886761 3.848058 2.790368 2.790436 6 7 8 9 10 6 C 0.000000 7 H 1.107143 0.000000 8 H 3.711186 4.816936 0.000000 9 H 3.444085 4.319082 2.457296 0.000000 10 H 2.244856 2.457278 4.319091 2.619145 0.000000 11 O 2.481047 2.768670 4.331857 4.237726 3.452955 12 O 3.486741 4.331791 2.768732 3.452966 4.237619 13 C 1.553330 2.199711 3.513883 3.887235 3.320802 14 H 2.219483 2.537674 4.280830 4.951242 4.248756 15 C 1.554553 2.217178 3.516335 3.858043 3.291571 16 H 2.196688 2.560183 4.216846 4.895715 4.226515 17 H 2.183513 2.529386 4.186916 4.123619 3.309273 18 C 2.538706 3.516454 2.216978 3.291589 3.858204 19 H 3.300867 4.216733 2.560017 4.226562 4.895764 20 H 3.284844 4.187376 2.529028 3.309604 4.124304 21 C 3.324536 3.877371 3.877452 3.718638 3.718555 22 H 4.314091 4.752052 4.752089 4.711039 4.710978 23 H 3.381799 3.914967 3.915113 3.079613 3.079476 11 12 13 14 15 11 O 0.000000 12 O 2.304161 0.000000 13 C 1.444128 2.382685 0.000000 14 H 2.018963 3.124388 1.106072 0.000000 15 C 3.790639 4.234631 2.482440 2.795569 0.000000 16 H 4.084408 4.696078 2.720940 2.574821 1.102714 17 H 4.635808 5.178411 3.454880 3.789890 1.104481 18 C 4.234551 3.790464 2.927876 3.410298 1.546542 19 H 4.695569 4.083890 3.321673 3.518089 2.195620 20 H 5.178550 4.635683 3.941979 4.479457 2.189752 21 C 1.439943 1.439925 2.346055 3.133129 4.518844 22 H 2.054182 2.054129 3.180661 3.731110 5.516008 23 H 2.085752 2.085762 2.886758 3.848076 4.647329 16 17 18 19 20 16 H 0.000000 17 H 1.764859 0.000000 18 C 2.195590 2.189732 0.000000 19 H 2.330778 2.916096 1.102766 0.000000 20 H 2.915799 2.311700 1.104437 1.764840 0.000000 21 C 5.004446 5.361802 4.518737 5.003961 5.361887 22 H 5.893483 6.395660 5.515865 5.892913 6.395675 23 H 5.327022 5.320676 4.647290 5.326692 5.320923 21 22 23 21 C 0.000000 22 H 1.098181 0.000000 23 H 1.099030 1.863587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724029 1.302368 0.099073 2 6 0 -0.427825 0.779491 -0.802417 3 1 0 -0.405027 1.234070 -1.810483 4 6 0 0.600844 -0.670849 1.469700 5 6 0 0.600903 0.670513 1.469823 6 6 0 0.723989 -1.302438 0.098822 7 1 0 0.706958 -2.408511 0.144387 8 1 0 0.707120 2.408425 0.144831 9 1 0 0.523127 1.309324 2.334906 10 1 0 0.522993 -1.309820 2.334649 11 8 0 -1.722818 -1.152050 -0.283431 12 8 0 -1.722775 1.152111 -0.283142 13 6 0 -0.427808 -0.779319 -0.802590 14 1 0 -0.405001 -1.233568 -1.810823 15 6 0 2.040335 -0.773207 -0.536615 16 1 0 2.156731 -1.165329 -1.560662 17 1 0 2.901748 -1.155664 0.039208 18 6 0 2.040187 0.773335 -0.536644 19 1 0 2.156085 1.165448 -1.560805 20 1 0 2.901716 1.156036 0.038759 21 6 0 -2.325654 -0.000024 0.335326 22 1 0 -3.388591 0.000066 0.059342 23 1 0 -2.107122 -0.000184 1.412410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268913 1.1689112 1.0614981 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0141619035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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. SCF Done: E(RPM6) = -0.114057348868 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16102 -1.10571 -1.04411 -0.96522 -0.96060 Alpha occ. eigenvalues -- -0.95219 -0.85737 -0.80247 -0.77610 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63774 -0.61712 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51921 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11364 0.12283 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862668 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122501 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858972 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858976 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854592 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.483812 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483803 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862666 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.271131 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867851 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858615 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271165 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867845 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858618 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773280 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865814 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884062 Mulliken charges: 1 1 C -0.122515 2 C 0.100854 3 H 0.137332 4 C -0.159128 5 C -0.159103 6 C -0.122501 7 H 0.141028 8 H 0.141024 9 H 0.145406 10 H 0.145408 11 O -0.483812 12 O -0.483803 13 C 0.100858 14 H 0.137334 15 C -0.271131 16 H 0.132149 17 H 0.141385 18 C -0.271165 19 H 0.132155 20 H 0.141382 21 C 0.226720 22 H 0.134186 23 H 0.115938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018509 2 C 0.238186 4 C -0.013720 5 C -0.013697 6 C 0.018527 11 O -0.483812 12 O -0.483803 13 C 0.238192 15 C 0.002403 18 C 0.002372 21 C 0.476843 APT charges: 1 1 C -0.121308 2 C 0.267647 3 H 0.093273 4 C -0.180155 5 C -0.180124 6 C -0.121284 7 H 0.125627 8 H 0.125627 9 H 0.162877 10 H 0.162880 11 O -0.648360 12 O -0.648347 13 C 0.267647 14 H 0.093278 15 C -0.278364 16 H 0.128527 17 H 0.137279 18 C -0.278414 19 H 0.128528 20 H 0.137290 21 C 0.472353 22 H 0.108858 23 H 0.044641 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004319 2 C 0.360920 4 C -0.017275 5 C -0.017247 6 C 0.004343 11 O -0.648360 12 O -0.648347 13 C 0.360925 15 C -0.012558 18 C -0.012596 21 C 0.625851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2775 Y= 0.0002 Z= -0.0405 Tot= 2.2778 N-N= 3.880141619035D+02 E-N=-6.996266805788D+02 KE=-3.767587159662D+01 Exact polarizability: 67.210 0.002 75.393 -4.156 0.000 58.122 Approx polarizability: 46.589 0.002 61.820 -5.055 0.001 43.060 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2659 -0.0499 -0.0031 2.1204 2.6282 2.9412 Low frequencies --- 101.4672 184.9030 224.1203 Diagonal vibrational polarizability: 11.8212827 6.1713889 12.4119756 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.4672 184.9030 224.1203 Red. masses -- 4.5753 2.5951 1.8994 Frc consts -- 0.0278 0.0523 0.0562 IR Inten -- 0.3351 7.2258 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.07 0.02 0.00 0.04 0.01 0.02 -0.03 2 6 -0.03 0.05 0.05 0.00 0.00 0.07 0.01 -0.04 -0.01 3 1 -0.18 0.11 0.07 0.02 -0.02 0.06 -0.01 -0.06 -0.02 4 6 -0.06 0.12 0.03 0.11 0.00 0.04 0.02 0.08 0.01 5 6 0.06 0.12 -0.03 0.11 0.00 0.04 -0.02 0.08 -0.01 6 6 -0.07 0.03 0.07 0.02 0.00 0.04 -0.01 0.02 0.03 7 1 -0.14 0.04 0.13 0.02 0.00 0.04 0.01 0.02 0.10 8 1 0.14 0.04 -0.13 0.02 0.00 0.04 -0.01 0.02 -0.10 9 1 0.11 0.17 -0.06 0.17 0.00 0.05 -0.05 0.10 -0.03 10 1 -0.11 0.17 0.06 0.17 0.00 0.05 0.05 0.10 0.03 11 8 -0.03 -0.03 -0.27 0.00 -0.02 0.03 -0.04 -0.02 -0.04 12 8 0.03 -0.03 0.27 0.00 0.02 0.03 0.04 -0.02 0.04 13 6 0.03 0.05 -0.05 0.00 0.00 0.07 -0.01 -0.04 0.01 14 1 0.18 0.11 -0.07 0.02 0.02 0.06 0.01 -0.06 0.02 15 6 0.00 -0.08 0.11 -0.02 0.00 -0.06 -0.08 -0.01 -0.14 16 1 0.09 -0.22 0.17 -0.09 0.00 -0.06 -0.35 0.17 -0.24 17 1 -0.06 0.00 0.24 0.02 0.00 -0.12 0.01 -0.21 -0.41 18 6 0.00 -0.08 -0.11 -0.02 0.00 -0.06 0.08 -0.01 0.14 19 1 -0.09 -0.22 -0.17 -0.09 0.00 -0.06 0.35 0.17 0.24 20 1 0.06 0.00 -0.24 0.02 0.00 -0.12 -0.01 -0.21 0.41 21 6 0.00 -0.16 0.00 -0.21 0.00 -0.22 0.00 -0.03 0.00 22 1 0.00 -0.07 0.00 -0.11 0.00 -0.60 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 -0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.8624 317.5644 352.4874 Red. masses -- 4.0553 4.6106 2.7531 Frc consts -- 0.1363 0.2740 0.2015 IR Inten -- 13.6888 0.7906 1.