Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14084. 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 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.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 -5.92141 -1.17886 0. H -6.99141 -1.17886 0. C -5.24614 -0.00388 0. H -5.7793 0.92382 0. C -3.67397 -0.08594 0.10725 H -3.3173 0.92287 0.10706 C -5.07333 -2.50197 0.09937 H -5.77026 -3.31387 0.09939 C -3.1928 -0.73009 -1.25726 H -2.3999 -0.16276 -1.6981 C -4.26887 -2.59741 -1.25742 H -4.45739 -3.51985 -1.76581 C -4.21338 -2.37312 1.15804 H -4.48197 -1.58997 1.83585 H -4.35707 -3.32098 1.63322 C -3.36114 -0.88391 1.15027 H -4.18267 -1.08754 1.80488 H -2.64889 -0.26426 1.6539 O -3.17498 -3.31947 -0.84725 O -2.35433 -1.87306 -1.0918 C -2.23541 -2.93941 -1.37614 H -1.2189 -2.9339 -1.0421 H -2.67868 -3.88762 -1.15408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,7) 1.5747 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.578 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 1.5838 estimate D2E/DX2 ! ! R8 R(5,16) 1.35 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.5802 estimate D2E/DX2 ! ! R11 R(7,13) 1.37 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 2.1552 estimate D2E/DX2 ! ! R14 R(9,20) 1.4272 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,19) 1.3734 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.7158 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,21) 1.1432 estimate D2E/DX2 ! ! R23 R(20,21) 1.11 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.5856 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.3953 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 116.8316 estimate D2E/DX2 ! ! A6 A(4,3,5) 122.7886 estimate D2E/DX2 ! ! A7 A(3,5,6) 106.4436 estimate D2E/DX2 ! ! A8 A(3,5,9) 105.3838 estimate D2E/DX2 ! ! A9 A(3,5,16) 108.3081 estimate D2E/DX2 ! ! A10 A(6,5,9) 106.3814 estimate D2E/DX2 ! ! A11 A(6,5,16) 118.6973 estimate D2E/DX2 ! ! A12 A(9,5,16) 110.7835 estimate D2E/DX2 ! ! A13 A(1,7,8) 106.6647 estimate D2E/DX2 ! ! A14 A(1,7,11) 105.7079 estimate D2E/DX2 ! ! A15 A(1,7,13) 107.9264 estimate D2E/DX2 ! ! A16 A(8,7,11) 106.6048 estimate D2E/DX2 ! ! A17 A(8,7,13) 118.6982 estimate D2E/DX2 ! ! A18 A(11,7,13) 110.4636 estimate D2E/DX2 ! ! A19 A(5,9,10) 111.373 estimate D2E/DX2 ! ! A20 A(5,9,11) 101.5818 estimate D2E/DX2 ! ! A21 A(5,9,20) 113.8491 estimate D2E/DX2 ! ! A22 A(10,9,11) 146.0333 estimate D2E/DX2 ! ! A23 A(10,9,20) 92.1225 estimate D2E/DX2 ! ! A24 A(11,9,20) 66.3876 estimate D2E/DX2 ! ! A25 A(7,11,9) 101.6415 estimate D2E/DX2 ! ! A26 A(7,11,12) 111.7355 estimate D2E/DX2 ! ! A27 A(7,11,19) 100.4164 estimate D2E/DX2 ! ! A28 A(9,11,12) 146.6108 estimate D2E/DX2 ! ! A29 A(9,11,19) 93.3146 estimate D2E/DX2 ! ! A30 A(12,11,19) 80.1534 estimate D2E/DX2 ! ! A31 A(7,13,14) 113.6275 estimate D2E/DX2 ! ! A32 A(7,13,15) 100.1115 estimate D2E/DX2 ! ! A33 A(7,13,16) 112.9487 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A35 A(14,13,16) 59.4896 estimate D2E/DX2 ! ! A36 A(15,13,16) 146.8834 estimate D2E/DX2 ! ! A37 A(5,16,13) 113.6667 estimate D2E/DX2 ! ! A38 A(5,16,17) 114.0319 estimate D2E/DX2 ! ! A39 A(5,16,18) 100.1133 estimate D2E/DX2 ! ! A40 A(13,16,17) 56.6813 estimate D2E/DX2 ! ! A41 A(13,16,18) 146.2129 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A43 A(11,19,21) 109.9778 estimate D2E/DX2 ! ! A44 A(9,20,21) 143.3809 estimate D2E/DX2 ! ! A45 A(19,21,20) 96.4775 estimate D2E/DX2 ! ! A46 A(19,21,22) 129.647 estimate D2E/DX2 ! ! A47 A(19,21,23) 43.0223 estimate D2E/DX2 ! ! A48 A(20,21,22) 90.9661 estimate D2E/DX2 ! ! A49 A(20,21,23) 138.9194 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 175.6315 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -175.9242 estimate D2E/DX2 ! ! D4 D(7,1,3,5) -0.2927 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 3.3995 estimate D2E/DX2 ! ! D6 D(2,1,7,11) 116.6066 estimate D2E/DX2 ! ! D7 D(2,1,7,13) -125.1846 estimate D2E/DX2 ! ! D8 D(3,1,7,8) 179.2054 estimate D2E/DX2 ! ! D9 D(3,1,7,11) -67.5875 estimate D2E/DX2 ! ! D10 D(3,1,7,13) 50.6213 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -179.1882 estimate D2E/DX2 ! ! D12 D(1,3,5,9) 68.0941 estimate D2E/DX2 ! ! D13 D(1,3,5,16) -50.5054 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -3.6784 estimate D2E/DX2 ! ! D15 D(4,3,5,9) -116.3961 estimate D2E/DX2 ! ! D16 D(4,3,5,16) 125.0044 estimate D2E/DX2 ! ! D17 D(3,5,9,10) 130.7476 estimate D2E/DX2 ! ! D18 D(3,5,9,11) -57.6314 estimate D2E/DX2 ! ! D19 D(3,5,9,20) -126.7494 estimate D2E/DX2 ! ! D20 D(6,5,9,10) 17.9863 estimate D2E/DX2 ! ! D21 D(6,5,9,11) -170.3928 estimate D2E/DX2 ! ! D22 D(6,5,9,20) 120.4893 estimate D2E/DX2 ! ! D23 D(16,5,9,10) -112.3223 estimate D2E/DX2 ! ! D24 D(16,5,9,11) 59.2986 estimate D2E/DX2 ! ! D25 D(16,5,9,20) -9.8193 estimate D2E/DX2 ! ! D26 D(3,5,16,13) 48.5571 estimate D2E/DX2 ! ! D27 D(3,5,16,17) -13.9764 estimate D2E/DX2 ! ! D28 D(3,5,16,18) -130.7369 estimate D2E/DX2 ! ! D29 D(6,5,16,13) 169.9594 estimate D2E/DX2 ! ! D30 D(6,5,16,17) 107.4259 estimate D2E/DX2 ! ! D31 D(6,5,16,18) -9.3346 estimate D2E/DX2 ! ! D32 D(9,5,16,13) -66.5591 estimate D2E/DX2 ! ! D33 D(9,5,16,17) -129.0926 estimate D2E/DX2 ! ! D34 D(9,5,16,18) 114.1469 estimate D2E/DX2 ! ! D35 D(1,7,11,9) 56.9851 estimate D2E/DX2 ! ! D36 D(1,7,11,12) -123.937 estimate D2E/DX2 ! ! D37 D(1,7,11,19) 152.6031 estimate D2E/DX2 ! ! D38 D(8,7,11,9) 170.2339 estimate D2E/DX2 ! ! D39 D(8,7,11,12) -10.6882 estimate D2E/DX2 ! ! D40 D(8,7,11,19) -94.1481 estimate D2E/DX2 ! ! D41 D(13,7,11,9) -59.5163 estimate D2E/DX2 ! ! D42 D(13,7,11,12) 119.5617 estimate D2E/DX2 ! ! D43 D(13,7,11,19) 36.1018 estimate D2E/DX2 ! ! D44 D(1,7,13,14) 17.0133 estimate D2E/DX2 ! ! D45 D(1,7,13,15) 133.6023 estimate D2E/DX2 ! ! D46 D(1,7,13,16) -48.3699 estimate D2E/DX2 ! ! D47 D(8,7,13,14) -104.3666 estimate D2E/DX2 ! ! D48 D(8,7,13,15) 12.2224 estimate D2E/DX2 ! ! D49 D(8,7,13,16) -169.7498 estimate D2E/DX2 ! ! D50 D(11,7,13,14) 132.1279 estimate D2E/DX2 ! ! D51 D(11,7,13,15) -111.2831 estimate D2E/DX2 ! ! D52 D(11,7,13,16) 66.7447 estimate D2E/DX2 ! ! D53 D(5,9,11,7) 0.3354 estimate D2E/DX2 ! ! D54 D(5,9,11,12) -178.1081 estimate D2E/DX2 ! ! D55 D(5,9,11,19) -101.0168 estimate D2E/DX2 ! ! D56 D(10,9,11,7) 166.2788 estimate D2E/DX2 ! ! D57 D(10,9,11,12) -12.1647 estimate D2E/DX2 ! ! D58 D(10,9,11,19) 64.9266 estimate D2E/DX2 ! ! D59 D(20,9,11,7) 111.4882 estimate D2E/DX2 ! ! D60 D(20,9,11,12) -66.9553 estimate D2E/DX2 ! ! D61 D(20,9,11,19) 10.136 estimate D2E/DX2 ! ! D62 D(5,9,20,21) 125.8413 estimate D2E/DX2 ! ! D63 D(10,9,20,21) -119.6319 estimate D2E/DX2 ! ! D64 D(11,9,20,21) 33.1867 estimate D2E/DX2 ! ! D65 D(7,11,19,21) -142.5437 estimate D2E/DX2 ! ! D66 D(9,11,19,21) -40.0602 estimate D2E/DX2 ! ! D67 D(12,11,19,21) 106.9537 estimate D2E/DX2 ! ! D68 D(7,13,16,5) -0.0516 estimate D2E/DX2 ! ! D69 D(7,13,16,17) 104.0715 estimate D2E/DX2 ! ! D70 D(7,13,16,18) 178.6985 estimate D2E/DX2 ! ! D71 D(14,13,16,5) -104.8648 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.7418 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 73.8853 estimate D2E/DX2 ! ! D74 D(15,13,16,5) 176.393 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -79.4839 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -4.8568 estimate D2E/DX2 ! ! D77 D(11,19,21,20) 53.7301 estimate D2E/DX2 ! ! D78 D(11,19,21,22) 150.3984 estimate D2E/DX2 ! ! D79 D(11,19,21,23) -134.2824 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -64.6753 estimate D2E/DX2 ! ! D81 D(9,20,21,22) 165.2219 estimate D2E/DX2 ! ! D82 D(9,20,21,23) -72.9967 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 -5.921409 -1.178862 0.000000 2 1 0 -6.991409 -1.178862 0.000000 3 6 0 -5.246135 -0.003884 0.000000 4 1 0 -5.779299 0.923820 0.000000 5 6 0 -3.673967 -0.085940 0.107254 6 1 0 -3.317300 0.922866 0.107059 7 6 0 -5.073332 -2.501968 0.099372 8 1 0 -5.770260 -3.313875 0.099394 9 6 0 -3.192801 -0.730091 -1.257264 10 1 0 -2.399896 -0.162757 -1.698096 11 6 0 -4.268871 -2.597409 -1.257421 12 1 0 -4.457392 -3.519852 -1.765811 13 6 0 -4.213376 -2.373116 1.158037 14 1 0 -4.481967 -1.589967 1.835855 15 1 0 -4.357069 -3.320981 1.633224 16 6 0 -3.361137 -0.883908 1.150271 17 1 0 -4.182669 -1.087543 1.804883 18 1 0 -2.648890 -0.264261 1.653901 19 8 0 -3.174977 -3.319465 -0.847249 20 8 0 -2.354328 -1.873058 -1.091799 21 6 0 -2.235411 -2.939412 -1.376138 22 1 0 -1.218904 -2.933904 -1.042097 23 1 0 -2.678683 -3.887619 -1.154076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 2.501396 3.494483 1.577958 2.337422 0.000000 6 H 3.348149 4.234123 2.142599 2.464325 1.070000 7 C 1.574713 2.332275 2.506025 3.499185 2.792039 8 H 2.142663 2.461578 3.352704 4.238870 3.848905 9 C 3.037665 4.026354 2.514810 3.317545 1.583780 10 H 4.039438 4.999800 3.318109 3.935041 2.210983 11 C 2.514810 3.317469 3.043439 4.032562 2.919542 12 H 3.277449 3.875509 4.012758 4.961023 3.989220 13 C 2.384255 3.238018 2.832119 3.829223 2.574156 14 H 2.368832 3.136347 2.543615 3.372323 2.429614 15 H 3.115005 3.767737 3.802761 4.765343 3.641525 16 C 2.822254 3.819555 2.377138 3.230869 1.350000 17 H 2.507820 3.339905 2.358575 3.138855 2.035665 18 H 3.779056 4.735964 3.090124 3.734486 1.864054 19 O 3.583699 4.457036 4.000075 5.050326 3.408189 20 O 3.794470 4.814194 3.612255 4.554666 2.524473 21 C 4.310438 5.254790 4.424425 5.420098 3.523095 22 H 5.126373 6.122741 5.088180 6.063432 3.931824 23 H 4.380015 5.221960 4.796571 5.839149 4.127264 6 7 8 9 10 6 H 0.000000 7 C 3.848792 0.000000 8 H 4.895614 1.070000 0.000000 9 C 2.146891 2.918288 3.893553 0.000000 10 H 2.297562 3.981214 4.951754 1.070000 0.000000 11 C 3.893537 1.580238 2.146728 2.155181 3.100773 12 H 4.954310 2.212323 2.290205 3.104927 3.938014 13 C 3.573653 1.370000 2.104671 3.094314 4.041273 14 H 3.264891 2.048617 2.765294 3.459584 4.342898 15 H 4.628233 1.880563 2.085615 4.052549 4.990251 16 C 2.086779 2.579559 3.579519 2.418310 3.091479 17 H 2.770057 2.388022 3.222684 3.237955 4.037868 18 H 2.061253 3.647166 4.632449 2.997953 3.362765 19 O 4.350670 2.273355 2.762545 2.621696 3.359985 20 O 3.190888 3.034370 3.894032 1.427162 1.815159 21 C 4.276394 3.228356 3.848711 2.410773 2.800093 22 H 4.538557 4.043036 4.707677 2.966371 3.082910 23 H 5.013887 3.037351 3.384999 3.200773 3.774689 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.426484 3.150148 0.000000 14 H 3.260170 4.086203 1.070000 0.000000 15 H 2.981135 3.406325 1.070000 1.747303 0.000000 16 C 3.091448 4.080871 1.715842 1.491578 2.676649 17 H 3.415382 4.329140 1.439462 0.585636 2.246804 18 H 4.067397 5.056083 2.672221 2.269532 3.501691 19 O 1.373393 1.590125 2.448473 3.449410 2.747743 20 O 2.053678 2.754832 2.961060 3.630172 3.678751 21 C 2.065434 2.329368 3.264212 4.145469 3.701796 22 H 3.076019 3.369703 3.757916 4.553719 4.141890 23 H 2.050371 1.916580 3.161466 4.179799 3.302590 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.747303 0.000000 19 O 3.155421 3.609810 3.983314 0.000000 20 O 2.649332 3.514347 3.195914 1.680882 0.000000 21 C 3.446027 4.164148 4.063070 1.143219 1.110000 22 H 3.687564 4.505358 4.054660 2.003209 1.554687 23 H 3.846822 4.342562 4.584141 0.814402 2.041456 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 -1.814940 -0.911632 -0.728969 2 1 0 -2.522171 -1.580175 -1.173688 3 6 0 -2.076491 0.417402 -0.686235 4 1 0 -2.987803 0.800495 -1.095688 5 6 0 -1.035895 1.323853 0.078917 6 1 0 -1.407835 2.325552 0.022704 7 6 0 -0.501725 -1.414809 -0.020450 8 1 0 -0.473233 -2.477073 -0.145683 9 6 0 0.280696 1.286229 -0.800591 10 1 0 0.660205 2.271023 -0.976811 11 6 0 0.694518 -0.827715 -0.869848 12 1 0 1.353104 -1.598401 -1.212205 13 6 0 -0.484597 -0.901420 1.249605 14 1 0 -1.437198 -0.543628 1.580414 15 1 0 -0.221113 -1.778368 1.803173 16 6 0 -0.815020 0.781684 1.295373 17 1 0 -1.528211 0.034873 1.575608 18 1 0 -0.942889 1.646385 1.912498 19 8 0 1.669046 -0.749501 0.094717 20 8 0 1.449466 0.908421 -0.073935 21 6 0 2.297718 0.192606 -0.060704 22 1 0 2.816826 0.793043 0.656863 23 1 0 2.476644 -0.842282 0.143973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1015164 1.2923931 1.0972007 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 400.1818623963 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=911009. 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) = 1.20555336421 A.U. after 22 cycles NFock= 21 Conv=0.36D-08 -V/T= 1.0313 ********************************************************************** 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 -- -1.50208 -1.23721 -1.22636 -1.04884 -1.01765 Alpha occ. eigenvalues -- -0.96166 -0.88703 -0.85296 -0.77781 -0.75527 Alpha occ. eigenvalues -- -0.74224 -0.67225 -0.65878 -0.62165 -0.60602 Alpha occ. eigenvalues -- -0.58905 -0.52280 -0.51939 -0.51820 -0.49454 Alpha occ. eigenvalues -- -0.47263 -0.44638 -0.43621 -0.43014 -0.38698 Alpha occ. eigenvalues -- -0.38065 -0.35583 -0.31736 -0.31234 -0.24336 Alpha virt. eigenvalues -- -0.00061 0.04167 0.06612 0.08708 0.10638 Alpha virt. eigenvalues -- 0.11464 0.14091 0.14517 0.15031 0.15302 Alpha virt. eigenvalues -- 0.16495 0.18732 0.19522 0.20372 0.21287 Alpha virt. eigenvalues -- 0.21598 0.21802 0.22157 0.22753 0.22979 Alpha virt. eigenvalues -- 0.23306 0.24083 0.24112 0.24255 0.25761 Alpha virt. eigenvalues -- 0.27714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163868 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867520 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208565 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862831 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.093900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871215 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.137791 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877551 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.745820 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898585 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.021944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902665 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.394195 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.759170 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821727 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.493152 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.726237 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813682 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.296266 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.405119 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.163735 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.809814 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.664648 Mulliken charges: 1 1 C -0.163868 2 H 0.132480 3 C -0.208565 4 H 0.137169 5 C -0.093900 6 H 0.128785 7 C -0.137791 8 H 0.122449 9 C 0.254180 10 H 0.101415 11 C -0.021944 12 H 0.097335 13 C -0.394195 14 H 0.240830 15 H 0.178273 16 C -0.493152 17 H 0.273763 18 H 0.186318 19 O -0.296266 20 O -0.405119 21 C -0.163735 22 H 0.190186 23 H 0.335352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031388 3 C -0.071396 5 C 0.034884 7 C -0.015341 9 C 0.355595 11 C 0.075391 13 C 0.024908 16 C -0.033070 19 O 0.039086 20 O -0.405119 21 C 0.026450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8774 Y= -0.9471 Z= 2.3091 Tot= 3.1230 N-N= 4.001818623963D+02 E-N=-7.194216456354D+02 KE=-3.854357512540D+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 0.022200829 0.010357127 -0.004366047 2 1 -0.003665475 -0.009817055 -0.002632630 3 6 0.001616322 -0.024961318 -0.004394020 4 1 0.007116118 0.007514867 -0.002356099 5 6 -0.085328467 0.045741607 -0.176105998 6 1 0.011845869 0.023011120 0.002605847 7 6 -0.091601958 0.051402690 -0.149623569 8 1 -0.014288740 -0.020370396 0.006148382 9 6 0.032620694 -0.065965314 0.039094155 10 1 -0.015560134 0.026539727 -0.031244053 11 6 -0.135661112 0.028634780 0.016443758 12 1 -0.067502125 0.005718808 -0.058715628 13 6 0.070544336 -0.084224798 0.025841533 14 1 -0.323793488 -0.391503814 0.123254587 15 1 0.048980945 -0.016056060 0.022545575 16 6 0.116254277 -0.029777711 0.037890048 17 1 0.182763291 0.469797241 0.078104643 18 1 0.039326623 -0.033731063 0.025255133 19 8 -0.404594309 -0.227329778 0.335832977 20 8 0.046899431 0.619358717 0.059430923 21 6 0.493607157 0.006717628 -0.331206470 22 1 0.071723506 -0.053398403 0.016681899 23 1 -0.003503590 -0.337658603 -0.028484943 ------------------------------------------------------------------- Cartesian Forces: Max 0.619358717 RMS 0.164872098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.542448423 RMS 0.104152416 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 --- 0.00657 0.00811 0.00855 0.01164 0.01351 Eigenvalues --- 0.01384 0.01622 0.01930 0.02191 0.03238 Eigenvalues --- 0.04074 0.04258 0.04938 0.05056 0.05239 Eigenvalues --- 0.05416 0.05943 0.06143 0.06219 0.07016 Eigenvalues --- 0.07684 0.07937 0.08247 0.08760 0.09452 Eigenvalues --- 0.10182 0.11084 0.11903 0.12275 0.12751 Eigenvalues --- 0.13363 0.15731 0.15810 0.15949 0.15963 Eigenvalues --- 0.15995 0.16178 0.17251 0.17774 0.18160 Eigenvalues --- 0.22942 0.24206 0.24463 0.25036 0.35973 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.44967 0.46700 0.47353 Eigenvalues --- 0.52153 1.19014 1.42043 RFO step: Lambda=-1.11027903D+00 EMin= 6.56801803D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04170390 RMS(Int)= 0.00104720 Iteration 2 RMS(Cart)= 0.00096321 RMS(Int)= 0.00017463 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00017462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00367 0.00000 0.00099 0.00099 2.02299 R2 2.56096 0.04861 0.00000 0.01419 0.01402 2.57498 R3 2.97578 0.00657 0.00000 0.00331 0.00324 2.97902 R4 2.02201 0.00297 0.00000 0.00080 0.00080 2.02281 R5 2.98191 0.01950 0.00000 0.00700 0.00691 2.98882 R6 2.02201 0.02564 0.00000 0.00689 0.00689 2.02890 R7 2.99291 -0.00519 0.00000 -0.00291 -0.00299 2.98992 R8 2.55113 0.16779 0.00000 0.03978 0.04001 2.59114 R9 2.02201 0.02476 0.00000 0.00666 0.00666 2.02866 R10 2.98622 -0.01718 0.00000 -0.00426 -0.00432 2.98190 R11 2.58892 0.15257 0.00000 0.03709 0.03723 2.62616 R12 2.02201 0.01541 0.00000 0.00414 0.00414 2.02615 R13 4.07270 0.14879 0.00000 0.02444 0.02416 4.09686 R14 2.69694 -0.06757 0.00000 -0.01144 -0.01144 2.68550 R15 2.02201 0.03486 0.00000 0.00937 0.00937 2.03138 R16 2.59534 0.16967 0.00000 0.04187 0.04183 2.63717 R17 2.02201 -0.12719 0.00000 -0.03419 -0.03419 1.98782 R18 2.02201 0.01766 0.00000 0.00475 0.00475 2.02675 R19 3.24247 0.52425 0.00000 0.16134 0.16184 3.40431 R20 2.02201 -0.18195 0.00000 -0.04891 -0.04891 1.97310 R21 2.02201 0.01853 0.00000 0.00498 0.00498 2.02699 R22 2.16037 0.54245 0.00000 0.09521 0.09520 2.25557 R23 2.09760 0.45399 0.00000 0.07233 0.07227 2.16987 R24 2.02201 0.07307 0.00000 0.01964 0.01964 2.04165 R25 2.02201 0.29476 0.00000 0.07923 0.07923 2.10124 A1 2.09241 -0.00072 0.00000 0.00049 0.00050 2.09291 A2 2.13952 -0.02453 0.00000 -0.00684 -0.00683 2.13269 A3 2.04894 0.02824 0.00000 0.00732 0.00720 2.05613 A4 2.09836 -0.00787 0.00000 -0.00156 -0.00154 2.09681 A5 2.03910 0.04208 0.00000 0.01138 0.01123 2.05033 A6 2.14307 -0.03101 0.00000 -0.00878 -0.00876 2.13430 A7 1.85779 0.03476 0.00000 0.01210 0.01200 1.86979 A8 1.83929 -0.02159 0.00000 -0.00826 -0.00806 1.83123 A9 1.89033 -0.01401 0.00000 -0.00389 -0.00404 1.88630 A10 1.85671 -0.05118 0.00000 -0.01483 -0.01491 1.84180 A11 2.07166 -0.03787 0.00000 -0.01281 -0.01258 2.05908 A12 1.93354 0.08887 0.00000 0.02730 0.02733 1.96087 A13 1.86165 0.03722 0.00000 0.01307 0.01299 1.87464 A14 1.84495 -0.04350 0.00000 -0.01392 -0.01372 1.83123 A15 1.88367 0.00073 0.00000 -0.00019 -0.00037 1.88330 A16 1.86060 -0.03279 0.00000 -0.00986 -0.00998 1.85063 A17 2.07167 -0.04652 0.00000 -0.01521 -0.01499 2.05669 A18 1.92795 0.08183 0.00000 0.02525 0.02537 1.95332 A19 1.94383 -0.02317 0.00000 -0.00639 -0.00637 1.93746 A20 1.77294 -0.00434 0.00000 0.00236 0.00226 1.77520 A21 1.98704 0.00958 0.00000 0.00320 0.00292 1.98996 A22 2.54876 0.03658 0.00000 0.00669 0.00663 2.55540 A23 1.60784 -0.06901 0.00000 -0.01391 -0.01388 1.59396 A24 1.15868 0.12227 0.00000 0.02670 0.02658 1.18526 A25 1.77398 0.03949 0.00000 0.01320 0.01310 1.78708 A26 1.95015 -0.02567 0.00000 -0.00623 -0.00623 1.94392 A27 1.75260 -0.02426 0.00000 -0.00176 -0.00177 1.75082 A28 2.55884 -0.01312 0.00000 -0.00676 -0.00671 2.55213 A29 1.62865 0.05447 0.00000 0.00552 0.00539 1.63404 A30 1.39894 -0.01897 0.00000 0.00115 0.00124 1.40018 A31 1.98317 -0.11462 0.00000 -0.03642 -0.03626 1.94692 A32 1.74727 0.05379 0.00000 0.01575 0.01549 1.76277 A33 1.97133 -0.08528 0.00000 -0.02602 -0.02587 1.94546 A34 1.91063 -0.16063 0.00000 -0.05346 -0.05406 1.85657 A35 1.03829 0.25320 0.00000 0.08527 0.08528 1.12357 A36 2.56360 0.02999 0.00000 0.00968 0.00969 2.57329 A37 1.98386 -0.08588 0.00000 -0.02619 -0.02598 1.95788 A38 1.99023 -0.10854 0.00000 -0.03498 -0.03473 1.95550 A39 1.74731 0.05220 0.00000 0.01526 0.01499 1.76230 A40 0.98927 0.23222 0.00000 0.07855 0.07852 1.06780 A41 2.55190 0.03420 0.00000 0.01113 0.01111 2.56301 A42 1.91063 -0.14243 0.00000 -0.04755 -0.04808 1.86255 A43 1.91947 -0.04421 0.00000 -0.00611 -0.00615 1.91332 A44 2.50247 -0.05357 0.00000 -0.01157 -0.01145 2.49102 A45 1.68385 -0.07810 0.00000 -0.00928 -0.00925 1.67460 A46 2.26277 0.03419 0.00000 0.00893 0.00901 2.27177 A47 0.75088 0.18879 0.00000 0.05160 0.05150 0.80238 A48 1.58766 0.06833 0.00000 0.01420 0.01396 1.60161 A49 2.42460 0.11472 0.00000 0.04341 0.04335 2.46795 A50 1.91063 -0.08007 0.00000 -0.02402 -0.02447 1.88617 D1 0.00000 0.00339 0.00000 0.00084 0.00085 0.00085 D2 3.06535 0.04779 0.00000 0.01523 0.01526 3.08061 D3 -3.07046 -0.04147 0.00000 -0.01369 -0.01371 -3.08416 D4 -0.00511 0.00293 0.00000 0.00070 0.00071 -0.00440 D5 0.05933 0.01721 0.00000 0.00509 0.00519 0.06453 D6 2.03517 -0.02310 0.00000 -0.00659 -0.00668 2.02849 D7 -2.18488 0.04972 0.00000 0.01541 0.01543 -2.16946 D8 3.12772 0.06450 0.00000 0.02039 0.02044 -3.13502 D9 -1.17962 0.02418 0.00000 0.00871 0.00856 -1.17106 D10 0.88351 0.09700 0.00000 0.03071 0.03067 0.91418 D11 -3.12742 -0.06370 0.00000 -0.02035 -0.02037 3.13539 D12 1.18847 -0.01140 0.00000 -0.00518 -0.00508 1.18339 D13 -0.88149 -0.09649 0.00000 -0.03067 -0.03061 -0.91209 D14 -0.06420 -0.01685 0.00000 -0.00518 -0.00526 -0.06946 D15 -2.03149 0.03545 0.00000 0.00999 0.01004 -2.02146 D16 2.18174 -0.04964 0.00000 -0.01550 -0.01549 2.16625 D17 2.28198 0.00379 0.00000 0.00084 0.00082 2.28280 D18 -1.00586 0.04573 0.00000 0.01259 0.01239 -0.99347 D19 -2.21219 -0.08687 0.00000 -0.01773 -0.01780 -2.23000 D20 0.31392 -0.00434 0.00000 -0.00293 -0.00301 0.31091 D21 -2.97391 0.03760 0.00000 0.00883 0.00855 -2.96536 D22 2.10293 -0.09500 0.00000 -0.02149 -0.02163 2.08130 D23 -1.96039 0.01960 0.00000 0.00526 0.00516 -1.95524 D24 1.03496 0.06153 0.00000 0.01702 0.01672 1.05168 D25 -0.17138 -0.07106 0.00000 -0.01331 -0.01347 -0.18485 D26 0.84748 0.02723 0.00000 0.01001 0.00974 0.85722 D27 -0.24393 -0.18217 0.00000 -0.06205 -0.06186 -0.30579 D28 -2.28179 0.00041 0.00000 -0.00035 -0.00042 -2.28221 D29 2.96635 0.03498 0.00000 0.01381 0.01349 2.97984 D30 1.87494 -0.17442 0.00000 -0.05826 -0.05811 1.81682 D31 -0.16292 0.00816 0.00000 0.00345 0.00332 -0.15960 D32 -1.16168 0.01288 0.00000 0.00732 0.00686 -1.15482 D33 -2.25309 -0.19652 0.00000 -0.06475 -0.06474 -2.31783 D34 1.99224 -0.01394 0.00000 -0.00304 -0.00331 1.98893 D35 0.99458 -0.02188 0.00000 -0.00621 -0.00605 0.98853 D36 -2.16311 0.00408 0.00000 0.00156 0.00167 -2.16144 D37 2.66343 0.03747 0.00000 0.00185 0.00185 2.66528 D38 2.97114 -0.01342 0.00000 -0.00192 -0.00167 2.96947 D39 -0.18654 0.01254 0.00000 0.00585 0.00605 -0.18050 D40 -1.64319 0.04593 0.00000 0.00613 0.00623 -1.63696 D41 -1.03875 -0.03945 0.00000 -0.01086 -0.01048 -1.04924 D42 2.08675 -0.01349 0.00000 -0.00309 -0.00277 2.08398 D43 0.63009 0.01990 0.00000 -0.00280 -0.00258 0.62751 D44 0.29694 0.20089 0.00000 0.06785 0.06758 0.36452 D45 2.33180 -0.00371 0.00000 -0.00077 -0.00071 2.33109 D46 -0.84421 -0.02862 0.00000 -0.01079 -0.01053 -0.85475 D47 -1.82154 0.18339 0.00000 0.06129 0.06114 -1.76041 D48 0.21332 -0.02122 0.00000 -0.00733 -0.00716 0.20616 D49 -2.96269 -0.04613 0.00000 -0.01736 -0.01698 -2.97967 D50 2.30607 0.19298 0.00000 0.06458 0.06455 2.37062 D51 -1.94226 -0.01163 0.00000 -0.00404 -0.00375 -1.94600 D52 1.16492 -0.03654 0.00000 -0.01407 -0.01356 1.15135 D53 0.00585 -0.01375 0.00000 -0.00353 -0.00351 0.00235 D54 -3.10857 -0.05785 0.00000 -0.01685 -0.01664 -3.12522 D55 -1.76308 -0.00491 0.00000 -0.00427 -0.00429 -1.76737 D56 2.90211 0.04167 0.00000 0.01335 0.01326 2.91537 D57 -0.21231 -0.00243 0.00000 0.00002 0.00012 -0.21219 D58 1.13318 0.05051 0.00000 0.01261 0.01247 1.14566 D59 1.94584 0.00459 0.00000 0.00040 0.00035 1.94618 D60 -1.16859 -0.03951 0.00000 -0.01292 -0.01279 -1.18138 D61 0.17691 0.01343 0.00000 -0.00034 -0.00043 0.17647 D62 2.19635 0.05727 0.00000 0.01356 0.01356 2.20990 D63 -2.08797 -0.00105 0.00000 0.00018 0.00017 -2.08780 D64 0.57922 0.01471 0.00000 0.00086 0.00087 0.58009 D65 -2.48786 -0.03686 0.00000 -0.00622 -0.00627 -2.49413 D66 -0.69918 0.01200 0.00000 0.00820 0.00802 -0.69117 D67 1.86669 -0.01093 0.00000 -0.00020 -0.00027 