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.10 0.07 0.04 0.03 -0.03 0.00 -0.09 2 6 0.00 0.00 -0.05 -0.05 0.19 0.06 -0.08 -0.01 -0.03 3 1 -0.13 0.01 -0.04 -0.03 0.31 0.11 -0.12 0.00 -0.03 4 6 -0.17 0.00 -0.11 -0.05 0.06 -0.03 0.13 0.00 -0.07 5 6 -0.17 0.00 -0.11 0.05 0.06 0.03 0.13 0.00 -0.07 6 6 0.03 0.00 -0.10 -0.07 0.04 -0.03 -0.03 0.00 -0.09 7 1 0.04 0.00 -0.11 -0.26 0.04 -0.02 -0.06 0.00 -0.13 8 1 0.04 0.00 -0.11 0.26 0.04 0.02 -0.06 0.00 -0.13 9 1 -0.36 0.00 -0.13 0.12 0.04 0.04 0.33 0.00 -0.06 10 1 -0.36 0.00 -0.13 -0.12 0.04 -0.04 0.33 0.00 -0.06 11 8 0.11 -0.03 0.21 0.20 -0.05 0.12 -0.08 0.00 0.01 12 8 0.11 0.03 0.21 -0.20 -0.05 -0.12 -0.08 0.00 0.01 13 6 0.00 0.00 -0.05 0.05 0.19 -0.06 -0.08 0.01 -0.03 14 1 -0.13 -0.01 -0.04 0.03 0.31 -0.11 -0.12 0.00 -0.03 15 6 0.07 0.00 0.02 -0.04 -0.15 -0.04 0.09 0.00 0.14 16 1 0.17 0.00 0.03 -0.12 -0.12 -0.07 0.33 -0.01 0.18 17 1 0.02 0.00 0.11 -0.05 -0.26 -0.11 -0.04 0.01 0.36 18 6 0.07 0.00 0.02 0.04 -0.15 0.04 0.09 0.00 0.14 19 1 0.17 0.00 0.03 0.12 -0.12 0.06 0.33 0.01 0.18 20 1 0.02 0.00 0.11 0.05 -0.26 0.10 -0.04 -0.01 0.36 21 6 -0.07 0.00 -0.04 0.00 -0.11 0.00 -0.08 0.00 0.02 22 1 0.02 0.00 -0.38 0.00 -0.31 0.00 -0.09 0.00 0.03 23 1 -0.43 0.00 0.04 0.00 0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 375.9376 457.2734 527.6916 Red. masses -- 3.3037 4.1011 3.5177 Frc consts -- 0.2751 0.5052 0.5771 IR Inten -- 0.3355 3.0868 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 2 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 3 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 4 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 0.13 0.12 -0.10 5 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 6 6 0.08 -0.03 0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 7 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 8 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 9 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 10 1 0.58 0.00 0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 11 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 12 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 13 6 0.07 0.06 0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 14 1 0.13 0.04 0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 15 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 16 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 17 1 0.10 -0.08 -0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 18 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 19 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 20 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 21 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 22 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.1925 621.6249 689.8967 Red. masses -- 4.2538 6.6805 6.7953 Frc consts -- 0.8700 1.5209 1.9056 IR Inten -- 0.1711 2.2275 0.1018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.09 0.01 0.36 0.00 -0.01 0.03 0.01 2 6 -0.05 -0.09 0.04 0.09 0.05 0.19 0.13 -0.07 -0.10 3 1 0.00 -0.11 0.03 0.09 -0.19 0.07 -0.06 0.16 0.00 4 6 -0.08 0.14 -0.14 0.02 -0.01 -0.24 0.00 0.00 0.00 5 6 0.08 0.14 0.14 0.02 0.01 -0.24 0.00 0.00 0.00 6 6 0.15 -0.01 -0.09 0.01 -0.36 0.00 -0.01 -0.03 0.01 7 1 0.17 -0.01 0.08 0.04 -0.34 0.01 -0.08 -0.02 0.02 8 1 -0.17 -0.01 -0.08 0.04 0.34 0.01 -0.08 0.02 0.02 9 1 0.36 0.06 0.21 -0.05 -0.19 -0.08 0.08 -0.01 0.02 10 1 -0.36 0.06 -0.21 -0.05 0.19 -0.08 0.08 0.01 0.02 11 8 0.01 0.06 -0.03 0.01 0.01 -0.02 0.05 0.37 -0.01 12 8 -0.01 0.06 0.03 0.01 -0.01 -0.02 0.05 -0.37 -0.02 13 6 0.05 -0.09 -0.04 0.09 -0.05 0.19 0.13 0.07 -0.10 14 1 0.00 -0.11 -0.03 0.09 0.19 0.07 -0.06 -0.16 0.00 15 6 0.17 -0.13 -0.08 -0.13 -0.04 0.07 -0.03 -0.01 0.01 16 1 0.24 -0.06 -0.10 -0.02 0.06 0.05 -0.09 0.03 -0.01 17 1 0.21 -0.06 -0.11 -0.08 0.09 0.08 0.01 -0.02 -0.06 18 6 -0.17 -0.13 0.08 -0.13 0.04 0.07 -0.03 0.01 0.01 19 1 -0.24 -0.06 0.10 -0.02 -0.06 0.05 -0.09 -0.03 -0.01 20 1 -0.21 -0.06 0.11 -0.08 -0.09 0.08 0.01 0.02 -0.06 21 6 0.00 0.07 0.00 0.02 0.00 -0.01 -0.22 0.00 0.20 22 1 0.00 0.01 0.00 0.02 0.00 -0.01 -0.17 0.00 -0.11 23 1 0.00 0.04 0.00 0.02 0.00 -0.01 -0.59 0.00 0.26 13 14 15 A A A Frequencies -- 753.7916 787.0433 834.8488 Red. masses -- 5.4727 1.2792 1.4774 Frc consts -- 1.8321 0.4668 0.6067 IR Inten -- 0.6042 21.4424 55.5211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 -0.02 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 0.05 0.20 -0.19 0.01 -0.01 0.03 0.02 0.00 0.06 3 1 0.04 0.16 -0.21 0.04 -0.03 0.02 0.03 -0.07 0.02 4 6 -0.02 -0.06 0.06 0.02 0.00 0.03 -0.12 0.00 -0.01 5 6 0.02 -0.06 -0.06 0.02 0.00 0.03 -0.12 0.00 -0.01 6 6 0.09 0.12 0.02 -0.01 0.02 -0.01 -0.02 0.01 -0.01 7 1 -0.04 0.11 -0.15 0.00 0.02 0.01 0.06 0.01 -0.01 8 1 0.04 0.11 0.15 0.00 -0.02 0.01 0.06 -0.01 -0.01 9 1 0.27 -0.07 -0.02 -0.16 0.03 -0.01 0.67 0.01 0.06 10 1 -0.27 -0.07 0.02 -0.16 -0.03 -0.01 0.67 -0.01 0.06 11 8 -0.17 -0.12 0.03 0.01 0.01 -0.01 0.01 0.00 -0.01 12 8 0.17 -0.12 -0.03 0.01 -0.01 -0.01 0.01 0.00 -0.01 13 6 -0.05 0.20 0.19 0.01 0.01 0.03 0.02 0.00 0.06 14 1 -0.04 0.16 0.21 0.04 0.03 0.02 0.03 0.07 0.02 15 6 0.14 -0.08 -0.04 -0.05 0.00 -0.08 0.03 0.01 -0.04 16 1 0.08 -0.06 -0.05 0.36 -0.29 0.11 0.08 -0.09 0.00 17 1 0.21 -0.04 -0.14 -0.17 0.29 0.35 0.00 0.04 0.04 18 6 -0.14 -0.08 0.04 -0.05 0.00 -0.08 0.03 -0.01 -0.04 19 1 -0.08 -0.07 0.05 0.36 0.29 0.11 0.08 0.09 0.00 20 1 -0.21 -0.04 0.14 -0.17 -0.29 0.35 0.00 -0.04 0.04 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5448 912.2678 924.6519 Red. masses -- 2.9524 2.4795 3.2029 Frc consts -- 1.3889 1.2158 1.6134 IR Inten -- 31.1061 17.3661 12.7479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.07 0.10 0.07 0.01 0.26 0.02 2 6 0.03 -0.03 0.21 -0.01 0.13 -0.15 0.01 -0.10 0.02 3 1 0.06 0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 -0.11 4 6 -0.02 -0.03 0.13 -0.02 0.00 0.03 -0.01 -0.09 0.08 5 6 0.02 -0.03 -0.13 -0.02 0.00 0.03 0.01 -0.09 -0.08 6 6 0.03 0.03 0.03 0.07 -0.10 0.07 -0.01 0.26 -0.02 7 1 0.00 0.05 0.04 0.27 -0.09 0.25 0.04 0.22 -0.03 8 1 0.00 0.05 -0.04 0.27 0.09 0.25 -0.04 0.22 0.03 9 1 -0.07 0.12 -0.24 0.13 -0.09 0.12 -0.01 -0.21 0.03 10 1 0.07 0.12 0.24 0.13 0.09 0.12 0.01 -0.21 -0.03 11 8 -0.02 -0.05 0.02 -0.06 -0.02 0.03 0.04 0.04 -0.02 12 8 0.02 -0.05 -0.02 -0.06 0.02 0.03 -0.04 0.04 0.02 13 6 -0.03 -0.03 -0.21 -0.01 -0.13 -0.15 -0.01 -0.10 -0.02 14 1 -0.06 0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 0.11 15 6 0.09 -0.01 0.02 0.01 0.00 -0.03 0.00 -0.06 -0.03 16 1 -0.13 0.01 -0.02 0.08 -0.15 0.05 0.08 -0.16 0.02 17 1 0.25 0.04 -0.22 0.08 0.21 0.03 -0.12 -0.18 0.08 18 6 -0.09 -0.01 -0.02 0.01 0.00 -0.03 0.00 -0.06 0.03 19 1 0.13 0.01 0.02 0.08 0.15 0.05 -0.08 -0.16 -0.02 20 1 -0.25 0.04 0.22 0.08 -0.21 0.03 0.12 -0.18 -0.08 21 6 0.00 0.11 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 22 1 0.00 0.32 0.00 -0.05 0.00 0.06 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6550 965.6498 966.1679 Red. masses -- 1.5861 2.2644 1.8365 Frc consts -- 0.8517 1.2441 1.0101 IR Inten -- 5.6135 0.9867 0.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.06 -0.07 -0.04 0.03 -0.05 0.01 2 6 0.00 0.00 0.02 -0.03 0.06 0.03 0.01 0.01 -0.01 3 1 -0.02 0.06 0.05 -0.05 0.11 0.05 0.09 0.02 0.00 4 6 0.12 0.00 0.07 0.01 0.00 -0.03 -0.10 0.01 0.08 5 6 -0.12 0.00 -0.07 0.00 0.00 -0.02 0.10 0.01 -0.08 6 6 0.00 -0.02 -0.01 0.06 0.08 -0.04 -0.03 -0.04 -0.02 7 1 -0.02 -0.01 0.01 0.54 0.06 -0.13 0.01 -0.03 -0.01 8 1 0.02 -0.01 -0.01 0.54 -0.06 -0.13 0.03 -0.03 0.00 9 1 0.57 0.10 -0.07 0.08 0.08 -0.08 -0.33 0.20 -0.25 10 1 -0.57 0.10 0.07 0.05 -0.09 -0.10 0.34 0.19 0.24 11 8 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.03 0.01 12 8 -0.01 -0.01 0.00 0.01 -0.03 -0.02 0.01 0.03 -0.01 13 6 0.00 0.00 -0.02 -0.03 -0.06 0.03 -0.01 0.00 0.01 14 1 0.02 0.06 -0.05 -0.04 -0.11 0.05 -0.09 0.01 0.00 15 6 -0.03 0.00 -0.07 -0.11 0.14 0.07 0.03 0.01 -0.12 16 1 0.26 0.03 -0.02 -0.09 0.18 0.03 0.41 0.12 -0.08 17 1 -0.16 0.01 0.17 -0.07 0.10 0.03 -0.12 0.05 0.16 18 6 0.03 0.00 0.07 -0.11 -0.14 0.06 -0.04 0.00 0.12 19 1 -0.26 0.03 0.02 -0.06 -0.19 0.02 -0.41 0.10 0.09 20 1 0.16 0.01 -0.17 -0.08 -0.11 0.05 0.11 0.04 -0.16 21 6 0.00 0.03 0.00 0.05 0.00 0.02 0.00 -0.07 0.00 22 1 0.00 0.06 0.00 0.10 0.01 -0.22 0.00 -0.19 -0.01 23 1 0.00 -0.03 0.00 -0.15 0.00 0.04 -0.01 0.07 0.00 22 23 24 A A A Frequencies -- 988.5133 1000.1120 1034.7218 Red. masses -- 1.8849 1.7097 2.0041 Frc consts -- 1.0852 1.0076 1.2642 IR Inten -- 42.0970 14.3996 3.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 2 6 0.07 0.01 0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 3 1 0.35 -0.05 0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 4 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 5 6 -0.05 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 6 6 0.00 -0.02 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 7 1 -0.04 -0.02 -0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 8 1 0.04 -0.02 0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 9 1 0.19 0.06 -0.04 0.05 0.03 -0.02 0.00 0.13 0.07 10 1 -0.19 0.06 0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 11 8 -0.03 0.08 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 12 8 0.03 0.08 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 13 6 -0.07 0.01 -0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 14 1 -0.35 -0.05 -0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 15 6 0.04 0.00 0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 16 1 -0.16 0.02 0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 17 1 0.17 0.05 -0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 18 6 -0.04 0.00 -0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 19 1 0.16 0.02 -0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 20 1 -0.17 0.05 0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 21 6 0.00 -0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 22 1 0.00 -0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 23 1 0.00 0.23 0.00 0.53 0.00 -0.18 -0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.6849 1061.9174 1067.8094 Red. masses -- 2.2875 1.6473 1.3016 Frc consts -- 1.4850 1.0945 0.8744 IR Inten -- 2.2363 2.9094 4.5878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.04 0.09 -0.01 0.00 0.05 0.01 -0.01 2 6 -0.03 0.09 0.06 0.06 -0.02 -0.04 -0.05 -0.01 0.00 3 1 -0.28 0.24 0.12 0.00 -0.24 -0.12 -0.25 0.03 0.01 4 6 0.00 0.00 0.05 0.01 0.00 -0.01 0.01 -0.01 -0.01 5 6 0.00 0.00 0.05 -0.01 0.00 0.00 -0.01 -0.01 0.01 6 6 -0.06 -0.02 -0.04 -0.09 -0.01 0.00 -0.05 0.01 0.01 7 1 0.03 -0.02 0.04 -0.44 0.00 -0.04 -0.28 0.01 0.06 8 1 0.03 0.02 0.04 0.44 0.00 0.04 0.28 0.01 -0.06 9 1 -0.04 0.09 -0.02 0.05 0.02 -0.01 0.02 -0.06 0.05 10 1 -0.04 -0.09 -0.02 -0.05 0.02 0.01 -0.02 -0.06 -0.05 11 8 0.01 0.10 0.03 0.06 0.00 -0.01 -0.03 -0.04 -0.02 12 8 0.01 -0.10 0.03 -0.06 0.00 0.01 0.03 -0.04 0.02 13 6 -0.03 -0.09 0.06 -0.06 -0.02 0.04 0.05 -0.01 0.00 14 1 -0.28 -0.25 0.12 0.00 -0.24 0.12 0.25 0.03 -0.01 15 6 0.03 -0.03 -0.03 0.09 0.02 0.00 0.04 0.01 -0.01 16 1 0.16 0.20 -0.10 0.02 0.18 -0.06 0.04 0.10 -0.04 17 1 -0.16 -0.30 0.06 0.16 0.07 -0.10 0.04 0.02 -0.03 18 6 0.03 0.03 -0.03 -0.09 0.02 0.00 -0.04 0.01 0.01 19 1 0.16 -0.20 -0.10 -0.02 0.18 0.06 -0.04 0.10 0.04 20 1 -0.16 0.30 0.06 -0.16 0.07 0.10 -0.04 0.02 0.03 21 6 0.08 0.00 -0.18 0.00 0.04 0.00 0.00 0.07 0.00 22 1 0.00 0.00 0.12 0.00 0.19 0.00 0.00 -0.42 0.00 23 1 0.35 0.00 -0.18 0.00 -0.45 0.00 0.00 0.68 0.00 28 29 30 A A A Frequencies -- 1081.5359 1086.4862 1108.8098 Red. masses -- 2.9751 1.5287 1.5175 Frc consts -- 2.0504 1.0632 1.0993 IR Inten -- 14.1234 14.3196 40.5913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.02 0.02 0.02 0.07 0.01 -0.03 2 6 0.19 -0.01 -0.10 -0.09 -0.04 0.01 0.05 -0.05 0.01 3 1 0.06 0.25 0.05 -0.24 -0.16 -0.06 -0.04 0.38 0.20 4 6 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 5 6 0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 6 6 0.03 -0.01 -0.02 0.02 -0.02 0.02 0.07 -0.01 -0.03 7 1 0.29 -0.01 -0.22 -0.01 -0.02 -0.19 -0.30 -0.02 -0.30 8 1 -0.29 -0.01 0.22 -0.01 0.02 -0.19 -0.30 0.02 -0.30 9 1 -0.02 0.12 -0.09 -0.01 -0.12 0.09 0.08 0.22 -0.12 10 1 0.02 0.12 0.09 -0.01 0.12 0.09 0.08 -0.22 -0.12 11 8 0.09 -0.06 -0.08 0.02 0.06 0.01 -0.05 -0.01 0.01 12 8 -0.09 -0.06 0.08 0.02 -0.06 0.01 -0.06 0.01 0.01 13 6 -0.19 -0.01 0.10 -0.09 0.04 0.01 0.05 0.05 0.01 14 1 -0.06 0.25 -0.05 -0.24 0.16 -0.06 -0.04 -0.38 0.20 15 6 0.00 -0.02 0.01 0.02 0.02 0.02 -0.04 -0.04 0.02 16 1 -0.04 -0.08 0.03 -0.20 -0.29 0.11 0.00 0.02 0.00 17 1 0.03 -0.01 -0.02 0.24 0.32 -0.11 0.08 0.14 -0.04 18 6 0.00 -0.02 -0.01 0.02 -0.02 0.02 -0.04 0.04 0.02 19 1 0.04 -0.08 -0.03 -0.20 0.29 0.11 0.00 -0.01 0.00 20 1 -0.02 -0.01 0.02 0.24 -0.32 -0.11 0.08 -0.14 -0.04 21 6 0.00 0.18 0.00 0.07 0.00 -0.09 0.07 0.00 -0.02 22 1 0.00 -0.56 0.00 0.06 0.00 -0.05 0.07 0.00 -0.12 23 1 0.00 0.18 0.00 0.15 0.00 -0.08 -0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2295 1115.5828 1144.4233 Red. masses -- 1.3593 1.3125 1.1291 Frc consts -- 0.9961 0.9624 0.8713 IR Inten -- 0.6848 0.9031 0.3583 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.04 -0.01 0.00 0.06 -0.01 -0.01 0.03 2 6 0.01 0.04 0.00 -0.05 -0.01 -0.01 -0.03 0.00 0.01 3 1 -0.16 -0.26 -0.13 -0.02 -0.07 -0.03 -0.04 -0.19 -0.07 4 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.01 5 6 0.00 -0.01 0.00 0.00 0.02 -0.03 0.00 0.02 -0.01 6 6 0.05 0.02 -0.04 0.00 -0.01 -0.05 0.01 -0.01 -0.03 7 1 0.00 0.03 0.37 0.04 -0.02 -0.40 -0.11 -0.02 -0.42 8 1 -0.01 -0.03 0.42 -0.04 -0.02 0.35 0.11 -0.02 0.42 9 1 0.05 0.36 -0.27 0.01 0.14 -0.11 0.01 0.17 -0.12 10 1 0.05 -0.34 -0.26 -0.02 0.19 0.14 -0.01 0.17 0.12 11 8 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 6 0.01 -0.04 0.01 0.04 0.00 0.01 0.04 0.00 -0.01 14 1 -0.16 0.25 -0.12 0.04 -0.10 0.04 0.04 -0.19 0.07 15 6 -0.04 -0.08 0.04 0.01 0.00 0.08 -0.03 0.00 -0.03 16 1 -0.09 -0.08 0.03 0.00 0.33 -0.07 -0.12 -0.32 0.08 17 1 0.06 0.04 -0.03 -0.12 -0.41 -0.01 0.10 0.27 -0.04 18 6 -0.04 0.08 0.03 -0.01 -0.01 -0.09 0.03 0.00 0.03 19 1 -0.09 0.13 0.04 0.01 0.31 0.06 0.12 -0.32 -0.08 20 1 0.08 -0.10 -0.03 0.11 -0.40 0.01 -0.10 0.27 0.04 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.05 0.00 23 1 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.2160 1155.9808 1183.9714 Red. masses -- 4.0567 1.7015 1.4836 Frc consts -- 3.1348 1.3396 1.2253 IR Inten -- 155.1443 6.1950 2.2724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.02 0.12 -0.02 0.00 -0.05 0.03 0.01 2 6 -0.19 0.08 0.05 -0.08 -0.06 -0.01 -0.02 0.02 0.01 3 1 0.15 0.35 0.16 -0.09 -0.03 0.01 0.08 0.03 0.02 4 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 5 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 6 6 0.03 -0.04 -0.02 0.12 0.02 0.00 -0.05 -0.03 0.01 7 1 -0.02 -0.05 -0.30 -0.19 0.04 0.24 -0.30 0.00 0.24 8 1 -0.01 0.05 -0.28 -0.19 -0.04 0.24 -0.30 0.00 0.24 9 1 0.03 0.23 -0.12 0.08 -0.31 0.22 -0.01 0.20 -0.15 10 1 0.03 -0.23 -0.12 0.08 0.31 0.22 -0.01 -0.20 -0.15 11 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 0.02 0.00 0.00 12 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 0.02 0.00 0.00 13 6 -0.18 -0.08 0.05 -0.08 0.06 -0.01 -0.02 -0.02 0.01 14 1 0.15 -0.36 0.16 -0.09 0.03 0.01 0.08 -0.03 0.02 15 6 0.00 -0.09 0.01 -0.06 -0.04 0.00 0.04 0.13 -0.01 16 1 -0.03 -0.11 0.02 0.27 0.35 -0.10 0.15 0.26 -0.06 17 1 0.08 0.03 -0.03 -0.04 0.02 0.03 0.21 0.34 -0.11 18 6 0.00 0.09 0.01 -0.06 0.04 0.00 0.04 -0.13 -0.01 19 1 -0.03 0.10 0.02 0.27 -0.35 -0.10 0.15 -0.26 -0.06 20 1 0.07 -0.02 -0.03 -0.04 -0.02 0.03 0.21 -0.34 -0.11 21 6 -0.19 0.00 0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 22 1 -0.13 0.00 0.13 0.03 0.00 -0.05 -0.01 0.00 0.00 23 1 0.13 0.00 0.03 0.06 0.00 -0.02 0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.8818 1214.0817 1216.3494 Red. masses -- 1.8941 1.6063 1.6130 Frc consts -- 1.5933 1.3950 1.4061 IR Inten -- 0.7865 9.8271 0.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 -0.01 0.02 0.03 0.06 -0.02 0.03 0.05 2 6 -0.02 -0.03 -0.02 -0.08 -0.05 -0.04 -0.06 -0.10 -0.08 3 1 -0.32 0.17 0.06 0.57 -0.08 -0.02 0.11 0.50 0.21 4 6 0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.04 5 6 -0.03 0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 6 6 -0.16 0.01 0.01 0.02 -0.03 0.06 0.02 0.03 -0.05 7 1 0.51 -0.01 -0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 8 1 -0.50 -0.01 0.18 0.16 0.03 -0.04 0.31 0.02 0.09 9 1 0.04 0.00 0.01 0.04 0.24 -0.18 0.00 -0.06 0.03 10 1 -0.04 0.00 -0.01 0.05 -0.24 -0.18 0.00 -0.06 -0.03 11 8 -0.01 0.03 0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 12 8 0.01 0.03 -0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 13 6 0.02 -0.03 0.02 -0.09 0.05 -0.04 0.06 -0.10 0.08 14 1 0.32 0.17 -0.06 0.57 0.08 -0.02 -0.11 0.50 -0.21 15 6 0.08 0.00 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 16 1 -0.08 -0.11 0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 17 1 0.08 0.02 -0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 18 6 -0.08 0.00 0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 19 1 0.08 -0.11 -0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 20 1 -0.08 0.02 0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 21 6 0.00 -0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 23 1 0.00 -0.14 0.00 0.05 0.00 -0.03 0.00 -0.27 0.00 40 41 42 A A A Frequencies -- 1232.1842 1234.2038 1265.9931 Red. masses -- 1.6094 1.8874 1.4281 Frc consts -- 1.4397 1.6939 1.3485 IR Inten -- 3.6822 3.3584 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.07 0.01 -0.05 -0.06 0.00 -0.01 -0.12 2 6 -0.08 0.00 -0.05 0.02 0.16 0.01 0.00 -0.01 0.02 3 1 0.50 -0.05 -0.03 0.42 -0.17 -0.11 0.26 0.04 0.04 4 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.05 0.02 5 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.05 -0.02 6 6 -0.07 0.00 -0.07 0.01 0.05 -0.06 0.00 -0.01 0.12 7 1 0.16 0.00 0.23 -0.21 0.03 -0.21 0.00 -0.02 -0.39 8 1 -0.16 0.01 -0.23 -0.21 -0.03 -0.21 0.01 -0.03 0.39 9 1 0.02 0.03 -0.04 -0.02 -0.22 0.17 -0.03 -0.34 0.27 10 1 -0.02 0.02 0.04 -0.02 0.22 0.17 0.03 -0.34 -0.27 11 8 0.04 -0.03 -0.05 -0.02 0.03 0.03 0.02 -0.01 -0.02 12 8 -0.04 -0.03 0.05 -0.02 -0.03 0.03 -0.02 -0.01 0.02 13 6 0.08 0.01 0.05 0.02 -0.16 0.01 0.00 -0.01 -0.02 14 1 -0.51 -0.05 0.03 0.42 0.17 -0.10 -0.26 0.04 -0.04 15 6 0.03 0.00 0.00 -0.02 -0.05 0.02 0.02 -0.01 -0.03 16 1 -0.12 -0.04 0.00 0.03 0.06 -0.01 0.02 0.08 -0.05 17 1 0.04 0.05 -0.01 0.15 0.18 -0.10 -0.07 0.01 0.12 18 6 -0.03 0.00 0.00 -0.02 0.05 0.02 -0.02 -0.01 0.03 19 1 0.12 -0.04 0.00 0.03 -0.06 -0.01 -0.01 0.08 0.05 20 1 -0.04 0.05 0.01 0.15 -0.17 -0.10 0.08 0.01 -0.13 21 6 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 22 1 0.00 0.31 0.00 -0.04 0.00 0.13 0.00 0.18 0.00 23 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 0.20 0.00 43 44 45 A A A Frequencies -- 1269.8113 1284.4728 1290.6368 Red. masses -- 1.6487 1.1253 1.1233 Frc consts -- 1.5663 1.0938 1.1025 IR Inten -- 9.2998 19.2423 3.6518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.07 -0.02 0.01 0.00 0.00 0.00 0.02 2 6 0.02 -0.07 0.02 -0.01 0.01 0.01 -0.02 -0.01 0.00 3 1 0.10 0.14 0.10 0.01 -0.01 0.00 -0.06 0.01 0.01 4 6 0.01 0.00 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 5 6 0.01 0.00 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 6 6 -0.10 0.01 -0.07 0.02 0.01 0.00 0.00 0.00 0.02 7 1 0.43 0.01 0.14 -0.01 0.01 0.02 0.02 0.00 -0.03 8 1 