1.86643 D68 -0.00090 -0.00581 0.00000 -0.00133 -0.00136 -0.00226 D69 1.81639 -0.02410 0.00000 -0.00700 -0.00727 1.80912 D70 3.11888 0.04076 0.00000 0.01672 0.01659 3.13547 D71 -1.83024 0.01723 0.00000 0.00517 0.00540 -1.82484 D72 -0.01295 -0.00105 0.00000 -0.00050 -0.00051 -0.01346 D73 1.28954 0.06380 0.00000 0.02322 0.02334 1.31288 D74 3.07864 -0.05302 0.00000 -0.02017 -0.02006 3.05858 D75 -1.38726 -0.07131 0.00000 -0.02584 -0.02597 -1.41322 D76 -0.08477 -0.00645 0.00000 -0.00212 -0.00211 -0.08688 D77 0.93777 -0.04591 0.00000 -0.01115 -0.01097 0.92680 D78 2.62495 -0.01498 0.00000 0.00155 0.00146 2.62640 D79 -2.34367 0.00591 0.00000 0.00385 0.00367 -2.34000 D80 -1.12880 0.03715 0.00000 0.01063 0.01043 -1.11837 D81 2.88367 0.00058 0.00000 0.00037 0.00017 2.88384 D82 -1.27403 0.04215 0.00000 0.01084 0.01123 -1.26280 Item Value Threshold Converged? Maximum Force 0.542448 0.000450 NO RMS Force 0.104152 0.000300 NO Maximum Displacement 0.243251 0.001800 NO RMS Displacement 0.041832 0.001200 NO Predicted change in Energy=-4.229935D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.923780 -1.181275 0.003368 2 1 0 -6.994239 -1.177920 -0.007640 3 6 0 -5.240450 -0.002383 -0.000054 4 1 0 -5.771778 0.926772 -0.012941 5 6 0 -3.663710 -0.072595 0.102268 6 1 0 -3.299996 0.937300 0.078958 7 6 0 -5.089025 -2.514867 0.102591 8 1 0 -5.785367 -3.331720 0.084998 9 6 0 -3.195468 -0.723004 -1.261939 10 1 0 -2.407725 -0.150337 -1.710391 11 6 0 -4.288630 -2.595176 -1.254928 12 1 0 -4.488691 -3.515029 -1.773948 13 6 0 -4.241636 -2.407944 1.198846 14 1 0 -4.580999 -1.681893 1.880165 15 1 0 -4.394961 -3.359362 1.669566 16 6 0 -3.341811 -0.847333 1.186828 17 1 0 -4.147377 -0.958820 1.841671 18 1 0 -2.626776 -0.219144 1.681450 19 8 0 -3.181939 -3.341980 -0.848694 20 8 0 -2.335625 -1.843320 -1.103495 21 6 0 -2.203590 -2.943552 -1.404361 22 1 0 -1.171888 -2.942178 -1.083675 23 1 0 -2.624022 -3.954289 -1.209347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070521 0.000000 3 C 1.362622 2.111332 0.000000 4 H 2.113582 2.433961 1.070422 0.000000 5 C 2.519299 3.510876 1.581616 2.335799 0.000000 6 H 3.373176 4.257827 2.157454 2.473512 1.073648 7 C 1.576429 2.330111 2.519135 3.510609 2.827758 8 H 2.156441 2.471600 3.374708 4.259639 3.888910 9 C 3.042154 4.026273 2.508705 3.304411 1.582196 10 H 4.045052 4.999140 3.312321 3.918973 2.206643 11 C 2.501228 3.299191 3.033685 4.018255 2.931880 12 H 3.265692 3.854828 4.006311 4.947429 4.006386 13 C 2.400727 3.247367 2.867353 3.863948 2.643925 14 H 2.361365 3.105080 2.605926 3.436122 2.567524 15 H 3.139676 3.785229 3.843408 4.805975 3.714026 16 C 2.859835 3.856977 2.393210 3.239079 1.371170 17 H 2.566018 3.401850 2.345534 3.103823 2.011182 18 H 3.822550 4.779855 3.115402 3.751682 1.894868 19 O 3.593376 4.463649 4.013797 5.062409 3.438794 20 O 3.812913 4.831806 3.611736 4.546412 2.520543 21 C 4.350532 5.293260 4.454780 5.444944 3.555879 22 H 5.182945 6.178206 5.135155 6.105262 3.981223 23 H 4.477577 5.315179 4.891385 5.929968 4.227155 6 7 8 9 10 6 H 0.000000 7 C 3.888269 0.000000 8 H 4.939801 1.073522 0.000000 9 C 2.136713 2.942494 3.914998 0.000000 10 H 2.276152 4.008401 4.975247 1.072192 0.000000 11 C 3.903208 1.577954 2.139654 2.167966 3.118091 12 H 4.966839 2.209553 2.273906 3.119291 3.956717 13 C 3.651232 1.389703 2.115921 3.160531 4.113841 14 H 3.427169 2.027733 2.719385 3.565387 4.467760 15 H 4.710657 1.910578 2.108281 4.121030 5.066662 16 C 2.100961 2.647451 3.654747 2.456285 3.122850 17 H 2.724056 2.516423 3.376325 3.254863 4.036976 18 H 2.087719 3.718307 4.713118 3.039873 3.399604 19 O 4.380264 2.286053 2.765813 2.651412 3.395366 20 O 3.171759 3.080070 3.940631 1.421106 1.799920 21 C 4.296900 3.283353 3.898459 2.436173 2.817335 22 H 4.575031 4.115067 4.775115 3.008552 3.116800 23 H 5.103363 3.141554 3.472323 3.281847 3.842901 11 12 13 14 15 11 C 0.000000 12 H 1.074959 0.000000 13 C 2.461356 3.181852 0.000000 14 H 3.278471 4.089187 1.051908 0.000000 15 H 3.024558 3.448305 1.072512 1.700842 0.000000 16 C 3.148586 4.147063 1.801482 1.647057 2.766306 17 H 3.505216 4.441104 1.588103 0.844006 2.419405 18 H 4.126694 5.125365 2.762522 2.449104 3.603830 19 O 1.395531 1.610479 2.487530 3.487109 2.795239 20 O 2.098202 2.807100 3.041785 3.737645 3.772150 21 C 2.119219 2.384295 3.349208 4.246406 3.797898 22 H 3.140672 3.435959 3.862468 4.689851 4.259410 23 H 2.149463 1.997177 3.287439 4.305651 3.431954 16 17 18 19 20 16 C 0.000000 17 H 1.044120 0.000000 18 H 1.072636 1.698534 0.000000 19 O 3.223689 3.721503 4.057332 0.000000 20 O 2.692578 3.569144 3.237072 1.739871 0.000000 21 C 3.521923 4.272492 4.138081 1.193598 1.148244 22 H 3.775198 4.620053 4.144578 2.062852 1.600676 23 H 3.988741 4.538960 4.723138 0.903474 2.133207 21 22 23 21 C 0.000000 22 H 1.080394 0.000000 23 H 1.111928 1.774501 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 -1.812574 -0.904760 -0.750465 2 1 0 -2.515605 -1.564045 -1.216411 3 6 0 -2.064889 0.433416 -0.701895 4 1 0 -2.964786 0.826472 -1.127920 5 6 0 -1.029593 1.343511 0.073603 6 1 0 -1.382650 2.354981 0.002907 7 6 0 -0.510181 -1.433929 -0.037105 8 1 0 -0.473246 -2.496821 -0.183209 9 6 0 0.289793 1.293529 -0.798215 10 1 0 0.671512 2.279812 -0.974659 11 6 0 0.684507 -0.836733 -0.877353 12 1 0 1.338891 -1.611614 -1.233553 13 6 0 -0.514858 -0.958097 1.268589 14 1 0 -1.483178 -0.687301 1.577678 15 1 0 -0.261918 -1.847778 1.811517 16 6 0 -0.848600 0.811326 1.324254 17 1 0 -1.611782 0.146840 1.581545 18 1 0 -0.977885 1.681976 1.937280 19 8 0 1.675620 -0.779280 0.103412 20 8 0 1.454272 0.938194 -0.065228 21 6 0 2.336064 0.202866 -0.051109 22 1 0 2.869552 0.804487 0.670482 23 1 0 2.573951 -0.865089 0.147042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0276729 1.2710947 1.0737596 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 396.1358780520 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003086 0.003864 0.001571 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.885922567420 A.U. after 19 cycles NFock= 18 Conv=0.88D-08 -V/T= 1.0232 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 0.028997966 0.015600218 -0.003636182 2 1 -0.003055552 -0.009154380 -0.001950677 3 6 0.000874492 -0.032937045 -0.004123635 4 1 0.007006271 0.006822603 -0.001782849 5 6 -0.080109604 0.025501303 -0.156260214 6 1 0.010019637 0.021024954 0.003148483 7 6 -0.070665698 0.056817319 -0.132627573 8 1 -0.013399652 -0.018091348 0.006148871 9 6 0.028216006 -0.072064661 0.039871756 10 1 -0.018256083 0.027204601 -0.033531638 11 6 -0.097844505 0.018779973 0.023566338 12 1 -0.060504318 0.010276329 -0.054692888 13 6 0.053653945 -0.030480086 0.035487366 14 1 -0.133456471 -0.118542786 0.076488586 15 1 0.049679718 -0.015963007 0.018324970 16 6 0.061100993 -0.042870895 0.044889114 17 1 0.034163415 0.174833403 0.069687786 18 1 0.039379432 -0.034145282 0.021096893 19 8 -0.302214570 -0.173860814 0.276259056 20 8 0.042267887 0.478968094 0.048955157 21 6 0.367842678 0.021535070 -0.248449501 22 1 0.053904589 -0.045296599 0.017148381 23 1 0.002399427 -0.263956964 -0.044017599 ------------------------------------------------------------------- Cartesian Forces: Max 0.478968094 RMS 0.113369024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.421429451 RMS 0.063723431 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= -3.20D-01 DEPred=-4.23D-01 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0556D+00 Trust test= 7.56D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07408988 RMS(Int)= 0.01016427 Iteration 2 RMS(Cart)= 0.01253636 RMS(Int)= 0.00100784 Iteration 3 RMS(Cart)= 0.00007186 RMS(Int)= 0.00100702 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00100702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02299 0.00305 0.00197 0.00000 0.00197 2.02496 R2 2.57498 -0.00458 0.02805 0.00000 0.02715 2.60213 R3 2.97902 -0.01553 0.00649 0.00000 0.00611 2.98513 R4 2.02281 0.00247 0.00160 0.00000 0.00160 2.02440 R5 2.98882 -0.00529 0.01382 0.00000 0.01334 3.00216 R6 2.02890 0.02310 0.01379 0.00000 0.01379 2.04269 R7 2.98992 -0.00780 -0.00599 0.00000 -0.00648 2.98344 R8 2.59114 0.15027 0.08001 0.00000 0.08114 2.67228 R9 2.02866 0.02236 0.01331 0.00000 0.01331 2.04198 R10 2.98190 -0.01799 -0.00863 0.00000 -0.00899 2.97291 R11 2.62616 0.13313 0.07447 0.00000 0.07514 2.70130 R12 2.02615 0.01514 0.00829 0.00000 0.00829 2.03444 R13 4.09686 0.10771 0.04832 0.00000 0.04676 4.14362 R14 2.68550 -0.05051 -0.02289 0.00000 -0.02286 2.66264 R15 2.03138 0.02887 0.01874 0.00000 0.01874 2.05012 R16 2.63717 0.13291 0.08367 0.00000 0.08347 2.72064 R17 1.98782 0.01078 -0.06838 0.00000 -0.06838 1.91944 R18 2.02675 0.01510 0.00949 0.00000 0.00949 2.03625 R19 3.40431 0.17217 0.32367 0.00000 0.32646 3.73077 R20 1.97310 -0.00132 -0.09781 0.00000 -0.09781 1.87529 R21 2.02699 0.01598 0.00996 0.00000 0.00996 2.03695 R22 2.25557 0.42143 0.19040 0.00000 0.19037 2.44594 R23 2.16987 0.34601 0.14454 0.00000 0.14421 2.31408 R24 2.04165 0.05651 0.03928 0.00000 0.03928 2.08093 R25 2.10124 0.23131 0.15846 0.00000 0.15846 2.25970 A1 2.09291 0.00297 0.00100 0.00000 0.00109 2.09400 A2 2.13269 -0.01679 -0.01367 0.00000 -0.01358 2.11911 A3 2.05613 0.01476 0.01439 0.00000 0.01361 2.06974 A4 2.09681 -0.00251 -0.00308 0.00000 -0.00294 2.09388 A5 2.05033 0.02587 0.02247 0.00000 0.02158 2.07191 A6 2.13430 -0.02234 -0.01752 0.00000 -0.01738 2.11692 A7 1.86979 0.01102 0.02400 0.00000 0.02344 1.89323 A8 1.83123 0.00070 -0.01613 0.00000 -0.01494 1.81629 A9 1.88630 -0.00858 -0.00807 0.00000 -0.00897 1.87733 A10 1.84180 -0.03024 -0.02982 0.00000 -0.03023 1.81156 A11 2.05908 -0.01185 -0.02515 0.00000 -0.02376 2.03532 A12 1.96087 0.03957 0.05465 0.00000 0.05471 2.01557 A13 1.87464 0.01305 0.02598 0.00000 0.02551 1.90015 A14 1.83123 -0.01633 -0.02744 0.00000 -0.02621 1.80502 A15 1.88330 0.00238 -0.00073 0.00000 -0.00174 1.88156 A16 1.85063 -0.01465 -0.01995 0.00000 -0.02057 1.83005 A17 2.05669 -0.01773 -0.02998 0.00000 -0.02866 2.02802 A18 1.95332 0.03244 0.05074 0.00000 0.05129 2.00461 A19 1.93746 -0.00735 -0.01274 0.00000 -0.01260 1.92486 A20 1.77520 -0.01927 0.00452 0.00000 0.00391 1.77911 A21 1.98996 -0.00345 0.00585 0.00000 0.00422 1.99419 A22 2.55540 0.03292 0.01327 0.00000 0.01301 2.56840 A23 1.59396 -0.05118 -0.02777 0.00000 -0.02763 1.56633 A24 1.18526 0.09696 0.05316 0.00000 0.05247 1.23773 A25 1.78708 0.01623 0.02620 0.00000 0.02558 1.81266 A26 1.94392 -0.00770 -0.01246 0.00000 -0.01247 1.93145 A27 1.75082 -0.01894 -0.00355 0.00000 -0.00364 1.74719 A28 2.55213 -0.00826 -0.01342 0.00000 -0.01309 2.53904 A29 1.63404 0.03821 0.01078 0.00000 0.01002 1.64405 A30 1.40018 -0.01012 0.00249 0.00000 0.00304 1.40322 A31 1.94692 -0.04164 -0.07251 0.00000 -0.07081 1.87611 A32 1.76277 0.04855 0.03099 0.00000 0.02975 1.79251 A33 1.94546 -0.03563 -0.05173 0.00000 -0.05078 1.89468 A34 1.85657 -0.06672 -0.10813 0.00000 -0.11122 1.74535 A35 1.12357 0.09113 0.17056 0.00000 0.17011 1.29368 A36 2.57329 -0.01386 0.01939 0.00000 0.01922 2.59251 A37 1.95788 -0.04050 -0.05196 0.00000 -0.05066 1.90722 A38 1.95550 -0.03705 -0.06947 0.00000 -0.06747 1.88803 A39 1.76230 0.04947 0.02998 0.00000 0.02858 1.79088 A40 1.06780 0.08468 0.15705 0.00000 0.15650 1.22430 A41 2.56301 -0.00892 0.02222 0.00000 0.02183 2.58484 A42 1.86255 -0.06215 -0.09616 0.00000 -0.09892 1.76363 A43 1.91332 -0.03321 -0.01231 0.00000 -0.01251 1.90081 A44 2.49102 -0.04615 -0.02290 0.00000 -0.02231 2.46871 A45 1.67460 -0.06136 -0.01851 0.00000 -0.01833 1.65626 A46 2.27177 0.01741 0.01801 0.00000 0.01838 2.29015 A47 0.80238 0.15330 0.10300 0.00000 0.10237 0.90475 A48 1.60161 0.05035 0.02791 0.00000 0.02641 1.62802 A49 2.46795 0.09632 0.08670 0.00000 0.08621 2.55416 A50 1.88617 -0.06756 -0.04893 0.00000 -0.05163 1.83454 D1 0.00085 0.00248 0.00169 0.00000 0.00171 0.00255 D2 3.08061 0.01976 0.03052 0.00000 0.03067 3.11128 D3 -3.08416 -0.01540 -0.02742 0.00000 -0.02749 -3.11166 D4 -0.00440 0.00187 0.00142 0.00000 0.00147 -0.00293 D5 0.06453 0.00803 0.01039 0.00000 0.01096 0.07549 D6 2.02849 -0.01039 -0.01337 0.00000 -0.01384 2.01465 D7 -2.16946 0.01985 0.03085 0.00000 0.03092 -2.13854 D8 -3.13502 0.02706 0.04088 0.00000 0.04112 -3.09390 D9 -1.17106 0.00864 0.01712 0.00000 0.01632 -1.15474 D10 0.91418 0.03888 0.06134 0.00000 0.06108 0.97526 D11 3.13539 -0.02666 -0.04075 0.00000 -0.04086 3.09453 D12 1.18339 0.00251 -0.01016 0.00000 -0.00963 1.17376 D13 -0.91209 -0.03963 -0.06121 0.00000 -0.06079 -0.97288 D14 -0.06946 -0.00819 -0.01051 0.00000 -0.01092 -0.08038 D15 -2.02146 0.02098 0.02007 0.00000 0.02030 -2.00116 D16 2.16625 -0.02115 -0.03098 0.00000 -0.03086 2.13539 D17 2.28280 -0.00396 0.00165 0.00000 0.00157 2.28437 D18 -0.99347 0.02766 0.02477 0.00000 0.02359 -0.96988 D19 -2.23000 -0.07075 -0.03560 0.00000 -0.03597 -2.26596 D20 0.31091 -0.00421 -0.00602 0.00000 -0.00655 0.30436 D21 -2.96536 0.02741 0.01711 0.00000 0.01547 -2.94989 D22 2.08130 -0.07101 -0.04327 0.00000 -0.04409 2.03721 D23 -1.95524 0.00640 0.01032 0.00000 0.00975 -1.94548 D24 1.05168 0.03802 0.03345 0.00000 0.03177 1.08345 D25 -0.18485 -0.06039 -0.02693 0.00000 -0.02778 -0.21263 D26 0.85722 0.00580 0.01949 0.00000 0.01793 0.87516 D27 -0.30579 -0.06765 -0.12372 0.00000 -0.12284 -0.42863 D28 -2.28221 -0.00812 -0.00085 0.00000 -0.00116 -2.28337 D29 2.97984 0.00503 0.02698 0.00000 0.02514 3.00498 D30 1.81682 -0.06842 -0.11623 0.00000 -0.11563 1.70119 D31 -0.15960 -0.00889 0.00664 0.00000 0.00605 -0.15355 D32 -1.15482 -0.01179 0.01372 0.00000 0.01108 -1.14374 D33 -2.31783 -0.08524 -0.12949 0.00000 -0.12969 -2.44752 D34 1.98893 -0.02571 -0.00662 0.00000 -0.00801 1.98092 D35 0.98853 -0.00970 -0.01209 0.00000 -0.01118 0.97735 D36 -2.16144 0.00991 0.00334 0.00000 0.00395 -2.15749 D37 2.66528 0.02901 0.00371 0.00000 0.00371 2.66898 D38 2.96947 -0.00818 -0.00334 0.00000 -0.00184 2.96764 D39 -0.18050 0.01143 0.01209 0.00000 0.01329 -0.16721 D40 -1.63696 0.03052 0.01246 0.00000 0.01305 -1.62392 D41 -1.04924 -0.01924 -0.02096 0.00000 -0.01883 -1.06806 D42 2.08398 0.00037 -0.00553 0.00000 -0.00370 2.08028 D43 0.62751 0.01947 -0.00516 0.00000 -0.00394 0.62357 D44 0.36452 0.07537 0.13517 0.00000 0.13393 0.49845 D45 2.33109 0.00846 -0.00143 0.00000 -0.00119 2.32990 D46 -0.85475 -0.00448 -0.02106 0.00000 -0.01953 -0.87427 D47 -1.76041 0.06854 0.12227 0.00000 0.12165 -1.63876 D48 0.20616 0.00164 -0.01432 0.00000 -0.01348 0.19268 D49 -2.97967 -0.01131 -0.03396 0.00000 -0.03181 -3.01149 D50 2.37062 0.07470 0.12910 0.00000 0.12924 2.49986 D51 -1.94600 0.00779 -0.00749 0.00000 -0.00588 -1.95188 D52 1.15135 -0.00515 -0.02713 0.00000 -0.02421 1.12714 D53 0.00235 -0.01042 -0.00702 0.00000 -0.00691 -0.00457 D54 -3.12522 -0.04340 -0.03328 0.00000 -0.03208 3.12589 D55 -1.76737 -0.00174 -0.00858 0.00000 -0.00867 -1.77604 D56 2.91537 0.03168 0.02651 0.00000 0.02597 2.94134 D57 -0.21219 -0.00130 0.00024 0.00000 0.00080 -0.21139 D58 1.14566 0.04036 0.02495 0.00000 0.02422 1.16987 D59 1.94618 -0.00113 0.00070 0.00000 0.00037 1.94656 D60 -1.18138 -0.03411 -0.02557 0.00000 -0.02480 -1.20617 D61 0.17647 0.00755 -0.00087 0.00000 -0.00138 0.17509 D62 2.20990 0.03568 0.02712 0.00000 0.02702 2.23692 D63 -2.08780 0.00127 0.00035 0.00000 0.00027 -2.08753 D64 0.58009 0.01574 0.00174 0.00000 0.00182 0.58190 D65 -2.49413 -0.01461 -0.01254 0.00000 -0.01282 -2.50695 D66 -0.69117 0.00766 0.01603 0.00000 0.01495 -0.67622 D67 1.86643 -0.00761 -0.00053 0.00000 -0.00089 1.86554 D68 -0.00226 -0.00649 -0.00271 0.00000 -0.00289 -0.00515 D69 1.80912 -0.00706 -0.01453 0.00000 -0.01646 1.79266 D70 3.13547 0.01860 0.03318 0.00000 0.03225 -3.11547 D71 -1.82484 0.00137 0.01079 0.00000 0.01253 -1.81231 D72 -0.01346 0.00080 -0.00103 0.00000 -0.00104 -0.01450 D73 1.31288 0.02646 0.04669 0.00000 0.04767 1.36055 D74 3.05858 -0.02763 -0.04011 0.00000 -0.03930 3.01928 D75 -1.41322 -0.02820 -0.05193 0.00000 -0.05287 -1.46609 D76 -0.08688 -0.00254 -0.00422 0.00000 -0.00416 -0.09104 D77 0.92680 -0.02921 -0.02194 0.00000 -0.02083 0.90597 D78 2.62640 -0.01177 0.00291 0.00000 0.00230 2.62870 D79 -2.34000 0.01839 0.00734 0.00000 0.00614 -2.33387 D80 -1.11837 0.02227 0.02086 0.00000 0.01969 -1.09868 D81 2.88384 0.00435 0.00034 0.00000 -0.00071 2.88312 D82 -1.26280 0.03817 0.02247 0.00000 0.02452 -1.23828 Item Value Threshold Converged? Maximum Force 0.421429 0.000450 NO RMS Force 0.063723 0.000300 NO Maximum Displacement 0.472928 0.001800 NO RMS Displacement 0.082733 0.001200 NO Predicted change in Energy=-2.956490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.928993 -1.185197 0.012300 2 1 0 -7.000002 -1.175277 -0.020741 3 6 0 -5.229303 0.000729 0.001760 4 1 0 -5.756230 0.932637 -0.037099 5 6 0 -3.644037 -0.047595 0.093838 6 1 0 -3.265935 0.962661 0.024129 7 6 0 -5.120767 -2.538808 0.111510 8 1 0 -5.815088 -3.365102 0.058772 9 6 0 -3.200577 -0.710377 -1.268724 10 1 0 -2.422517 -0.127671 -1.731428 11 6 0 -4.327872 -2.590984 -1.246261 12 1 0 -4.551435 -3.505568 -1.785252 13 6 0 -4.303451 -2.475082 1.282541 14 1 0 -4.772701 -1.869907 1.949822 15 1 0 -4.476516 -3.432961 1.744709 16 6 0 -3.306247 -0.771344 1.260794 17 1 0 -4.066892 -0.708557 1.895028 18 1 0 -2.586043 -0.126390 1.737476 19 8 0 -3.196546 -3.387234 -0.847724 20 8 0 -2.300907 -1.785053 -1.123924 21 6 0 -2.141481 -2.952211 -1.458382 22 1 0 -1.079921 -2.957157 -1.165694 23 1 0 -2.506025 -4.083601 -1.328149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071564 0.000000 3 C 1.376989 2.125764 0.000000 4 H 2.125442 2.447557 1.071267 0.000000 5 C 2.553784 3.542217 1.588673 2.332243 0.000000 6 H 3.421302 4.303027 2.186464 2.491228 1.080943 7 C 1.579663 2.325561 2.544224 3.532255 2.896064 8 H 2.183374 2.491120 3.416902 4.299211 3.964915 9 C 3.051349 4.026068 2.497105 3.278377 1.578769 10 H 4.056393 4.997729 3.301284 3.886985 2.197753 11 C 2.474632 3.262883 3.014484 3.989759 2.955051 12 H 3.242373 3.813035 3.993374 4.919881 4.038803 13 C 2.433045 3.264878 2.937217 3.932501 2.782182 14 H 2.357929 3.053932 2.739107 3.573434 2.835380 15 H 3.188005 3.818629 3.923619 4.885790 3.857344 16 C 2.934077 3.930562 2.424749 3.254304 1.414108 17 H 2.690590 3.534280 2.332113 3.046390 1.964679 18 H 3.908020 4.865647 3.164758 3.784276 1.956299 19 O 3.613153 4.476933 4.041289 5.086293 3.498568 20 O 3.848875 4.865217 3.609943 4.528386 2.511116 21 C 4.430631 5.369314 4.515143 5.493496 3.619924 22 H 5.295376 6.287557 5.227754 6.186444 4.077580 23 H 4.681267 5.510308 5.085927 6.115005 4.427918 6 7 8 9 10 6 H 0.000000 7 C 3.963372 0.000000 8 H 5.022839 1.080567 0.000000 9 C 2.115372 2.989203 3.955437 0.000000 10 H 2.232076 4.060856 5.019493 1.076577 0.000000 11 C 3.920458 1.573197 2.124661 2.192711 3.151773 12 H 4.989132 2.203740 2.239860 3.147175 3.993166 13 C 3.805012 1.429468 2.138877 3.292335 4.258199 14 H 3.741935 1.986949 2.626452 3.764986 4.702164 15 H 4.873129 1.970255 2.153779 4.256908 5.217986 16 C 2.130196 2.781594 3.803515 2.532458 3.185700 17 H 2.633394 2.764309 3.672228 3.280218 4.024001 18 H 2.140991 3.858542 4.871759 3.123449 3.472756 19 O 4.436950 2.311402 2.771099 2.709764 3.464795 20 O 3.130373 3.169551 4.030484 1.409007 1.769396 21 C 4.334565 3.392876 3.995951 2.486659 2.851589 22 H 4.643200 4.258485 4.907906 3.091248 3.182547 23 H 5.279288 3.360934 3.659193 3.444499 3.977309 11 12 13 14 15 11 C 0.000000 12 H 1.084876 0.000000 13 C 2.531574 3.245728 0.000000 14 H 3.306474 4.083518 1.015725 0.000000 15 H 3.110775 3.531502 1.077535 1.604037 0.000000 16 C 3.261921 4.278419 1.974237 1.957572 2.947526 17 H 3.671422 4.647850 1.884599 1.360111 2.759124 18 H 4.243922 5.262244 2.944963 2.804713 3.808852 19 O 1.439703 1.651874 2.568129 3.551451 2.891560 20 O 2.184738 2.909021 3.205838 3.945235 3.959537 21 C 2.226160 2.494179 3.523410 4.439657 3.992906 22 H 3.269520 3.568756 4.076443 4.952290 4.498188 23 H 2.356637 2.174113 3.554402 4.558877 3.707914 16 17 18 19 20 16 C 0.000000 17 H 0.992359 0.000000 18 H 1.077908 1.598954 0.000000 19 O 3.361660 3.931348 4.205838 0.000000 20 O 2.779423 3.659456 3.319649 1.856190 0.000000 21 C 3.675156 4.470631 4.289102 1.294338 1.224556 22 H 3.952486 4.831792 4.325509 2.183156 1.693038 23 H 4.279489 4.920985 5.006393 1.092042 2.316701 21 22 23 21 C 0.000000 22 H 1.101181 0.000000 23 H 1.195782 1.824566 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 -1.808542 -0.889716 -0.790788 2 1 0 -2.502516 -1.530164 -1.297224 3 6 0 -2.040495 0.466323 -0.732025 4 1 0 -2.915846 0.879885 -1.190654 5 6 0 -1.013931 1.382495 0.062127 6 1 0 -1.326049 2.412582 -0.037569 7 6 0 -0.529120 -1.469722 -0.068285 8 1 0 -0.475022 -2.532926 -0.253474 9 6 0 0.310426 1.305892 -0.793865 10 1 0 0.697919 2.294527 -0.971258 11 6 0 0.663874 -0.856012 -0.889914 12 1 0 1.308850 -1.640139 -1.272151 13 6 0 -0.582634 -1.069954 1.303101 14 1 0 -1.561684 -0.966302 1.552933 15 1 0 -0.351935 -1.983733 1.825468 16 6 0 -0.917998 0.874140 1.378210 17 1 0 -1.754275 0.379815 1.580840 18 1 0 -1.048804 1.757560 1.981819 19 8 0 1.686785 -0.840655 0.123083 20 8 0 1.464535 0.994215 -0.048083 21 6 0 2.412940 0.219785 -0.030138 22 1 0 2.975140 0.825559 0.697576 23 1 0 2.776541 -0.904532 0.153168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8926101 1.2303202 1.0278485 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 388.9057129156 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.005302 0.007816 0.003699 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.611216223801 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0162 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 0.040642343 0.025038429 -0.002112679 2 1 -0.001887147 -0.007785207 -0.000740008 3 6 -0.000853483 -0.046952561 -0.003446052 4 1 0.006597957 0.005459808 -0.000784585 5 6 -0.069430031 -0.005435759 -0.119860411 6 1 0.006459948 0.017351242 0.004775119 7 6 -0.037657679 0.064423526 -0.103121002 8 1 -0.011719111 -0.013761476 0.006449802 9 6 0.015095785 -0.077613941 0.039942504 10 1 -0.022966408 0.027849655 -0.037413632 11 6 -0.034785248 0.000423410 0.037698612 12 1 -0.047734674 0.017985151 -0.047563626 13 6 0.029778777 0.017169897 0.019152951 14 1 -0.036437788 0.012724405 0.052736691 15 1 0.050080068 -0.016436937 0.011411511 16 6 0.010839755 -0.044443487 0.022077399 17 1 -0.039039538 0.029260711 0.062677164 18 1 0.039401486 -0.033997028 0.014155024 19 8 -0.160609339 -0.091409130 0.176578135 20 8 0.043254714 0.261826122 0.031195354 21 6 0.187073654 0.020827156 -0.123935385 22 1 0.024933135 -0.029740070 0.019024917 23 1 0.008962824 -0.132763916 -0.058897802 ------------------------------------------------------------------- Cartesian Forces: Max 0.261826122 RMS 0.064821339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238635405 RMS 0.035045391 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 1.203 exceeds DXMaxT= 0.505 scaled by 0.839 Quartic linear search produced a step of 1.67729. Iteration 1 RMS(Cart)= 0.10283936 RMS(Int)= 0.03008561 Iteration 2 RMS(Cart)= 0.03054969 RMS(Int)= 0.00802426 Iteration 3 RMS(Cart)= 0.00950807 RMS(Int)= 0.00290228 Iteration 4 RMS(Cart)= 0.00006900 RMS(Int)= 0.00290213 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00290213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02496 0.00184 0.00331 0.00000 0.00331 2.02827 R2 2.60213 -0.04323 0.04554 0.00000 0.04366 2.64579 R3 2.98513 -0.02933 0.01025 0.00000 0.00943 2.99456 R4 2.02440 0.00153 0.00268 0.00000 0.00268 2.02708 R5 3.00216 -0.02375 0.02237 0.00000 0.02131 3.02346 R6 2.04269 0.01817 0.02312 0.00000 0.02312 2.06581 R7 2.98344 -0.01396 -0.01086 0.00000 -0.01225 2.97119 R8 2.67228 0.10038 0.13610 0.00000 0.13838 2.81066 R9 2.04198 0.01774 0.02233 0.00000 0.02233 2.06431 R10 2.97291 -0.02098 -0.01508 0.00000 -0.01619 2.95672 R11 2.70130 0.08638 0.12604 0.00000 0.12716 2.82846 R12 2.03444 0.01456 0.01390 0.00000 0.01390 2.04833 R13 4.14362 0.03817 0.07843 0.00000 0.07422 4.21785 R14 2.66264 -0.02162 -0.03835 0.00000 -0.03820 2.62443 R15 2.05012 0.01831 0.03143 0.00000 0.03143 2.08155 R16 2.72064 0.07028 0.14001 0.00000 0.13950 2.86014 R17 1.91944 0.05906 -0.11469 0.00000 -0.11469 1.80476 R18 2.03625 0.01146 0.01592 0.00000 0.01592 2.05217 R19 3.73077 -0.02530 0.54757 0.00000 0.55452 4.28529 R20 1.87529 0.07183 -0.16406 0.00000 -0.16406 1.71122 R21 2.03695 0.01224 0.01671 0.00000 0.01671 2.05366 R22 2.44594 0.23864 0.31931 0.00000 0.31922 2.76517 R23 2.31408 0.17778 0.24188 0.00000 0.24101 2.55508 R24 2.08093 0.02923 0.06589 0.00000 0.06589 2.14682 R25 2.25970 0.11647 0.26579 0.00000 0.26579 2.52549 A1 2.09400 0.00524 0.00182 0.00000 0.00215 2.09615 A2 2.11911 -0.01066 -0.02278 0.00000 -0.02244 2.09667 A3 2.06974 0.00550 0.02283 0.00000 0.02042 2.09016 A4 2.09388 0.00182 -0.00493 0.00000 -0.00449 2.08939 A5 2.07191 0.01341 0.03619 0.00000 0.03356 2.10547 A6 2.11692 -0.01515 -0.02915 0.00000 -0.02871 2.08822 A7 1.89323 -0.00061 0.03931 0.00000 0.03784 1.93107 A8 1.81629 0.01048 -0.02506 0.00000 -0.02157 1.79472 A9 1.87733 -0.00397 -0.01504 0.00000 -0.01789 1.85944 A10 1.81156 -0.01410 -0.05071 0.00000 -0.05159 1.75997 A11 2.03532 -0.00023 -0.03985 0.00000 -0.03565 1.99968 A12 2.01557 0.00948 0.09176 0.00000 0.09152 2.10709 A13 1.90015 0.00124 0.04279 0.00000 0.04148 1.94163 A14 1.80502 -0.00055 -0.04397 0.00000 -0.04023 1.76479 A15 1.88156 0.00306 -0.00292 0.00000 -0.00584 1.87572 A16 1.83005 -0.00341 -0.03451 0.00000 -0.03596 1.79410 A17 2.02802 -0.00387 -0.04808 0.00000 -0.04411 1.98391 A18 2.00461 0.00379 0.08603 0.00000 0.08694 2.09156 A19 1.92486 0.00201 -0.02113 0.00000 -0.02083 1.90403 A20 1.77911 -0.02061 0.00656 0.00000 0.00491 1.78402 A21 1.99419 -0.01156 0.00708 0.00000 0.00260 1.99679 A22 2.56840 0.02236 0.02182 0.00000 0.02124 2.58965 A23 1.56633 -0.02712 -0.04634 0.00000 -0.04612 1.52021 A24 1.23773 0.06119 0.08800 0.00000 0.08616 1.32389 A25 1.81266 0.00373 0.04291 0.00000 0.04112 1.85378 A26 1.93145 0.00605 -0.02091 0.00000 -0.02106 1.91039 A27 1.74719 -0.00955 -0.00610 0.00000 -0.00637 1.74082 A28 2.53904 -0.00994 -0.02196 0.00000 -0.02077 2.51827 A29 1.64405 0.01975 0.01680 0.00000 0.01460 1.65865 A30 1.40322 -0.00121 0.00510 0.00000 0.00666 1.40989 A31 1.87611 0.00244 -0.11876 0.00000 -0.10986 1.76625 A32 1.79251 0.04048 0.04989 0.00000 0.04732 1.83983 A33 1.89468 -0.00859 -0.08518 0.00000 -0.08222 1.81246 A34 1.74535 -0.01098 -0.18655 0.00000 -0.19252 1.55283 A35 1.29368 0.00626 0.28533 0.00000 0.28163 1.57531 A36 2.59251 -0.03276 0.03224 0.00000 0.03083 2.62334 A37 1.90722 -0.01277 -0.08496 0.00000 -0.08091 1.82631 A38 1.88803 0.00540 -0.11317 0.00000 -0.10475 1.78328 A39 1.79088 0.04176 0.04793 0.00000 0.04470 1.83558 A40 1.22430 0.00540 0.26250 0.00000 0.25892 1.48322 A41 2.58484 -0.02925 0.03662 0.00000 0.03457 2.61941 A42 1.76363 -0.01247 -0.16592 0.00000 -0.17166 1.59198 A43 1.90081 -0.01951 -0.02098 0.00000 -0.02135 1.87946 A44 2.46871 -0.04116 -0.03742 0.00000 -0.03620 2.43251 A45 1.65626 -0.03120 -0.03075 0.00000 -0.03025 1.62602 A46 2.29015 -0.00622 0.03083 0.00000 0.03156 2.32171 A47 0.90475 0.09518 0.17170 0.00000 0.16973 1.07448 A48 1.62802 0.02218 0.04429 0.00000 0.03976 1.66778 A49 2.55416 0.06814 0.14460 0.00000 0.14259 2.69675 A50 1.83454 -0.04358 -0.08660 0.00000 -0.09445 1.74009 D1 0.00255 0.00180 0.00287 0.00000 0.00294 0.00549 D2 3.11128 0.00439 0.05144 0.00000 0.05186 -3.12005 D3 -3.11166 -0.00143 -0.04611 0.00000 -0.04633 3.12520 D4 -0.00293 0.00115 0.00247 0.00000 0.00259 -0.00034 D5 0.07549 0.00199 0.01839 0.00000 0.01993 0.09542 D6 2.01465 -0.00163 -0.02321 0.00000 -0.02425 1.99040 D7 -2.13854 0.00394 0.05186 0.00000 0.05183 -2.08671 D8 -3.09390 0.00553 0.06898 0.00000 0.06961 -3.02429 D9 -1.15474 0.00192 0.02738 0.00000 0.02544 -1.12931 D10 0.97526 0.00749 0.10244 0.00000 0.10152 1.07678 D11 3.09453 -0.00492 -0.06853 0.00000 -0.06873 3.02580 D12 1.17376 0.00648 -0.01615 0.00000 -0.01495 1.15880 D13 -0.97288 -0.00821 -0.10197 0.00000 -0.10059 -1.07347 D14 -0.08038 -0.00196 -0.01832 0.00000 -0.01937 -0.09975 D15 -2.00116 0.00944 0.03405 0.00000 0.03441 -1.96675 D16 2.13539 -0.00525 -0.05176 0.00000 -0.05122 2.08417 D17 2.28437 -0.00782 0.00263 0.00000 0.00249 2.28685 D18 -0.96988 0.01376 0.03956 0.00000 0.03633 -0.93356 D19 -2.26596 -0.04410 -0.06033 0.00000 -0.06110 -2.32706 D20 0.30436 -0.00574 -0.01099 0.00000 -0.01265 0.29170 D21 -2.94989 0.01584 0.02595 0.00000 0.02119 -2.92870 D22 2.03721 -0.04202 -0.07394 0.00000 -0.07624 1.96098 D23 -1.94548 -0.00064 0.01636 0.00000 0.01491 -1.93057 D24 1.08345 0.02095 0.05329 0.00000 0.04875 1.13220 D25 -0.21263 -0.03692 -0.04660 0.00000 -0.04867 -0.26130 D26 0.87516 -0.00340 0.03007 0.00000 0.02570 0.90086 D27 -0.42863 -0.00762 -0.20604 0.00000 -0.20518 -0.63381 D28 -2.28337 -0.01265 -0.00194 0.00000 -0.00228 -2.28565 D29 3.00498 -0.00750 0.04217 0.00000 0.03728 3.04226 D30 1.70119 -0.01172 -0.19394 0.00000 -0.19360 1.50759 D31 -0.15355 -0.01675 0.01015 0.00000 0.00931 -0.14424 D32 -1.14374 -0.01931 0.01858 0.00000 0.01153 -1.13221 D33 -2.44752 -0.02352 -0.21753 0.00000 -0.21935 -2.66688 D34 1.98092 -0.02856 -0.01343 0.00000 -0.01645 1.96447 D35 0.97735 -0.00403 -0.01875 0.00000 -0.01623 0.96112 D36 -2.15749 0.01101 0.00662 0.00000 0.00815 -2.14934 D37 2.66898 0.01493 0.00621 0.00000 0.00606 2.67504 D38 2.96764 -0.00417 -0.00308 0.00000 0.00141 2.96904 D39 -0.16721 0.01087 0.02229 0.00000 0.02580 -0.14141 D40 -1.62392 0.01478 0.02188 0.00000 0.02370 -1.60022 D41 -1.06806 -0.00931 -0.03158 0.00000 -0.02571 -1.09377 D42 2.08028 0.00574 -0.00621 0.00000 -0.00132 2.07896 D43 0.62357 0.00965 -0.00661 0.00000 -0.00342 0.62016 D44 0.49845 0.01023 0.22464 0.00000 0.22325 0.72170 D45 2.32990 0.01462 -0.00200 0.00000 -0.00180 2.32809 D46 -0.87427 0.00494 -0.03275 0.00000 -0.02838 -0.90266 D47 -1.63876 0.00887 0.20404 0.00000 0.20397 -1.43479 D48 0.19268 0.01326 -0.02260 0.00000 -0.02108 0.17160 D49 -3.01149 0.00358 -0.05336 0.00000 -0.04766 -3.05915 D50 2.49986 0.01371 0.21678 0.00000 0.21894 2.71880 D51 -1.95188 0.01809 -0.00986 0.00000 -0.00611 -1.95799 D52 1.12714 0.00842 -0.04061 0.00000 -0.03269 1.09445 D53 -0.00457 -0.00563 -0.01160 0.00000 -0.01127 -0.01584 D54 3.12589 -0.03028 -0.05381 0.00000 -0.05044 3.07545 D55 -1.77604 -0.00145 -0.01454 0.00000 -0.01452 -1.79055 D56 2.94134 0.02547 0.04356 0.00000 0.04204 2.98338 D57 -0.21139 0.00082 0.00134 0.00000 0.00287 -0.20852 D58 1.16987 0.02965 0.04062 0.00000 0.03879 1.20866 D59 1.94656 -0.00649 0.00063 0.00000 -0.00023 1.94633 D60 -1.20617 -0.03115 -0.04159 0.00000 -0.03940 -1.24557 D61 0.17509 -0.00232 -0.00232 0.00000 -0.00348 0.17161 D62 2.23692 0.02063 0.04532 0.00000 0.04470 2.28162 D63 -2.08753 0.00763 0.00045 0.00000 0.00016 -2.08737 D64 0.58190 0.01466 0.00305 0.00000 0.00332 0.58523 D65 -2.50695 0.00031 -0.02151 0.00000 -0.02233 -2.52927 D66 -0.67622 0.00698 0.02508 0.00000 0.02193 -0.65429 D67 1.86554 -0.00683 -0.00149 0.00000 -0.00239 1.86315 D68 -0.00515 -0.00477 -0.00485 0.00000 -0.00546 -0.01061 D69 1.79266 0.00635 -0.02761 0.00000 -0.03533 1.75733 D70 -3.11547 0.01056 0.05409 0.00000 0.05025 -3.06522 D71 -1.81231 -0.01095 0.02101 0.00000 0.02839 -1.78393 D72 -0.01450 0.00017 -0.00174 0.00000 -0.00149 -0.01598 D73 1.36055 0.00439 0.07995 0.00000 0.08409 1.44465 D74 3.01928 -0.01557 -0.06592 0.00000 -0.06246 2.95683 D75 -1.46609 -0.00445 -0.08867 0.00000 -0.09233 -1.55842 D76 -0.09104 -0.00023 -0.00698 0.00000 -0.00675 -0.09778 D77 0.90597 -0.00805 -0.03493 0.00000 -0.03151 0.87446 D78 2.62870 -0.00760 0.00386 0.00000 0.00186 2.63056 D79 -2.33387 0.03058 0.01029 0.00000 0.00625 -2.32762 D80 -1.09868 0.00564 0.03302 0.00000 0.02994 -1.06874 D81 2.88312 0.01306 -0.00119 0.00000 -0.00367 2.87946 D82 -1.23828 0.03583 0.04113 0.00000 0.04570 -1.19258 Item Value Threshold Converged? Maximum Force 0.238635 0.000450 NO RMS Force 0.035045 0.000300 NO Maximum Displacement 0.725305 0.001800 NO RMS Displacement 0.135001 0.001200 NO Predicted change in Energy=-1.792181D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.939691 -1.189178 0.033168 2 1 0 -7.010530 -1.168761 -0.036746 3 6 0 -5.211577 0.006467 0.009879 4 1 0 -5.728912 0.942494 -0.072998 5 6 0 -3.613424 -0.010653 0.083670 6 1 0 -3.210033 0.994603 -0.063890 7 6 0 -5.175328 -2.573694 0.133077 8 1 0 -5.863523 -3.414744 0.022059 9 6 0 -3.208551 -0.693836 -1.273319 10 1 0 -2.444670 -0.096091 -1.757154 11 6 0 -4.393110 -2.584855 -1.221942 12 1 0 -4.657233 -3.490480 -1.790630 13 6 0 -4.423269 -2.579430 1.427163 14 1 0 -5.064491 -2.186866 2.016079 15 1 0 -4.630581 -3.545754 1.877219 16 6 0 -3.256364 -0.635480 1.385312 17 1 0 -3.908346 -0.324742 1.931540 18 1 0 -2.528963 0.036301 1.833222 19 8 0 -3.223308 -3.463875 -0.835117 20 8 0 -2.250231 -1.691423 -1.150089 21 6 0 -2.042026 -2.968477 -1.542430 22 1 0 -0.932265 -2.978597 -1.299674 23 1 0 -2.283059 -4.282976 -1.549099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073313 0.000000 3 C 1.400092 2.149317 0.000000 4 H 2.144697 2.470072 1.072684 0.000000 5 C 2.608254 3.591106 1.599948 2.325580 0.000000 6 H 3.497049 4.373175 2.233391 2.519435 1.093178 7 C 1.584651 2.317465 2.583355 3.565460 3.001860 8 H 2.226897 2.522602 3.482795 4.360353 4.081001 9 C 3.067800 4.026129 2.479746 3.235826 1.572286 10 H 4.076182 4.995748 3.284616 3.834226 2.182182 11 C 2.432104 3.203264 2.983659 3.942922 2.989824 12 H 3.204205 3.742258 3.972124 4.873399 4.087999 13 C 2.485067 3.290431 3.052373 4.044643 3.009890 14 H 2.386062 3.006276 2.976101 3.820810 3.252030 15 H 3.266151 3.870079 4.054971 5.015381 4.092476 16 C 3.055343 4.049741 2.475232 3.275693 1.487338 17 H 2.911602 3.769623 2.345398 2.989736 1.897433 18 H 4.046610 5.003338 3.243746 3.833345 2.058930 19 O 3.647863 4.499777 4.087849 5.125911 3.594593 20 O 3.906975 4.916620 3.605263 4.494314 2.491072 21 C 4.565107 5.494733 4.615843 5.572078 3.723199 22 H 5.482044 6.466514 5.379410 6.315656 4.232133 23 H 5.044415 5.859568 5.422726 6.431044 4.763250 6 7 8 9 10 6 H 0.000000 7 C 4.078471 0.000000 8 H 5.146915 1.092383 0.000000 9 C 2.076909 3.062683 4.016244 0.000000 10 H 2.154655 4.143426 5.086021 1.083932 0.000000 11 C 3.943765 1.564630 2.097229 2.231988 3.205747 12 H 5.019163 2.193072 2.178695 3.191788 4.051967 13 C 4.058188 1.496758 2.178623 3.510500 4.496855 14 H 4.229306 1.925517 2.474318 4.061255 5.046988 15 H 5.138162 2.069705 2.231351 4.481238 5.466904 16 C 2.181629 3.001198 4.047227 2.659702 3.290119 17 H 2.491998 3.146029 4.125160 3.301070 3.975058 18 H 2.231867 4.087275 5.129260 3.262750 3.593804 19 O 4.524709 2.353764 2.776310 2.804524 3.577484 20 O 3.052176 3.313775 4.171288 1.388791 1.717969 21 C 4.388203 3.575018 4.153386 2.570445 2.908406 22 H 4.743597 4.496699 5.123915 3.225260 3.287171 23 H 5.560393 3.757204 4.005258 3.716788 4.195165 11 12 13 14 15 11 C 0.000000 12 H 1.101510 0.000000 13 C 2.649283 3.352454 0.000000 14 H 3.330755 4.044292 0.955036 0.000000 15 H 3.253386 3.668362 1.085961 1.433226 0.000000 16 C 3.448192 4.494449 2.267677 2.464546 3.255785 17 H 3.909931 4.943408 2.367099 2.193473 3.301438 18 H 4.436162 5.486349 3.255046 3.377101 4.153294 19 O 1.513521 1.723326 2.709256 3.626297 3.056778 20 O 2.322781 3.072549 3.486098 4.264990 4.274248 21 C 2.403637 2.678320 3.826247 4.733835 4.327570 22 H 3.484038 3.791893 4.447706 5.356898 4.908346 23 H 2.728179 2.514576 4.042365 4.984029 4.218295 16 17 18 19 20 16 C 0.000000 17 H 0.905540 0.000000 18 H 1.086750 1.429236 0.000000 19 O 3.596000 4.240026 4.455713 0.000000 20 O 2.924992 3.756806 3.458737 2.046380 0.000000 21 C 3.935628 4.747731 4.545418 1.463262 1.352090 22 H 4.254502 5.132324 4.631856 2.387506 1.848304 23 H 4.781456 5.515798 5.491514 1.436929 2.622296 21 22 23 21 C 0.000000 22 H 1.136047 0.000000 23 H 1.336432 1.894271 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 -1.805557 -0.859304 -0.850097 2 1 0 -2.483403 -1.467217 -1.418400 3 6 0 -1.995955 0.525940 -0.778647 4 1 0 -2.824705 0.975789 -1.289980 5 6 0 -0.976651 1.447794 0.040521 6 1 0 -1.209569 2.505585 -0.107351 7 6 0 -0.568958 -1.522256 -0.113595 8 1 0 -0.486703 -2.584251 -0.355881 9 6 0 0.353437 1.319293 -0.787993 10 1 0 0.755699 2.309478 -0.968628 11 6 0 0.625715 -0.892982 -0.904062 12 1 0 1.250677 -1.696296 -1.325291 13 6 0 -0.719049 -1.249811 1.350485 14 1 0 -1.655627 -1.392849 1.470709 15 1 0 -0.530796 -2.199867 1.841671 16 6 0 -1.037688 0.992921 1.455278 17 1 0 -1.913558 0.783923 1.551062 18 1 0 -1.166292 1.899712 2.040271 19 8 0 1.697638 -0.951020 0.162876 20 8 0 1.485736 1.075987 -0.021546 21 6 0 2.542818 0.233487 0.008764 22 1 0 3.154053 0.850212 0.741325 23 1 0 3.134560 -0.954448 0.165929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6992529 1.1669310 0.9541822 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 378.4772179340 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.006324 0.013153 0.008439 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.543617562649 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0147 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 0.055828410 0.037599288 -0.000039135 2 1 0.000007677 -0.005370003 0.000986563 3 6 -0.003990710 -0.065230069 -0.001828191 4 1 0.005654472 0.003185579 0.000642738 5 6 -0.056178791 -0.036324503 -0.070955620 6 1 0.000773767 0.012204211 0.008803212 7 6 -0.001980943 0.071073308 -0.064112107 8 1 -0.009252281 -0.007009462 0.008185251 9 6 -0.004557258 -0.071799065 0.039637433 10 1 -0.028235493 0.029805531 -0.040559281 11 6 0.037687433 -0.030793711 0.056851200 12 1 -0.029955061 0.027476305 -0.036789534 13 6 0.014125518 0.016916149 -0.044321598 14 1 -0.037003079 0.061367166 0.070087585 15 1 0.053119328 -0.021561311 0.002638954 16 6 0.013387477 -0.033248979 -0.053655083 17 1 -0.093650584 0.012335831 0.089936757 18 1 0.044498735 -0.033649391 0.005242317 19 8 -0.028742320 0.003515876 0.045331025 20 8 0.054938595 0.030996609 0.002878188 21 6 0.022460634 -0.011600875 0.011685816 22 1 -0.011065212 -0.008631270 0.017728393 23 1 0.002129683 0.018742787 -0.048374883 ------------------------------------------------------------------- Cartesian Forces: Max 0.093650584 RMS 0.037616506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125911167 RMS 0.020700428 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 --- 0.00653 0.00829 0.00886 0.01183 0.01384 Eigenvalues --- 0.01436 0.01652 0.01906 0.02511 0.03432 Eigenvalues --- 0.04133 0.04550 0.05145 0.05393 0.05602 Eigenvalues --- 0.05866 0.05945 0.06232 0.06376 0.06981 Eigenvalues --- 0.07791 0.08158 0.08563 0.08875 0.09528 Eigenvalues --- 0.10086 0.11274 0.11730 0.12076 0.12478 Eigenvalues --- 0.13244 0.15064 0.15367 0.15857 0.15930 Eigenvalues --- 0.15999 0.16024 0.17216 0.17374 0.18585 Eigenvalues --- 0.23074 0.24042 0.24374 0.25061 0.36630 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37431 0.41598 0.46722 0.47373 0.48485 Eigenvalues --- 0.54051 0.84280 1.40015 RFO step: Lambda=-1.71080234D-01 EMin= 6.52835797D-03 Quartic linear search produced a step of -0.30688. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.06981983 RMS(Int)= 0.01238853 Iteration 2 RMS(Cart)= 0.01686412 RMS(Int)= 0.00174318 Iteration 3 RMS(Cart)= 0.00011295 RMS(Int)= 0.00174124 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00174124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 -0.00017 -0.00101 0.00061 -0.00040 2.02787 R2 2.64579 -0.06841 -0.01340 -0.08950 -0.10253 2.54326 R3 2.99456 -0.03456 -0.00289 -0.07835 -0.08090 2.91366 R4 2.02708 0.00000 -0.00082 0.00069 -0.00013 2.02695 R5 3.02346 -0.03537 -0.00654 -0.08077 -0.08727 2.93619 R6 2.06581 0.01032 -0.00710 0.02096 0.01386 2.07967 R7 2.97119 -0.02038 0.00376 -0.04359 -0.03978 2.93141 R8 2.81066 0.02979 -0.04247 0.06481 0.02205 2.83271 R9 2.06431 0.01039 -0.00685 0.02086 0.01400 2.07831 R10 2.95672 -0.02383 0.00497 -0.04203 -0.03696 2.91976 R11 2.82846 0.02198 -0.03902 0.05485 0.01575 2.84421 R12 2.04833 0.01464 -0.00427 0.02468 0.02041 2.06875 R13 4.21785 -0.03123 -0.02278 -0.08374 -0.10618 4.11167 R14 2.62443 0.01491 0.01172 0.00844 0.02073 2.64516 R15 2.08155 0.00359 -0.00965 0.01270 0.00305 2.08460 R16 2.86014 -0.00590 -0.04281 0.02260 -0.02078 2.83936 R17 1.80476 0.09329 0.03520 0.14160 0.17679 1.98155 R18 2.05217 0.01014 -0.00489 0.01773 0.01284 2.06501 R19 4.28529 -0.07817 -0.17017 -0.17437 -0.34525 3.94004 R20 1.71122 0.12591 0.05035 0.18758 0.23792 1.94915 R21 2.05366 0.01114 -0.00513 0.01932 0.01420 2.06785 R22 2.76517 0.04045 -0.09796 0.07247 -0.02577 2.73940 R23 2.55508 0.00098 -0.07396 0.03605 -0.03758 2.51750 R24 2.14682 -0.00694 -0.02022 0.00462 -0.01560 2.13121 R25 2.52549 -0.01858 -0.08157 0.02968 -0.05188 2.47361 A1 2.09615 0.00410 -0.00066 0.01889 0.01819 2.11434 A2 2.09667 -0.00684 0.00689 -0.01437 -0.00752 2.08915 A3 2.09016 0.00277 -0.00627 -0.00448 -0.01047 2.07969 A4 2.08939 0.00307 0.00138 0.01739 0.01885 2.10824 A5 2.10547 0.00711 -0.01030 0.00383 -0.00651 2.09895 A6 2.08822 -0.01016 0.00881 -0.02113 -0.01223 2.07598 A7 1.93107 -0.00206 -0.01161 -0.01503 -0.02648 1.90458 A8 1.79472 0.00931 0.00662 0.02554 0.03260 1.82733 A9 1.85944 -0.00014 0.00549 0.01155 0.01747 1.87691 A10 1.75997 -0.00191 0.01583 -0.00080 0.01484 1.77481 A11 1.99968 -0.00111 0.01094 -0.00557 0.00506 2.00474 A12 2.10709 -0.00323 -0.02809 -0.01472 -0.04325 2.06384 A13 1.94163 -0.00017 -0.01273 -0.00795 -0.02072 1.92092 A14 1.76479 0.00519 0.01235 0.01380 0.02621 1.79100 A15 1.87572 0.00247 0.00179 0.01530 0.01752 1.89324 A16 1.79410 0.00231 0.01103 0.00991 0.02065 1.81475 A17 1.98391 -0.00230 0.01354 -0.00702 0.00627 1.99018 A18 2.09156 -0.00667 -0.02668 -0.02282 -0.04957 2.04199 A19 1.90403 0.00473 0.00639 0.01404 0.01995 1.92398 A20 1.78402 -0.01178 -0.00151 -0.02331 -0.02467 1.75934 A21 1.99679 -0.01275 -0.00080 -0.03737 -0.03746 1.95932 A22 2.58965 0.00897 -0.00652 0.01785 0.00956 2.59920 A23 1.52021 -0.00256 0.01415 0.00384 0.01878 1.53899 A24 1.32389 0.02421 -0.02644 0.07302 0.04620 1.37009 A25 1.85378 -0.00057 -0.01262 0.00031 -0.01227 1.84151 A26 1.91039 0.01558 0.00646 0.04185 0.04704 1.95742 A27 1.74082 0.00303 0.00195 0.01749 0.01931 1.76013 A28 2.51827 -0.01565 0.00637 -0.04494 -0.03918 2.47908 A29 1.65865 0.00521 -0.00448 0.00181 -0.00301 1.65565 A30 1.40989 0.00390 -0.00204 0.03704 0.03607 1.44595 A31 1.76625 0.02109 0.03371 0.07244 0.10264 1.86889 A32 1.83983 0.03136 -0.01452 0.09193 0.07542 1.91525 A33 1.81246 -0.00121 0.02523 -0.00219 0.02205 1.83450 A34 1.55283 0.01392 0.05908 0.04119 0.09237 1.64520 A35 1.57531 -0.01901 -0.08643 -0.04698 -0.13356 1.44175 A36 2.62334 -0.03177 -0.00946 -0.09711 -0.10477 2.51857 A37 1.82631 -0.00338 0.02483 -0.00750 0.01645 1.84276 A38 1.78328 0.02211 0.03214 0.07441 0.10224 1.88552 A39 1.83558 0.03171 -0.01372 0.09251 0.07686 1.91244 A40 1.48322 -0.01843 -0.07946 -0.04165 -0.12031 1.36291 A41 2.61941 -0.02913 -0.01061 -0.08873 -0.09772 2.52169 A42 1.59198 0.01059 0.05268 0.02929 0.07481 1.66679 A43 1.87946 -0.00345 0.00655 0.00005 0.00430 1.88376 A44 2.43251 -0.03853 0.01111 -0.10424 -0.09529 2.33722 A45 1.62602 0.00152 0.00928 0.00488 0.01418 1.64020 A46 2.32171 -0.02199 -0.00968 -0.06694 -0.07818 2.24353 A47 1.07448 0.03176 -0.05209 0.11922 0.07036 1.14484 A48 1.66778 -0.00609 -0.01220 -0.00683 -0.02037 1.64741 A49 2.69675 0.03572 -0.04376 0.13422 0.08819 2.78494 A50 1.74009 -0.01131 0.02898 -0.04536 -0.01453 1.72556 D1 0.00549 0.00106 -0.00090 0.00247 0.00175 0.00724 D2 -3.12005 -0.00054 -0.01591 -0.00358 -0.01935 -3.13940 D3 3.12520 0.00203 0.01422 0.00408 0.01842 -3.13957 D4 -0.00034 0.00043 -0.00080 -0.00197 -0.00268 -0.00302 D5 0.09542 -0.00149 -0.00611 -0.00572 -0.01168 0.08374 D6 1.99040 0.00352 0.00744 0.00930 0.01663 2.00703 D7 -2.08671 -0.00020 -0.01591 -0.00230 -0.01793 -2.10463 D8 -3.02429 -0.00259 -0.02136 -0.00776 -0.02843 -3.05272 D9 -1.12931 0.00242 -0.00781 0.00727 -0.00012 -1.12943 D10 1.07678 -0.00131 -0.03115 -0.00434 -0.03468 1.04209 D11 3.02580 0.00382 0.02109 0.01317 0.03373 3.05953 D12 1.15880 0.00238 0.00459 0.00754 0.01195 1.17075 D13 -1.07347 0.00106 0.03087 0.00455 0.03481 -1.03866 D14 -0.09975 0.00210 0.00594 0.00677 0.01273 -0.08702 D15 -1.96675 0.00066 -0.01056 0.00115 -0.00905 -1.97580 D16 2.08417 -0.00066 0.01572 -0.00185 0.01381 2.09797 D17 2.28685 -0.00797 -0.00076 -0.05618 -0.05647 2.23038 D18 -0.93356 0.00642 -0.01115 0.00630 -0.00481 -0.93836 D19 -2.32706 -0.01364 0.01875 -0.05950 -0.04042 -2.36749 D20 0.29170 -0.00803 0.00388 -0.04779 -0.04380 0.24790 D21 -2.92870 0.00636 -0.00650 0.01469 0.00786 -2.92084 D22 1.96098 -0.01370 0.02340 -0.05110 -0.02775 1.93322 D23 -1.93057 -0.00259 -0.00458 -0.02931 -0.03404 -1.96461 D24 1.13220 0.01181 -0.01496 0.03317 0.01763 1.14983 D25 -0.26130 -0.00825 0.01494 -0.03262 -0.01799 -0.27929 D26 0.90086 -0.00474 -0.00789 -0.00185 -0.00885 0.89201 D27 -0.63381 0.00978 0.06297 0.02473 0.08998 -0.54383 D28 -2.28565 -0.01545 0.00070 -0.05002 -0.05360 -2.33925 D29 3.04226 -0.00819 -0.01144 -0.01615 -0.02656 3.01570 D30 1.50759 0.00633 0.05941 0.01043 0.07227 1.57986 D31 -0.14424 -0.01890 -0.00286 -0.06432 -0.07132 -0.21556 D32 -1.13221 -0.01492 -0.00354 -0.03576 -0.03802 -1.17023 D33 -2.66688 -0.00040 0.06732 -0.00918 0.06081 -2.60607 D34 1.96447 -0.02563 0.00505 -0.08393 -0.08277 1.88170 D35 0.96112 -0.00579 0.00498 -0.00064 0.00408 0.96520 D36 -2.14934 0.00786 -0.00250 0.05796 0.05726 -2.09208 D37 2.67504 0.00060 -0.00186 0.00693 0.00418 2.67922 D38 2.96904 -0.00346 -0.00043 -0.00126 -0.00187 2.96717 D39 -0.14141 0.01019 -0.00792 0.05734 0.05131 -0.09011 D40 -1.60022 0.00293 -0.00727 0.00630 -0.00178 -1.60199 D41 -1.09377 -0.00933 0.00789 -0.01842 -0.01075 -1.10452 D42 2.07896 0.00432 0.00040 0.04018 0.04243 2.12139 D43 0.62016 -0.00294 0.00105 -0.01086 -0.01065 0.60950 D44 0.72170 -0.00919 -0.06851 -0.02436 -0.09495 0.62675 D45 2.32809 0.01803 0.00055 0.05883 0.06352 2.39161 D46 -0.90266 0.00562 0.00871 0.00685 0.01513 -0.88752 D47 -1.43479 -0.00925 -0.06259 -0.02072 -0.08555 -1.52034 D48 0.17160 0.01797 0.00647 0.06247 0.07292 0.24452 D49 -3.05915 0.00557 0.01463 0.01049 0.02453 -3.03462 D50 2.71880 -0.00456 -0.06719 -0.00840 -0.07823 2.64058 D51 -1.95799 0.02265 0.00187 0.07479 0.08024 -1.87775 D52 1.09445 0.01025 0.01003 0.02281 0.03185 1.12630 D53 -0.01584 -0.00020 0.00346 -0.00487 -0.00164 -0.01747 D54 3.07545 -0.02089 0.01548 -0.09570 -0.07848 2.99697 D55 -1.79055 -0.00495 0.00446 -0.02389 -0.01915 -1.80970 D56 2.98338 0.02407 -0.01290 0.10507 0.09138 3.07476 D57 -0.20852 0.00338 -0.00088 0.01424 0.01454 -0.19398 D58 1.20866 0.01932 -0.01190 0.08605 0.07387 1.28253 D59 1.94633 -0.00815 0.00007 -0.02993 -0.03036 1.91596 D60 -1.24557 -0.02883 0.01209 -0.12076 -0.10720 -1.35278 D61 0.17161 -0.01289 0.00107 -0.04895 -0.04787 0.12373 D62 2.28162 0.01016 -0.01372 0.04329 0.02952 2.31115 D63 -2.08737 0.01281 -0.00005 0.05651 0.05537 -2.03200 D64 0.58523 0.01048 -0.00102 0.03087 0.03141 0.61664 D65 -2.52927 0.00855 0.00685 0.02793 0.03473 -2.49454 D66 -0.65429 0.00950 -0.00673 0.03118 0.02431 -0.62998 D67 1.86315 -0.00751 0.00073 -0.01751 -0.01667 1.84648 D68 -0.01061 -0.00184 0.00168 -0.00592 -0.00413 -0.01474 D69 1.75733 0.01656 0.01084 0.06095 0.07172 1.82905 D70 -3.06522 0.01378 -0.01542 0.07191 0.05463 -3.01059 D71 -1.78393 -0.01873 -0.00871 -0.06865 -0.07680 -1.86073 D72 -0.01598 -0.00032 0.00046 -0.00178 -0.00096 -0.01694 D73 1.44465 -0.00311 -0.02581 0.00918 -0.01804 1.42660 D74 2.95683 -0.01493 0.01917 -0.07380 -0.05300 2.90383 D75 -1.55842 0.00348 0.02833 -0.00693 0.02285 -1.53557 D76 -0.09778 0.00069 0.00207 0.00403 0.00576 -0.09202 D77 0.87446 0.00918 0.00967 0.01716 0.02982 0.90428 D78 2.63056 -0.00290 -0.00057 -0.00311 -0.00140 2.62916 D79 -2.32762 0.03152 -0.00192 0.10914 0.09880 -2.22882 D80 -1.06874 -0.00356 -0.00919 -0.01359 -0.02491 -1.09365 D81 2.87946 0.01960 0.00113 0.05487 0.05540 2.93485 D82 -1.19258 0.03091 -0.01402 0.13240 0.12108 -1.07150 Item Value Threshold Converged? Maximum Force 0.125911 0.000450 NO RMS Force 0.020700 0.000300 NO Maximum Displacement 0.375550 0.001800 NO RMS Displacement 0.081247 0.001200 NO Predicted change in Energy=-1.255048D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.927671 -1.170980 0.001455 2 1 0 -6.999415 -1.163897 -0.052027 3 6 0 -5.221472 -0.025830 -0.033069 4 1 0 -5.716686 0.922637 -0.108441 5 6 0 -3.669942 -0.060117 0.042864 6 1 0 -3.280052 0.961065 -0.084827 7 6 0 -5.177241 -2.513248 0.113005 8 1 0 -5.887214 -3.349782 0.037543 9 6 0 -3.225841 -0.734018 -1.281884 10 1 0 -2.481285 -0.113788 -1.791192 11 6 0 -4.389845 -2.571068 -1.215117 12 1 0 -4.664018 -3.449593 -1.823315 13 6 0 -4.372289 -2.505391 1.384731 14 1 0 -4.935290 -1.988133 2.102379 15 1 0 -4.467228 -3.470956 1.887507 16 6 0 -3.295402 -0.720731 1.335276 17 1 0 -4.029625 -0.507213 2.027522 18 1 0 -2.511899 -0.139246 1.830662 19 8 0 -3.231067 -3.441726 -0.819188 20 8 0 -2.224862 -1.691456 -1.080196 21 6 0 -2.048470 -2.945182 -1.494706 22 1 0 -0.973235 -2.996820 -1.158382 23 1 0 -2.269433 -4.224572 -1.661302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073101 0.000000 3 C 1.345837 2.111075 0.000000 4 H 2.107089 2.449939 1.072617 0.000000 5 C 2.516560 3.508950 1.553766 2.275492 0.000000 6 H 3.400434 4.283714 2.178475 2.437052 1.100514 7 C 1.541841 2.273390 2.492096 3.485017 2.880056 8 H 2.179476 2.454201 3.390701 4.278312 3.967143 9 C 3.022876 3.992143 2.458376 3.213376 1.551234 10 H 4.026018 4.953880 3.256894 3.791260 2.186218 11 C 2.409399 3.184771 2.926957 3.897591 2.899251 12 H 3.180988 3.716981 3.903574 4.813035 3.994917 13 C 2.472513 3.281108 2.979848 3.973455 2.876328 14 H 2.463014 3.095390 2.914219 3.737765 3.091918 15 H 3.313605 3.936532 4.015768 4.984839 3.958813 16 C 2.985071 3.980040 2.462723 3.263066 1.499006 17 H 2.854490 3.684482 2.428634 3.074571 2.065946 18 H 4.009735 4.973150 3.290614 3.893376 2.131559 19 O 3.619588 4.469618 4.030886 5.072586 3.517247 20 O 3.892514 4.912414 3.584754 4.468851 2.451691 21 C 4.520453 5.455837 4.552685 5.507955 3.649232 22 H 5.406048 6.395191 5.304774 6.242183 4.164066 23 H 5.046969 5.859200 5.384711 6.386603 4.712568 6 7 8 9 10 6 H 0.000000 7 C 3.963497 0.000000 8 H 5.039411 1.099793 0.000000 9 C 2.075859 2.986525 3.958031 0.000000 10 H 2.169106 4.080631 5.041456 1.094735 0.000000 11 C 3.871067 1.545071 2.101825 2.175802 3.164283 12 H 4.938786 2.211216 2.229117 3.120232 3.986596 13 C 3.920319 1.505090 2.196113 3.400433 4.402516 14 H 4.027586 2.071689 2.650244 3.993527 4.969427 15 H 4.994227 2.137799 2.335255 4.367713 5.361658 16 C 2.201219 2.872000 3.913248 2.618119 3.287244 17 H 2.679499 3.001095 3.935842 3.413162 4.139410 18 H 2.338769 3.961095 4.991550 3.248294 3.622073 19 