0.43 -0.01 0.14 0.01 0.01 -0.02 0.02 0.00 -0.03 9 1 -0.05 -0.09 0.08 0.00 0.10 -0.07 0.01 0.03 -0.03 10 1 -0.05 0.09 0.08 0.00 0.10 0.07 0.01 -0.03 -0.03 11 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 12 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 13 6 0.02 0.07 0.02 0.01 0.01 -0.01 -0.02 0.01 0.00 14 1 0.10 -0.14 0.10 -0.01 -0.01 0.00 -0.06 -0.01 0.01 15 6 0.00 -0.09 0.02 0.04 -0.03 -0.02 0.01 -0.01 -0.01 16 1 0.09 0.17 -0.06 -0.42 0.16 -0.14 -0.05 0.09 -0.05 17 1 0.25 0.30 -0.13 -0.18 0.17 0.42 -0.02 0.07 0.08 18 6 0.00 0.09 0.02 -0.04 -0.03 0.02 0.01 0.01 -0.01 19 1 0.09 -0.17 -0.06 0.42 0.16 0.14 -0.05 -0.09 -0.05 20 1 0.25 -0.30 -0.13 0.18 0.17 -0.42 -0.02 -0.07 0.08 21 6 0.01 0.00 0.00 0.00 0.03 0.00 0.06 0.00 -0.05 22 1 0.02 0.00 -0.04 0.00 -0.15 0.00 -0.12 0.00 0.65 23 1 0.02 0.00 0.00 0.00 -0.14 0.00 -0.70 0.00 0.10 46 47 48 A A A Frequencies -- 1293.3068 1293.8452 1296.2903 Red. masses -- 1.6067 1.1333 1.6164 Frc consts -- 1.5834 1.1178 1.6004 IR Inten -- 6.3722 22.8906 0.2705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.07 2 6 0.06 -0.04 -0.02 -0.01 -0.01 0.01 0.06 -0.02 -0.02 3 1 -0.08 0.15 0.07 0.03 0.05 0.03 -0.29 0.04 0.01 4 6 0.00 -0.05 -0.08 0.00 0.00 0.01 -0.01 0.03 0.07 5 6 0.00 -0.05 0.08 0.00 0.00 0.01 0.01 0.03 -0.07 6 6 0.02 0.02 0.04 0.00 -0.01 -0.03 0.01 0.00 -0.07 7 1 -0.14 0.02 0.00 0.00 0.00 0.08 0.04 0.01 0.04 8 1 0.14 0.02 0.00 0.00 0.00 0.08 -0.04 0.01 -0.04 9 1 0.01 0.26 -0.17 -0.01 -0.03 0.03 -0.01 -0.15 0.08 10 1 -0.01 0.26 0.17 -0.01 0.03 0.03 0.01 -0.15 -0.08 11 8 0.04 0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 12 8 -0.04 0.02 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 13 6 -0.06 -0.04 0.02 -0.01 0.01 0.01 -0.06 -0.02 0.02 14 1 0.08 0.15 -0.07 0.03 -0.05 0.03 0.29 0.04 -0.01 15 6 0.03 0.03 -0.02 -0.04 0.04 0.02 -0.04 -0.07 0.03 16 1 -0.07 -0.14 0.04 0.34 -0.28 0.17 -0.05 0.28 -0.11 17 1 -0.12 -0.18 0.07 0.13 -0.25 -0.39 0.13 0.34 0.05 18 6 -0.03 0.03 0.02 -0.04 -0.04 0.02 0.04 -0.07 -0.03 19 1 0.07 -0.14 -0.04 0.34 0.28 0.17 0.05 0.28 0.11 20 1 0.12 -0.18 -0.07 0.12 0.26 -0.39 -0.13 0.34 -0.04 21 6 0.00 -0.11 0.00 0.02 0.00 -0.01 0.00 -0.09 0.00 22 1 0.00 0.52 0.00 -0.03 0.00 0.16 0.00 0.38 0.00 23 1 0.00 0.47 0.00 -0.17 0.00 0.03 0.00 0.33 0.00 49 50 51 A A A Frequencies -- 1312.0401 1332.4956 1746.0578 Red. masses -- 1.7602 1.7878 8.3660 Frc consts -- 1.7853 1.8702 15.0275 IR Inten -- 19.8566 16.7225 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 2 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 3 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 4 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 5 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 6 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 7 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 8 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 9 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 10 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 11 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 14 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 15 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 16 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 17 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 18 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 19 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 20 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 21 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5790 2666.5890 2688.6388 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5443 4.5298 4.6514 IR Inten -- 22.5321 0.1319 66.7948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.03 0.06 15 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.06 16 1 0.00 0.00 0.00 -0.08 0.19 0.46 0.07 -0.19 -0.46 17 1 0.00 0.00 0.00 0.40 -0.18 0.24 -0.39 0.18 -0.23 18 6 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.06 19 1 0.00 0.00 0.00 0.08 0.19 -0.46 0.07 0.19 -0.46 20 1 0.00 0.00 0.00 -0.40 -0.18 -0.24 -0.39 -0.18 -0.23 21 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2695.7056 2702.3982 2705.3977 Red. masses -- 1.0673 1.0622 1.0487 Frc consts -- 4.5698 4.5704 4.5225 IR Inten -- 17.4349 70.9065 40.1105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.04 0.00 0.02 -0.04 0.00 0.01 -0.02 3 1 -0.03 -0.28 0.64 -0.02 -0.26 0.58 -0.01 -0.12 0.26 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 8 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.03 0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.02 14 1 0.03 -0.28 -0.65 -0.02 0.26 0.57 -0.01 0.12 0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 -0.01 0.01 0.03 0.00 0.00 0.01 17 1 -0.02 0.01 -0.01 0.04 -0.02 0.02 0.02 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 20 1 0.02 0.01 0.01 0.04 0.02 0.02 0.02 0.01 0.01 21 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 22 1 0.00 0.00 0.00 -0.35 0.00 -0.08 0.77 0.00 0.18 23 1 0.00 0.00 0.00 0.05 0.00 0.22 -0.10 0.00 -0.44 58 59 60 A A A Frequencies -- 2717.5099 2718.9664 2748.0562 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6447 4.6530 4.6805 IR Inten -- 97.7859 1.2834 27.2797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 7 1 0.01 0.71 -0.03 -0.01 -0.68 0.03 0.00 -0.04 0.00 8 1 -0.01 0.69 0.03 -0.01 0.70 0.03 0.00 -0.04 0.00 9 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 10 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.04 0.00 -0.04 -0.08 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 16 1 0.00 -0.01 -0.03 0.00 0.02 0.04 0.05 -0.17 -0.47 17 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.39 -0.17 0.27 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 19 1 0.00 -0.01 0.03 0.00 -0.02 0.05 -0.05 -0.17 0.46 20 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 -0.38 -0.17 -0.26 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7041 2765.9530 2778.5718 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8298 4.9337 IR Inten -- 55.9898 93.7758 73.7358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 5 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 8 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 9 1 0.00 0.02 0.03 -0.05 0.42 0.56 -0.05 0.42 0.56 10 1 0.00 -0.02 0.03 0.05 0.42 -0.56 -0.05 -0.42 0.56 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.17 0.45 0.00 0.00 0.00 0.00 -0.01 -0.02 17 1 -0.39 0.17 -0.26 0.00 0.00 0.00 0.02 -0.01 0.01 18 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 20 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.398621543.950681700.18319 X 0.99970 0.00000 -0.02439 Y 0.00000 1.00000 -0.00003 Z 0.02439 0.00003 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05094 Rotational constants (GHZ): 2.02689 