O 4.463883 2.349180 2.792411 2.746962 3.547131 20 O 3.023252 3.288710 4.172794 1.399760 1.749373 21 C 4.331664 3.544081 4.153004 2.514109 2.879588 22 H 4.705186 4.418589 5.069715 3.195271 3.314594 23 H 5.513389 3.812104 4.091414 3.639045 4.118289 11 12 13 14 15 11 C 0.000000 12 H 1.103124 0.000000 13 C 2.600737 3.356812 0.000000 14 H 3.412199 4.197681 1.048591 0.000000 15 H 3.231419 3.716098 1.092755 1.569718 0.000000 16 C 3.335575 4.392778 2.084980 2.209975 3.040045 17 H 3.860565 4.887637 2.126808 1.737515 2.999145 18 H 4.326339 5.379736 3.042786 3.060235 3.863526 19 O 1.502522 1.749766 2.652616 3.681421 2.975760 20 O 2.340742 3.097217 3.368947 4.190850 4.123359 21 C 2.387503 2.683935 3.726219 4.710487 4.191204 22 H 3.443502 3.777435 4.273464 5.229521 4.659424 23 H 2.725675 2.522078 4.081164 5.125792 4.241731 16 17 18 19 20 16 C 0.000000 17 H 1.031444 0.000000 18 H 1.094262 1.574054 0.000000 19 O 3.471263 4.165671 4.294797 0.000000 20 O 2.814759 3.783849 3.311321 2.035687 0.000000 21 C 3.809438 4.719614 4.375628 1.449626 1.332202 22 H 4.097727 5.068495 4.412211 2.326112 1.810153 23 H 4.723240 5.524894 5.379823 1.498914 2.599298 21 22 23 21 C 0.000000 22 H 1.127790 0.000000 23 H 1.308976 1.854840 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 -1.831330 -0.795475 -0.823130 2 1 0 -2.537772 -1.403509 -1.354898 3 6 0 -1.968755 0.542082 -0.765381 4 1 0 -2.794020 1.030550 -1.245843 5 6 0 -0.932038 1.403065 0.007998 6 1 0 -1.170919 2.468044 -0.133019 7 6 0 -0.632060 -1.458618 -0.116542 8 1 0 -0.615087 -2.536592 -0.333865 9 6 0 0.380612 1.264825 -0.806968 10 1 0 0.788424 2.253994 -1.038654 11 6 0 0.574443 -0.900163 -0.903765 12 1 0 1.167292 -1.699946 -1.378908 13 6 0 -0.701721 -1.130224 1.350633 14 1 0 -1.716154 -1.118826 1.615849 15 1 0 -0.473792 -2.022007 1.939602 16 6 0 -0.934083 0.940102 1.433719 17 1 0 -1.884492 0.609930 1.660843 18 1 0 -0.962083 1.807152 2.100688 19 8 0 1.653203 -0.978184 0.139193 20 8 0 1.493704 1.047344 0.013431 21 6 0 2.507167 0.183117 -0.014242 22 1 0 3.104468 0.725264 0.773931 23 1 0 3.145464 -0.959603 -0.000647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7849398 1.1894666 0.9969759 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 381.9483351257 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.002423 -0.007250 0.011854 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.404331836379 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0109 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 0.014873437 0.003582267 0.002036588 2 1 -0.004132448 -0.005188077 0.000276713 3 6 0.008109651 -0.013465009 -0.000624019 4 1 0.003116709 0.006640571 -0.000416048 5 6 -0.032063417 -0.021580126 -0.040565820 6 1 0.003032885 0.009345323 0.010710636 7 6 -0.001749453 0.043488805 -0.040085026 8 1 -0.005214743 -0.007032073 0.008936106 9 6 -0.006502810 -0.069948892 0.030660423 10 1 -0.032267525 0.020346952 -0.037074537 11 6 0.048912178 -0.026054054 0.046376162 12 1 -0.026381485 0.029660826 -0.032765244 13 6 -0.000958232 0.040697197 -0.006849286 14 1 -0.014378566 0.019330910 0.025454616 15 1 0.044497378 -0.004922563 -0.007591519 16 6 -0.031953451 -0.023771261 -0.007986300 17 1 -0.028614664 0.009713567 0.031798533 18 1 0.024801593 -0.036361076 -0.005230608 19 8 -0.047635339 -0.001668465 0.043747759 20 8 0.049702233 0.052431586 0.001965909 21 6 0.027262806 -0.044437960 0.013476700 22 1 -0.004230432 -0.011714830 0.014179209 23 1 0.011773697 0.030906385 -0.050430946 ------------------------------------------------------------------- Cartesian Forces: Max 0.069948892 RMS 0.027187803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063378455 RMS 0.013881658 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= -1.39D-01 DEPred=-1.26D-01 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 8.4853D-01 2.3041D+00 Trust test= 1.11D+00 RLast= 7.68D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00843 0.00982 0.01223 0.01423 Eigenvalues --- 0.01466 0.01945 0.01969 0.02644 0.03538 Eigenvalues --- 0.04171 0.04609 0.05163 0.05301 0.05442 Eigenvalues --- 0.05596 0.05993 0.06282 0.06354 0.06898 Eigenvalues --- 0.07656 0.08080 0.08260 0.08624 0.09286 Eigenvalues --- 0.10080 0.10872 0.11213 0.12067 0.12387 Eigenvalues --- 0.12615 0.13191 0.15019 0.15711 0.15923 Eigenvalues --- 0.15995 0.16000 0.17407 0.17479 0.18452 Eigenvalues --- 0.22899 0.24210 0.24404 0.25438 0.35890 Eigenvalues --- 0.37074 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37379 Eigenvalues --- 0.39148 0.42452 0.46342 0.48096 0.51667 Eigenvalues --- 0.54721 0.84645 1.39722 RFO step: Lambda=-1.12849235D-01 EMin= 6.68535246D-03 Quartic linear search produced a step of 1.32362. Iteration 1 RMS(Cart)= 0.09894796 RMS(Int)= 0.04407929 Iteration 2 RMS(Cart)= 0.04076813 RMS(Int)= 0.01898410 Iteration 3 RMS(Cart)= 0.02032808 RMS(Int)= 0.01123124 Iteration 4 RMS(Cart)= 0.00021892 RMS(Int)= 0.01122982 Iteration 5 RMS(Cart)= 0.00001024 RMS(Int)= 0.01122981 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.01122981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 0.00408 -0.00053 0.01678 0.01625 2.04412 R2 2.54326 -0.01653 -0.13570 0.05772 -0.07818 2.46508 R3 2.91366 -0.01616 -0.10708 0.01408 -0.09217 2.82149 R4 2.02695 0.00446 -0.00017 0.01806 0.01789 2.04485 R5 2.93619 -0.01835 -0.11551 0.00054 -0.11599 2.82021 R6 2.07967 0.00850 0.01835 0.01429 0.03264 2.11231 R7 2.93141 -0.00703 -0.05266 0.01100 -0.04343 2.88797 R8 2.83271 0.01179 0.02919 -0.01071 0.01939 2.85210 R9 2.07831 0.00810 0.01853 0.01256 0.03109 2.10940 R10 2.91976 -0.01064 -0.04892 0.00525 -0.04325 2.87651 R11 2.84421 0.00916 0.02084 -0.00712 0.01473 2.85893 R12 2.06875 0.00683 0.02702 0.00006 0.02708 2.09583 R13 4.11167 -0.02429 -0.14054 -0.17850 -0.32706 3.78461 R14 2.64516 0.01966 0.02744 0.05528 0.08987 2.73503 R15 2.08460 0.00100 0.00404 -0.00401 0.00003 2.08464 R16 2.83936 -0.00732 -0.02751 -0.01880 -0.05359 2.78576 R17 1.98155 0.03468 0.23401 -0.04366 0.19035 2.17190 R18 2.06501 -0.00301 0.01699 -0.03139 -0.01439 2.05062 R19 3.94004 -0.06338 -0.45698 -0.16877 -0.62251 3.31753 R20 1.94915 0.04372 0.31492 -0.07038 0.24454 2.19369 R21 2.06785 -0.00393 0.01879 -0.03703 -0.01824 2.04962 R22 2.73940 0.04959 -0.03411 0.05837 0.02718 2.76657 R23 2.51750 0.02107 -0.04975 0.03644 -0.00862 2.50888 R24 2.13121 0.00073 -0.02065 0.01336 -0.00730 2.12391 R25 2.47361 -0.02578 -0.06868 -0.07950 -0.14817 2.32543 A1 2.11434 0.00725 0.02407 0.03471 0.05925 2.17359 A2 2.08915 -0.00336 -0.00996 -0.00170 -0.01121 2.07794 A3 2.07969 -0.00390 -0.01385 -0.03305 -0.04804 2.03165 A4 2.10824 0.00638 0.02495 0.03471 0.06089 2.16913 A5 2.09895 -0.00094 -0.00862 -0.03201 -0.04345 2.05550 A6 2.07598 -0.00544 -0.01619 -0.00266 -0.01764 2.05835 A7 1.90458 -0.00442 -0.03506 -0.00912 -0.04525 1.85933 A8 1.82733 0.01259 0.04315 0.03798 0.08573 1.91306 A9 1.87691 -0.00021 0.02313 0.00086 0.02421 1.90113 A10 1.77481 0.00033 0.01964 0.01983 0.03617 1.81098 A11 2.00474 0.00125 0.00670 -0.00764 0.00087 2.00561 A12 2.06384 -0.00860 -0.05724 -0.03713 -0.09523 1.96861 A13 1.92092 -0.00296 -0.02742 -0.00438 -0.03320 1.88772 A14 1.79100 0.01081 0.03469 0.04443 0.08202 1.87302 A15 1.89324 0.00028 0.02319 -0.00639 0.01639 1.90963 A16 1.81475 0.00194 0.02733 0.01067 0.03290 1.84765 A17 1.99018 0.00164 0.00830 -0.00055 0.00931 1.99949 A18 2.04199 -0.01083 -0.06561 -0.03853 -0.10084 1.94115 A19 1.92398 0.00564 0.02641 0.03007 0.04840 1.97239 A20 1.75934 -0.00633 -0.03266 0.01491 -0.01585 1.74349 A21 1.95932 -0.01206 -0.04959 -0.03905 -0.09025 1.86907 A22 2.59920 0.00121 0.01265 -0.04178 -0.04175 2.55745 A23 1.53899 -0.00503 0.02485 -0.00119 0.03825 1.57724 A24 1.37009 0.02128 0.06115 0.06277 0.12266 1.49275 A25 1.84151 0.00023 -0.01624 0.01126 -0.00605 1.83546 A26 1.95742 0.01344 0.06226 0.05322 0.09716 2.05458 A27 1.76013 0.00017 0.02556 0.01328 0.03749 1.79762 A28 2.47908 -0.01514 -0.05187 -0.07395 -0.12399 2.35510 A29 1.65565 0.00836 -0.00398 0.03382 0.01979 1.67544 A30 1.44595 0.00157 0.04774 0.02298 0.08470 1.53065 A31 1.86889 0.00658 0.13586 -0.03428 0.09134 1.96024 A32 1.91525 0.02168 0.09982 0.04872 0.12973 2.04498 A33 1.83450 0.00312 0.02918 0.01654 0.04391 1.87841 A34 1.64520 0.00326 0.12227 -0.00690 0.09165 1.73686 A35 1.44175 -0.00430 -0.17678 0.07091 -0.10705 1.33470 A36 2.51857 -0.02688 -0.13868 -0.07827 -0.20742 2.31115 A37 1.84276 0.00121 0.02177 0.01016 0.03090 1.87366 A38 1.88552 0.00621 0.13533 -0.04415 0.07914 1.96466 A39 1.91244 0.02209 0.10174 0.05079 0.13482 2.04725 A40 1.36291 -0.00245 -0.15925 0.08392 -0.07319 1.28972 A41 2.52169 -0.02463 -0.12935 -0.06925 -0.19183 2.32986 A42 1.66679 0.00024 0.09902 -0.01797 0.06334 1.73014 A43 1.88376 -0.00198 0.00569 0.00417 -0.00435 1.87941 A44 2.33722 -0.03440 -0.12613 -0.10446 -0.24483 2.09238 A45 1.64020 -0.00431 0.01877 -0.01289 0.00063 1.64083 A46 2.24353 -0.01627 -0.10348 -0.05819 -0.16754 2.07599 A47 1.14484 0.04087 0.09313 0.15553 0.23948 1.38431 A48 1.64741 -0.00251 -0.02697 0.00494 -0.04168 1.60572 A49 2.78494 0.03628 0.11673 0.14119 0.22930 3.01424 A50 1.72556 -0.01663 -0.01924 -0.06423 -0.08809 1.63746 D1 0.00724 0.00052 0.00232 -0.00123 0.00159 0.00882 D2 -3.13940 0.00036 -0.02562 0.00832 -0.01576 3.12803 D3 -3.13957 0.00014 0.02438 -0.01165 0.01168 -3.12789 D4 -0.00302 -0.00003 -0.00355 -0.00210 -0.00566 -0.00868 D5 0.08374 -0.00157 -0.01545 -0.01162 -0.02433 0.05941 D6 2.00703 0.00461 0.02202 0.01973 0.03859 2.04562 D7 -2.10463 -0.00185 -0.02373 -0.00362 -0.02478 -2.12941 D8 -3.05272 -0.00122 -0.03763 -0.00146 -0.03406 -3.08678 D9 -1.12943 0.00496 -0.00016 0.02989 0.02886 -1.10057 D10 1.04209 -0.00150 -0.04590 0.00654 -0.03452 1.00758 D11 3.05953 0.00237 0.04464 0.00634 0.04657 3.10609 D12 1.17075 -0.00196 0.01582 -0.02962 -0.01356 1.15719 D13 -1.03866 0.00098 0.04607 -0.00829 0.03437 -1.00429 D14 -0.08702 0.00224 0.01684 0.01582 0.03058 -0.05644 D15 -1.97580 -0.00209 -0.01198 -0.02013 -0.02955 -2.00534 D16 2.09797 0.00085 0.01827 0.00120 0.01838 2.11636 D17 2.23038 -0.00994 -0.07475 -0.08041 -0.15805 2.07233 D18 -0.93836 0.00085 -0.00636 -0.01559 -0.02175 -0.96011 D19 -2.36749 -0.01825 -0.05350 -0.08445 -0.13424 -2.50173 D20 0.24790 -0.00954 -0.05798 -0.09087 -0.15598 0.09192 D21 -2.92084 0.00125 0.01041 -0.02606 -0.01968 -2.94052 D22 1.93322 -0.01785 -0.03673 -0.09492 -0.13217 1.80105 D23 -1.96461 -0.00578 -0.04505 -0.07271 -0.12484 -2.08945 D24 1.14983 0.00502 0.02334 -0.00790 0.01147 1.16130 D25 -0.27929 -0.01409 -0.02381 -0.07675 -0.10103 -0.38032 D26 0.89201 0.00196 -0.01171 0.03376 0.02464 0.91665 D27 -0.54383 0.00277 0.11910 -0.04919 0.07561 -0.46822 D28 -2.33925 -0.00940 -0.07095 -0.03041 -0.11986 -2.45911 D29 3.01570 -0.00305 -0.03516 0.01767 -0.01510 3.00061 D30 1.57986 -0.00224 0.09566 -0.06528 0.03587 1.61573 D31 -0.21556 -0.01441 -0.09440 -0.04650 -0.15960 -0.37516 D32 -1.17023 -0.00877 -0.05032 0.00747 -0.04127 -1.21150 D33 -2.60607 -0.00795 0.08049 -0.07548 0.00969 -2.59638 D34 1.88170 -0.02012 -0.10956 -0.05670 -0.18578 1.69592 D35 0.96520 -0.00154 0.00541 0.00745 0.01398 0.97918 D36 -2.09208 0.01149 0.07579 0.08945 0.17897 -1.91311 D37 2.67922 0.00745 0.00553 0.05014 0.04525 2.72447 D38 2.96717 0.00000 -0.00248 0.02327 0.02502 2.99220 D39 -0.09011 0.01303 0.06791 0.10527 0.19001 0.09991 D40 -1.60199 0.00900 -0.00235 0.06596 0.05630 -1.54570 D41 -1.10452 -0.00372 -0.01423 0.00469 -0.00442 -1.10893 D42 2.12139 0.00931 0.05616 0.08670 0.16057 2.28196 D43 0.60950 0.00528 -0.01410 0.04739 0.02686 0.63636 D44 0.62675 -0.00317 -0.12567 0.04068 -0.09127 0.53548 D45 2.39161 0.01164 0.08408 0.03697 0.13873 2.53035 D46 -0.88752 -0.00111 0.02003 -0.03180 -0.01247 -0.89999 D47 -1.52034 -0.00068 -0.11323 0.05151 -0.06696 -1.58730 D48 0.24452 0.01413 0.09652 0.04779 0.16305 0.40757 D49 -3.03462 0.00137 0.03247 -0.02098 0.01185 -3.02277 D50 2.64058 0.00424 -0.10354 0.06930 -0.03890 2.60167 D51 -1.87775 0.01905 0.10621 0.06559 0.19110 -1.68665 D52 1.12630 0.00629 0.04216 -0.00318 0.03990 1.16620 D53 -0.01747 0.00020 -0.00216 0.00335 -0.00181 -0.01928 D54 2.99697 -0.01633 -0.10387 -0.10581 -0.18833 2.80864 D55 -1.80970 -0.00255 -0.02534 -0.02253 -0.04624 -1.85594 D56 3.07476 0.01984 0.12095 0.12523 0.23039 -2.97804 D57 -0.19398 0.00331 0.01925 0.01607 0.04387 -0.15011 D58 1.28253 0.01709 0.09778 0.09936 0.18596 1.46849 D59 1.91596 -0.00858 -0.04019 -0.03101 -0.07484 1.84112 D60 -1.35278 -0.02512 -0.14190 -0.14017 -0.26136 -1.61414 D61 0.12373 -0.01133 -0.06337 -0.05689 -0.11927 0.00447 D62 2.31115 0.01306 0.03908 0.08291 0.12287 2.43401 D63 -2.03200 0.01555 0.07329 0.11025 0.17710 -1.85490 D64 0.61664 0.00987 0.04158 0.03631 0.08966 0.70630 D65 -2.49454 0.00415 0.04597 0.01439 0.05220 -2.44234 D66 -0.62998 0.00630 0.03218 0.03556 0.05702 -0.57296 D67 1.84648 -0.00979 -0.02207 -0.04270 -0.06400 1.78248 D68 -0.01474 -0.00090 -0.00547 0.00150 -0.00385 -0.01859 D69 1.82905 0.00487 0.09492 -0.02684 0.05762 1.88666 D70 -3.01059 0.01142 0.07231 0.08938 0.13859 -2.87200 D71 -1.86073 -0.00650 -0.10166 0.02075 -0.06847 -1.92920 D72 -0.01694 -0.00073 -0.00127 -0.00760 -0.00700 -0.02394 D73 1.42660 0.00582 -0.02388 0.10863 0.07398 1.50058 D74 2.90383 -0.01155 -0.07015 -0.08251 -0.13111 2.77272 D75 -1.53557 -0.00578 0.03024 -0.11085 -0.06964 -1.60521 D76 -0.09202 0.00077 0.00762 0.00537 0.01134 -0.08069 D77 0.90428 0.00744 0.03947 -0.00123 0.06941 0.97369 D78 2.62916 -0.00248 -0.00185 -0.01666 -0.00579 2.62337 D79 -2.22882 0.01918 0.13077 0.06235 0.11292 -2.11590 D80 -1.09365 -0.00054 -0.03298 0.00014 -0.04520 -1.13885 D81 2.93485 0.01701 0.07332 0.06042 0.12898 3.06384 D82 -1.07150 0.03266 0.16026 0.17597 0.34652 -0.72498 Item Value Threshold Converged? Maximum Force 0.063378 0.000450 NO RMS Force 0.013882 0.000300 NO Maximum Displacement 0.709076 0.001800 NO RMS Displacement 0.145447 0.001200 NO Predicted change in Energy=-1.659564D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.964032 -1.129048 -0.008156 2 1 0 -7.044954 -1.167965 -0.021090 3 6 0 -5.262782 -0.030686 -0.067158 4 1 0 -5.689024 0.962071 -0.127661 5 6 0 -3.776028 -0.151534 -0.020466 6 1 0 -3.369371 0.884805 -0.120827 7 6 0 -5.193614 -2.404267 0.089431 8 1 0 -5.920030 -3.251657 0.073303 9 6 0 -3.279253 -0.860534 -1.279864 10 1 0 -2.598937 -0.232954 -1.890878 11 6 0 -4.372239 -2.536054 -1.185333 12 1 0 -4.667991 -3.315248 -1.908043 13 6 0 -4.303815 -2.361897 1.312246 14 1 0 -4.756078 -1.730360 2.159333 15 1 0 -4.150330 -3.294201 1.845894 16 6 0 -3.382766 -0.868738 1.247938 17 1 0 -4.161469 -0.730393 2.097675 18 1 0 -2.498105 -0.514473 1.765871 19 8 0 -3.265042 -3.419287 -0.776473 20 8 0 -2.167140 -1.698623 -0.885490 21 6 0 -2.040497 -2.915523 -1.400998 22 1 0 -1.057926 -3.076909 -0.879730 23 1 0 -2.078058 -4.056571 -1.860227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081700 0.000000 3 C 1.304466 2.114631 0.000000 4 H 2.112508 2.527243 1.082085 0.000000 5 C 2.396465 3.423305 1.492388 2.216115 0.000000 6 H 3.286421 4.211143 2.103808 2.320950 1.117784 7 C 1.493067 2.228928 2.379746 3.409515 2.663913 8 H 2.124627 2.369839 3.290343 4.224837 3.770451 9 C 2.982847 3.982403 2.468540 3.233645 1.528250 10 H 3.958723 4.912985 3.234646 3.753086 2.211473 11 C 2.428830 3.220332 2.884485 3.884517 2.719985 12 H 3.173131 3.717710 3.811953 4.744230 3.790466 13 C 2.453508 3.273699 2.873486 3.878260 2.634462 14 H 2.553182 3.210840 2.846560 3.653754 2.864388 15 H 3.378595 4.047883 3.943076 4.937444 3.674202 16 C 2.882441 3.887363 2.442595 3.250071 1.509267 17 H 2.800479 3.604875 2.527643 3.185904 2.229387 18 H 3.941766 4.928906 3.352235 3.993446 2.226165 19 O 3.622161 4.463943 3.997088 5.049054 3.392766 20 O 3.938339 4.982154 3.610357 4.478534 2.393798 21 C 4.530521 5.477472 4.525985 5.474383 3.543666 22 H 5.350110 6.342384 5.255527 6.190803 4.084633 23 H 5.205895 6.032953 5.437400 6.420874 4.638656 6 7 8 9 10 6 H 0.000000 7 C 3.766971 0.000000 8 H 4.863524 1.116248 0.000000 9 C 2.097069 2.814757 3.810805 0.000000 10 H 2.230702 3.920277 4.899003 1.109065 0.000000 11 C 3.720376 1.522185 2.119413 2.002728 2.991097 12 H 4.745630 2.257447 2.344648 2.889433 3.712387 13 C 3.669873 1.512883 2.222342 3.165890 4.207020 14 H 3.736466 2.220379 2.832075 3.842615 4.826975 15 H 4.684228 2.228360 2.505140 4.056091 5.073611 16 C 2.224548 2.641810 3.673661 2.529934 3.297086 17 H 2.856228 2.810734 3.680678 3.493282 4.312483 18 H 2.505337 3.694258 4.697503 3.163298 3.668955 19 O 4.354994 2.345089 2.792701 2.607839 3.440686 20 O 2.950283 3.256984 4.173174 1.447314 1.829055 21 C 4.224599 3.524898 4.163811 2.402534 2.783526 22 H 4.649074 4.300655 4.957708 3.163340 3.388985 23 H 5.395387 4.029635 4.375748 3.463285 3.859055 11 12 13 14 15 11 C 0.000000 12 H 1.103141 0.000000 13 C 2.504579 3.378130 0.000000 14 H 3.461686 4.366140 1.149320 0.000000 15 H 3.132471 3.789520 1.085140 1.706099 0.000000 16 C 3.111240 4.194930 1.755561 1.859844 2.613347 17 H 3.752730 4.794144 1.816306 1.165030 2.576166 18 H 4.038412 5.103958 2.622850 2.594539 3.234678 19 O 1.474161 1.805420 2.561225 3.700624 2.770594 20 O 2.377742 3.148546 3.136138 3.996818 3.733547 21 C 2.372241 2.705661 3.576423 4.631948 3.890643 22 H 3.372030 3.761224 3.981432 4.972466 4.127857 23 H 2.833852 2.694364 4.229716 5.360961 4.314030 16 17 18 19 20 16 C 0.000000 17 H 1.160849 0.000000 18 H 1.084612 1.709823 0.000000 19 O 3.258436 4.036640 3.935690 0.000000 20 O 2.591906 3.716732 2.922579 2.044005 0.000000 21 C 3.606644 4.638322 4.000438 1.464008 1.327641 22 H 3.848100 4.899292 3.954668 2.235900 1.769198 23 H 4.639529 5.573962 5.086402 1.729041 2.553030 21 22 23 21 C 0.000000 22 H 1.123927 0.000000 23 H 1.230566 1.720983 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 -1.936497 -0.731200 -0.716392 2 1 0 -2.695256 -1.375561 -1.139664 3 6 0 -1.989836 0.572174 -0.714958 4 1 0 -2.804977 1.149285 -1.131368 5 6 0 -0.865280 1.313448 -0.072222 6 1 0 -1.081578 2.401413 -0.210022 7 6 0 -0.736078 -1.347326 -0.077147 8 1 0 -0.803039 -2.454127 -0.205670 9 6 0 0.417830 1.093647 -0.872762 10 1 0 0.839208 2.033896 -1.283123 11 6 0 0.480359 -0.908092 -0.879894 12 1 0 0.994141 -1.669433 -1.490884 13 6 0 -0.639275 -0.885860 1.360383 14 1 0 -1.670929 -0.678061 1.822386 15 1 0 -0.258487 -1.598310 2.084913 16 6 0 -0.742070 0.866685 1.364131 17 1 0 -1.747900 0.484199 1.799541 18 1 0 -0.512311 1.626341 2.103398 19 8 0 1.581402 -1.031217 0.092575 20 8 0 1.504512 1.011301 0.079635 21 6 0 2.470223 0.116996 -0.094299 22 1 0 3.045782 0.508632 0.788065 23 1 0 3.251794 -0.811785 -0.296296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9710103 1.2113841 1.0599886 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 387.9584686052 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999462 0.016220 -0.020888 0.019383 Ang= 3.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.246770625808 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0066 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 -0.036553887 -0.023573239 0.000589020 2 1 -0.002119460 -0.001897005 0.000006052 3 6 0.004431358 0.043363859 -0.004864577 4 1 0.000042347 0.002982190 -0.000751180 5 6 0.015939936 0.012767724 -0.015609872 6 1 0.006468704 0.002272817 0.011008416 7 6 -0.005633382 -0.008247739 -0.015013332 8 1 0.002546138 -0.005268290 0.008481136 9 6 -0.006077453 -0.068964751 0.023994278 10 1 -0.036772968 0.002164819 -0.026874211 11 6 0.063178960 -0.004016955 0.017511398 12 1 -0.020307391 0.031801121 -0.022430870 13 6 0.008292601 0.041274568 0.018568918 14 1 -0.039584831 -0.044687307 0.006275579 15 1 0.026118313 0.001194398 -0.016406076 16 6 -0.038071823 -0.025570023 0.020977677 17 1 0.023798487 0.058834149 -0.000303312 18 1 0.010746624 -0.025614263 -0.014240623 19 8 -0.037947389 -0.015185601 0.019709418 20 8 0.028080763 0.074612445 -0.016921433 21 6 0.020318724 -0.085596943 0.034766965 22 1 0.004438658 -0.016597456 0.010693447 23 1 0.008666972 0.053951481 -0.039166819 ------------------------------------------------------------------- Cartesian Forces: Max 0.085596943 RMS 0.028381624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042334744 RMS 0.012931986 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= -1.58D-01 DEPred=-1.66D-01 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.43D+00 DXNew= 1.4270D+00 4.2870D+00 Trust test= 9.49D-01 RLast= 1.43D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00722 0.00886 0.01074 0.01359 0.01462 Eigenvalues --- 0.01623 0.02068 0.02208 0.02991 0.03810 Eigenvalues --- 0.04411 0.04754 0.05111 0.05390 0.05433 Eigenvalues --- 0.05650 0.05949 0.06168 0.06505 0.06871 Eigenvalues --- 0.07274 0.07761 0.08004 0.08584 0.10075 Eigenvalues --- 0.10657 0.10868 0.11435 0.11983 0.12442 Eigenvalues --- 0.12693 0.13860 0.14554 0.15735 0.15987 Eigenvalues --- 0.16004 0.16451 0.17707 0.17922 0.18653 Eigenvalues --- 0.22583 0.24204 0.24649 0.27835 0.34737 Eigenvalues --- 0.37038 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37295 0.37442 Eigenvalues --- 0.38857 0.42556 0.44974 0.47940 0.53593 Eigenvalues --- 0.57312 0.82715 1.39442 RFO step: Lambda=-1.07351015D-01 EMin= 7.21774317D-03 Quartic linear search produced a step of 0.21581. Iteration 1 RMS(Cart)= 0.05923722 RMS(Int)= 0.02019988 Iteration 2 RMS(Cart)= 0.01512360 RMS(Int)= 0.00449400 Iteration 3 RMS(Cart)= 0.00082507 RMS(Int)= 0.00439288 Iteration 4 RMS(Cart)= 0.00001354 RMS(Int)= 0.00439282 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00439282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04412 0.00219 0.00351 0.00244 0.00595 2.05006 R2 2.46508 0.04233 -0.01687 0.04277 0.02629 2.49138 R3 2.82149 0.01752 -0.01989 0.03195 0.01227 2.83376 R4 2.04485 0.00276 0.00386 0.00355 0.00741 2.05226 R5 2.82021 0.01867 -0.02503 0.03358 0.00869 2.82889 R6 2.11231 0.00347 0.00704 0.00986 0.01690 2.12921 R7 2.88797 0.00822 -0.00937 0.00555 -0.00425 2.88373 R8 2.85210 0.00734 0.00418 0.02222 0.02669 2.87879 R9 2.10940 0.00222 0.00671 0.00770 0.01441 2.12381 R10 2.87651 0.01011 -0.00933 0.01002 0.00027 2.87679 R11 2.85893 0.00886 0.00318 0.02124 0.02488 2.88382 R12 2.09583 -0.00653 0.00584 -0.00517 0.00068 2.09650 R13 3.78461 -0.02906 -0.07058 -0.21469 -0.29159 3.49301 R14 2.73503 0.01628 0.01939 0.03801 0.05883 2.79386 R15 2.08464 -0.00232 0.00001 -0.00301 -0.00301 2.08163 R16 2.78576 -0.00166 -0.01157 -0.00509 -0.01873 2.76703 R17 2.17190 -0.00435 0.04108 0.02495 0.06603 2.23793 R18 2.05062 -0.00540 -0.00311 -0.00203 -0.00514 2.04548 R19 3.31753 0.01942 -0.13434 0.06710 -0.06594 3.25159 R20 2.19369 -0.00917 0.05277 0.02956 0.08234 2.27603 R21 2.04962 -0.00640 -0.00394 -0.00290 -0.00683 2.04279 R22 2.76657 0.02940 0.00587 0.04963 0.05876 2.82534 R23 2.50888 0.03559 -0.00186 0.04014 0.04169 2.55057 R24 2.12391 0.01122 -0.00158 0.01548 0.01391 2.13782 R25 2.32543 -0.03567 -0.03198 -0.07321 -0.10519 2.22024 A1 2.17359 0.00556 0.01279 0.01573 0.02882 2.20241 A2 2.07794 0.00181 -0.00242 0.00119 -0.00089 2.07704 A3 2.03165 -0.00735 -0.01037 -0.01680 -0.02814 2.00351 A4 2.16913 0.00565 0.01314 0.01646 0.02997 2.19910 A5 2.05550 -0.00852 -0.00938 -0.01983 -0.03020 2.02530 A6 2.05835 0.00298 -0.00381 0.00387 0.00044 2.05878 A7 1.85933 -0.00036 -0.00977 0.01552 0.00587 1.86520 A8 1.91306 0.00365 0.01850 0.00614 0.02571 1.93877 A9 1.90113 -0.00010 0.00522 -0.00702 -0.00230 1.89883 A10 1.81098 0.00088 0.00781 0.00015 0.00587 1.81684 A11 2.00561 -0.00059 0.00019 -0.01409 -0.01378 1.99183 A12 1.96861 -0.00307 -0.02055 0.00120 -0.01842 1.95019 A13 1.88772 -0.00050 -0.00717 0.01468 0.00782 1.89553 A14 1.87302 0.00588 0.01770 0.01290 0.03119 1.90421 A15 1.90963 -0.00134 0.00354 -0.00867 -0.00580 1.90383 A16 1.84765 -0.00166 0.00710 -0.01034 -0.00556 1.84209 A17 1.99949 0.00052 0.00201 -0.01217 -0.01030 1.98919 A18 1.94115 -0.00243 -0.02176 0.00563 -0.01432 1.92683 A19 1.97239 0.00364 0.01045 0.01199 0.01522 1.98761 A20 1.74349 0.00963 -0.00342 0.03933 0.03676 1.78025 A21 1.86907 -0.00876 -0.01948 -0.02643 -0.04948 1.81959 A22 2.55745 -0.01477 -0.00901 -0.06326 -0.07700 2.48045 A23 1.57724 -0.00352 0.00826 0.00567 0.02625 1.60350 A24 1.49275 0.01417 0.02647 0.06196 0.09015 1.58290 A25 1.83546 0.00598 -0.00131 0.02878 0.02743 1.86289 A26 2.05458 0.00403 0.02097 0.01704 0.02878 2.08336 A27 1.79762 -0.00427 0.00809 0.00066 0.00819 1.80581 A28 2.35510 -0.01292 -0.02676 -0.06853 -0.09549 2.25961 A29 1.67544 0.01032 0.00427 0.03439 0.03390 1.70934 A30 1.53065 0.00116 0.01828 0.02933 0.05432 1.58497 A31 1.96024 -0.01396 0.01971 -0.03936 -0.02416 1.93608 A32 2.04498 0.00900 0.02800 0.03505 0.05239 2.09738 A33 1.87841 -0.00046 0.00947 -0.01815 -0.00965 1.86875 A34 1.73686 -0.01137 0.01978 -0.04157 -0.01623 1.72063 A35 1.33470 0.03549 -0.02310 0.16589 0.14518 1.47988 A36 2.31115 -0.01329 -0.04476 -0.05062 -0.09449 2.21665 A37 1.87366 -0.00149 0.00667 -0.01837 -0.01280 1.86086 A38 1.96466 -0.01483 0.01708 -0.04258 -0.03006 1.93460 A39 2.04725 0.01021 0.02909 0.03784 0.05657 2.10382 A40 1.28972 0.03734 -0.01579 0.17108 0.15858 1.44830 A41 2.32986 -0.01259 -0.04140 -0.04700 -0.08823 2.24163 A42 1.73014 -0.01315 0.01367 -0.04664 -0.02558 1.70456 A43 1.87941 -0.00097 -0.00094 -0.01142 -0.01798 1.86144 A44 2.09238 -0.01933 -0.05284 -0.07959 -0.13399 1.95839 A45 1.64083 -0.00608 0.00014 -0.01166 -0.01314 1.62768 A46 2.07599 -0.00888 -0.03616 -0.05602 -0.09233 1.98366 A47 1.38431 0.01514 0.05168 0.03837 0.08203 1.46634 A48 1.60572 0.00645 -0.00900 0.01806 0.00316 1.60888 A49 3.01424 0.00945 0.04948 0.02590 0.07119 3.08544 A50 1.63746 -0.01398 -0.01901 -0.03835 -0.05825 1.57921 D1 0.00882 -0.00034 0.00034 -0.00049 -0.00009 0.00873 D2 3.12803 0.00552 -0.00340 0.02628 0.02366 -3.13150 D3 -3.12789 -0.00672 0.00252 -0.02981 -0.02811 3.12719 D4 -0.00868 -0.00086 -0.00122 -0.00304 -0.00437 -0.01305 D5 0.05941 0.00135 -0.00525 0.00809 0.00354 0.06295 D6 2.04562 0.00210 0.00833 0.00964 0.01699 2.06261 D7 -2.12941 0.00191 -0.00535 0.01914 0.01497 -2.11445 D8 -3.08678 0.00737 -0.00735 0.03577 0.02949 -3.05729 D9 -1.10057 0.00812 0.00623 0.03731 0.04294 -1.05763 D10 1.00758 0.00793 -0.00745 0.04681 0.04092 1.04850 D11 3.10609 -0.00654 0.01005 -0.03045 -0.02156 3.08453 D12 1.15719 -0.00906 -0.00293 -0.04124 -0.04374 1.11345 D13 -1.00429 -0.00755 0.00742 -0.04211 -0.03601 -1.04031 D14 -0.05644 -0.00101 0.00660 -0.00522 0.00062 -0.05582 D15 -2.00534 -0.00353 -0.00638 -0.01601 -0.02156 -2.02690 D16 2.11636 -0.00202 0.00397 -0.01688 -0.01383 2.10253 D17 2.07233 -0.01192 -0.03411 -0.06776 -0.10675 1.96558 D18 -0.96011 -0.00227 -0.00469 0.00386 0.00086 -0.95925 D19 -2.50173 -0.01875 -0.02897 -0.06929 -0.09514 -2.59687 D20 0.09192 -0.01347 -0.03366 -0.08816 -0.12779 -0.03586 D21 -2.94052 -0.00383 -0.00425 -0.01654 -0.02018 -2.96070 D22 1.80105 -0.02030 -0.02852 -0.08969 -0.11618 1.68487 D23 -2.08945 -0.01153 -0.02694 -0.07155 -0.10412 -2.19356 D24 1.16130 -0.00188 0.00247 0.00007 0.00349 1.16479 D25 -0.38032 -0.01836 -0.02180 -0.07308 -0.09251 -0.47283 D26 0.91665 0.01089 0.00532 0.03999 0.04688 0.96353 D27 -0.46822 -0.02643 0.01632 -0.13287 -0.11624 -0.58446 D28 -2.45911 -0.00496 -0.02587 -0.06538 -0.09714 -2.55625 D29 3.00061 0.00996 -0.00326 0.04557 0.04379 3.04440 D30 1.61573 -0.02736 0.00774 -0.12728 -0.11933 1.49641 D31 -0.37516 -0.00589 -0.03444 -0.05979 -0.10022 -0.47538 D32 -1.21150 0.00836 -0.00891 0.03635 0.02812 -1.18338 D33 -2.59638 -0.02896 0.00209 -0.13650 -0.13500 -2.73138 D34 1.69592 -0.00749 -0.04009 -0.06901 -0.11590 1.58002 D35 0.97918 0.00270 0.00302 -0.00111 0.00188 0.98106 D36 -1.91311 0.01424 0.03862 0.08320 0.12674 -1.78637 D37 2.72447 0.01412 0.00977 0.04415 0.04949 2.77396 D38 2.99220 0.00405 0.00540 0.01670 0.02286 3.01505 D39 0.09991 0.01558 0.04101 0.10101 0.14771 0.24762 D40 -1.54570 0.01547 0.01215 0.06196 0.07046 -1.47523 D41 -1.10893 0.00207 -0.00095 -0.00185 -0.00200 -1.11093 D42 2.28196 0.01361 0.03465 0.08246 0.12286 2.40482 D43 0.63636 0.01349 0.00580 0.04341 0.04561 0.68197 D44 0.53548 0.02434 -0.01970 0.12594 0.10581 0.64129 D45 2.53035 0.00508 0.02994 0.06573 0.10111 2.63146 D46 -0.89999 -0.01129 -0.00269 -0.04152 -0.04528 -0.94527 D47 -1.58730 0.02563 -0.01445 0.12184 0.10708 -1.48022 D48 0.40757 0.00637 0.03519 0.06163 0.10239 0.50995 D49 -3.02277 -0.01000 0.00256 -0.04562 -0.04401 -3.06678 D50 2.60167 0.02926 -0.00840 0.13982 0.13183 2.73350 D51 -1.68665 0.01000 0.04124 0.07961 0.12713 -1.55951 D52 1.16620 -0.00637 0.00861 -0.02764 -0.01926 1.14694 D53 -0.01928 -0.00013 -0.00039 -0.00123 -0.00285 -0.02213 D54 2.80864 -0.00996 -0.04064 -0.08356 -0.11448 2.69416 D55 -1.85594 0.00008 -0.00998 -0.01783 -0.02854 -1.88448 D56 -2.97804 0.01173 0.04972 0.10098 0.14033 -2.83770 D57 -0.15011 0.00190 0.00947 0.01865 0.02870 -0.12141 D58 1.46849 0.01194 0.04013 0.08438 0.11465 1.58314 D59 1.84112 -0.00706 -0.01615 -0.01940 -0.03530 1.80582 D60 -1.61414 -0.01689 -0.05640 -0.10173 -0.14693 -1.76107 D61 0.00447 -0.00685 -0.02574 -0.03600 -0.06099 -0.05653 D62 2.43401 0.01605 0.02652 0.07650 0.10370 2.53772 D63 -1.85490 0.01742 0.03822 0.08724 0.12056 -1.73434 D64 0.70630 0.00146 0.01935 0.01602 0.04125 0.74754 D65 -2.44234 -0.00661 0.01126 -0.01455 -0.00622 -2.44856 D66 -0.57296 0.00167 0.01231 0.02497 0.03398 -0.53898 D67 1.78248 -0.01071 -0.01381 -0.03918 -0.05119 1.73129 D68 -0.01859 0.00030 -0.00083 0.00081 -0.00014 -0.01873 D69 1.88666 -0.00661 0.01243 -0.00154 0.00956 1.89622 D70 -2.87200 0.01490 0.02991 0.11274 0.12973 -2.74227 D71 -1.92920 0.00607 -0.01478 -0.00189 -0.01495 -1.94415 D72 -0.02394 -0.00084 -0.00151 -0.00424 -0.00525 -0.02919 D73 1.50058 0.02067 0.01596 0.11003 0.11492 1.61550 D74 2.77272 -0.01371 -0.02829 -0.10763 -0.12374 2.64898 D75 -1.60521 -0.02062 -0.01503 -0.10998 -0.11405 -1.71925 D76 -0.08069 0.00089 0.00245 0.00430 0.00613 -0.07456 D77 0.97369 -0.00097 0.01498 -0.00919 0.01424 0.98793 D78 2.62337 0.00202 -0.00125 -0.00137 0.00199 2.62536 D79 -2.11590 -0.00395 0.02437 -0.01306 -0.00783 -2.12372 D80 -1.13885 0.00843 -0.00975 0.02527 0.01535 -1.12350 D81 3.06384 0.01720 0.02784 0.08073 0.10878 -3.11056 D82 -0.72498 0.01695 0.07478 0.08463 0.16060 -0.56438 Item Value Threshold Converged? Maximum Force 0.042335 0.000450 NO RMS Force 0.012932 0.000300 NO Maximum Displacement 0.328442 0.001800 NO RMS Displacement 0.072897 0.001200 NO Predicted change in Energy=-9.585748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.998989 -1.115609 0.010872 2 1 0 -7.081847 -1.180845 0.003330 3 6 0 -5.285265 -0.009468 -0.061070 4 1 0 -5.678412 1.000468 -0.130892 5 6 0 -3.798617 -0.184372 -0.045190 6 1 0 -3.347509 0.840037 -0.174036 7 6 0 -5.194862 -2.379454 0.079826 8 1 0 -5.899113 -3.254730 0.048039 9 6 0 -3.323615 -0.956737 -1.272588 10 1 0 -2.715662 -0.351838 -1.976369 11 6 0 -4.341865 -2.496360 -1.175649 12 1 0 -4.655794 -3.180005 -1.980318 13 6 0 -4.309882 -2.340520 1.322456 14 1 0 -4.871038 -1.818499 2.225268 15 1 0 -4.027238 -3.260367 1.818064 16 6 0 -3.400273 -0.881771 1.249286 17 1 0 -4.127501 -0.556589 2.152627 18 1 0 -2.460307 -0.651094 1.730749 19 8 0 -3.276209 -3.418958 -0.779142 20 8 0 -2.132032 -1.693591 -0.800380 21 6 0 -2.012978 -2.902117 -1.389434 22 1 0 -1.085293 -3.150313 -0.791432 23 1 0 -1.975185 -3.957316 -1.904721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084847 0.000000 3 C 1.318381 2.145688 0.000000 4 H 2.144912 2.597262 1.086007 0.000000 5 C 2.389976 3.431459 1.496985 2.223695 0.000000 6 H 3.299863 4.249788 2.118801 2.336816 1.126727 7 C 1.499560 2.236790 2.375891 3.420832 2.604518 8 H 2.141774 2.387857 3.304609 4.264673 3.721273 9 C 2.971555 3.975236 2.492623 3.267904 1.526002 10 H 3.913146 4.865186 3.223111 3.743315 2.220426 11 C 2.461781 3.260072 2.883907 3.886603 2.630275 12 H 3.167134 3.717154 3.759262 4.684280 3.667872 13 C 2.464496 3.281574 2.880854 3.891952 2.604001 14 H 2.582611 3.198638 2.944744 3.761637 2.995904 15 H 3.428372 4.116832 3.960066 4.967848 3.603572 16 C 2.888196 3.898184 2.455838 3.261538 1.523388 17 H 2.898635 3.706391 2.557384 3.169260 2.253244 18 H 3.961821 4.962181 3.406271 4.068115 2.272193 19 O 3.652817 4.483781 4.022009 5.071699 3.357699 20 O 3.993188 5.040786 3.650442 4.503663 2.371827 21 C 4.587020 5.531365 4.565067 5.499955 3.518755 22 H 5.378487 6.361534 5.295101 6.225917 4.088497 23 H 5.285432 6.117797 5.471853 6.437389 4.584525 6 7 8 9 10 6 H 0.000000 7 C 3.720522 0.000000 8 H 4.829816 1.123872 0.000000 9 C 2.106131 2.711957 3.695676 0.000000 10 H 2.251266 3.805995 4.760186 1.109422 0.000000 11 C 3.622640 1.522330 2.120745 1.848424 2.807965 12 H 4.597282 2.275010 2.380264 2.686727 3.429673 13 C 3.644392 1.526051 2.232840 3.101907 4.168769 14 H 3.891737 2.241083 2.803574 3.920734 4.944745 15 H 4.609101 2.271745 2.576225 3.918409 4.957570 16 C 2.234559 2.613664 3.649401 2.524153 3.339817 17 H 2.823529 2.959493 3.853293 3.540968 4.368504 18 H 2.576588 3.631881 4.629883 3.139865 3.727933 19 O 4.302357 2.345127 2.755145 2.511626 3.339879 20 O 2.879056 3.259769 4.165077 1.478446 1.877199 21 C 4.154742 3.543485 4.158451 2.348600 2.709646 22 H 4.628357 4.271050 4.887584 3.170705 3.448716 23 H 5.281396 4.098096 4.438931 3.349825 3.681428 11 12 13 14 15 11 C 0.000000 12 H 1.101550 0.000000 13 C 2.503165 3.425303 0.000000 14 H 3.507956 4.425718 1.184261 0.000000 15 H 3.105642 3.850876 1.082420 1.719534 0.000000 16 C 3.061667 4.157950 1.720665 1.998287 2.524740 17 H 3.858249 4.923681 1.976071 1.466472 2.726243 18 H 3.923317 4.998756 2.538068 2.723785 3.044865 19 O 1.464250 1.844770 2.578414 3.759180 2.708261 20 O 2.380888 3.157697 3.109337 4.083174 3.592053 21 C 2.373617 2.722286 3.597986 4.733795 3.804423 22 H 3.343732 3.763351 3.939830 5.020566 3.934035 23 H 2.875258 2.792058 4.298779 5.478806 4.307643 16 17 18 19 20 16 C 0.000000 17 H 1.204421 0.000000 18 H 1.080997 1.722338 0.000000 19 O 3.250727 4.184868 3.824437 0.000000 20 O 2.543348 3.740979 2.757023 2.070382 0.000000 21 C 3.601282 4.745409 3.873338 1.495104 1.349701 22 H 3.830137 4.964869 3.807644 2.207360 1.793817 23 H 4.630077 5.714847 4.937923 1.802615 2.523612 21 22 23 21 C 0.000000 22 H 1.131286 0.000000 23 H 1.174901 1.637857 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 -1.991503 -0.728128 -0.674727 2 1 0 -2.755415 -1.395221 -1.059850 3 6 0 -2.014867 0.589345 -0.717700 4 1 0 -2.807677 1.200305 -1.139114 5 6 0 -0.829332 1.287278 -0.127479 6 1 0 -0.980210 2.390489 -0.299748 7 6 0 -0.760648 -1.315211 -0.051023 8 1 0 -0.808202 -2.433878 -0.148033 9 6 0 0.442925 0.960384 -0.904129 10 1 0 0.869761 1.825746 -1.451649 11 6 0 0.458410 -0.887353 -0.856207 12 1 0 0.922939 -1.601987 -1.554007 13 6 0 -0.647107 -0.821978 1.388652 14 1 0 -1.715397 -0.739483 1.893057 15 1 0 -0.161949 -1.435203 2.137124 16 6 0 -0.710427 0.896840 1.340217 17 1 0 -1.798324 0.723151 1.826984 18 1 0 -0.337943 1.603791 2.068248 19 8 0 1.566037 -1.055913 0.086543 20 8 0 1.514327 1.013651 0.113252 21 6 0 2.484938 0.105247 -0.120008 22 1 0 3.051320 0.407202 0.811573 23 1 0 3.283851 -0.725365 -0.348512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0154442 1.1967957 1.0655824 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 388.0487967649 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.012725 -0.004037 0.007136 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.149863894670 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0040 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 -0.022535614 -0.011763670 -0.002626724 2 1 0.001540186 0.000011894 0.000992556 3 6 -0.001774263 0.026041501 -0.005501955 4 1 -0.000000532 -0.001499538 0.000644515 5 6 0.019978934 0.022712616 -0.005572116 6 1 0.003824833 -0.001770260 0.010763456 7 6 -0.008864924 -0.016353514 -0.004453395 8 1 0.004264025 -0.001202258 0.008414026 9 6 -0.005555042 -0.064565260 0.027092236 10 1 -0.035637500 -0.004083031 -0.020071994 11 6 0.063833338 0.011652921 0.004109206 12 1 -0.017480477 0.029924522 -0.015062356 13 6 0.000779352 0.064424539 0.034494269 14 1 -0.007543202 -0.028974416 -0.017474119 15 1 0.018963340 0.001514817 -0.017985774 16 6 -0.064261611 -0.025213236 0.040293032 17 1 0.026323995 0.018351775 -0.024104438 18 1 0.007187736 -0.020104851 -0.016193170 19 8 -0.018954270 -0.017983485 0.007389131 20 8 0.017468777 0.058770118 -0.035329308 21 6 0.011660202 -0.075088605 0.061221807 22 1 0.003179068 -0.013726621 0.008649349 23 1 0.003603649 0.048924043 -0.039688236 ------------------------------------------------------------------- Cartesian Forces: Max 0.075088605 RMS 0.027094254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038807335 RMS 0.009363039 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= -9.69D-02 DEPred=-9.59D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-01 DXNew= 2.4000D+00 2.6627D+00 Trust test= 1.01D+00 RLast= 8.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00906 0.01132 0.01363 0.01481 Eigenvalues --- 0.01712 0.02190 0.02605 0.03338 0.03851 Eigenvalues --- 0.04139 0.04765 0.05058 0.05390 0.05534 Eigenvalues --- 0.05656 0.05952 0.06360 0.06699 0.07094 Eigenvalues --- 0.07333 0.07658 0.07916 0.08495 0.10112 Eigenvalues --- 0.10430 0.10748 0.11208 0.11976 0.12153 Eigenvalues --- 0.12422 0.12847 0.13909 0.15482 0.15901 Eigenvalues --- 0.15998 0.16015 0.17872 0.18911 0.22182 Eigenvalues --- 0.22521 0.24179 0.24950 0.26333 0.35908 Eigenvalues --- 0.37041 0.37172 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.37486 Eigenvalues --- 0.38945 0.43680 0.44981 0.47609 0.49625 Eigenvalues --- 0.54962 0.80236 1.38424 RFO step: Lambda=-1.02682881D-01 EMin= 7.34089701D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03140752 RMS(Int)= 0.14230472 Iteration 2 RMS(Cart)= 0.02295733 RMS(Int)= 0.12001501 Iteration 3 RMS(Cart)= 0.01373899 RMS(Int)= 0.10650305 Iteration 4 RMS(Cart)= 0.00931035 RMS(Int)= 0.26762048 Iteration 5 RMS(Cart)= 0.07678816 RMS(Int)= 0.24261879 Iteration 6 RMS(Cart)= 0.01711306 RMS(Int)= 0.22653973 Iteration 7 RMS(Cart)= 0.00947684 RMS(Int)= 0.21278060 Iteration 8 RMS(Cart)= 0.00499010 RMS(Int)= 0.19762395 Iteration 9 RMS(Cart)= 0.00136702 RMS(Int)= 0.18201476 Iteration 10 RMS(Cart)= 0.00024998 RMS(Int)= 0.16698279 Iteration 11 RMS(Cart)= 0.00020161 RMS(Int)= 0.15467351 Iteration 12 RMS(Cart)= 0.00012600 RMS(Int)= 0.14864150 Iteration 13 RMS(Cart)= 0.00005347 RMS(Int)= 0.14646697 Iteration 14 RMS(Cart)= 0.00003943 RMS(Int)= 0.14488846 Iteration 15 RMS(Cart)= 0.00003455 RMS(Int)= 0.14350093 Iteration 16 RMS(Cart)= 0.00003221 RMS(Int)= 0.14219671 Iteration 17 RMS(Cart)= 0.00003086 RMS(Int)= 0.14093348 Iteration 18 RMS(Cart)= 0.00002998 RMS(Int)= 0.13968864 Iteration 19 RMS(Cart)= 0.00002937 RMS(Int)= 0.13844650 Iteration 20 RMS(Cart)= 0.00002895 RMS(Int)= 0.13719230 Iteration 21 RMS(Cart)= 0.00002868 RMS(Int)= 0.13590747 Iteration 22 RMS(Cart)= 0.00002854 RMS(Int)= 0.13456109 Iteration 23 RMS(Cart)= 0.00002855 RMS(Int)= 0.13308434 Iteration 24 RMS(Cart)= 0.00002880 RMS(Int)= 0.13123882 Iteration 25 RMS(Cart)= 0.00002959 RMS(Int)= 0.12486259 Iteration 26 RMS(Cart)= 0.00003621 RMS(Int)= 0.12868516 Iteration 27 RMS(Cart)= 0.00015614 RMS(Int)= 0.12479893 Iteration 28 RMS(Cart)= 0.00004613 RMS(Int)= 0.12319471 Iteration 29 RMS(Cart)= 0.00004520 RMS(Int)= 0.12085341 Iteration 30 RMS(Cart)= 0.00004548 RMS(Int)= 0.12983619 Iteration 31 RMS(Cart)= 0.00015212 RMS(Int)= 0.12381370 Iteration 32 RMS(Cart)= 0.00004874 RMS(Int)= 0.12226020 Iteration 33 RMS(Cart)= 0.00004754 RMS(Int)= 0.12017302 Iteration 34 RMS(Cart)= 0.00004725 RMS(Int)= 0.11748963 New curvilinear step failed, DQL= 3.14D+00 SP=-9.87D-01. ITry= 1 IFail=1 DXMaxC= 7.79D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03103939 RMS(Int)= 0.13897342 Iteration 2 RMS(Cart)= 0.02263484 RMS(Int)= 0.11687314 Iteration 3 RMS(Cart)= 0.01311274 RMS(Int)= 0.10403648 Iteration 4 RMS(Cart)= 0.00784083 RMS(Int)= 0.26538683 Iteration 5 RMS(Cart)= 0.07605525 RMS(Int)= 0.24964533 Iteration 6 RMS(Cart)= 0.01651569 RMS(Int)= 0.23387064 Iteration 7 RMS(Cart)= 0.00960003 RMS(Int)= 0.21957406 Iteration 8 RMS(Cart)= 0.00482687 RMS(Int)= 0.20396844 Iteration 9 RMS(Cart)= 0.00094707 RMS(Int)= 0.18818629 Iteration 10 RMS(Cart)= 0.00019598 RMS(Int)= 0.17312907 Iteration 11 RMS(Cart)= 0.00019433 RMS(Int)= 0.16158363 Iteration 12 RMS(Cart)= 0.00010008 RMS(Int)= 0.15731296 Iteration 13 RMS(Cart)= 0.00004871 RMS(Int)= 0.15546718 Iteration 14 RMS(Cart)= 0.00003934 RMS(Int)= 0.15399705 Iteration 15 RMS(Cart)= 0.00003585 RMS(Int)= 0.15265739 Iteration 16 RMS(Cart)= 0.00003409 RMS(Int)= 0.15137717 Iteration 17 RMS(Cart)= 0.00003307 RMS(Int)= 0.15012493 Iteration 18 RMS(Cart)= 0.00003243 RMS(Int)= 0.14888171 Iteration 19 RMS(Cart)= 0.00003204 RMS(Int)= 0.14763211 Iteration 20 RMS(Cart)= 0.00003182 RMS(Int)= 0.14635894 Iteration 21 RMS(Cart)= 0.00003175 RMS(Int)= 0.14503640 Iteration 22 RMS(Cart)= 0.00003184 RMS(Int)= 0.14361270 Iteration 23 RMS(Cart)= 0.00003215 RMS(Int)= 0.14193732 Iteration 24 RMS(Cart)= 0.00003294 RMS(Int)= 0.13894966 Iteration 25 RMS(Cart)= 0.00003613 RMS(Int)= 0.11383594 Iteration 26 RMS(Cart)= 0.00022410 RMS(Int)= 0.13973996 Iteration 27 RMS(Cart)= 0.00004820 RMS(Int)= 0.13839330 Iteration 28 RMS(Cart)= 0.00004714 RMS(Int)= 0.13693095 Iteration 29 RMS(Cart)= 0.00004646 RMS(Int)= 0.13516746 Iteration 30 RMS(Cart)= 0.00004636 RMS(Int)= 0.13136147 Iteration 31 RMS(Cart)= 0.00004997 RMS(Int)= 0.12177434 Iteration 32 RMS(Cart)= 0.00020217 RMS(Int)= 0.13167139 Iteration 33 RMS(Cart)= 0.00006037 RMS(Int)= 0.13008935 Iteration 34 RMS(Cart)= 0.00005884 RMS(Int)= 0.12788454 Iteration 35 RMS(Cart)= 0.00005853 RMS(Int)= 0.12002816 New curvilinear step failed, DQL= 3.14D+00 SP=-9.84D-01. ITry= 2 IFail=1 DXMaxC= 7.56D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03072764 RMS(Int)= 0.13569510 Iteration 2 RMS(Cart)= 0.02227303 RMS(Int)= 0.11383426 Iteration 3 RMS(Cart)= 0.01240281 RMS(Int)= 0.25085416 Iteration 4 RMS(Cart)= 0.08312860 RMS(Int)= 0.22322929 Iteration 5 RMS(Cart)= 0.01582763 RMS(Int)= 0.20800054 Iteration 6 RMS(Cart)= 0.00804068 RMS(Int)= 0.19657948 Iteration 7 RMS(Cart)= 0.00436511 RMS(Int)= 0.18517239 Iteration 8 RMS(Cart)= 0.00199555 RMS(Int)= 0.17462539 Iteration 9 RMS(Cart)= 0.00074378 RMS(Int)= 0.16734435 Iteration 10 RMS(Cart)= 0.00024466 RMS(Int)= 0.16418646 Iteration 11 RMS(Cart)= 0.00012713 RMS(Int)= 0.16237124 Iteration 12 RMS(Cart)= 0.00009622 RMS(Int)= 0.16089039 Iteration 13 RMS(Cart)= 0.00008215 RMS(Int)= 0.15953917 Iteration 14 RMS(Cart)= 0.00007357 RMS(Int)= 0.15825020 Iteration 15 RMS(Cart)= 0.00006754 RMS(Int)= 0.15699227 Iteration 16 RMS(Cart)= 0.00006293 RMS(Int)= 0.15574656 Iteration 17 RMS(Cart)= 0.00005927 RMS(Int)= 0.15449825 Iteration 18 RMS(Cart)= 0.00005627 RMS(Int)= 0.15323168 Iteration 19 RMS(Cart)= 0.00005380 RMS(Int)= 0.15192496 Iteration 20 RMS(Cart)= 0.00005177 RMS(Int)= 0.15053761 Iteration 21 RMS(Cart)= 0.00005020 RMS(Int)= 0.14896666 Iteration 22 RMS(Cart)= 0.00004915 RMS(Int)= 0.14672896 Iteration 23 RMS(Cart)= 0.00004954 RMS(Int)= 0.10309558 New curvilinear step failed, DQL= 3.14D+00 SP=-9.70D-01. ITry= 3 IFail=1 DXMaxC= 7.31D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03047665 RMS(Int)= 0.13246428 Iteration 2 RMS(Cart)= 0.02190975 RMS(Int)= 0.11087456 Iteration 3 RMS(Cart)= 0.01149740 RMS(Int)= 0.26727131 Iteration 4 RMS(Cart)= 0.08285043 RMS(Int)= 0.23578840 Iteration 5 RMS(Cart)= 0.01618223 RMS(Int)= 0.21986932 Iteration 6 RMS(Cart)= 0.00834562 RMS(Int)= 0.20618933 Iteration 7 RMS(Cart)= 0.00379298 RMS(Int)= 0.19208208 Iteration 8 RMS(Cart)= 0.00113661 RMS(Int)= 0.17898649 Iteration 9 RMS(Cart)= 0.00030356 RMS(Int)= 0.17111231 Iteration 10 RMS(Cart)= 0.00008578 RMS(Int)= 0.16880247 Iteration 11 RMS(Cart)= 0.00005764 RMS(Int)= 0.16723404 Iteration 12 RMS(Cart)= 0.00004961 RMS(Int)= 0.16585786 Iteration 13 RMS(Cart)= 0.00004579 RMS(Int)= 0.16456085 Iteration 14 RMS(Cart)= 0.00004357 RMS(Int)= 0.16330077 Iteration 15 RMS(Cart)= 0.00004216 RMS(Int)= 0.16205479 Iteration 16 RMS(Cart)= 0.00004122 RMS(Int)= 0.16080621 Iteration 17 RMS(Cart)= 0.00004062 RMS(Int)= 0.15953796 Iteration 18 RMS(Cart)= 0.00004027 RMS(Int)= 0.15822624 Iteration 19 RMS(Cart)= 0.00004019 RMS(Int)= 0.15682578 Iteration 20 RMS(Cart)= 0.00004042 RMS(Int)= 0.15521515 Iteration 21 RMS(Cart)= 0.00004122 RMS(Int)= 0.15272756 Iteration 22 RMS(Cart)= 0.00004396 RMS(Int)= 0.09910693 New curvilinear step failed, DQL= 3.14D+00 SP=-9.60D-01. ITry= 4 IFail=1 DXMaxC= 7.09D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03027321 RMS(Int)= 0.12929987 Iteration 2 RMS(Cart)= 0.02155477 RMS(Int)= 0.10804232 Iteration 3 RMS(Cart)= 0.01026224 RMS(Int)= 0.26727190 Iteration 4 RMS(Cart)= 0.07857486 RMS(Int)= 0.24141076 Iteration 5 RMS(Cart)= 0.01851558 RMS(Int)= 0.22361858 Iteration 6 RMS(Cart)= 0.00837754 RMS(Int)= 0.20865874 Iteration 7 RMS(Cart)= 0.00293348 RMS(Int)= 0.19366345 Iteration 8 RMS(Cart)= 0.00060252 RMS(Int)= 0.18040417 Iteration 9 RMS(Cart)= 0.00017274 RMS(Int)= 0.17429845 Iteration 10 RMS(Cart)= 0.00006048 RMS(Int)= 0.17245218 Iteration 11 RMS(Cart)= 0.00004819 RMS(Int)= 0.17099735 Iteration 12 RMS(Cart)= 0.00004395 RMS(Int)= 0.16966875 Iteration 13 RMS(Cart)= 0.00004193 RMS(Int)= 0.16839505 Iteration 14 RMS(Cart)= 0.00004089 RMS(Int)= 0.16714498 Iteration 15 RMS(Cart)= 0.00004035 RMS(Int)= 0.16589903 Iteration 16 RMS(Cart)= 0.00004014 RMS(Int)= 0.16464015 Iteration 17 RMS(Cart)= 0.00004017 RMS(Int)= 0.16334732 Iteration 18 RMS(Cart)= 0.00004048 RMS(Int)= 0.16198470 Iteration 19 RMS(Cart)= 0.00004086 RMS(Int)= 0.16046894 Iteration 20 RMS(Cart)= 0.00004183 RMS(Int)= 0.15846702 Iteration 21 RMS(Cart)= 0.00004406 RMS(Int)= 0.05103358 New curvilinear step failed, DQL= 3.14D+00 SP=-9.39D-01. ITry= 5 IFail=1 DXMaxC= 6.86D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03010929 RMS(Int)= 0.12621537 Iteration 2 RMS(Cart)= 0.02119688 RMS(Int)= 0.10552116 Iteration 3 RMS(Cart)= 0.00841900 RMS(Int)= 0.26166465 Iteration 4 RMS(Cart)= 0.07677835 RMS(Int)= 0.24367798 Iteration 5 RMS(Cart)= 0.02087061 RMS(Int)= 0.22449828 Iteration 6 RMS(Cart)= 0.00772232 RMS(Int)= 0.20885368 Iteration 7 RMS(Cart)= 0.00187422 RMS(Int)= 0.19355038 Iteration 8 RMS(Cart)= 0.00032680 RMS(Int)= 0.18100361 Iteration 9 RMS(Cart)= 0.00011032 RMS(Int)= 0.17714093 Iteration 10 RMS(Cart)= 0.00005405 RMS(Int)= 0.17546809 Iteration 11 RMS(Cart)= 0.00004603 RMS(Int)= 0.17406779 Iteration 12 RMS(Cart)= 0.00004315 RMS(Int)= 0.17276358 Iteration 13 RMS(Cart)= 0.00004185 RMS(Int)= 0.17150144 Iteration 14 RMS(Cart)= 0.00004128 RMS(Int)= 0.17025487 Iteration 15 RMS(Cart)= 0.00004111 RMS(Int)= 0.16900547 Iteration 16 RMS(Cart)= 0.00004126 RMS(Int)= 0.16773482 Iteration 17 RMS(Cart)= 0.00004150 RMS(Int)= 0.16641686 Iteration 18 RMS(Cart)= 0.00004207 RMS(Int)= 0.16500136 Iteration 19 RMS(Cart)= 0.00004300 RMS(Int)= 0.16334404 Iteration 20 RMS(Cart)= 0.00004449 RMS(Int)= 0.16049520 Iteration 21 RMS(Cart)= 0.00004960 RMS(Int)= 0.09212772 New curvilinear step failed, DQL= 3.14D+00 SP=-9.35D-01. ITry= 6 IFail=1 DXMaxC= 6.63D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02990721 RMS(Int)= 0.12326352 Iteration 2 RMS(Cart)= 0.02084157 RMS(Int)= 0.10402686 Iteration 3 RMS(Cart)= 0.00531939 RMS(Int)= 0.25240981 Iteration 4 RMS(Cart)= 0.07059424 RMS(Int)= 0.24670221 Iteration 5 RMS(Cart)= 0.03035083 RMS(Int)= 0.22733241 Iteration 6 RMS(Cart)= 0.00466806 RMS(Int)= 0.21172175 Iteration 7 RMS(Cart)= 0.00087306 RMS(Int)= 0.19612871 Iteration 8 RMS(Cart)= 0.00022230 RMS(Int)= 0.18330030 Iteration 9 RMS(Cart)= 0.00010077 RMS(Int)= 0.17976783 Iteration 10 RMS(Cart)= 0.00005302 RMS(Int)= 0.17813534 Iteration 11 RMS(Cart)= 0.00004613 RMS(Int)= 0.17675097 Iteration 12 RMS(Cart)= 0.00004373 RMS(Int)= 0.17545492 Iteration 13 RMS(Cart)= 0.00004267 RMS(Int)= 0.17419658 Iteration 14 RMS(Cart)= 0.00004232 RMS(Int)= 0.17295070 Iteration 15 RMS(Cart)= 0.00004235 RMS(Int)= 0.17169882 Iteration 16 RMS(Cart)= 0.00004265 RMS(Int)= 0.17042138 Iteration 17 RMS(Cart)= 0.00004318 RMS(Int)= 0.16908899 Iteration 18 RMS(Cart)= 0.00004398 RMS(Int)= 0.16764027 Iteration 19 RMS(Cart)= 0.00004520 RMS(Int)= 0.16587919 Iteration 20 RMS(Cart)= 0.00004738 RMS(Int)= 0.16166429 Iteration 21 RMS(Cart)= 0.00005715 RMS(Int)= 0.09157683 New curvilinear step failed, DQL= 3.14D+00 SP=-9.23D-01. ITry= 7 IFail=1 DXMaxC= 6.41D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02972334 RMS(Int)= 0.12041812 Iteration 2 RMS(Cart)= 0.02033462 RMS(Int)= 0.10800566 Iteration 3 RMS(Cart)= 0.00497298 RMS(Int)= 0.23110568 Iteration 4 RMS(Cart)= 0.01246012 RMS(Int)= 0.22737222 Iteration 5 RMS(Cart)= 0.00776596 RMS(Int)= 0.22448823 Iteration 6 RMS(Cart)= 0.00386099 RMS(Int)= 0.22274276 Iteration 7 RMS(Cart)= 0.00206300 RMS(Int)= 0.22173126 Iteration 8 RMS(Cart)= 0.00128736 RMS(Int)= 0.22107931 Iteration 9 RMS(Cart)= 0.00088094 RMS(Int)= 0.22062589 Iteration 10 RMS(Cart)= 0.00063230 RMS(Int)= 0.22029729 Iteration 11 RMS(Cart)= 0.00047058 RMS(Int)= 0.22005121 Iteration 12 RMS(Cart)= 0.00035751 RMS(Int)= 0.21986346 Iteration 13 RMS(Cart)= 0.00027541 RMS(Int)= 0.21971839 Iteration 14 RMS(Cart)= 0.00021447 RMS(Int)= 0.21960515 Iteration 15 RMS(Cart)= 0.00016836 RMS(Int)= 0.21951611 Iteration 16 RMS(Cart)= 0.00013297 RMS(Int)= 0.21944569 Iteration 17 RMS(Cart)= 0.00010552 RMS(Int)= 0.21938976 Iteration 18 RMS(Cart)= 0.00008403 RMS(Int)= 0.21934518 Iteration 19 RMS(Cart)= 0.00006711 RMS(Int)= 0.21930955 Iteration 20 RMS(Cart)= 0.00005372 RMS(Int)= 0.21928102 Iteration 21 RMS(Cart)= 0.00004307 RMS(Int)= 0.21925813 Iteration 22 RMS(Cart)= 0.00003504 RMS(Int)= 0.21923951 Iteration 23 RMS(Cart)= 0.00002808 RMS(Int)= 0.21922458 Iteration 24 RMS(Cart)= 0.00002249 RMS(Int)= 0.21921263 Iteration 25 RMS(Cart)= 0.00001802 RMS(Int)= 0.21920304 Iteration 26 RMS(Cart)= 0.00001446 RMS(Int)= 0.21919536 Iteration 27 RMS(Cart)= 0.00001161 RMS(Int)= 0.21918918 Iteration 28 RMS(Cart)= 0.00000933 RMS(Int)= 0.21918421 Iteration 29 RMS(Cart)= 0.00000751 RMS(Int)= 0.21918022 Iteration 30 RMS(Cart)= 0.00000605 RMS(Int)= 0.21917700 Iteration 31 RMS(Cart)= 0.00000489 RMS(Int)= 0.21917440 Iteration 32 RMS(Cart)= 0.00000392 RMS(Int)= 0.21917231 Iteration 33 RMS(Cart)= 0.00000317 RMS(Int)= 0.21917062 Iteration 34 RMS(Cart)= 0.00000256 RMS(Int)= 0.21916926 Iteration 35 RMS(Cart)= 0.00000206 RMS(Int)= 0.21916816 Iteration 36 RMS(Cart)= 0.00000166 RMS(Int)= 0.21916728 Iteration 37 RMS(Cart)= 0.00000134 RMS(Int)= 0.21916656 Iteration 38 RMS(Cart)= 0.00000108 RMS(Int)= 0.21916599 Iteration 39 RMS(Cart)= 0.00000087 RMS(Int)= 0.21916553 ITry= 8 IFail=0 DXMaxC= 3.78D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05006 -0.00154 