1.16891 1.06150 Zero-point vibrational energy 485010.1 (Joules/Mol) 115.92020 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.99 266.03 322.46 343.67 456.90 (Kelvin) 507.15 540.89 657.91 759.23 847.72 894.38 992.61 1084.54 1132.38 1201.16 1285.61 1312.55 1330.37 1373.53 1389.35 1390.10 1422.25 1438.94 1488.73 1510.26 1527.86 1536.34 1556.09 1563.21 1595.33 1604.56 1605.07 1646.57 1647.71 1663.20 1703.47 1719.17 1746.79 1750.05 1772.84 1775.74 1821.48 1826.97 1848.07 1856.94 1860.78 1861.55 1865.07 1887.73 1917.16 2512.18 3827.97 3836.62 3868.35 3878.51 3888.14 3892.46 3909.89 3911.98 3953.84 3954.77 3979.58 3997.74 Zero-point correction= 0.184731 (Hartree/Particle) Thermal correction to Energy= 0.193001 Thermal correction to Enthalpy= 0.193945 Thermal correction to Gibbs Free Energy= 0.151860 Sum of electronic and zero-point Energies= 0.070673 Sum of electronic and thermal Energies= 0.078943 Sum of electronic and thermal Enthalpies= 0.079888 Sum of electronic and thermal Free Energies= 0.037803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.110 34.990 88.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.332 29.028 18.370 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141047D-69 -69.850635 -160.837032 Total V=0 0.131631D+16 15.119357 34.813606 Vib (Bot) 0.349609D-83 -83.456418 -192.165504 Vib (Bot) 1 0.202202D+01 0.305786 0.704099 Vib (Bot) 2 0.108439D+01 0.035185 0.081017 Vib (Bot) 3 0.881042D+00 -0.055003 -0.126650 Vib (Bot) 4 0.821319D+00 -0.085488 -0.196844 Vib (Bot) 5 0.592810D+00 -0.227084 -0.522881 Vib (Bot) 6 0.522575D+00 -0.281852 -0.648987 Vib (Bot) 7 0.482307D+00 -0.316676 -0.729174 Vib (Bot) 8 0.372799D+00 -0.428525 -0.986716 Vib (Bot) 9 0.303724D+00 -0.517521 -1.191636 Vib (Bot) 10 0.256244D+00 -0.591346 -1.361625 Vib (V=0) 0.326268D+02 1.513575 3.485134 Vib (V=0) 1 0.258293D+01 0.412112 0.948923 Vib (V=0) 2 0.169411D+01 0.228942 0.527158 Vib (V=0) 3 0.151303D+01 0.179848 0.414116 Vib (V=0) 4 0.146154D+01 0.164812 0.379493 Vib (V=0) 5 0.127552D+01 0.105686 0.243350 Vib (V=0) 6 0.122325D+01 0.087514 0.201508 Vib (V=0) 7 0.119471D+01 0.077262 0.177902 Vib (V=0) 8 0.112368D+01 0.050643 0.116611 Vib (V=0) 9 0.108502D+01 0.035438 0.081598 Vib (V=0) 10 0.106184D+01 0.026058 0.060001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547272D+06 5.738203 13.212701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028757 -0.000011939 0.000003089 2 6 0.000007275 -0.000025161 -0.000036210 3 1 -0.000003134 -0.000001770 -0.000010507 4 6 -0.000009455 0.000007056 -0.000011789 5 6 0.000003546 0.000008199 0.000011482 6 6 0.000002883 0.000035336 0.000020140 7 1 0.000005843 0.000010141 0.000002947 8 1 -0.000001203 -0.000003994 0.000005468 9 1 -0.000003818 0.000003699 -0.000001649 10 1 -0.000000966 0.000002327 -0.000000423 11 8 0.000023662 0.000035526 -0.000007803 12 8 0.000007152 0.000015862 -0.000015589 13 6 0.000020744 0.000005180 0.000031730 14 1 0.000011619 -0.000006414 0.000003560 15 6 -0.000006324 -0.000047145 0.000006641 16 1 -0.000012165 -0.000002962 -0.000000439 17 1 -0.000012354 0.000001167 0.000004306 18 6 -0.000006249 0.000011945 -0.000005254 19 1 0.000001900 -0.000008000 -0.000003242 20 1 0.000008746 -0.000000398 -0.000002510 21 6 -0.000005928 -0.000027156 0.000006323 22 1 -0.000004535 -0.000003660 0.000000034 23 1 0.000001518 0.000002161 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047145 RMS 0.000013948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055507 RMS 0.000008958 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00588 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07175 0.07190 0.07642 0.07918 0.08492 Eigenvalues --- 0.09001 0.09541 0.09740 0.09754 0.10038 Eigenvalues --- 0.14219 0.16118 0.18070 0.22173 0.23157 Eigenvalues --- 0.23587 0.24647 0.25108 0.25214 0.25389 Eigenvalues --- 0.25393 0.25538 0.25607 0.25891 0.26696 Eigenvalues --- 0.27422 0.28015 0.29404 0.30035 0.30074 Eigenvalues --- 0.30577 0.31556 0.33290 0.33943 0.34232 Eigenvalues --- 0.42121 0.46272 0.64209 Angle between quadratic step and forces= 73.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013396 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93538 -0.00003 0.00000 -0.00009 -0.00009 2.93529 R2 2.86177 -0.00002 0.00000 -0.00002 -0.00002 2.86175 R3 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R4 2.93747 0.00000 0.00000 0.00005 0.00005 2.93752 R5 2.09014 0.00000 0.00000 0.00001 0.00001 2.09015 R6 2.72893 -0.00001 0.00000 0.00000 0.00000 2.72893 R7 2.94572 -0.00005 0.00000 -0.00018 -0.00018 2.94554 R8 2.53481 0.00000 0.00000 0.00001 0.00001 2.53482 R9 2.86178 -0.00001 0.00000 -0.00003 -0.00003 2.86175 R10 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R11 2.03749 -0.00001 0.00000 -0.00002 -0.00002 2.03747 R12 2.09220 -0.00001 0.00000 -0.00001 -0.00001 2.09219 R13 2.93537 -0.00003 0.00000 -0.00007 -0.00007 2.93529 R14 2.93768 -0.00006 0.00000 -0.00016 -0.00016 2.93752 R15 2.72901 -0.00003 0.00000 -0.00008 -0.00008 2.72893 R16 2.72110 0.00000 0.00000 0.00002 0.00002 2.72112 R17 2.72106 0.00001 0.00000 0.00006 0.00006 2.72112 R18 2.09017 -0.00001 0.00000 -0.00002 -0.00002 2.09015 R19 2.08383 0.00001 0.00000 0.00005 0.00005 2.08388 R20 2.08717 -0.00001 0.00000 -0.00005 -0.00005 2.08711 R21 2.92254 -0.00001 0.00000 0.00001 0.00001 2.92255 R22 2.08393 -0.00001 0.00000 -0.00004 -0.00004 2.08388 R23 2.08708 0.00001 0.00000 0.00003 0.00003 2.08711 R24 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 R25 2.07687 0.00000 0.00000 -0.00001 -0.00001 2.07685 A1 1.90136 0.00000 0.00000 0.00001 0.00001 1.90137 A2 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92724 A3 1.85038 -0.00001 0.00000 0.00003 0.00003 1.85041 A4 1.95862 0.00000 0.00000 -0.00002 -0.00002 1.95860 A5 1.87237 0.00000 0.00000 -0.00007 -0.00007 1.87230 A6 1.94963 0.00000 0.00000 0.00005 0.00005 1.94969 A7 1.95553 0.00000 0.00000 0.00003 0.00003 1.95555 A8 1.94917 -0.00001 0.00000 -0.00001 -0.00001 1.94916 A9 1.91418 0.00001 0.00000 0.00005 0.00005 1.91422 A10 1.81333 0.00000 0.00000 0.00003 0.00003 1.81336 A11 1.99423 -0.00001 0.00000 -0.00010 -0.00010 1.99413 A12 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A13 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A14 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A15 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A16 2.00111 -0.00001 0.00000 -0.00003 -0.00003 2.00108 A17 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A18 2.20502 0.00001 0.00000 0.00003 0.00003 2.20505 A19 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A20 1.90135 0.00000 0.00000 0.00002 0.00002 1.90137 A21 1.87224 0.00001 0.00000 0.00006 0.00006 1.87230 A22 1.92722 0.00000 0.00000 0.00002 0.00002 1.92724 A23 