0.01189 -0.01421 0.00492 2.05498 R2 2.49138 0.01948 0.05259 -0.02736 0.04813 2.53951 R3 2.83376 0.01066 0.02454 -0.00039 0.02397 2.85773 R4 2.05226 -0.00144 0.01482 -0.01526 0.00665 2.05891 R5 2.82889 0.01219 0.01737 0.00716 0.02104 2.84993 R6 2.12921 -0.00131 0.03380 -0.01422 0.01904 2.14824 R7 2.88373 0.01028 -0.00850 0.03779 -0.00430 2.87942 R8 2.87879 -0.00146 0.05337 -0.01618 0.03435 2.91314 R9 2.12381 -0.00197 0.02882 -0.01412 0.01570 2.13951 R10 2.87679 0.01221 0.00055 0.04241 -0.00154 2.87525 R11 2.88382 0.00053 0.04977 -0.01451 0.03173 2.91555 R12 2.09650 -0.00902 0.00135 -0.02472 -0.00117 2.09533 R13 3.49301 -0.03881 -0.58319 -0.26299 -0.28445 3.20857 R14 2.79386 0.01160 0.11766 0.00840 0.07284 2.86670 R15 2.08163 -0.00259 -0.00601 -0.00492 -0.00216 2.07947 R16 2.76703 0.00520 -0.03746 0.02212 -0.02225 2.74479 R17 2.23793 -0.02252 0.13206 -0.06720 0.07400 2.31193 R18 2.04548 -0.00457 -0.01028 -0.00459 -0.00425 2.04123 R19 3.25159 -0.02145 -0.13189 -0.31571 -0.12807 3.12352 R20 2.27603 -0.02902 0.16468 -0.07583 0.09453 2.37056 R21 2.04279 -0.00525 -0.01366 -0.00476 -0.00603 2.03675 R22 2.82534 0.01219 0.11752 -0.02532 0.09835 2.92369 R23 2.55057 0.02098 0.08337 -0.01485 0.07373 2.62429 R24 2.13782 0.01019 0.02781 0.01989 0.02396 2.16178 R25 2.22024 -0.02642 -0.21038 -0.02821 -0.13451 2.08573 A1 2.20241 0.00253 0.05764 -0.00311 0.03232 2.23473 A2 2.07704 0.00229 -0.00179 0.01204 -0.00252 2.07453 A3 2.00351 -0.00486 -0.05629 -0.00857 -0.03055 1.97296 A4 2.19910 0.00299 0.05994 -0.00130 0.03444 2.23353 A5 2.02530 -0.00714 -0.06040 -0.01939 -0.03586 1.98944 A6 2.05878 0.00414 0.00087 0.02070 0.00122 2.06001 A7 1.86520 -0.00096 0.01173 0.00153 0.01331 1.87851 A8 1.93877 0.00298 0.05143 -0.01126 0.03270 1.97147 A9 1.89883 -0.00091 -0.00459 -0.00903 -0.01697 1.88186 A10 1.81684 0.00386 0.01174 0.04386 0.00536 1.82220 A11 1.99183 0.00244 -0.02755 0.02274 -0.00915 1.98268 A12 1.95019 -0.00689 -0.03684 -0.04485 -0.02191 1.92829 A13 1.89553 -0.00125 0.01563 -0.00458 0.01551 1.91104 A14 1.90421 0.00566 0.06238 0.00341 0.03946 1.94367 A15 1.90383 -0.00254 -0.01160 -0.01333 -0.02144 1.88240 A16 1.84209 0.00059 -0.01111 0.02604 -0.01103 1.83106 A17 1.98919 0.00325 -0.02061 0.02158 -0.00582 1.98337 A18 1.92683 -0.00531 -0.02865 -0.03217 -0.01367 1.91316 A19 1.98761 0.00535 0.03044 0.03099 0.01859 2.00619 A20 1.78025 0.00878 0.07353 0.04440 0.04145 1.82170 A21 1.81959 -0.00611 -0.09896 0.00628 -0.05914 1.76045 A22 2.48045 -0.01664 -0.15400 -0.09501 -0.11444 2.36601 A23 1.60350 0.00038 0.05251 0.01171 0.06172 1.66521 A24 1.58290 0.00982 0.18030 0.03430 0.10608 1.68898 A25 1.86289 0.00257 0.05485 0.00803 0.02353 1.88642 A26 2.08336 0.00257 0.05755 -0.00878 0.02875 2.11211 A27 1.80581 -0.00507 0.01639 -0.01902 0.01672 1.82253 A28 2.25961 -0.00874 -0.19097 -0.02864 -0.11903 2.14058 A29 1.70934 0.00930 0.06781 0.04614 0.02922 1.73856 A30 1.58497 0.00295 0.10865 0.03539 0.07896 1.66393 A31 1.93608 -0.00730 -0.04831 0.01645 -0.03555 1.90053 A32 2.09738 0.00126 0.10479 -0.02445 0.03855 2.13592 A33 1.86875 0.00394 -0.01931 0.04102 0.00190 1.87065 A34 1.72063 -0.00025 -0.03246 0.05806 0.01303 1.73365 A35 1.47988 0.01671 0.29036 -0.03734 0.16939 1.64927 A36 2.21665 -0.01005 -0.18899 -0.03891 -0.12787 2.08878 A37 1.86086 0.00345 -0.02560 0.04200 -0.00045 1.86041 A38 1.93460 -0.00849 -0.06011 0.01147 -0.04222 1.89238 A39 2.10382 0.00323 0.11314 -0.01223 0.04479 2.14861 A40 1.44830 0.01835 0.31715 -0.03204 0.18429 1.63259 A41 2.24163 -0.01097 -0.17646 -0.05047 -0.12419 2.11744 A42 1.70456 -0.00136 -0.05116 0.05575 0.00508 1.70963 A43 1.86144 -0.00172 -0.03595 -0.00814 -0.02233 1.83911 A44 1.95839 -0.00749 -0.26798 0.01947 -0.14454 1.81385 A45 1.62768 -0.00460 -0.02629 -0.00544 -0.00817 1.61951 A46 1.98366 -0.00557 -0.18466 -0.00741 -0.11923 1.86444 A47 1.46634 0.00244 0.16405 -0.05016 0.05604 1.52238 A48 1.60888 0.00899 0.00632 0.05470 0.01188 1.62076 A49 3.08544 -0.00245 0.14239 -0.06170 0.05469 3.14012 A50 1.57921 -0.00721 -0.11650 -0.00722 -0.05985 1.51937 D1 0.00873 -0.00058 -0.00018 -0.00448 -0.00055 0.00818 D2 -3.13150 0.00139 0.04731 -0.01874 0.02020 -3.11130 D3 3.12719 -0.00277 -0.05623 0.01448 -0.02587 3.10132 D4 -0.01305 -0.00080 -0.00873 0.00023 -0.00511 -0.01816 D5 0.06295 0.00038 0.00707 -0.00243 0.00383 0.06678 D6 2.06261 0.00339 0.03398 0.02772 0.02124 2.08385 D7 -2.11445 -0.00119 0.02993 -0.01757 0.01497 -2.09948 D8 -3.05729 0.00238 0.05898 -0.01975 0.02604 -3.03124 D9 -1.05763 0.00539 0.08589 0.01041 0.04345 -1.01417 D10 1.04850 0.00081 0.08184 -0.03488 0.03718 1.08568 D11 3.08453 -0.00213 -0.04312 0.01382 -0.01720 3.06733 D12 1.11345 -0.00763 -0.08748 -0.03321 -0.04826 1.06519 D13 -1.04031 -0.00029 -0.07202 0.03694 -0.03024 -1.07055 D14 -0.05582 -0.00032 0.00124 0.00078 0.00131 -0.05451 D15 -2.02690 -0.00582 -0.04311 -0.04625 -0.02976 -2.05665 D16 2.10253 0.00151 -0.02766 0.02389 -0.01174 2.09079 D17 1.96558 -0.01137 -0.21349 -0.07470 -0.14756 1.81802 D18 -0.95925 -0.00084 0.00172 0.00139 0.00613 -0.95312 D19 -2.59687 -0.01218 -0.19028 -0.04825 -0.10107 -2.69793 D20 -0.03586 -0.01369 -0.25557 -0.09504 -0.18188 -0.21775 D21 -2.96070 -0.00317 -0.04036 -0.01895 -0.02819 -2.98889 D22 1.68487 -0.01450 -0.23236 -0.06859 -0.13539 1.54948 D23 -2.19356 -0.01525 -0.20824 -0.12561 -0.16206 -2.35562 D24 1.16479 -0.00472 0.00698 -0.04953 -0.00837 1.15642 D25 -0.47283 -0.01605 -0.18502 -0.09917 -0.11556 -0.58839 D26 0.96353 0.00574 0.09376 -0.00497 0.05182 1.01535 D27 -0.58446 -0.01343 -0.23248 0.01151 -0.13897 -0.72343 D28 -2.55625 -0.00694 -0.19428 -0.06412 -0.14010 -2.69635 D29 3.04440 0.00545 0.08759 0.00518 0.05112 3.09552 D30 1.49641 -0.01371 -0.23865 0.02166 -0.13966 1.35675 D31 -0.47538 -0.00723 -0.20044 -0.05397 -0.14079 -0.61617 D32 -1.18338 0.00718 0.05624 0.04538 0.03663 -1.14676 D33 -2.73138 -0.01198 -0.27000 0.06187 -0.15416 -2.88554 D34 1.58002 -0.00549 -0.23180 -0.01376 -0.15529 1.42473 D35 0.98106 0.00162 0.00377 0.00641 0.00153 0.98259 D36 -1.78637 0.01202 0.25347 0.08018 0.16589 -1.62049 D37 2.77396 0.01072 0.09898 0.05234 0.04800 2.82196 D38 3.01505 0.00320 0.04571 0.01643 0.03329 3.04835 D39 0.24762 0.01361 0.29542 0.09019 0.19766 0.44527 D40 -1.47523 0.01231 0.14093 0.06235 0.07976 -1.39547 D41 -1.11093 0.00444 -0.00399 0.04039 0.01189 -1.09904 D42 2.40482 0.01485 0.24572 0.11415 0.17625 2.58107 D43 0.68197 0.01355 0.09123 0.08631 0.05836 0.74033 D44 0.64129 0.01152 0.21161 -0.02087 0.12801 0.76930 D45 2.63146 0.00615 0.20222 0.05366 0.14201 2.77347 D46 -0.94527 -0.00636 -0.09056 -0.00026 -0.04998 -0.99525 D47 -1.48022 0.01279 0.21417 -0.01984 0.12754 -1.35267 D48 0.50995 0.00742 0.20477 0.05470 0.14154 0.65150 D49 -3.06678 -0.00510 -0.08801 0.00077 -0.05044 -3.11722 D50 2.73350 0.01363 0.26366 -0.04475 0.15473 2.88824 D51 -1.55951 0.00826 0.25427 0.02978 0.16873 -1.39078 D52 1.14694 -0.00425 -0.03852 -0.02414 -0.02325 1.12369 D53 -0.02213 -0.00021 -0.00570 -0.00088 -0.00590 -0.02803 D54 2.69416 -0.00830 -0.22896 -0.07753 -0.12981 2.56435 D55 -1.88448 0.00130 -0.05708 0.00117 -0.04120 -1.92568 D56 -2.83770 0.00791 0.28067 0.07000 0.15607 -2.68163 D57 -0.12141 -0.00018 0.05741 -0.00665 0.03216 -0.08925 D58 1.58314 0.00942 0.22929 0.07204 0.12077 1.70390 D59 1.80582 -0.00368 -0.07061 0.01624 -0.03466 1.77116 D60 -1.76107 -0.01177 -0.29387 -0.06041 -0.15857 -1.91964 D61 -0.05653 -0.00217 -0.12198 0.01828 -0.06997 -0.12649 D62 2.53772 0.00922 0.20741 0.01206 0.11220 2.64992 D63 -1.73434 0.01396 0.24113 0.04884 0.13815 -1.59618 D64 0.74754 -0.00201 0.08249 -0.04330 0.05051 0.79805 D65 -2.44856 -0.00369 -0.01244 -0.00800 0.00307 -2.44549 D66 -0.53898 0.00066 0.06796 0.01003 0.04182 -0.49715 D67 1.73129 -0.00641 -0.10238 -0.00601 -0.05681 1.67448 D68 -0.01873 0.00076 -0.00028 0.00521 0.00034 -0.01839 D69 1.89622 -0.00318 0.01911 0.00743 0.01255 1.90877 D70 -2.74227 0.01022 0.25947 0.05675 0.13996 -2.60230 D71 -1.94415 0.00343 -0.02990 -0.00171 -0.01790 -1.96205 D72 -0.02919 -0.00051 -0.01051 0.00052 -0.00569 -0.03488 D73 1.61550 0.01289 0.22985 0.04983 0.12172 1.73723 D74 2.64898 -0.00879 -0.24748 -0.04653 -0.13278 2.51620 D75 -1.71925 -0.01272 -0.22810 -0.04431 -0.12057 -1.83982 D76 -0.07456 0.00067 0.01226 0.00501 0.00685 -0.06771 D77 0.98793 -0.00609 0.02847 -0.06749 0.01391 1.00184 D78 2.62536 0.00124 0.00397 -0.01063 0.01431 2.63967 D79 -2.12372 -0.00493 -0.01565 -0.03985 -0.01747 -2.14119 D80 -1.12350 0.01037 0.03070 0.08044 0.02879 -1.09471 D81 -3.11056 0.01555 0.21757 0.08391 0.14813 -2.96244 D82 -0.56438 0.00752 0.32119 -0.03225 -2.30674 -2.87112 Item Value Threshold Converged? Maximum Force 0.038807 0.000450 NO RMS Force 0.009363 0.000300 NO Maximum Displacement 0.377573 0.001800 NO RMS Displacement 0.085337 0.001200 NO Predicted change in Energy=-1.025039D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.038737 -1.103613 0.032854 2 1 0 -7.122061 -1.198197 0.035751 3 6 0 -5.305758 0.019366 -0.054303 4 1 0 -5.659998 1.046805 -0.131457 5 6 0 -3.816849 -0.220037 -0.070437 6 1 0 -3.308229 0.784683 -0.225871 7 6 0 -5.196303 -2.358930 0.069891 8 1 0 -5.870190 -3.267636 0.025570 9 6 0 -3.363117 -1.062102 -1.256518 10 1 0 -2.866553 -0.495189 -2.069830 11 6 0 -4.310056 -2.468246 -1.162029 12 1 0 -4.644004 -3.020044 -2.053596 13 6 0 -4.317536 -2.301640 1.336718 14 1 0 -5.003381 -1.926932 2.277974 15 1 0 -3.881469 -3.185536 1.778694 16 6 0 -3.434930 -0.906452 1.255987 17 1 0 -4.073758 -0.356786 2.185180 18 1 0 -2.451268 -0.839767 1.691445 19 8 0 -3.284930 -3.426213 -0.786385 20 8 0 -2.086707 -1.668635 -0.705011 21 6 0 -1.968970 -2.874253 -1.384096 22 1 0 -1.120378 -3.237737 -0.708500 23 1 0 -1.874302 -3.832956 -1.922734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087450 0.000000 3 C 1.343852 2.188499 0.000000 4 H 2.189689 2.684328 1.089526 0.000000 5 C 2.393358 3.448550 1.508119 2.237366 0.000000 6 H 3.329906 4.306457 2.145989 2.368214 1.136800 7 C 1.512245 2.248780 2.384050 3.443048 2.549009 8 H 2.170588 2.418649 3.336067 4.322410 3.676042 9 C 2.970378 3.977203 2.527597 3.314952 1.523724 10 H 3.854116 4.799692 3.205750 3.733412 2.230772 11 C 2.505655 3.309846 2.899430 3.903845 2.547405 12 H 3.157731 3.718235 3.697717 4.611521 3.529469 13 C 2.469385 3.282600 2.880728 3.894845 2.562000 14 H 2.605836 3.169767 3.052708 3.883248 3.136301 15 H 3.469317 4.181961 3.957256 4.972378 3.495374 16 C 2.883529 3.894744 2.464548 3.269731 1.541567 17 H 3.008555 3.823634 2.583526 3.138954 2.274315 18 H 3.961120 4.968512 3.454542 4.144644 2.313678 19 O 3.694465 4.512598 4.060998 5.106640 3.327926 20 O 4.059832 5.111246 3.692569 4.524488 2.344038 21 C 4.658961 5.601739 4.612541 5.528787 3.490734 22 H 5.412425 6.382307 5.343604 6.268846 4.096901 23 H 5.349407 6.190040 5.486922 6.430570 4.500854 6 7 8 9 10 6 H 0.000000 7 C 3.678940 0.000000 8 H 4.800849 1.132181 0.000000 9 C 2.115623 2.608006 3.576806 0.000000 10 H 2.287648 3.671467 4.593364 1.108803 0.000000 11 C 3.530099 1.521517 2.117412 1.697900 2.607826 12 H 4.427282 2.291573 2.426472 2.471749 3.087797 13 C 3.603577 1.542843 2.250109 3.028571 4.119853 14 H 4.061482 2.258201 2.760828 3.991369 5.051665 15 H 4.484363 2.309128 2.652394 3.740343 4.804077 16 C 2.252086 2.572732 3.608269 2.518345 3.399007 17 H 2.775275 3.121400 4.045260 3.584378 4.425111 18 H 2.655056 3.531644 4.512063 3.093766 3.799788 19 O 4.248101 2.350670 2.714403 2.411672 3.226945 20 O 2.782169 3.278196 4.171965 1.516993 1.961599 21 C 4.064839 3.577054 4.166705 2.289938 2.633597 22 H 4.604290 4.241622 4.806294 3.172316 3.524758 23 H 5.124264 4.144756 4.481361 3.215284 3.485239 11 12 13 14 15 11 C 0.000000 12 H 1.100406 0.000000 13 C 2.504307 3.480937 0.000000 14 H 3.550682 4.481802 1.223419 0.000000 15 H 3.057130 3.910920 1.080171 1.758423 0.000000 16 C 3.008629 4.108829 1.652894 2.132106 2.380513 17 H 3.964583 5.038388 2.135831 1.827066 2.864268 18 H 3.774832 4.856649 2.397052 2.835353 2.748767 19 O 1.452478 1.902073 2.615054 3.819845 2.644506 20 O 2.406559 3.191357 3.089652 4.179941 3.419203 21 C 2.386386 2.761394 3.639571 4.849312 3.709150 22 H 3.312378 3.777912 3.909094 5.070991 3.716514 23 H 2.893787 2.889499 4.351821 5.574048 4.260098 16 17 18 19 20 16 C 0.000000 17 H 1.254446 0.000000 18 H 1.077804 1.763383 0.000000 19 O 3.246995 4.344403 3.677545 0.000000 20 O 2.498828 3.744666 2.561821 2.128718 0.000000 21 C 3.604347 4.848454 3.718965 1.547150 1.388716 22 H 3.827695 5.039416 3.644347 2.174138 1.842792 23 H 4.593936 5.813461 4.728040 1.856502 2.492439 21 22 23 21 C 0.000000 22 H 1.143966 0.000000 23 H 1.103723 1.548241 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 -2.051450 -0.732170 -0.622720 2 1 0 -2.821502 -1.425420 -0.952826 3 6 0 -2.040082 0.607042 -0.733718 4 1 0 -2.804111 1.250102 -1.169380 5 6 0 -0.786880 1.255719 -0.201623 6 1 0 -0.856181 2.369200 -0.419962 7 6 0 -0.785518 -1.285941 -0.008196 8 1 0 -0.808830 -2.417119 -0.049747 9 6 0 0.472058 0.803963 -0.931504 10 1 0 0.886994 1.541116 -1.648357 11 6 0 0.441811 -0.889696 -0.815455 12 1 0 0.837037 -1.545978 -1.605382 13 6 0 -0.668428 -0.721751 1.423008 14 1 0 -1.762432 -0.789856 1.966395 15 1 0 -0.065210 -1.195088 2.183829 16 6 0 -0.686704 0.926537 1.301052 17 1 0 -1.830250 1.028933 1.806475 18 1 0 -0.156271 1.546369 2.005403 19 8 0 1.554668 -1.090252 0.096147 20 8 0 1.522163 1.037807 0.138011 21 6 0 2.507702 0.103148 -0.151229 22 1 0 3.059422 0.295665 0.832235 23 1 0 3.291628 -0.639478 -0.379640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0563537 1.1803257 1.0661770 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 387.9743744403 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.020050 -0.003151 0.007564 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.789529482225E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0021 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 0.001296478 0.007703160 -0.008326511 2 1 0.005606592 0.002434329 0.001776416 3 6 -0.010748874 -0.003652891 -0.006084954 4 1 -0.000314087 -0.006671651 0.002118372 5 6 0.019527107 0.033057982 0.004836282 6 1 -0.000318035 -0.006432075 0.010973622 7 6 -0.014571953 -0.022007210 0.006987093 8 1 0.005414700 0.004130951 0.008991445 9 6 0.002979891 -0.040569569 0.030170646 10 1 -0.028863054 -0.009007765 -0.009725788 11 6 0.057540149 0.017412650 -0.008128225 12 1 -0.014997751 0.022648990 -0.006332491 13 6 -0.014899123 0.065726170 0.043609899 14 1 0.015455318 -0.022475268 -0.034731156 15 1 0.009814422 -0.001024966 -0.017162424 16 6 -0.073477317 -0.005775681 0.050980236 17 1 0.030870717 -0.011120641 -0.041710888 18 1 0.005111196 -0.011360277 -0.016260457 19 8 0.005120650 -0.012880272 -0.005969503 20 8 -0.001219868 0.025480653 -0.064974246 21 6 -0.002942498 -0.052093521 0.101593125 22 1 0.001447753 -0.007840720 0.005492261 23 1 0.002167586 0.034317620 -0.048122755 ------------------------------------------------------------------- Cartesian Forces: Max 0.101593125 RMS 0.027646545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051489827 RMS 0.010114455 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= -7.09D-02 DEPred=-1.03D-01 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.53D+00 DXNew= 4.0363D+00 7.6011D+00 Trust test= 6.92D-01 RLast= 2.53D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00726 0.00934 0.01174 0.01507 Eigenvalues --- 0.01798 0.01990 0.02511 0.03203 0.03761 Eigenvalues --- 0.04059 0.04429 0.04881 0.05246 0.05473 Eigenvalues --- 0.05560 0.05883 0.06408 0.06605 0.07189 Eigenvalues --- 0.07390 0.07608 0.08069 0.08489 0.09645 Eigenvalues --- 0.09917 0.10451 0.10810 0.11269 0.11782 Eigenvalues --- 0.11981 0.12351 0.13779 0.15582 0.15986 Eigenvalues --- 0.16010 0.17581 0.18342 0.20827 0.22378 Eigenvalues --- 0.23790 0.24241 0.24925 0.28132 0.36918 Eigenvalues --- 0.37074 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37472 0.38129 Eigenvalues --- 0.40952 0.44360 0.45088 0.47729 0.53916 Eigenvalues --- 0.62645 0.83492 1.38838 RFO step: Lambda=-7.74162210D-02 EMin= 1.12124673D-03 Quartic linear search produced a step of 0.41486. Iteration 1 RMS(Cart)= 0.01008971 RMS(Int)= 0.19872384 Iteration 2 RMS(Cart)= 0.05834950 RMS(Int)= 0.17103308 Iteration 3 RMS(Cart)= 0.01270617 RMS(Int)= 0.15744119 Iteration 4 RMS(Cart)= 0.00083894 RMS(Int)= 0.14205160 Iteration 5 RMS(Cart)= 0.00085546 RMS(Int)= 0.12720350 Iteration 6 RMS(Cart)= 0.00094453 RMS(Int)= 0.11615163 Iteration 7 RMS(Cart)= 0.00034193 RMS(Int)= 0.11385247 Iteration 8 RMS(Cart)= 0.00023074 RMS(Int)= 0.11243777 Iteration 9 RMS(Cart)= 0.00021296 RMS(Int)= 0.11117402 Iteration 10 RMS(Cart)= 0.00020848 RMS(Int)= 0.10996320 Iteration 11 RMS(Cart)= 0.00020866 RMS(Int)= 0.10876942 Iteration 12 RMS(Cart)= 0.00021118 RMS(Int)= 0.10757127 Iteration 13 RMS(Cart)= 0.00021521 RMS(Int)= 0.10634906 Iteration 14 RMS(Cart)= 0.00022046 RMS(Int)= 0.10507575 Iteration 15 RMS(Cart)= 0.00022698 RMS(Int)= 0.10369856 Iteration 16 RMS(Cart)= 0.00023524 RMS(Int)= 0.10206330 Iteration 17 RMS(Cart)= 0.00024704 RMS(Int)= 0.09901593 Iteration 18 RMS(Cart)= 0.00027668 RMS(Int)= 0.15657089 Iteration 19 RMS(Cart)= 0.00137087 RMS(Int)= 0.09968107 Iteration 20 RMS(Cart)= 0.00030221 RMS(Int)= 0.09835375 Iteration 21 RMS(Cart)= 0.00030885 RMS(Int)= 0.09685062 Iteration 22 RMS(Cart)= 0.00031823 RMS(Int)= 0.09474759 Iteration 23 RMS(Cart)= 0.00033617 RMS(Int)= 0.15636934 Iteration 24 RMS(Cart)= 0.00136841 RMS(Int)= 0.09996007 Iteration 25 RMS(Cart)= 0.00030243 RMS(Int)= 0.09866454 Iteration 26 RMS(Cart)= 0.00030841 RMS(Int)= 0.09723539 Iteration 27 RMS(Cart)= 0.00031671 RMS(Int)= 0.09543460 Iteration 28 RMS(Cart)= 0.00033066 RMS(Int)= 0.08871460 Iteration 29 RMS(Cart)= 0.00041205 RMS(Int)= 0.16776810 Iteration 30 RMS(Cart)= 0.00130143 RMS(Int)= 0.08855876 Iteration 31 RMS(Cart)= 0.00043974 RMS(Int)= 0.08671574 Iteration 32 RMS(Cart)= 0.00045313 RMS(Int)= 0.07742943 Iteration 33 RMS(Cart)= 0.00057767 RMS(Int)= 0.17958172 Iteration 34 RMS(Cart)= 0.00119277 RMS(Int)= 0.07682843 Iteration 35 RMS(Cart)= 0.00060370 RMS(Int)= 0.06694954 Iteration 36 RMS(Cart)= 0.00073776 RMS(Int)= 0.19071327 Iteration 37 RMS(Cart)= 0.00106064 RMS(Int)= 0.06545366 Iteration 38 RMS(Cart)= 0.00076908 RMS(Int)= 0.19142335 Iteration 39 RMS(Cart)= 0.00104399 RMS(Int)= 0.06590790 Iteration 40 RMS(Cart)= 0.00076997 RMS(Int)= 0.18574502 Iteration 41 RMS(Cart)= 0.00111011 RMS(Int)= 0.07167227 Iteration 42 RMS(Cart)= 0.00069170 RMS(Int)= 0.06855355 Iteration 43 RMS(Cart)= 0.00071996 RMS(Int)= 0.18833859 Iteration 44 RMS(Cart)= 0.00108510 RMS(Int)= 0.06874914 Iteration 45 RMS(Cart)= 0.00072720 RMS(Int)= 0.17559175 Iteration 46 RMS(Cart)= 0.00122143 RMS(Int)= 0.08135937 Iteration 47 RMS(Cart)= 0.00055032 RMS(Int)= 0.07950350 Iteration 48 RMS(Cart)= 0.00056229 RMS(Int)= 0.06925366 Iteration 49 RMS(Cart)= 0.00070243 RMS(Int)= 0.18825008 Iteration 50 RMS(Cart)= 0.00109207 RMS(Int)= 0.06802718 Iteration 51 RMS(Cart)= 0.00073185 RMS(Int)= 0.18808905 Iteration 52 RMS(Cart)= 0.00108518 RMS(Int)= 0.06922846 Iteration 53 RMS(Cart)= 0.00072346 RMS(Int)= 0.05961357 Iteration 54 RMS(Cart)= 0.00084746 RMS(Int)= 0.19868355 Iteration 55 RMS(Cart)= 0.00095208 RMS(Int)= 0.05589661 Iteration 56 RMS(Cart)= 0.00090412 RMS(Int)= 0.20267419 Iteration 57 RMS(Cart)= 0.00089241 RMS(Int)= 0.05235905 Iteration 58 RMS(Cart)= 0.00095320 RMS(Int)= 0.20670973 Iteration 59 RMS(Cart)= 0.00083339 RMS(Int)= 0.04006343 Iteration 60 RMS(Cart)= 0.00110520 RMS(Int)= 0.22169168 Iteration 61 RMS(Cart)= 0.00061383 RMS(Int)= 0.21925008 Iteration 62 RMS(Cart)= 0.00063475 RMS(Int)= 0.04027074 Iteration 63 RMS(Cart)= 0.00110764 RMS(Int)= 0.22131963 Iteration 64 RMS(Cart)= 0.00061569 RMS(Int)= 0.21818230 Iteration 65 RMS(Cart)= 0.00064728 RMS(Int)= 0.04226272 Iteration 66 RMS(Cart)= 0.00108918 RMS(Int)= 0.21856577 Iteration 67 RMS(Cart)= 0.00065245 RMS(Int)= 0.20979004 Iteration 68 RMS(Cart)= 0.00076950 RMS(Int)= 0.04988461 Iteration 69 RMS(Cart)= 0.00100241 RMS(Int)= 0.20774299 Iteration 70 RMS(Cart)= 0.00080664 RMS(Int)= 0.05113745 Iteration 71 RMS(Cart)= 0.00097950 RMS(Int)= 0.20740496 Iteration 72 RMS(Cart)= 0.00081587 RMS(Int)= 0.05063613 Iteration 73 RMS(Cart)= 0.00098131 RMS(Int)= 0.20845087 Iteration 74 RMS(Cart)= 0.00080398 RMS(Int)= 0.04715305 Iteration 75 RMS(Cart)= 0.00102172 RMS(Int)= 0.21282025 Iteration 76 RMS(Cart)= 0.00074281 RMS(Int)= 0.20606923 Iteration 77 RMS(Cart)= 0.00082719 RMS(Int)= 0.05304703 Iteration 78 RMS(Cart)= 0.00095950 RMS(Int)= 0.20359736 Iteration 79 RMS(Cart)= 0.00086771 RMS(Int)= 0.05498109 Iteration 80 RMS(Cart)= 0.00092961 RMS(Int)= 0.20216985 Iteration 81 RMS(Cart)= 0.00089039 RMS(Int)= 0.05611503 Iteration 82 RMS(Cart)= 0.00091231 RMS(Int)= 0.20111673 Iteration 83 RMS(Cart)= 0.00090644 RMS(Int)= 0.05701324 Iteration 84 RMS(Cart)= 0.00089924 RMS(Int)= 0.20009204 Iteration 85 RMS(Cart)= 0.00092128 RMS(Int)= 0.05796882 Iteration 86 RMS(Cart)= 0.00088604 RMS(Int)= 0.19876610 Iteration 87 RMS(Cart)= 0.00093970 RMS(Int)= 0.05926867 Iteration 88 RMS(Cart)= 0.00086865 RMS(Int)= 0.19652033 Iteration 89 RMS(Cart)= 0.00097012 RMS(Int)= 0.06147151 Iteration 90 RMS(Cart)= 0.00083901 RMS(Int)= 0.18968518 Iteration 91 RMS(Cart)= 0.00106007 RMS(Int)= 0.06798673 Iteration 92 RMS(Cart)= 0.00074694 RMS(Int)= 0.06362471 Iteration 93 RMS(Cart)= 0.00079189 RMS(Int)= 0.19405347 Iteration 94 RMS(Cart)= 0.00101302 RMS(Int)= 0.06273156 Iteration 95 RMS(Cart)= 0.00081153 RMS(Int)= 0.19427243 Iteration 96 RMS(Cart)= 0.00100511 RMS(Int)= 0.06324339 Iteration 97 RMS(Cart)= 0.00080936 RMS(Int)= 0.19147481 Iteration 98 RMS(Cart)= 0.00103844 RMS(Int)= 0.06621500 Iteration 99 RMS(Cart)= 0.00077098 RMS(Int)= 0.05660082 Iteration100 RMS(Cart)= 0.00089101 RMS(Int)= 0.20202288 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00911255 RMS(Int)= 0.19620868 Iteration 2 RMS(Cart)= 0.05372940 RMS(Int)= 0.16321050 Iteration 3 RMS(Cart)= 0.01167169 RMS(Int)= 0.14698051 Iteration 4 RMS(Cart)= 0.00052468 RMS(Int)= 0.13316436 Iteration 5 RMS(Cart)= 0.00023370 RMS(Int)= 0.12975332 Iteration 6 RMS(Cart)= 0.00012071 RMS(Int)= 0.12830493 Iteration 7 RMS(Cart)= 0.00011232 RMS(Int)= 0.12701600 Iteration 8 RMS(Cart)= 0.00011116 RMS(Int)= 0.12577968 Iteration 9 RMS(Cart)= 0.00011246 RMS(Int)= 0.12455818 Iteration 10 RMS(Cart)= 0.00011503 RMS(Int)= 0.12332806 Iteration 11 RMS(Cart)= 0.00011847 RMS(Int)= 0.12206548 Iteration 12 RMS(Cart)= 0.00012271 RMS(Int)= 0.12073310 Iteration 13 RMS(Cart)= 0.00012790 RMS(Int)= 0.11924456 Iteration 14 RMS(Cart)= 0.00013463 RMS(Int)= 0.11724986 Iteration 15 RMS(Cart)= 0.00014581 RMS(Int)= 0.12193746 Iteration 16 RMS(Cart)= 0.00134440 RMS(Int)= 0.13311620 Iteration 17 RMS(Cart)= 0.00019987 RMS(Int)= 0.13012667 Iteration 18 RMS(Cart)= 0.00011374 RMS(Int)= 0.12869567 Iteration 19 RMS(Cart)= 0.00010684 RMS(Int)= 0.12741291 Iteration 20 RMS(Cart)= 0.00010627 RMS(Int)= 0.12617869 Iteration 21 RMS(Cart)= 0.00010792 RMS(Int)= 0.12495659 Iteration 22 RMS(Cart)= 0.00011074 RMS(Int)= 0.12372305 Iteration 23 RMS(Cart)= 0.00011438 RMS(Int)= 0.12245287 Iteration 24 RMS(Cart)= 0.00011882 RMS(Int)= 0.12110439 Iteration 25 RMS(Cart)= 0.00012421 RMS(Int)= 0.11957495 Iteration 26 RMS(Cart)= 0.00013122 RMS(Int)= 0.11738287 Iteration 27 RMS(Cart)= 0.00014397 RMS(Int)= 0.13424424 Iteration 28 RMS(Cart)= 0.00136187 RMS(Int)= 0.12080767 Iteration 29 RMS(Cart)= 0.00016449 RMS(Int)= 0.11959224 Iteration 30 RMS(Cart)= 0.00016538 RMS(Int)= 0.11837532 Iteration 31 RMS(Cart)= 0.00016748 RMS(Int)= 0.11713810 Iteration 32 RMS(Cart)= 0.00017061 RMS(Int)= 0.11585542 Iteration 33 RMS(Cart)= 0.00017475 RMS(Int)= 0.11448013 Iteration 34 RMS(Cart)= 0.00018010 RMS(Int)= 0.11288389 Iteration 35 RMS(Cart)= 0.00018790 RMS(Int)= 0.11031316 Iteration 36 RMS(Cart)= 0.00020509 RMS(Int)= 0.14339237 Iteration 37 RMS(Cart)= 0.00135529 RMS(Int)= 0.11168827 Iteration 38 RMS(Cart)= 0.00023133 RMS(Int)= 0.11044150 Iteration 39 RMS(Cart)= 0.00023405 RMS(Int)= 0.10913506 Iteration 40 RMS(Cart)= 0.00023797 RMS(Int)= 0.10770614 Iteration 41 RMS(Cart)= 0.00024371 RMS(Int)= 0.10594974 Iteration 42 RMS(Cart)= 0.00025323 RMS(Int)= 0.10139880 Iteration 43 RMS(Cart)= 0.00029277 RMS(Int)= 0.15353664 Iteration 44 RMS(Cart)= 0.00133330 RMS(Int)= 0.10155436 Iteration 45 RMS(Cart)= 0.00032317 RMS(Int)= 0.10014034 Iteration 46 RMS(Cart)= 0.00032807 RMS(Int)= 0.09842888 Iteration 47 RMS(Cart)= 0.00033690 RMS(Int)= 0.09472954 Iteration 48 RMS(Cart)= 0.00036960 RMS(Int)= 0.16014322 Iteration 49 RMS(Cart)= 0.00130516 RMS(Int)= 0.09504091 Iteration 50 RMS(Cart)= 0.00039370 RMS(Int)= 0.09345256 Iteration 51 RMS(Cart)= 0.00040042 RMS(Int)= 0.09096100 Iteration 52 RMS(Cart)= 0.00041878 RMS(Int)= 0.16274505 Iteration 53 RMS(Cart)= 0.00128788 RMS(Int)= 0.09259043 Iteration 54 RMS(Cart)= 0.00042479 RMS(Int)= 0.09099655 Iteration 55 RMS(Cart)= 0.00043130 RMS(Int)= 0.08847056 Iteration 56 RMS(Cart)= 0.00045008 RMS(Int)= 0.16540407 Iteration 57 RMS(Cart)= 0.00127263 RMS(Int)= 0.08997808 Iteration 58 RMS(Cart)= 0.00045541 RMS(Int)= 0.08828059 Iteration 59 RMS(Cart)= 0.00046304 RMS(Int)= 0.08480133 Iteration 60 RMS(Cart)= 0.00049427 RMS(Int)= 0.17024019 Iteration 61 RMS(Cart)= 0.00124402 RMS(Int)= 0.08510540 Iteration 62 RMS(Cart)= 0.00051170 RMS(Int)= 0.08291125 Iteration 63 RMS(Cart)= 0.00052547 RMS(Int)= 0.16864277 Iteration 64 RMS(Cart)= 0.00124890 RMS(Int)= 0.08689198 Iteration 65 RMS(Cart)= 0.00049517 RMS(Int)= 0.08513996 Iteration 66 RMS(Cart)= 0.00050306 RMS(Int)= 0.08080795 Iteration 67 RMS(Cart)= 0.00054554 RMS(Int)= 0.17459089 Iteration 68 RMS(Cart)= 0.00121208 RMS(Int)= 0.08074397 Iteration 69 RMS(Cart)= 0.00056514 RMS(Int)= 0.07752836 Iteration 70 RMS(Cart)= 0.00059205 RMS(Int)= 0.17763485 Iteration 71 RMS(Cart)= 0.00118380 RMS(Int)= 0.07789234 Iteration 72 RMS(Cart)= 0.00060385 RMS(Int)= 0.07441543 Iteration 73 RMS(Cart)= 0.00063364 RMS(Int)= 0.18101178 Iteration 74 RMS(Cart)= 0.00115325 RMS(Int)= 0.07453989 Iteration 75 RMS(Cart)= 0.00064657 RMS(Int)= 0.06793514 Iteration 76 RMS(Cart)= 0.00071761 RMS(Int)= 0.18824028 Iteration 77 RMS(Cart)= 0.00108219 RMS(Int)= 0.06693086 Iteration 78 RMS(Cart)= 0.00074142 RMS(Int)= 0.18769463 Iteration 79 RMS(Cart)= 0.00107944 RMS(Int)= 0.06837869 Iteration 80 RMS(Cart)= 0.00073154 RMS(Int)= 0.05902373 Iteration 81 RMS(Cart)= 0.00083424 RMS(Int)= 0.19783152 Iteration 82 RMS(Cart)= 0.00096972 RMS(Int)= 0.05594396 Iteration 83 RMS(Cart)= 0.00087746 RMS(Int)= 0.20097461 Iteration 84 RMS(Cart)= 0.00092656 RMS(Int)= 0.05398637 Iteration 85 RMS(Cart)= 0.00090322 RMS(Int)= 0.20304255 Iteration 86 RMS(Cart)= 0.00089856 RMS(Int)= 0.05216045 Iteration 87 RMS(Cart)= 0.00092529 RMS(Int)= 0.20508975 Iteration 88 RMS(Cart)= 0.00087171 RMS(Int)= 0.04965113 Iteration 89 RMS(Cart)= 0.00095339 RMS(Int)= 0.20800777 Iteration 90 RMS(Cart)= 0.00083403 RMS(Int)= 0.04270755 Iteration 91 RMS(Cart)= 0.00102646 RMS(Int)= 0.21618529 Iteration 92 RMS(Cart)= 0.00072621 RMS(Int)= 0.21161221 Iteration 93 RMS(Cart)= 0.00077118 RMS(Int)= 0.04648507 Iteration 94 RMS(Cart)= 0.00100059 RMS(Int)= 0.21068945 Iteration 95 RMS(Cart)= 0.00078967 RMS(Int)= 0.04645992 Iteration 96 RMS(Cart)= 0.00099420 RMS(Int)= 0.21141230 Iteration 97 RMS(Cart)= 0.00078476 RMS(Int)= 0.04293269 Iteration 98 RMS(Cart)= 0.00102576 RMS(Int)= 0.21586986 Iteration 99 RMS(Cart)= 0.00072925 RMS(Int)= 0.21003145 Iteration100 RMS(Cart)= 0.00079153 RMS(Int)= 0.04799043 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00819675 RMS(Int)= 0.19373844 Iteration 2 RMS(Cart)= 0.02672544 RMS(Int)= 0.17344702 Iteration 3 RMS(Cart)= 0.01160772 RMS(Int)= 0.16360602 Iteration 4 RMS(Cart)= 0.00248584 RMS(Int)= 0.16113622 Iteration 5 RMS(Cart)= 0.00179104 RMS(Int)= 0.15918961 Iteration 6 RMS(Cart)= 0.00144000 RMS(Int)= 0.15748974 Iteration 7 RMS(Cart)= 0.00121069 RMS(Int)= 0.15594244 Iteration 8 RMS(Cart)= 0.00104895 RMS(Int)= 0.15449297 Iteration 9 RMS(Cart)= 0.00092735 RMS(Int)= 0.15310733 Iteration 10 RMS(Cart)= 0.00083129 RMS(Int)= 0.15176237 Iteration 11 RMS(Cart)= 0.00075251 RMS(Int)= 0.15044027 Iteration 12 RMS(Cart)= 0.00068605 RMS(Int)= 0.14912482 Iteration 13 RMS(Cart)= 0.00062878 RMS(Int)= 0.14779772 Iteration 14 RMS(Cart)= 0.00057863 RMS(Int)= 0.14643239 Iteration 15 RMS(Cart)= 0.00053414 RMS(Int)= 0.14497740 Iteration 16 RMS(Cart)= 0.00049425 RMS(Int)= 0.14328673 Iteration 17 RMS(Cart)= 0.00045834 RMS(Int)= 0.14035841 Iteration 18 RMS(Cart)= 0.00042541 RMS(Int)= 0.11330437 Iteration 19 RMS(Cart)= 0.00137269 RMS(Int)= 0.14114691 Iteration 20 RMS(Cart)= 0.00042434 RMS(Int)= 0.13986415 Iteration 21 RMS(Cart)= 0.00038342 RMS(Int)= 0.13860858 Iteration 22 RMS(Cart)= 0.00035072 RMS(Int)= 0.13736269 Iteration 23 RMS(Cart)= 0.00032350 RMS(Int)= 0.13611265 Iteration 24 RMS(Cart)= 0.00029974 RMS(Int)= 0.13484677 Iteration 25 RMS(Cart)= 0.00027868 RMS(Int)= 0.13354749 Iteration 26 RMS(Cart)= 0.00025998 RMS(Int)= 0.13218299 Iteration 27 RMS(Cart)= 0.00024339 RMS(Int)= 0.13067893 Iteration 28 RMS(Cart)= 0.00022885 RMS(Int)= 0.12876170 Iteration 29 RMS(Cart)= 0.00021683 RMS(Int)= 0.11750095 New curvilinear step failed, DQL= 3.14D+00 SP=-9.68D-01. ITry= 3 IFail=1 DXMaxC= 3.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00732406 RMS(Int)= 0.19130960 Iteration 2 RMS(Cart)= 0.00727814 RMS(Int)= 0.18650250 Iteration 3 RMS(Cart)= 0.00591657 RMS(Int)= 0.18255642 Iteration 4 RMS(Cart)= 0.00502758 RMS(Int)= 0.17914216 Iteration 5 RMS(Cart)= 0.00433543 RMS(Int)= 0.17611381 Iteration 6 RMS(Cart)= 0.00344912 RMS(Int)= 0.17356517 Iteration 7 RMS(Cart)= 0.00283326 RMS(Int)= 0.17134221 Iteration 8 RMS(Cart)= 0.00238423 RMS(Int)= 0.16935077 Iteration 9 RMS(Cart)= 0.00204480 RMS(Int)= 0.16752885 Iteration 10 RMS(Cart)= 0.00178056 RMS(Int)= 0.16583331 Iteration 11 RMS(Cart)= 0.00156974 RMS(Int)= 0.16423260 Iteration 12 RMS(Cart)= 0.00139793 RMS(Int)= 0.16270247 Iteration 13 RMS(Cart)= 0.00125528 RMS(Int)= 0.16122312 Iteration 14 RMS(Cart)= 0.00113489 RMS(Int)= 0.15977694 Iteration 15 RMS(Cart)= 0.00103184 RMS(Int)= 0.15834611 Iteration 16 RMS(Cart)= 0.00094253 RMS(Int)= 0.15690908 Iteration 17 RMS(Cart)= 0.00086429 RMS(Int)= 0.15543291 Iteration 18 RMS(Cart)= 0.00079523 RMS(Int)= 0.15385000 Iteration 19 RMS(Cart)= 0.00073338 RMS(Int)= 0.15194281 Iteration 20 RMS(Cart)= 0.00067794 RMS(Int)= 0.14692598 New curvilinear step failed, DQL= 3.14D+00 SP=-8.27D-01. ITry= 4 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00653160 RMS(Int)= 0.18893631 Iteration 2 RMS(Cart)= 0.00594821 RMS(Int)= 0.18498074 Iteration 3 RMS(Cart)= 0.00491134 RMS(Int)= 0.18167350 Iteration 4 RMS(Cart)= 0.00418166 RMS(Int)= 0.17880626 Iteration 5 RMS(Cart)= 0.00350748 RMS(Int)= 0.17630477 Iteration 6 RMS(Cart)= 0.00296618 RMS(Int)= 0.17407634 Iteration 7 RMS(Cart)= 0.00255691 RMS(Int)= 0.17204209 Iteration 8 RMS(Cart)= 0.00223664 RMS(Int)= 0.17014762 Iteration 9 RMS(Cart)= 0.00197890 RMS(Int)= 0.16835208 Iteration 10 RMS(Cart)= 0.00176696 RMS(Int)= 0.16662085 Iteration 11 RMS(Cart)= 0.00158946 RMS(Int)= 0.16491897 Iteration 12 RMS(Cart)= 0.00143854 RMS(Int)= 0.16320049 Iteration 13 RMS(Cart)= 0.00130847 RMS(Int)= 0.16137801 Iteration 14 RMS(Cart)= 0.00119537 RMS(Int)= 0.15916609 Iteration 15 RMS(Cart)= 0.00109605 RMS(Int)= 0.15046470 New curvilinear step failed, DQL= 3.14D+00 SP=-6.75D-01. ITry= 5 IFail=1 DXMaxC= 2.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00581669 RMS(Int)= 0.18661714 Iteration 2 RMS(Cart)= 0.00509848 RMS(Int)= 0.18315516 Iteration 3 RMS(Cart)= 0.00430438 RMS(Int)= 0.18016982 Iteration 4 RMS(Cart)= 0.00363004 RMS(Int)= 0.17754256 Iteration 5 RMS(Cart)= 0.00308824 RMS(Int)= 0.17516835 Iteration 6 RMS(Cart)= 0.00267498 RMS(Int)= 0.17295602 Iteration 7 RMS(Cart)= 0.00234910 RMS(Int)= 0.17082604 Iteration 8 RMS(Cart)= 0.00208522 RMS(Int)= 0.16867733 Iteration 9 RMS(Cart)= 0.00186694 RMS(Int)= 0.16627764 Iteration 10 RMS(Cart)= 0.00168324 RMS(Int)= 0.16185014 Iteration 11 RMS(Cart)= 0.00152454 RMS(Int)= 0.09341070 Iteration 12 RMS(Cart)= 0.00174393 RMS(Int)= 0.16209587 Iteration 13 RMS(Cart)= 0.00135837 RMS(Int)= 0.16057700 Iteration 14 RMS(Cart)= 0.00123148 RMS(Int)= 0.15909241 Iteration 15 RMS(Cart)= 0.00112145 RMS(Int)= 0.15762680 Iteration 16 RMS(Cart)= 0.00102515 RMS(Int)= 0.15616247 Iteration 17 RMS(Cart)= 0.00094016 RMS(Int)= 0.15467441 Iteration 18 RMS(Cart)= 0.00086459 RMS(Int)= 0.15311788 Iteration 19 RMS(Cart)= 0.00079704 RMS(Int)= 0.15138188 Iteration 20 RMS(Cart)= 0.00073618 RMS(Int)= 0.14895380 Iteration 21 RMS(Cart)= 0.00068114 RMS(Int)= 0.10009815 Iteration 22 RMS(Cart)= 0.00108884 RMS(Int)= 0.15282332 Iteration 23 RMS(Cart)= 0.00062145 RMS(Int)= 0.15151150 Iteration 24 RMS(Cart)= 0.00057206 RMS(Int)= 0.15019675 Iteration 25 RMS(Cart)= 0.00052768 RMS(Int)= 0.14886746 Iteration 26 RMS(Cart)= 0.00048767 RMS(Int)= 0.14750573 Iteration 27 RMS(Cart)= 0.00045144 RMS(Int)= 0.14607870 Iteration 28 RMS(Cart)= 0.00041853 RMS(Int)= 0.14450938 Iteration 29 RMS(Cart)= 0.00038851 RMS(Int)= 0.14251544 Iteration 30 RMS(Cart)= 0.00036096 RMS(Int)= 0.13147847 New curvilinear step failed, DQL= 3.14D+00 SP=-9.36D-01. ITry= 6 IFail=1 DXMaxC= 2.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00517733 RMS(Int)= 0.18434260 Iteration 2 RMS(Cart)= 0.00447812 RMS(Int)= 0.18115976 Iteration 3 RMS(Cart)= 0.00375343 RMS(Int)= 0.17832182 Iteration 4 RMS(Cart)= 0.00319599 RMS(Int)= 0.17567223 Iteration 5 RMS(Cart)= 0.00277022 RMS(Int)= 0.17302063 Iteration 6 RMS(Cart)= 0.00243416 RMS(Int)= 0.16985963 Iteration 7 RMS(Cart)= 0.00216176 RMS(Int)= 0.04724789 Iteration 8 RMS(Cart)= 0.00209076 RMS(Int)= 0.21484704 Iteration 9 RMS(Cart)= 0.00181101 RMS(Int)= 0.21300642 Iteration 10 RMS(Cart)= 0.00163436 RMS(Int)= 0.21108179 Iteration 11 RMS(Cart)= 0.00148269 RMS(Int)= 0.20882985 Iteration 12 RMS(Cart)= 0.00135084 RMS(Int)= 0.20380252 Iteration 13 RMS(Cart)= 0.00123460 RMS(Int)= 0.05160176 Iteration 14 RMS(Cart)= 0.00133165 RMS(Int)= 0.20394424 Iteration 15 RMS(Cart)= 0.00107917 RMS(Int)= 0.20237602 Iteration 16 RMS(Cart)= 0.00099066 RMS(Int)= 0.20070970 Iteration 17 RMS(Cart)= 0.00091155 RMS(Int)= 0.19876938 Iteration 18 RMS(Cart)= 0.00084047 RMS(Int)= 0.19531107 Iteration 19 RMS(Cart)= 0.00077683 RMS(Int)= 0.05721070 Iteration 20 RMS(Cart)= 0.00096807 RMS(Int)= 0.19612867 Iteration 21 RMS(Cart)= 0.00069285 RMS(Int)= 0.19470200 Iteration 22 RMS(Cart)= 0.00063985 RMS(Int)= 0.19320741 Iteration 23 RMS(Cart)= 0.00059172 RMS(Int)= 0.19156251 Iteration 24 RMS(Cart)= 0.00054801 RMS(Int)= 0.18946551 Iteration 25 RMS(Cart)= 0.00050785 RMS(Int)= 0.17767540 New curvilinear step failed, DQL= 3.14D+00 SP=-8.91D-01. ITry= 7 IFail=1 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00476025 RMS(Int)= 0.18203255 Iteration 2 RMS(Cart)= 0.00384089 RMS(Int)= 0.17894486 Iteration 3 RMS(Cart)= 0.00326986 RMS(Int)= 0.17584534 Iteration 4 RMS(Cart)= 0.00283400 RMS(Int)= 0.17169224 Iteration 5 RMS(Cart)= 0.00248953 RMS(Int)= 0.08511021 Iteration 6 RMS(Cart)= 0.00237496 RMS(Int)= 0.17342552 Iteration 7 RMS(Cart)= 0.00204271 RMS(Int)= 0.17141186 Iteration 8 RMS(Cart)= 0.00183128 RMS(Int)= 0.16930555 Iteration 9 RMS(Cart)= 0.00165270 RMS(Int)= 0.16673358 Iteration 10 RMS(Cart)= 0.00149965 RMS(Int)= 0.14355292 New curvilinear step failed, DQL= 3.15D+00 SP=-5.54D-01. ITry= 8 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00433192 RMS(Int)= 0.17954695 Iteration 2 RMS(Cart)= 0.00330101 RMS(Int)= 0.17557743 Iteration 3 RMS(Cart)= 0.00286252 RMS(Int)= 0.07506012 Iteration 4 RMS(Cart)= 0.00261312 RMS(Int)= 0.18537185 Iteration 5 RMS(Cart)= 0.00228313 RMS(Int)= 0.18259949 Iteration 6 RMS(Cart)= 0.00203735 RMS(Int)= 0.17520823 Iteration 7 RMS(Cart)= 0.00182824 RMS(Int)= 0.08073360 Iteration 8 RMS(Cart)= 0.00176225 RMS(Int)= 0.17453289 Iteration 9 RMS(Cart)= 0.00153212 RMS(Int)= 0.17164989 Iteration 10 RMS(Cart)= 0.00139469 RMS(Int)= 0.07838346 Iteration 11 RMS(Cart)= 0.00136966 RMS(Int)= 0.17564831 Iteration 12 RMS(Cart)= 0.00119077 RMS(Int)= 0.17344690 Iteration 13 RMS(Cart)= 0.00109214 RMS(Int)= 0.16702378 Iteration 14 RMS(Cart)= 0.00100296 RMS(Int)= 0.08558651 Iteration 15 RMS(Cart)= 0.00103626 RMS(Int)= 0.16668036 Iteration 16 RMS(Cart)= 0.00086923 RMS(Int)= 0.16421719 Iteration 17 RMS(Cart)= 0.00080250 RMS(Int)= 0.08198185 Iteration 18 RMS(Cart)= 0.00084863 RMS(Int)= 0.17012404 Iteration 19 RMS(Cart)= 0.00070188 RMS(Int)= 0.16815516 Iteration 20 RMS(Cart)= 0.00064931 RMS(Int)= 0.16351534 Iteration 21 RMS(Cart)= 0.00060274 RMS(Int)= 0.08778713 Iteration 22 RMS(Cart)= 0.00068318 RMS(Int)= 0.16353327 Iteration 23 RMS(Cart)= 0.00052852 RMS(Int)= 0.16129092 Iteration 24 RMS(Cart)= 0.00049006 RMS(Int)= 0.07445564 Iteration 25 RMS(Cart)= 0.00056877 RMS(Int)= 0.17705145 Iteration 26 RMS(Cart)= 0.00043826 RMS(Int)= 0.17511518 Iteration 27 RMS(Cart)= 0.00040628 RMS(Int)= 0.17010718 Iteration 28 RMS(Cart)= 0.00037609 RMS(Int)= 0.08086262 Iteration 29 RMS(Cart)= 0.00048678 RMS(Int)= 0.17007866 Iteration 30 RMS(Cart)= 0.00033622 RMS(Int)= 0.16772321 Iteration 31 RMS(Cart)= 0.00031186 RMS(Int)= 0.07832755 Iteration 32 RMS(Cart)= 0.00042977 RMS(Int)= 0.17284480 Iteration 33 RMS(Cart)= 0.00028342 RMS(Int)= 0.17090855 Iteration 34 RMS(Cart)= 0.00026275 RMS(Int)= 0.16542395 Iteration 35 RMS(Cart)= 0.00024281 RMS(Int)= 0.08541953 Iteration 36 RMS(Cart)= 0.00039245 RMS(Int)= 0.16535213 Iteration 37 RMS(Cart)= 0.00022326 RMS(Int)= 0.16305090 Iteration 38 RMS(Cart)= 0.00020711 RMS(Int)= 0.08162246 Iteration 39 RMS(Cart)= 0.00035796 RMS(Int)= 0.16945117 Iteration 40 RMS(Cart)= 0.00019623 RMS(Int)= 0.16756138 Iteration 41 RMS(Cart)= 0.00018182 RMS(Int)= 0.16297121 Iteration 42 RMS(Cart)= 0.00016796 RMS(Int)= 0.08768006 Iteration 43 RMS(Cart)= 0.00034439 RMS(Int)= 0.16307492 Iteration 44 RMS(Cart)= 0.00016257 RMS(Int)= 0.16086811 Iteration 45 RMS(Cart)= 0.00015081 RMS(Int)= 0.07645480 Iteration 46 RMS(Cart)= 0.00031520 RMS(Int)= 0.17462178 Iteration 47 RMS(Cart)= 0.00015456 RMS(Int)= 0.17272277 Iteration 48 RMS(Cart)= 0.00014285 RMS(Int)= 0.16795491 Iteration 49 RMS(Cart)= 0.00013115 RMS(Int)= 0.08270561 Iteration 50 RMS(Cart)= 0.00031449 RMS(Int)= 0.16802084 Iteration 51 RMS(Cart)= 0.00013495 RMS(Int)= 0.16572394 Iteration 52 RMS(Cart)= 0.00012487 RMS(Int)= 0.07871212 Iteration 53 RMS(Cart)= 0.00030091 RMS(Int)= 0.17231667 Iteration 54 RMS(Cart)= 0.00013346 RMS(Int)= 0.17040558 Iteration 55 RMS(Cart)= 0.00012341 RMS(Int)= 0.16536011 Iteration 56 RMS(Cart)= 0.00011318 RMS(Int)= 0.08532369 Iteration 57 RMS(Cart)= 0.00030538 RMS(Int)= 0.16538287 Iteration 58 RMS(Cart)= 0.00012238 RMS(Int)= 0.16310653 Iteration 59 RMS(Cart)= 0.00011351 RMS(Int)= 0.08043241 Iteration 60 RMS(Cart)= 0.00029286 RMS(Int)= 0.17059298 Iteration 61 RMS(Cart)= 0.00012537 RMS(Int)= 0.16870166 Iteration 62 RMS(Cart)= 0.00011605 RMS(Int)= 0.16406569 Iteration 63 RMS(Cart)= 0.00010702 RMS(Int)= 0.08654823 Iteration 64 RMS(Cart)= 0.00030052 RMS(Int)= 0.16417500 Iteration 65 RMS(Cart)= 0.00011847 RMS(Int)= 0.16194395 Iteration 66 RMS(Cart)= 0.00010996 RMS(Int)= 0.07812326 Iteration 67 RMS(Cart)= 0.00028640 RMS(Int)= 0.17292000 Iteration 68 RMS(Cart)= 0.00012407 RMS(Int)= 0.17102629 Iteration 69 RMS(Cart)= 0.00011480 RMS(Int)= 0.16636348 Iteration 70 RMS(Cart)= 0.00010565 RMS(Int)= 0.08425571 Iteration 71 RMS(Cart)= 0.00029516 RMS(Int)= 0.16646552 Iteration 72 RMS(Cart)= 0.00011777 RMS(Int)= 0.16420064 Iteration 73 RMS(Cart)= 0.00010932 RMS(Int)= 0.07858520 Iteration 74 RMS(Cart)= 0.00028486 RMS(Int)= 0.17244594 Iteration 75 RMS(Cart)= 0.00012322 RMS(Int)= 0.17054322 Iteration 76 RMS(Cart)= 0.00011409 RMS(Int)= 0.16570066 Iteration 77 RMS(Cart)= 0.00010510 RMS(Int)= 0.08494542 Iteration 78 RMS(Cart)= 0.00029426 RMS(Int)= 0.16576693 Iteration 79 RMS(Cart)= 0.00011757 RMS(Int)= 0.16349768 Iteration 80 RMS(Cart)= 0.00010922 RMS(Int)= 0.07954233 Iteration 81 RMS(Cart)= 0.00028445 RMS(Int)= 0.17148522 Iteration 82 RMS(Cart)= 0.00012298 RMS(Int)= 0.16958838 Iteration 83 RMS(Cart)= 0.00011396 RMS(Int)= 0.16486667 Iteration 84 RMS(Cart)= 0.00010519 RMS(Int)= 0.08575825 Iteration 85 RMS(Cart)= 0.00029403 RMS(Int)= 0.16496005 Iteration 86 RMS(Cart)= 0.00011788 RMS(Int)= 0.16271068 Iteration 87 RMS(Cart)= 0.00010949 RMS(Int)= 0.07894790 New curvilinear step failed, DQL= 3.14D+00 SP=-9.55D-01. ITry= 9 IFail=1 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00392472 RMS(Int)= 0.17386117 Iteration 2 RMS(Cart)= 0.00284869 RMS(Int)= 0.08550419 Iteration 3 RMS(Cart)= 0.00260024 RMS(Int)= 0.17202317 Iteration 4 RMS(Cart)= 0.00225364 RMS(Int)= 0.08424590 Iteration 5 RMS(Cart)= 0.00209071 RMS(Int)= 0.17169381 Iteration 6 RMS(Cart)= 0.00183592 RMS(Int)= 0.08216765 Iteration 7 RMS(Cart)= 0.00172291 RMS(Int)= 0.17258131 Iteration 8 RMS(Cart)= 0.00152580 RMS(Int)= 0.07929953 Iteration 9 RMS(Cart)= 0.00144397 RMS(Int)= 0.17455288 Iteration 10 RMS(Cart)= 0.00128613 RMS(Int)= 0.07581671 Iteration 11 RMS(Cart)= 0.00122488 RMS(Int)= 0.17734354 Iteration 12 RMS(Cart)= 0.00109573 RMS(Int)= 0.07219247 Iteration 13 RMS(Cart)= 0.00104846 RMS(Int)= 0.18040870 Iteration 14 RMS(Cart)= 0.00094107 RMS(Int)= 0.06897657 Iteration 15 RMS(Cart)= 0.00090390 RMS(Int)= 0.18314579 Iteration 16 RMS(Cart)= 0.00081308 RMS(Int)= 0.06645124 Iteration 17 RMS(Cart)= 0.00078386 RMS(Int)= 0.18524153 Iteration 18 RMS(Cart)= 0.00070576 RMS(Int)= 0.06463569 Iteration 19 RMS(Cart)= 0.00068323 RMS(Int)= 0.18665916 Iteration 20 RMS(Cart)= 0.00061545 RMS(Int)= 0.06344795 Iteration 21 RMS(Cart)= 0.00059800 RMS(Int)= 0.18746946 Iteration 22 RMS(Cart)= 0.00053797 RMS(Int)= 0.06280249 Iteration 23 RMS(Cart)= 0.00052600 RMS(Int)= 0.18774988 Iteration 24 RMS(Cart)= 0.00047250 RMS(Int)= 0.06263273 Iteration 25 RMS(Cart)= 0.00046422 RMS(Int)= 0.18756453 Iteration 26 RMS(Cart)= 0.00041598 RMS(Int)= 0.06288990 Iteration 27 RMS(Cart)= 0.00041206 RMS(Int)= 0.18697003 Iteration 28 RMS(Cart)= 0.00036745 RMS(Int)= 0.06352566 Iteration 29 RMS(Cart)= 0.00036745 RMS(Int)= 0.18603364 Iteration 30 RMS(Cart)= 0.00032585 RMS(Int)= 0.06448019 Iteration 31 RMS(Cart)= 0.00032951 RMS(Int)= 0.18484060 Iteration 32 RMS(Cart)= 0.00029024 RMS(Int)= 0.06567190 Iteration 33 RMS(Cart)= 0.00029722 RMS(Int)= 0.18349782 Iteration 34 RMS(Cart)= 0.00025978 RMS(Int)= 0.06699553 Iteration 35 RMS(Cart)= 0.00026996 RMS(Int)= 0.18212434 Iteration 36 RMS(Cart)= 0.00023394 RMS(Int)= 0.06833268 Iteration 37 RMS(Cart)= 0.00024698 RMS(Int)= 0.18082663 Iteration 38 RMS(Cart)= 0.00021256 RMS(Int)= 0.06957776 Iteration 39 RMS(Cart)= 0.00022763 RMS(Int)= 0.17968504 Iteration 40 RMS(Cart)= 0.00019474 RMS(Int)= 0.07065122 Iteration 41 RMS(Cart)= 0.00021140 RMS(Int)= 0.17874848 Iteration 42 RMS(Cart)= 0.00018023 RMS(Int)= 0.07150572 Iteration 43 RMS(Cart)= 0.00019776 RMS(Int)= 0.17803887 Iteration 44 RMS(Cart)= 0.00016849 RMS(Int)= 0.07212141 Iteration 45 RMS(Cart)= 0.00018638 RMS(Int)= 0.17756202 Iteration 46 RMS(Cart)= 0.00015929 RMS(Int)= 0.07249561 Iteration 47 RMS(Cart)= 0.00017682 RMS(Int)= 0.17730988 Iteration 48 RMS(Cart)= 0.00015212 RMS(Int)= 0.07264136 Iteration 49 RMS(Cart)= 0.00016881 RMS(Int)= 0.17726671 Iteration 50 RMS(Cart)= 0.00014663 RMS(Int)= 0.07258036 Iteration 51 RMS(Cart)= 0.00016219 RMS(Int)= 0.17741038 Iteration 52 RMS(Cart)= 0.00014255 RMS(Int)= 0.07234058 Iteration 53 RMS(Cart)= 0.00015666 RMS(Int)= 0.17771355 Iteration 54 RMS(Cart)= 0.00013956 RMS(Int)= 0.07195698 Iteration 55 RMS(Cart)= 0.00015200 RMS(Int)= 0.17814187 Iteration 56 RMS(Cart)= 0.00013743 RMS(Int)= 0.07147065 Iteration 57 RMS(Cart)= 0.00014818 RMS(Int)= 0.17865560 Iteration 58 RMS(Cart)= 0.00013594 RMS(Int)= 0.07092463 Iteration 59 RMS(Cart)= 0.00014503 RMS(Int)= 0.17921322 Iteration 60 RMS(Cart)= 0.00013493 RMS(Int)= 0.07036112 Iteration 61 RMS(Cart)= 0.00014243 RMS(Int)= 0.17977385 Iteration 62 RMS(Cart)= 0.00013426 RMS(Int)= 0.06981880 Iteration 63 RMS(Cart)= 0.00014031 RMS(Int)= 0.18030011 Iteration 64 RMS(Cart)= 0.00013379 RMS(Int)= 0.06932975 Iteration 65 RMS(Cart)= 0.00013870 RMS(Int)= 0.18076252 Iteration 66 RMS(Cart)= 0.00013348 RMS(Int)= 0.06891606 Iteration 67 RMS(Cart)= 0.00013733 RMS(Int)= 0.18114040 Iteration 68 RMS(Cart)= 0.00013324 RMS(Int)= 0.06859419 Iteration 69 RMS(Cart)= 0.00013637 RMS(Int)= 0.18142080 Iteration 70 RMS(Cart)= 0.00013314 RMS(Int)= 0.06837012 Iteration 71 RMS(Cart)= 0.00013560 RMS(Int)= 0.18159827 Iteration 72 RMS(Cart)= 0.00013299 RMS(Int)= 0.06824739 Iteration 73 RMS(Cart)= 0.00013502 RMS(Int)= 0.18167304 Iteration 74 RMS(Cart)= 0.00013285 RMS(Int)= 0.06822164 Iteration 75 RMS(Cart)= 0.00013461 RMS(Int)= 0.18165289 Iteration 76 RMS(Cart)= 0.00013270 RMS(Int)= 0.06828316 Iteration 77 RMS(Cart)= 0.00013432 RMS(Int)= 0.18155034 Iteration 78 RMS(Cart)= 0.00013256 RMS(Int)= 0.06841852 Iteration 79 RMS(Cart)= 0.00013413 RMS(Int)= 0.18138122 Iteration 80 RMS(Cart)= 0.00013243 RMS(Int)= 0.06861148 Iteration 81 RMS(Cart)= 0.00013401 RMS(Int)= 0.18116383 Iteration 82 RMS(Cart)= 0.00013224 RMS(Int)= 0.06884318 Iteration 83 RMS(Cart)= 0.00013393 RMS(Int)= 0.18091953 Iteration 84 RMS(Cart)= 0.00013219 RMS(Int)= 0.06909351 Iteration 85 RMS(Cart)= 0.00013388 RMS(Int)= 0.18066468 Iteration 86 RMS(Cart)= 0.00013210 RMS(Int)= 0.06934756 Iteration 87 RMS(Cart)= 0.00013384 RMS(Int)= 0.18041527 Iteration 88 RMS(Cart)= 0.00013203 RMS(Int)= 0.06958949 Iteration 89 RMS(Cart)= 0.00013381 RMS(Int)= 0.18018567 Iteration 90 RMS(Cart)= 0.00013199 RMS(Int)= 0.06980600 Iteration 91 RMS(Cart)= 0.00013377 RMS(Int)= 0.17998727 Iteration 92 RMS(Cart)= 0.00013197 RMS(Int)= 0.06998695 Iteration 93 RMS(Cart)= 0.00013373 RMS(Int)= 0.17982817 Iteration 94 RMS(Cart)= 0.00013198 RMS(Int)= 0.07012562 Iteration 95 RMS(Cart)= 0.00013366 RMS(Int)= 0.17971312 Iteration 96 RMS(Cart)= 0.00013202 RMS(Int)= 0.07021868 Iteration 97 RMS(Cart)= 0.00013359 RMS(Int)= 0.17964369 Iteration 98 RMS(Cart)= 0.00013207 RMS(Int)= 0.07026597 Iteration 99 RMS(Cart)= 0.00013350 RMS(Int)= 0.17961859 Iteration100 RMS(Cart)= 0.00013214 RMS(Int)= 0.07027013 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01610348 RMS(Int)= 0.19627883 XScale= 0.41993741 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00322070 RMS(Int)= 0.20119956 XScale= 0.41962206 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00064414 RMS(Int)= 0.19966624 XScale= 0.42426160 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00012883 RMS(Int)= 0.10470386 XScale=550.23861082 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00012883 RMS(Int)= 0.10443686 XScale=218.16453489 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00012883 RMS(Int)= 0.10391284 XScale= 90.93135772 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00012883 RMS(Int)= 0.10068588 XScale= 16.61776182 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00012883 RMS(Int)= 0.19972841 XScale= 0.42414473 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00012800 RMS(Int)= 0.19970390 XScale= 0.42419138 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.09388953 XScale= 5.56095128 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00002560 RMS(Int)= 0.18341531 XScale= 0.45758609 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.18340318 XScale= 0.45761314 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.08901015 XScale= 3.51830166 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.08175157 XScale= 1.64705815 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.13115053 XScale= 0.62586867 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.13114126 XScale= 0.62591295 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.08286577 XScale= 1.33372555 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.08829980 XScale= 1.06563810 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.09978420 XScale= 0.85791278 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.09978383 XScale= 0.85791725 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.09010473 XScale= 1.01889759 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.09216646 XScale= 0.97469737 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.09216646 XScale= 0.97469748 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.09049661 XScale= 1.00985208 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05498 -0.00579 0.00204 -0.01288 -0.00007 2.05491 R2 2.53951 -0.00986 0.01997 -0.01932 0.00000 2.53952 R3 2.85773 0.00252 0.00995 0.00364 0.00009 2.85782 R4 2.05891 -0.00634 0.00276 -0.01383 -0.00008 2.05883 R5 2.84993 0.00361 0.00873 0.00787 0.00011 2.85005 R6 2.14824 -0.00733 0.00790 -0.01223 -0.00003 2.14821 R7 2.87942 0.01259 -0.00179 0.03867 0.00026 2.87968 R8 2.91314 -0.00989 0.01425 -0.00642 0.00005 2.91319 R9 2.13951 -0.00689 0.00651 -0.01177 -0.00004 2.13948 R10 2.87525 0.01317 -0.00064 0.03956 0.00027 2.87551 R11 2.91555 -0.00855 0.01316 -0.00715 0.00004 2.91559 R12 2.09533 -0.01040 -0.00049 -0.02194 -0.00015 2.09518 R13 3.20857 -0.03953 -0.11801 -0.26976 -0.00269 3.20587 R14 2.86670 -0.00481 0.03022 0.00236 0.00021 2.86691 R15 2.07947 -0.00168 -0.00090 -0.00364 -0.00003 2.07944 R16 2.74479 0.01324 -0.00923 0.01792 0.00006 2.74485 R17 2.31193 -0.04227 0.03070 -0.06353 -0.00022 2.31170 R18 2.04123 -0.00222 -0.00176 -0.00248 -0.00003 2.04120 R19 3.12352 -0.02815 -0.05313 -0.13844 -0.00132 3.12220 R20 2.37056 -0.05149 0.03922 -0.07439 -0.00024 2.37032 R21 2.03675 -0.00261 -0.00250 -0.00315 -0.00004 2.03672 R22 2.92369 -0.00798 0.04080 0.00340 0.00032 2.92401 R23 2.62429 -0.00492 0.03059 0.00329 0.00025 2.62455 R24 2.16178 0.00681 0.00994 0.01759 0.00019 2.16197 R25 2.08573 -0.00614 -0.05580 -0.03244 -0.00061 2.08513 A1 2.23473 -0.00232 0.01341 -0.00371 0.00007 2.23479 A2 2.07453 0.00143 -0.00104 0.00728 0.00004 2.07457 A3 1.97296 0.00093 -0.01267 -0.00334 -0.00011 1.97285 A4 2.23353 -0.00133 0.01429 -0.00122 0.00009 2.23363 A5 1.98944 -0.00258 -0.01488 -0.01435 -0.00020 1.98924 A6 2.06001 0.00392 0.00051 0.01561 0.00011 2.06012 A7 1.87851 0.00160 0.00552 0.01505 0.00014 1.87865 A8 1.97147 -0.00229 0.01357 -0.01930 -0.00004 1.97143 A9 1.88186 -0.00133 -0.00704 -0.00820 -0.00011 1.88175 A10 1.82220 0.00508 0.00222 0.03318 0.00024 1.82244 A11 1.98268 0.00181 -0.00379 0.00159 -0.00002 1.98267 A12 1.92829 -0.00459 -0.00909 -0.02109 -0.00020 1.92809 A13 1.91104 0.00076 0.00643 0.00753 0.00010 1.91114 A14 1.94367 0.00014 0.01637 -0.00678 0.00007 1.94374 A15 1.88240 -0.00259 -0.00889 -0.01030 -0.00013 1.88226 A16 1.83106 0.00209 -0.00458 0.01813 0.00009 1.83115 A17 1.98337 0.00238 -0.00242 0.00310 0.00000 1.98337 A18 1.91316 -0.00264 -0.00567 -0.01133 -0.00011 1.91305 A19 2.00619 0.00452 0.00771 0.01306 0.00012 2.00631 A20 1.82170 0.00699 0.01720 0.04852 0.00045 