1.94976 -0.00001 0.00000 -0.00007 -0.00007 1.94969 A24 1.85045 0.00000 0.00000 -0.00004 -0.00004 1.85041 A25 1.90013 0.00001 0.00000 0.00002 0.00002 1.90015 A26 1.90015 0.00000 0.00000 -0.00001 -0.00001 1.90015 A27 1.91422 0.00001 0.00000 0.00000 0.00000 1.91422 A28 1.83180 0.00000 0.00000 0.00003 0.00003 1.83183 A29 1.99412 0.00000 0.00000 0.00001 0.00001 1.99413 A30 1.94915 -0.00001 0.00000 0.00001 0.00001 1.94916 A31 1.95560 0.00000 0.00000 -0.00005 -0.00005 1.95555 A32 1.81336 0.00000 0.00000 0.00001 0.00001 1.81336 A33 1.92615 -0.00001 0.00000 -0.00011 -0.00011 1.92603 A34 1.90649 0.00000 0.00000 0.00006 0.00006 1.90655 A35 1.91810 0.00001 0.00000 0.00001 0.00001 1.91811 A36 1.85324 0.00000 0.00000 -0.00001 -0.00001 1.85323 A37 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A38 1.92449 0.00000 0.00000 0.00006 0.00006 1.92455 A39 1.91815 -0.00001 0.00000 -0.00004 -0.00004 1.91811 A40 1.92601 0.00000 0.00000 0.00002 0.00002 1.92603 A41 1.90655 0.00001 0.00000 0.00000 0.00000 1.90655 A42 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A43 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A44 1.85320 0.00000 0.00000 0.00003 0.00003 1.85323 A45 1.85490 -0.00003 0.00000 -0.00012 -0.00012 1.85478 A46 1.87265 0.00000 0.00000 0.00000 0.00000 1.87265 A47 1.91534 0.00001 0.00000 0.00002 0.00002 1.91536 A48 1.87260 0.00001 0.00000 0.00005 0.00005 1.87265 A49 1.91538 0.00000 0.00000 -0.00001 -0.00001 1.91536 A50 2.02501 0.00000 0.00000 0.00004 0.00004 2.02505 D1 3.11086 0.00000 0.00000 0.00011 0.00011 3.11097 D2 1.08470 0.00000 0.00000 0.00006 0.00006 1.08476 D3 -0.93844 0.00000 0.00000 0.00004 0.00004 -0.93841 D4 0.95240 0.00000 0.00000 0.00013 0.00013 0.95253 D5 -1.07376 0.00000 0.00000 0.00008 0.00008 -1.07368 D6 -3.09690 0.00000 0.00000 0.00006 0.00006 -3.09684 D7 -1.16232 0.00000 0.00000 0.00006 0.00006 -1.16226 D8 3.09471 0.00000 0.00000 0.00000 0.00000 3.09471 D9 1.07156 0.00000 0.00000 -0.00002 -0.00002 1.07155 D10 0.98940 0.00000 0.00000 -0.00001 -0.00001 0.98939 D11 -2.15206 0.00000 0.00000 -0.00002 -0.00002 -2.15208 D12 3.12910 0.00000 0.00000 -0.00002 -0.00002 3.12907 D13 -0.01236 0.00000 0.00000 -0.00004 -0.00004 -0.01240 D14 -1.00635 0.00000 0.00000 -0.00002 -0.00002 -1.00636 D15 2.13538 0.00000 0.00000 -0.00003 -0.00003 2.13535 D16 -1.07434 0.00001 0.00000 0.00023 0.00023 -1.07412 D17 1.06409 0.00000 0.00000 0.00021 0.00021 1.06430 D18 3.09522 0.00000 0.00000 0.00026 0.00026 3.09548 D19 0.95534 0.00000 0.00000 0.00022 0.00022 0.95556 D20 3.09377 0.00000 0.00000 0.00021 0.00021 3.09398 D21 -1.15829 0.00000 0.00000 0.00026 0.00026 -1.15802 D22 3.10862 0.00000 0.00000 0.00019 0.00019 3.10880 D23 -1.03614 0.00000 0.00000 0.00017 0.00017 -1.03596 D24 0.99499 0.00000 0.00000 0.00022 0.00022 0.99521 D25 -1.81319 0.00000 0.00000 0.00007 0.00007 -1.81312 D26 2.35889 0.00000 0.00000 0.00003 0.00003 2.35891 D27 0.25962 0.00001 0.00000 0.00012 0.00012 0.25975 D28 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D29 2.09626 0.00000 0.00000 -0.00003 -0.00003 2.09623 D30 -2.21222 0.00000 0.00000 0.00001 0.00001 -2.21221 D31 2.21226 0.00000 0.00000 -0.00005 -0.00005 2.21221 D32 -1.97471 0.00000 0.00000 -0.00003 -0.00003 -1.97474 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.09617 0.00000 0.00000 -0.00006 -0.00006 -2.09623 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 1.97475 0.00000 0.00000 -0.00001 -0.00001 1.97474 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 3.14150 0.00000 0.00000 -0.00004 -0.00004 3.14146 D39 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 -3.12908 0.00000 0.00000 0.00000 0.00000 -3.12907 D42 -0.98944 0.00000 0.00000 0.00005 0.00005 -0.98939 D43 1.00632 0.00001 0.00000 0.00005 0.00005 1.00636 D44 0.01241 0.00000 0.00000 -0.00001 -0.00001 0.01240 D45 2.15204 0.00000 0.00000 0.00004 0.00004 2.15208 D46 -2.13538 0.00000 0.00000 0.00003 0.00003 -2.13535 D47 0.93838 0.00000 0.00000 0.00003 0.00003 0.93841 D48 -1.08474 0.00000 0.00000 -0.00001 -0.00001 -1.08476 D49 -3.11098 0.00000 0.00000 0.00000 0.00000 -3.11097 D50 3.09678 0.00000 0.00000 0.00007 0.00007 3.09684 D51 1.07365 0.00000 0.00000 0.00003 0.00003 1.07368 D52 -0.95258 0.00000 0.00000 0.00004 0.00004 -0.95253 D53 -1.07151 -0.00001 0.00000 -0.00004 -0.00004 -1.07155 D54 -3.09463 -0.00001 0.00000 -0.00008 -0.00008 -3.09471 D55 1.16232 -0.00001 0.00000 -0.00006 -0.00006 1.16226 D56 -3.09423 0.00000 0.00000 0.00024 0.00024 -3.09398 D57 1.15774 0.00000 0.00000 0.00028 0.00028 1.15803 D58 -0.95572 0.00000 0.00000 0.00016 0.00016 -0.95556 D59 1.03573 0.00000 0.00000 0.00024 0.00024 1.03596 D60 -0.99549 0.00000 0.00000 0.00027 0.00027 -0.99521 D61 -3.10895 0.00000 0.00000 0.00015 0.00015 -3.10880 D62 -1.06458 0.00000 0.00000 0.00028 0.00028 -1.06430 D63 -3.09579 0.00000 0.00000 0.00032 0.00032 -3.09548 D64 1.07393 0.00000 0.00000 0.00019 0.00019 1.07412 D65 -0.25968 0.00000 0.00000 -0.00006 -0.00006 -0.25975 D66 1.81316 0.00000 0.00000 -0.00004 -0.00004 1.81312 D67 -2.35882 0.00000 0.00000 -0.00009 -0.00009 -2.35891 D68 0.42631 0.00000 0.00000 0.00011 0.00011 0.42642 D69 2.42531 0.00000 0.00000 0.00012 0.00012 2.42543 D70 -1.64363 0.00001 0.00000 0.00018 0.00018 -1.64345 D71 -0.42629 0.00000 0.00000 -0.00013 -0.00013 -0.42642 D72 -2.42532 0.00000 0.00000 -0.00010 -0.00010 -2.42543 D73 1.64362 0.00000 0.00000 -0.00018 -0.00018 1.64345 D74 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D75 -2.13323 0.00000 0.00000 -0.00027 -0.00027 -2.13351 D76 2.10305 0.00000 0.00000 -0.00030 -0.00030 2.10274 D77 2.13392 -0.00001 0.00000 -0.00041 -0.00041 2.13351 D78 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D79 -2.04649 0.00000 0.00000 -0.00045 -0.00045 -2.04694 D80 -2.10235 0.00000 0.00000 -0.00040 -0.00040 -2.10274 D81 2.04733 0.00000 0.00000 -0.00040 -0.00040 2.04694 D82 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.539660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1061 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4441 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5588 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5144 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0782 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0782 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1071 -DE/DX = 0.0 ! ! R13 R(6,13) 1.5533 -DE/DX = 0.0 ! ! R14 R(6,15) 1.5546 -DE/DX = -0.0001 ! ! R15 R(11,13) 1.4441 -DE/DX = 0.0 ! ! R16 R(11,21) 1.4399 -DE/DX = 0.0 ! ! R17 R(12,21) 1.4399 -DE/DX = 0.0 ! ! R18 R(13,14) 1.1061 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1027 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5465 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1028 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1044 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.9398 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.4231 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.0189 -DE/DX = 0.0 ! ! A4 A(5,1,8) 112.2209 -DE/DX = 0.0 ! ! A5 A(5,1,18) 107.2787 -DE/DX = 0.0 ! ! A6 A(8,1,18) 111.7058 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0435 -DE/DX = 0.0 ! ! A8 A(1,2,12) 111.6791 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.6743 -DE/DX = 0.0 ! ! A10 A(3,2,12) 103.8962 -DE/DX = 0.0 ! ! A11 A(3,2,13) 114.2607 -DE/DX = 0.0 ! ! A12 A(12,2,13) 104.9563 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.654 -DE/DX = 0.0 ! ! A14 A(5,4,10) 126.3393 -DE/DX = 0.0 ! ! A15 A(6,4,10) 119.0067 -DE/DX = 0.0 ! ! A16 A(1,5,4) 114.6552 -DE/DX = 0.0 ! ! A17 A(1,5,9) 119.0063 -DE/DX = 0.0 ! ! A18 A(4,5,9) 126.3385 -DE/DX = 0.0 ! ! A19 A(4,6,7) 112.2191 -DE/DX = 0.0 ! ! A20 A(4,6,13) 108.9393 -DE/DX = 0.0 ! ! A21 A(4,6,15) 107.2713 -DE/DX = 0.0 ! ! A22 A(7,6,13) 110.4215 -DE/DX = 0.0 ! ! A23 A(7,6,15) 111.7131 -DE/DX = 0.0 ! ! A24 A(13,6,15) 106.023 -DE/DX = 0.0 ! ! A25 A(13,11,21) 108.8692 -DE/DX = 0.0 ! ! A26 A(2,12,21) 108.8708 -DE/DX = 0.0 ! ! A27 A(2,13,6) 109.6769 -DE/DX = 0.0 ! ! A28 A(2,13,11) 104.9545 -DE/DX = 0.0 ! ! A29 A(2,13,14) 114.2544 -DE/DX = 0.0 ! ! A30 A(6,13,11) 111.6783 -DE/DX = 0.0 ! ! A31 A(6,13,14) 112.0478 -DE/DX = 0.0 ! ! A32 A(11,13,14) 103.8977 -DE/DX = 0.0 ! ! A33 A(6,15,16) 110.3601 -DE/DX = 0.0 ! ! A34 A(6,15,17) 109.2337 -DE/DX = 0.0 ! ! A35 A(6,15,18) 109.8991 -DE/DX = 0.0 ! ! A36 A(16,15,17) 106.1826 -DE/DX = 0.0 ! ! A37 A(16,15,18) 110.8296 -DE/DX = 0.0 ! ! A38 A(17,15,18) 110.2649 -DE/DX = 0.0 ! ! A39 A(1,18,15) 109.9019 -DE/DX = 0.0 ! ! A40 A(1,18,19) 110.3522 -DE/DX = 0.0 ! ! A41 A(1,18,20) 109.2375 -DE/DX = 0.0 ! ! A42 A(15,18,19) 110.829 -DE/DX = 0.0 ! ! A43 A(15,18,20) 110.269 -DE/DX = 0.0 ! ! A44 A(19,18,20) 106.1804 -DE/DX = 0.0 ! ! A45 A(11,21,12) 106.2779 -DE/DX = 0.0 ! ! A46 A(11,21,22) 107.2951 -DE/DX = 0.0 ! ! A47 A(11,21,23) 109.7409 -DE/DX = 0.0 ! ! A48 A(12,21,22) 107.2921 -DE/DX = 0.0 ! ! A49 A(12,21,23) 109.743 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0243 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.2392 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 62.1488 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -53.7688 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 54.5685 -DE/DX = 0.0 ! ! D5 D(8,1,2,12) -61.5219 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) -177.4395 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -66.5958 -DE/DX = 0.0 ! ! D8 D(18,1,2,12) 177.3137 -DE/DX = 0.0 ! ! D9 D(18,1,2,13) 61.3961 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 56.6886 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) -123.3038 -DE/DX = 0.0 ! ! D12 D(8,1,5,4) 179.2841 -DE/DX = 0.0 ! ! D13 D(8,1,5,9) -0.7083 -DE/DX = 0.0 ! ! D14 D(18,1,5,4) -57.6594 -DE/DX = 0.0 ! ! D15 D(18,1,5,9) 122.3482 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) -61.5554 -DE/DX = 0.0 ! ! D17 D(2,1,18,19) 60.9677 -DE/DX = 0.0 ! ! D18 D(2,1,18,20) 177.3428 -DE/DX = 0.0 ! ! D19 D(5,1,18,15) 54.7369 -DE/DX = 0.0 ! ! D20 D(5,1,18,19) 177.26 -DE/DX = 0.0 ! ! D21 D(5,1,18,20) -66.3649 -DE/DX = 0.0 ! ! D22 D(8,1,18,15) 178.1107 -DE/DX = 0.0 ! ! D23 D(8,1,18,19) -59.3662 -DE/DX = 0.0 ! ! D24 D(8,1,18,20) 57.0088 -DE/DX = 0.0 ! ! D25 D(1,2,12,21) -103.8881 -DE/DX = 0.0 ! ! D26 D(3,2,12,21) 135.1543 -DE/DX = 0.0 ! ! D27 D(13,2,12,21) 14.8754 -DE/DX = 0.0 ! ! D28 D(1,2,13,6) 0.0029 -DE/DX = 0.0 ! ! D29 D(1,2,13,11) 120.1067 -DE/DX = 0.0 ! ! D30 D(1,2,13,14) -126.7507 -DE/DX = 0.0 ! ! D31 D(3,2,13,6) 126.7534 -DE/DX = 0.0 ! ! D32 D(3,2,13,11) -113.1428 -DE/DX = 0.0 ! ! D33 D(3,2,13,14) -0.0002 -DE/DX = 0.0 ! ! D34 D(12,2,13,6) -120.1016 -DE/DX = 0.0 ! ! D35 D(12,2,13,11) 0.0023 -DE/DX = 0.0 ! ! D36 D(12,2,13,14) 113.1449 -DE/DX = 0.0 ! ! D37 D(6,4,5,1) 0.003 -DE/DX = 0.0 ! ! D38 D(6,4,5,9) 179.9948 -DE/DX = 0.0 ! ! D39 D(10,4,5,1) -179.9904 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 0.0013 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) -179.2829 -DE/DX = 0.0 ! ! D42 D(5,4,6,13) -56.6909 -DE/DX = 0.0 ! ! D43 D(5,4,6,15) 57.6578 -DE/DX = 0.0 ! ! D44 D(10,4,6,7) 0.711 -DE/DX = 0.0 ! ! D45 D(10,4,6,13) 123.303 -DE/DX = 0.0 ! ! D46 D(10,4,6,15) -122.3483 -DE/DX = 0.0 ! ! D47 D(4,6,13,2) 53.7652 -DE/DX = 0.0 ! ! D48 D(4,6,13,11) -62.1513 -DE/DX = 0.0 ! ! D49 D(4,6,13,14) -178.2457 -DE/DX = 0.0 ! ! D50 D(7,6,13,2) 177.4323 -DE/DX = 0.0 ! ! D51 D(7,6,13,11) 61.5158 -DE/DX = 0.0 ! ! D52 D(7,6,13,14) -54.5787 -DE/DX = 0.0 ! ! D53 D(15,6,13,2) -61.393 -DE/DX = 0.0 ! ! D54 D(15,6,13,11) -177.3095 -DE/DX = 0.0 ! ! D55 D(15,6,13,14) 66.596 -DE/DX = 0.0 ! ! D56 D(4,6,15,16) -177.2861 -DE/DX = 0.0 ! ! D57 D(4,6,15,17) 66.3338 -DE/DX = 0.0 ! ! D58 D(4,6,15,18) -54.7588 -DE/DX = 0.0 ! ! D59 D(7,6,15,16) 59.3428 -DE/DX = 0.0 ! ! D60 D(7,6,15,17) -57.0372 -DE/DX = 0.0 ! ! D61 D(7,6,15,18) -178.1299 -DE/DX = 0.0 ! ! D62 D(13,6,15,16) -60.9959 -DE/DX = 0.0 ! ! D63 D(13,6,15,17) -177.3759 -DE/DX = 0.0 ! ! D64 D(13,6,15,18) 61.5315 -DE/DX = 0.0 ! ! D65 D(21,11,13,2) -14.8788 -DE/DX = 0.0 ! ! D66 D(21,11,13,6) 103.8863 -DE/DX = 0.0 ! ! D67 D(21,11,13,14) -135.1504 -DE/DX = 0.0 ! ! D68 D(13,11,21,12) 24.4256 -DE/DX = 0.0 ! ! D69 D(13,11,21,22) 138.9601 -DE/DX = 0.0 ! ! D70 D(13,11,21,23) -94.1729 -DE/DX = 0.0 ! ! D71 D(2,12,21,11) -24.4243 -DE/DX = 0.0 ! ! D72 D(2,12,21,22) -138.9609 -DE/DX = 0.0 ! ! D73 D(2,12,21,23) 94.1728 -DE/DX = 0.0 ! ! D74 D(6,15,18,1) 0.0155 -DE/DX = 0.0 ! ! D75 D(6,15,18,19) -122.2252 -DE/DX = 0.0 ! ! D76 D(6,15,18,20) 120.4957 -DE/DX = 0.0 ! ! D77 D(16,15,18,1) 122.2646 -DE/DX = 0.0 ! ! D78 D(16,15,18,19) 0.0239 -DE/DX = 0.0 ! ! D79 D(16,15,18,20) -117.2551 -DE/DX = 0.0 ! ! D80 D(17,15,18,1) -120.4557 -DE/DX = 0.0 ! ! D81 D(17,15,18,19) 117.3036 -DE/DX = 0.0 ! ! D82 D(17,15,18,20) 0.0246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C9H12O2|XZ9215|22-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.6159364119,0.2237658882,-0.1639555855|C,-3 .1647950547,0.2712874884,-0.0561075664|H,-3.5307028309,1.2765400043,0. 2248538385|C,-1.7364076951,-1.6799397764,-1.6298235435|C,-1.1902425197 ,-1.1883303214,-0.5076497074|C,-2.6764947054,-0.7308540891,-2.34315960 69|H,-3.1133721385,-1.1811701662,-3.2553650205|H,-1.152082858,0.584214 8186,0.7744777947|H,-0.4992514086,-1.6992080828,0.1435293812|H,-1.5657 17857,-2.6591195505,-2.0476204242|O,-4.5905999435,-1.4276283748,-0.926 71965|O,-3.6524078852,-0.583241782,1.0009641327|C,-3.7994546303,-0.299 9539424,-1.3602459135|H,-4.5354241689,0.372301802,-1.8396382836|C,-1.8 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 17:08:03 2018.