1.82215 A21 1.76045 0.00235 -0.02454 0.01025 -0.00011 1.76034 A22 2.36601 -0.01440 -0.04748 -0.09563 -0.00099 2.36502 A23 1.66521 0.00417 0.02560 0.02815 0.00041 1.66562 A24 1.68898 -0.00012 0.04401 0.03354 0.00053 1.68951 A25 1.88642 0.00044 0.00976 0.01898 0.00020 1.88662 A26 2.11211 -0.00072 0.01193 -0.02203 -0.00009 2.11202 A27 1.82253 -0.00227 0.00694 -0.00195 0.00004 1.82257 A28 2.14058 -0.00454 -0.04938 -0.04718 -0.00067 2.13991 A29 1.73856 0.00786 0.01212 0.05515 0.00045 1.73902 A30 1.66393 0.00283 0.03276 0.03401 0.00047 1.66440 A31 1.90053 -0.00320 -0.01475 -0.01135 -0.00019 1.90034 A32 2.13592 -0.00603 0.01599 -0.02422 -0.00009 2.13584 A33 1.87065 0.00335 0.00079 0.01238 0.00009 1.87073 A34 1.73365 0.00345 0.00540 0.02246 0.00022 1.73387 A35 1.64927 0.00748 0.07027 0.06309 0.00093 1.65020 A36 2.08878 -0.00166 -0.05305 -0.03321 -0.00059 2.08819 A37 1.86041 0.00448 -0.00019 0.01686 0.00011 1.86052 A38 1.89238 -0.00456 -0.01752 -0.01575 -0.00024 1.89214 A39 2.14861 -0.00450 0.01858 -0.01723 -0.00002 2.14859 A40 1.63259 0.00858 0.07645 0.06955 0.00101 1.63360 A41 2.11744 -0.00398 -0.05152 -0.04221 -0.00065 2.11680 A42 1.70963 0.00332 0.00211 0.02077 0.00019 1.70982 A43 1.83911 0.00258 -0.00926 0.00543 -0.00002 1.83909 A44 1.81385 0.01828 -0.05997 0.04242 -0.00008 1.81377 A45 1.61951 -0.00459 -0.00339 -0.01467 -0.00015 1.61936 A46 1.86444 0.00027 -0.04946 -0.01468 -0.00043 1.86400 A47 1.52238 -0.00450 0.02325 -0.02905 -0.00014 1.52225 A48 1.62076 0.02495 0.00493 0.12441 0.00094 1.62170 A49 3.14012 0.04463 0.02269 0.21376 0.00146 3.14158 A50 1.51937 0.01949 -0.02483 0.08846 0.00052 1.51988 D1 0.00818 -0.00050 -0.00023 -0.00299 -0.00002 0.00816 D2 -3.11130 -0.00147 0.00838 -0.00550 0.00002 -3.11128 D3 3.10132 0.00062 -0.01073 0.00283 -0.00005 3.10126 D4 -0.01816 -0.00035 -0.00212 0.00033 -0.00001 -0.01817 D5 0.06678 -0.00004 0.00159 0.00173 0.00002 0.06680 D6 2.08385 0.00305 0.00881 0.02446 0.00023 2.08408 D7 -2.09948 -0.00177 0.00621 -0.00018 0.00004 -2.09944 D8 -3.03124 -0.00093 0.01080 -0.00321 0.00005 -3.03119 D9 -1.01417 0.00216 0.01803 0.01952 0.00026 -1.01392 D10 1.08568 -0.00267 0.01543 -0.00512 0.00007 1.08576 D11 3.06733 0.00110 -0.00714 0.00221 -0.00003 3.06730 D12 1.06519 -0.00480 -0.02002 -0.03682 -0.00039 1.06480 D13 -1.07055 0.00343 -0.01255 0.00818 -0.00003 -1.07058 D14 -0.05451 0.00029 0.00054 0.00015 0.00000 -0.05450 D15 -2.05665 -0.00561 -0.01234 -0.03887 -0.00035 -2.05700 D16 2.09079 0.00262 -0.00487 0.00612 0.00001 2.09080 D17 1.81802 -0.00887 -0.06122 -0.08598 -0.00103 1.81700 D18 -0.95312 0.00063 0.00254 0.00532 0.00006 -0.95306 D19 -2.69793 -0.00161 -0.04193 -0.04488 -0.00058 -2.69852 D20 -0.21775 -0.01269 -0.07546 -0.11433 -0.00132 -0.21907 D21 -2.98889 -0.00319 -0.01170 -0.02303 -0.00024 -2.98913 D22 1.54948 -0.00543 -0.05617 -0.07323 -0.00088 1.54860 D23 -2.35562 -0.01545 -0.06723 -0.12492 -0.00133 -2.35696 D24 1.15642 -0.00595 -0.00347 -0.03362 -0.00025 1.15617 D25 -0.58839 -0.00819 -0.04794 -0.08382 -0.00089 -0.58928 D26 1.01535 -0.00031 0.02150 0.00633 0.00020 1.01554 D27 -0.72343 -0.00996 -0.05765 -0.07201 -0.00089 -0.72432 D28 -2.69635 -0.00771 -0.05812 -0.07573 -0.00093 -2.69728 D29 3.09552 0.00189 0.02121 0.02057 0.00029 3.09581 D30 1.35675 -0.00776 -0.05794 -0.05777 -0.00080 1.35595 D31 -0.61617 -0.00551 -0.05841 -0.06149 -0.00083 -0.61700 D32 -1.14676 0.00636 0.01519 0.04924 0.00044 -1.14631 D33 -2.88554 -0.00330 -0.06395 -0.02910 -0.00064 -2.88618 D34 1.42473 -0.00104 -0.06442 -0.03281 -0.00068 1.42405 D35 0.98259 -0.00122 0.00063 -0.00339 -0.00002 0.98257 D36 -1.62049 0.00836 0.06882 0.09527 0.00114 -1.61935 D37 2.82196 0.00674 0.01991 0.06384 0.00057 2.82253 D38 3.04835 0.00099 0.01381 0.01275 0.00018 3.04853 D39 0.44527 0.01057 0.08200 0.11141 0.00134 0.44661 D40 -1.39547 0.00895 0.03309 0.07999 0.00077 -1.39470 D41 -1.09904 0.00363 0.00493 0.02103 0.00018 -1.09887 D42 2.58107 0.01321 0.07312 0.11969 0.00133 2.58240 D43 0.74033 0.01158 0.02421 0.08826 0.00077 0.74110 D44 0.76930 0.00854 0.05311 0.06315 0.00080 0.77010 D45 2.77347 0.00644 0.05891 0.06774 0.00088 2.77435 D46 -0.99525 -0.00001 -0.02073 -0.00850 -0.00020 -0.99545 D47 -1.35267 0.00787 0.05291 0.05892 0.00077 -1.35190 D48 0.65150 0.00578 0.05872 0.06351 0.00085 0.65234 D49 -3.11722 -0.00068 -0.02093 -0.01272 -0.00023 -3.11745 D50 2.88824 0.00555 0.06419 0.04183 0.00073 2.88897 D51 -1.39078 0.00345 0.07000 0.04642 0.00081 -1.38997 D52 1.12369 -0.00301 -0.00965 -0.02981 -0.00027 1.12342 D53 -0.02803 0.00058 -0.00245 0.00171 0.00000 -0.02804 D54 2.56435 -0.00772 -0.05385 -0.08896 -0.00096 2.56339 D55 -1.92568 -0.00023 -0.01709 -0.02384 -0.00029 -1.92597 D56 -2.68163 0.00465 0.06475 0.07151 0.00091 -2.68072 D57 -0.08925 -0.00364 0.01334 -0.01917 -0.00005 -0.08929 D58 1.70390 0.00385 0.05010 0.04596 0.00063 1.70453 D59 1.77116 0.00428 -0.01438 0.03101 0.00012 1.77127 D60 -1.91964 -0.00402 -0.06579 -0.05966 -0.00084 -1.92048 D61 -0.12649 0.00347 -0.02903 0.00546 -0.00017 -0.12666 D62 2.64992 0.00076 0.04655 0.02511 0.00050 2.65042 D63 -1.59618 0.00702 0.05731 0.04813 0.00071 -1.59548 D64 0.79805 -0.00686 0.02095 -0.03475 -0.00007 0.79798 D65 -2.44549 0.00178 0.00127 -0.00776 -0.00005 -2.44554 D66 -0.49715 0.00430 0.01735 0.03098 0.00033 -0.49682 D67 1.67448 0.00215 -0.02357 0.00372 -0.00013 1.67434 D68 -0.01839 0.00098 0.00014 0.00348 0.00002 -0.01837 D69 1.90877 -0.00013 0.00521 0.01351 0.00013 1.90891 D70 -2.60230 0.00850 0.05806 0.07429 0.00088 -2.60142 D71 -1.96205 0.00099 -0.00743 -0.00985 -0.00012 -1.96217 D72 -0.03488 -0.00012 -0.00236 0.00018 -0.00001 -0.03490 D73 1.73723 0.00851 0.05050 0.06097 0.00073 1.73796 D74 2.51620 -0.00721 -0.05508 -0.06710 -0.00081 2.51539 D75 -1.83982 -0.00832 -0.05002 -0.05707 -0.00070 -1.84052 D76 -0.06771 0.00031 0.00284 0.00372 0.00004 -0.06767 D77 1.00184 -0.02184 0.00577 -0.10363 -0.00070 1.00114 D78 2.63967 0.00289 0.00594 0.02112 0.00021 2.63988 D79 -2.14119 0.02190 -0.00725 0.10586 0.00074 -2.14045 D80 -1.09471 0.01432 0.01194 0.09628 0.00076 -1.09395 D81 -2.96244 0.01270 0.06145 0.10375 0.00115 -2.96129 D82 -2.87112 -0.00013 -0.95697 0.14217 -1.30146 2.11061 Item Value Threshold Converged? Maximum Force 0.051490 0.000450 NO RMS Force 0.010114 0.000300 NO Maximum Displacement 0.002577 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-7.011362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.038854 -1.103546 0.032902 2 1 0 -7.122126 -1.198278 0.035791 3 6 0 -5.305955 0.019489 -0.054261 4 1 0 -5.660163 1.046892 -0.131452 5 6 0 -3.817018 -0.220119 -0.070380 6 1 0 -3.308129 0.784442 -0.225844 7 6 0 -5.196160 -2.358748 0.069914 8 1 0 -5.869778 -3.267627 0.025549 9 6 0 -3.363471 -1.062782 -1.256281 10 1 0 -2.867828 -0.496259 -2.070315 11 6 0 -4.309535 -2.467805 -1.161931 12 1 0 -4.643711 -3.018681 -2.053963 13 6 0 -4.317525 -2.301174 1.336846 14 1 0 -5.003900 -1.927497 2.277971 15 1 0 -3.880672 -3.184885 1.778380 16 6 0 -3.435342 -0.906542 1.256143 17 1 0 -4.073441 -0.355889 2.185081 18 1 0 -2.451490 -0.840678 1.691247 19 8 0 -3.284751 -3.426261 -0.786470 20 8 0 -2.086579 -1.668580 -0.704770 21 6 0 -1.968367 -2.874364 -1.383751 22 1 0 -1.120248 -3.238834 -0.707923 23 1 0 -1.874442 -3.832323 -1.923187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087410 0.000000 3 C 1.343854 2.188502 0.000000 4 H 2.189704 2.684418 1.089486 0.000000 5 C 2.393254 3.448450 1.508180 2.237461 0.000000 6 H 3.329911 4.306530 2.146137 2.368513 1.136785 7 C 1.512294 2.248821 2.384006 3.442998 2.548617 8 H 2.170689 2.418819 3.336075 4.322461 3.675641 9 C 2.970071 3.976844 2.527727 3.315231 1.523859 10 H 3.853275 4.798704 3.205454 3.733315 2.230909 11 C 2.505868 3.310121 2.899382 3.903739 2.546792 12 H 3.157400 3.717994 3.697006 4.610652 3.528452 13 C 2.469323 3.282516 2.880564 3.894628 2.561559 14 H 2.605832 3.169544 3.053080 3.883683 3.136651 15 H 3.469353 4.182133 3.957020 4.972120 3.494539 16 C 2.883297 3.894450 2.464526 3.269733 1.541595 17 H 3.008939 3.824075 2.583535 3.138759 2.274047 18 H 3.960856 4.968224 3.454657 4.144965 2.313674 19 O 3.694788 4.512811 4.061353 5.106929 3.327978 20 O 4.060037 5.111393 3.692847 4.524708 2.344122 21 C 4.659567 5.602284 4.613179 5.529363 3.491056 22 H 5.413036 6.382751 5.344538 6.269817 4.097764 23 H 5.349284 6.189828 5.486768 6.430298 4.500501 6 7 8 9 10 6 H 0.000000 7 C 3.678557 0.000000 8 H 4.800470 1.132162 0.000000 9 C 2.115916 2.607119 3.575752 0.000000 10 H 2.288260 3.670229 4.591823 1.108722 0.000000 11 C 3.529332 1.521657 2.117589 1.696475 2.605893 12 H 4.426007 2.291629 2.426847 2.469990 3.084906 13 C 3.603042 1.542865 2.250116 3.027893 4.119234 14 H 4.061938 2.257976 2.760272 3.991199 5.051617 15 H 4.483333 2.309083 2.652509 3.738981 4.802813 16 C 2.252087 2.572260 3.607709 2.518303 3.399372 17 H 2.774639 3.121839 4.045816 3.584233 4.425111 18 H 2.655200 3.530789 4.511022 3.093373 3.800172 19 O 4.247925 2.350843 2.714204 2.411006 3.225987 20 O 2.781883 3.278103 4.171679 1.517105 1.961989 21 C 4.064797 3.577381 4.166748 2.290064 2.633587 22 H 4.604995 4.241774 4.805918 3.173003 3.525886 23 H 5.123568 4.144598 4.480978 3.214394 3.483932 11 12 13 14 15 11 C 0.000000 12 H 1.100390 0.000000 13 C 2.504339 3.481207 0.000000 14 H 3.550634 4.481749 1.223300 0.000000 15 H 3.056722 3.911100 1.080156 1.758481 0.000000 16 C 3.008129 4.108295 1.652198 2.132335 2.379474 17 H 3.964646 5.038369 2.136168 1.828752 2.864574 18 H 3.773658 4.855525 2.395983 2.835527 2.746900 19 O 1.452511 1.902480 2.615514 3.820022 2.644209 20 O 2.406094 3.190927 3.089577 4.180256 3.418184 21 C 2.386537 2.761789 3.639882 4.849663 3.708424 22 H 3.312425 3.778238 3.909331 5.071284 3.715448 23 H 2.893285 2.889285 4.352113 5.574191 4.259781 16 17 18 19 20 16 C 0.000000 17 H 1.254319 0.000000 18 H 1.077784 1.763411 0.000000 19 O 3.247142 4.345036 3.676771 0.000000 20 O 2.499009 3.744599 2.561148 2.128786 0.000000 21 C 3.604633 4.848775 3.718185 1.547321 1.388850 22 H 3.828421 5.040059 3.644087 2.174023 1.843774 23 H 4.593990 5.813696 4.727267 1.856336 2.492253 21 22 23 21 C 0.000000 22 H 1.144067 0.000000 23 H 1.103403 1.548517 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 -2.051623 -0.732374 -0.622444 2 1 0 -2.821583 -1.425803 -0.952262 3 6 0 -2.040355 0.606809 -0.733825 4 1 0 -2.804366 1.249747 -1.169596 5 6 0 -0.786986 1.255470 -0.201931 6 1 0 -0.856012 2.368918 -0.420446 7 6 0 -0.785488 -1.285747 -0.007859 8 1 0 -0.808491 -2.416926 -0.049033 9 6 0 0.471982 0.802939 -0.931563 10 1 0 0.886653 1.539059 -1.649504 11 6 0 0.441889 -0.889272 -0.815196 12 1 0 0.836591 -1.545130 -1.605716 13 6 0 -0.668560 -0.721037 1.423177 14 1 0 -1.762332 -0.790159 1.966635 15 1 0 -0.064596 -1.193589 2.183873 16 6 0 -0.686897 0.926523 1.300830 17 1 0 -1.830251 1.030266 1.806095 18 1 0 -0.155692 1.545961 2.004915 19 8 0 1.554896 -1.090196 0.096196 20 8 0 1.522165 1.037933 0.137784 21 6 0 2.508082 0.103339 -0.151018 22 1 0 3.059945 0.295028 0.832644 23 1 0 3.291372 -0.639163 -0.380464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0569318 1.1801601 1.0661815 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 387.9823549217 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000016 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.783239969616E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0021 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 0.001323680 0.007674492 -0.008344052 2 1 0.005590809 0.002431895 0.001778366 3 6 -0.010700716 -0.003675932 -0.006097297 4 1 -0.000313286 -0.006658342 0.002120441 5 6 0.019539999 0.033062605 0.004802038 6 1 -0.000327590 -0.006446750 0.010953916 7 6 -0.014579983 -0.022047746 0.006959465 8 1 0.005414085 0.004138995 0.008981925 9 6 0.003085285 -0.040329142 0.030154910 10 1 -0.028793112 -0.008980941 -0.009683133 11 6 0.057336358 0.017299466 -0.008122866 12 1 -0.014984955 0.022570630 -0.006287377 13 6 -0.014982969 0.065544161 0.043585331 14 1 0.015490701 -0.022415374 -0.034700878 15 1 0.009780410 -0.001061547 -0.017136585 16 6 -0.073341990 -0.005610220 0.050948399 17 1 0.030825032 -0.011191021 -0.041674021 18 1 0.005131779 -0.011309411 -0.016243198 19 8 0.005123814 -0.012904032 -0.005967566 20 8 -0.001138505 0.025350349 -0.064999661 21 6 -0.003056560 -0.052006878 0.101704741 22 1 0.001366397 -0.007697543 0.005432330 23 1 0.002211318 0.034262287 -0.048165229 ------------------------------------------------------------------- Cartesian Forces: Max 0.101704741 RMS 0.027618464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051457722 RMS 0.009176759 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= -6.29D-04 DEPred=-7.01D-03 R= 8.97D-02 Trust test= 8.97D-02 RLast= 1.30D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00728 0.00934 0.01175 0.01506 Eigenvalues --- 0.01616 0.01799 0.02323 0.02614 0.03759 Eigenvalues --- 0.04068 0.04585 0.05165 0.05259 0.05439 Eigenvalues --- 0.05562 0.05876 0.06398 0.06505 0.06950 Eigenvalues --- 0.07409 0.07490 0.07950 0.08397 0.09444 Eigenvalues --- 0.09937 0.10419 0.10804 0.11176 0.11779 Eigenvalues --- 0.12060 0.12358 0.13113 0.15499 0.15816 Eigenvalues --- 0.15996 0.16050 0.18126 0.19342 0.22352 Eigenvalues --- 0.24154 0.24538 0.25017 0.34707 0.37023 Eigenvalues --- 0.37152 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37355 0.38488 Eigenvalues --- 0.42302 0.44639 0.47215 0.47793 0.54212 Eigenvalues --- 0.76161 1.38124 20.42654 RFO step: Lambda=-5.97925745D-02 EMin= 1.24769736D-06 Quartic linear search produced a step of 0.66856. Iteration 1 RMS(Cart)= 0.00473050 RMS(Int)= 0.20273719 Iteration 2 RMS(Cart)= 0.03915929 RMS(Int)= 0.20615396 Iteration 3 RMS(Cart)= 0.00653723 RMS(Int)= 0.19070011 Iteration 4 RMS(Cart)= 0.00184606 RMS(Int)= 0.17504191 Iteration 5 RMS(Cart)= 0.00028848 RMS(Int)= 0.15918679 Iteration 6 RMS(Cart)= 0.00003280 RMS(Int)= 0.14323367 Iteration 7 RMS(Cart)= 0.00001919 RMS(Int)= 0.12791906 Iteration 8 RMS(Cart)= 0.00002025 RMS(Int)= 0.11335155 Iteration 9 RMS(Cart)= 0.00002356 RMS(Int)= 0.09898930 Iteration 10 RMS(Cart)= 0.00002974 RMS(Int)= 0.08499312 Iteration 11 RMS(Cart)= 0.00003319 RMS(Int)= 0.07100971 Iteration 12 RMS(Cart)= 0.00003966 RMS(Int)= 0.05711976 Iteration 13 RMS(Cart)= 0.00004667 RMS(Int)= 0.04326742 Iteration 14 RMS(Cart)= 0.00005410 RMS(Int)= 0.02940005 Iteration 15 RMS(Cart)= 0.00006193 RMS(Int)= 0.01550549 Iteration 16 RMS(Cart)= 0.00006762 RMS(Int)= 0.00222160 Iteration 17 RMS(Cart)= 0.00003126 RMS(Int)= 0.00120231 Iteration 18 RMS(Cart)= 0.00000475 RMS(Int)= 0.00119250 Iteration 19 RMS(Cart)= 0.00000048 RMS(Int)= 0.00119250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 -0.00578 -0.00005 -0.01453 -0.01458 2.04033 R2 2.53952 -0.00966 0.00000 -0.02298 -0.02407 2.51544 R3 2.85782 0.00235 0.00006 0.00091 -0.00001 2.85781 R4 2.05883 -0.00633 -0.00005 -0.01564 -0.01569 2.04314 R5 2.85005 0.00386 0.00008 0.00594 0.00614 2.85619 R6 2.14821 -0.00734 -0.00002 -0.01356 -0.01358 2.13463 R7 2.87968 0.01199 0.00017 0.04025 0.04127 2.92095 R8 2.91319 -0.00998 0.00004 -0.00659 -0.00639 2.90681 R9 2.13948 -0.00690 -0.00002 -0.01286 -0.01289 2.12659 R10 2.87551 0.01320 0.00018 0.04191 0.04145 2.91696 R11 2.91559 -0.00801 0.00003 -0.00698 -0.00663 2.90896 R12 2.09518 -0.01035 -0.00010 -0.02284 -0.02294 2.07224 R13 3.20587 -0.03391 -0.00180 -0.27388 -0.27589 2.92999 R14 2.86691 0.00039 0.00014 0.00798 0.00777 2.87469 R15 2.07944 -0.00165 -0.00002 -0.00308 -0.00310 2.07634 R16 2.74485 0.01030 0.00004 0.01321 0.01345 2.75830 R17 2.31170 -0.04224 -0.00015 -0.06491 -0.06506 2.24664 R18 2.04120 -0.00218 -0.00002 -0.00136 -0.00137 2.03982 R19 3.12220 -0.02731 -0.00088 -0.15031 -0.15041 2.97179 R20 2.37032 -0.05146 -0.00016 -0.07506 -0.07522 2.29509 R21 2.03672 -0.00256 -0.00003 -0.00203 -0.00206 2.03466 R22 2.92401 -0.01244 0.00022 0.00502 0.00591 2.92992 R23 2.62455 -0.01029 0.00017 0.00310 0.00325 2.62780 R24 2.16197 0.00667 0.00013 0.01848 0.01860 2.18058 R25 2.08513 -0.00601 -0.00040 -0.03379 -0.03420 2.05093 A1 2.23479 -0.00237 0.00005 -0.00450 -0.00433 2.23046 A2 2.07457 0.00133 0.00003 0.00671 0.00687 2.08144 A3 1.97285 0.00109 -0.00008 -0.00180 -0.00216 1.97068 A4 2.23363 -0.00161 0.00006 -0.00217 -0.00249 2.23113 A5 1.98924 -0.00202 -0.00014 -0.01320 -0.01260 1.97664 A6 2.06012 0.00364 0.00007 0.01549 0.01518 2.07530 A7 1.87865 0.00149 0.00009 0.02111 0.02088 1.89953 A8 1.97143 -0.00193 -0.00003 -0.02317 -0.02296 1.94847 A9 1.88175 -0.00157 -0.00007 -0.01104 -0.01174 1.87002 A10 1.82244 0.00490 0.00016 0.03627 0.03616 1.85860 A11 1.98267 0.00221 -0.00001 -0.00125 -0.00082 1.98184 A12 1.92809 -0.00480 -0.00014 -0.02056 -0.02124 1.90685 A13 1.91114 0.00092 0.00006 0.01333 0.01315 1.92428 A14 1.94374 0.00058 0.00004 -0.00915 -0.00885 1.93488 A15 1.88226 -0.00312 -0.00009 -0.01357 -0.01373 1.86853 A16 1.83115 0.00162 0.00006 0.01860 0.01869 1.84984 A17 1.98337 0.00259 0.00000 -0.00102 -0.00093 1.98244 A18 1.91305 -0.00241 -0.00008 -0.00778 -0.00830 1.90475 A19 2.00631 0.00528 0.00008 0.01050 0.00572 2.01203 A20 1.82215 0.00696 0.00030 0.05317 0.05355 1.87570 A21 1.76034 0.00241 -0.00007 0.02545 0.02255 1.78289 A22 2.36502 -0.01556 -0.00066 -0.11061 -0.11191 2.25311 A23 1.66562 0.00193 0.00027 0.03186 0.03568 1.70130 A24 1.68951 0.00313 0.00036 0.04466 0.04401 1.73352 A25 1.88662 -0.00076 0.00013 0.01587 0.01527 1.90189 A26 2.11202 -0.00070 -0.00006 -0.03223 -0.03477 2.07725 A27 1.82257 -0.00315 0.00003 0.00161 0.00054 1.82311 A28 2.13991 -0.00311 -0.00045 -0.04799 -0.05177 2.08814 A29 1.73902 0.00735 0.00030 0.05064 0.05078 1.78980 A30 1.66440 0.00369 0.00031 0.05820 0.06040 1.72480 A31 1.90034 -0.00329 -0.00013 -0.01126 -0.01336 1.88698 A32 2.13584 -0.00629 -0.00006 -0.03265 -0.03481 2.10103 A33 1.87073 0.00388 0.00006 0.01532 0.01542 1.88616 A34 1.73387 0.00356 0.00015 0.02798 0.02982 1.76369 A35 1.65020 0.00707 0.00062 0.08024 0.08103 1.73123 A36 2.08819 -0.00170 -0.00040 -0.04150 -0.04403 2.04416 A37 1.86052 0.00436 0.00007 0.01872 0.01844 1.87896 A38 1.89214 -0.00452 -0.00016 -0.01561 -0.01749 1.87465 A39 2.14859 -0.00456 -0.00002 -0.02423 -0.02731 2.12128 A40 1.63360 0.00826 0.00068 0.08841 0.08917 1.72277 A41 2.11680 -0.00365 -0.00043 -0.05083 -0.05258 2.06421 A42 1.70982 0.00336 0.00013 0.02616 0.02854 1.73836 A43 1.83909 -0.00698 -0.00001 -0.01559 -0.01506 1.82403 A44 1.81377 0.00290 -0.00005 0.01195 0.01196 1.82574 A45 1.61936 0.00615 -0.00010 -0.00927 -0.01125 1.60811 A46 1.86400 -0.00231 -0.00029 -0.02788 -0.02840 1.83561 A47 1.52225 0.02498 -0.00009 0.01435 0.01310 1.53534 A48 1.62170 0.00127 0.00063 0.03257 0.03426 1.65597 A49 3.14158 -0.03119 0.00098 -0.00509 -0.00293 3.13866 A50 1.51988 -0.01224 0.00035 -0.03436 -0.03256 1.48732 D1 0.00816 -0.00072 -0.00001 -0.00421 -0.00427 0.00389 D2 -3.11128 -0.00188 0.00001 -0.01058 -0.01048 -3.12175 D3 3.10126 0.00050 -0.00004 0.00637 0.00627 3.10753 D4 -0.01817 -0.00066 -0.00001 0.00000 0.00005 -0.01812 D5 0.06680 -0.00019 0.00002 0.00051 0.00045 0.06725 D6 2.08408 0.00268 0.00015 0.02594 0.02611 2.11019 D7 -2.09944 -0.00194 0.00003 0.00216 0.00230 -2.09714 D8 -3.03119 -0.00117 0.00003 -0.00869 -0.00877 -3.03996 D9 -1.01392 0.00169 0.00017 0.01675 0.01689 -0.99702 D10 1.08576 -0.00293 0.00005 -0.00704 -0.00693 1.07883 D11 3.06730 0.00100 -0.00002 0.00534 0.00504 3.07234 D12 1.06480 -0.00481 -0.00026 -0.03905 -0.03897 1.02583 D13 -1.07058 0.00362 -0.00002 0.00978 0.00935 -1.06124 D14 -0.05450 0.00003 0.00000 -0.00016 -0.00036 -0.05487 D15 -2.05700 -0.00578 -0.00023 -0.04454 -0.04437 -2.10137 D16 2.09080 0.00265 0.00000 0.00428 0.00394 2.09474 D17 1.81700 -0.00885 -0.00069 -0.11141 -0.11500 1.70200 D18 -0.95306 0.00181 0.00004 0.00859 0.00894 -0.94412 D19 -2.69852 -0.00389 -0.00039 -0.05901 -0.06031 -2.75883 D20 -0.21907 -0.01262 -0.00088 -0.14694 -0.14999 -0.36906 D21 -2.98913 -0.00196 -0.00016 -0.02693 -0.02605 -3.01518 D22 1.54860 -0.00766 -0.00059 -0.09454 -0.09531 1.45330 D23 -2.35696 -0.01563 -0.00089 -0.15628 -0.15905 -2.51601 D24 1.15617 -0.00497 -0.00017 -0.03627 -0.03511 1.12106 D25 -0.58928 -0.01067 -0.00060 -0.10388 -0.10436 -0.69365 D26 1.01554 -0.00072 0.00013 0.00530 0.00552 1.02106 D27 -0.72432 -0.00998 -0.00060 -0.09482 -0.09498 -0.81930 D28 -2.69728 -0.00776 -0.00062 -0.10148 -0.10165 -2.79893 D29 3.09581 0.00143 0.00019 0.02344 0.02313 3.11894 D30 1.35595 -0.00783 -0.00053 -0.07667 -0.07737 1.27858 D31 -0.61700 -0.00561 -0.00056 -0.08334 -0.08405 -0.70105 D32 -1.14631 0.00578 0.00030 0.05456 0.05380 -1.09252 D33 -2.88618 -0.00348 -0.00043 -0.04555 -0.04670 -2.93288 D34 1.42405 -0.00126 -0.00045 -0.05221 -0.05338 1.37067 D35 0.98257 -0.00062 -0.00001 -0.00070 -0.00035 0.98221 D36 -1.61935 0.00808 0.00076 0.12147 0.12202 -1.49733 D37 2.82253 0.00598 0.00038 0.06188 0.06241 2.88493 D38 3.04853 0.00173 0.00012 0.02141 0.02180 3.07032 D39 0.44661 0.01043 0.00089 0.14358 0.14417 0.59078 D40 -1.39470 0.00833 0.00052 0.08399 0.08455 -1.31014 D41 -1.09887 0.00446 0.00012 0.02696 0.02720 -1.07167 D42 2.58240 0.01316 0.00089 0.14913 0.14957 2.73197 D43 0.74110 0.01106 0.00051 0.08954 0.08996 0.83105 D44 0.77010 0.00853 0.00053 0.08516 0.08540 0.85550 D45 2.77435 0.00633 0.00059 0.09170 0.09156 2.86591 D46 -0.99545 0.00025 -0.00014 -0.00700 -0.00733 -1.00278 D47 -1.35190 0.00791 0.00051 0.07857 0.07908 -1.27282 D48 0.65234 0.00571 0.00057 0.08511 0.08525 0.73759 D49 -3.11745 -0.00037 -0.00016 -0.01359 -0.01364 -3.13109 D50 2.88897 0.00588 0.00049 0.06107 0.06177 2.95074 D51 -1.38997 0.00369 0.00054 0.06761 0.06794 -1.32204 D52 1.12342 -0.00239 -0.00018 -0.03109 -0.03095 1.09246 D53 -0.02804 -0.00033 0.00000 -0.00105 -0.00129 -0.02933 D54 2.56339 -0.00827 -0.00064 -0.11919 -0.11797 2.44542 D55 -1.92597 0.00037 -0.00019 -0.02780 -0.02847 -1.95444 D56 -2.68072 0.00450 0.00061 0.10031 0.09688 -2.58385 D57 -0.08929 -0.00345 -0.00003 -0.01783 -0.01980 -0.10909 D58 1.70453 0.00520 0.00042 0.07356 0.06970 1.77423 D59 1.77127 0.00438 0.00008 0.04834 0.04911 1.82038 D60 -1.92048 -0.00356 -0.00056 -0.06981 -0.06757 -1.98805 D61 -0.12666 0.00508 -0.00011 0.02159 0.02193 -0.10473 D62 2.65042 -0.00094 0.00033 0.03109 0.03209 2.68251 D63 -1.59548 0.00555 0.00047 0.05554 0.05359 -1.54189 D64 0.79798 -0.00930 -0.00005 -0.03891 -0.04016 0.75782 D65 -2.44554 0.00049 -0.00003 -0.03100 -0.03105 -2.47659 D66 -0.49682 0.00131 0.00022 0.00388 0.00397 -0.49285 D67 1.67434 0.00076 -0.00009 -0.01866 -0.01727 1.65707 D68 -0.01837 0.00091 0.00002 0.00319 0.00274 -0.01563 D69 1.90891 -0.00028 0.00009 0.02019 0.02140 1.93031 D70 -2.60142 0.00823 0.00059 0.09758 0.09683 -2.50459 D71 -1.96217 0.00106 -0.00008 -0.01711 -0.01852 -1.98069 D72 -0.03490 -0.00014 -0.00001 -0.00010 0.00015 -0.03475 D73 1.73796 0.00838 0.00049 0.07729 0.07558 1.81354 D74 2.51539 -0.00701 -0.00054 -0.08931 -0.08950 2.42589 D75 -1.84052 -0.00820 -0.00047 -0.07231 -0.07084 -1.91136 D76 -0.06767 0.00031 0.00003 0.00508 0.00459 -0.06307 D77 1.00114 -0.00826 -0.00047 -0.06115 -0.06186 0.93928 D78 2.63988 -0.00521 0.00014 -0.03182 -0.03132 2.60856 D79 -2.14045 -0.01023 0.00050 -0.06147 -0.05959 -2.20003 D80 -1.09395 0.00765 0.00051 0.07900 0.07876 -1.01519 D81 -2.96129 0.00947 0.00077 0.10545 0.10601 -2.85528 D82 2.11061 0.00000 -0.87011 -0.00078 -0.87088 1.23973 Item Value Threshold Converged? Maximum Force 0.051458 0.000450 NO RMS Force 0.009177 0.000300 NO Maximum Displacement 0.287556 0.001800 NO RMS Displacement 0.051523 0.001200 NO Predicted change in Energy=-4.546500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.037898 -1.093751 0.028837 2 1 0 -7.113028 -1.192921 0.027587 3 6 0 -5.321803 0.025499 -0.050886 4 1 0 -5.684833 1.040973 -0.128207 5 6 0 -3.830268 -0.218889 -0.047565 6 1 0 -3.298783 0.767472 -0.191116 7 6 0 -5.180865 -2.338776 0.078093 8 1 0 -5.827656 -3.258790 0.037703 9 6 0 -3.398538 -1.125049 -1.223012 10 1 0 -3.012987 -0.597683 -2.103766 11 6 0 -4.253382 -2.416707 -1.153318 12 1 0 -4.634931 -2.866513 -2.080327 13 6 0 -4.321580 -2.245405 1.351880 14 1 0 -5.037179 -1.973203 2.261408 15 1 0 -3.820319 -3.120130 1.737572 16 6 0 -3.487644 -0.914003 1.281169 17 1 0 -4.046545 -0.299686 2.167330 18 1 0 -2.484259 -0.919394 1.671632 19 8 0 -3.265553 -3.432156 -0.801794 20 8 0 -2.071625 -1.680708 -0.728390 21 6 0 -1.933352 -2.897311 -1.387518 22 1 0 -1.111541 -3.297624 -0.683326 23 1 0 -1.824916 -3.845292 -1.904688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079695 0.000000 3 C 1.331115 2.167762 0.000000 4 H 2.169415 2.655992 1.081183 0.000000 5 C 2.375889 3.425040 1.511428 2.243473 0.000000 6 H 3.318927 4.294116 2.159351 2.402498 1.129597 7 C 1.512290 2.246951 2.371982 3.423339 2.516709 8 H 2.175242 2.433126 3.324198 4.305332 3.638382 9 C 2.921357 3.919955 2.529149 3.334276 1.545701 10 H 3.734189 4.659111 3.151715 3.704969 2.244859 11 C 2.516386 3.327125 2.884658 3.880136 2.496420 12 H 3.091856 3.658576 3.599189 4.492384 3.433586 13 C 2.454078 3.263994 2.850475 3.853492 2.511295 14 H 2.599855 3.147689 3.069613 3.900638 3.140957 15 H 3.455958 4.180923 3.917655 4.926695 3.406466 16 C 2.846830 3.846125 2.453808 3.261275 1.538216 17 H 3.028065 3.844436 2.579246 3.122635 2.226896 18 H 3.918868 4.919675 3.451311 4.162468 2.293052 19 O 3.720750 4.528257 4.092360 5.129865 3.348558 20 O 4.080347 5.121053 3.732803 4.563227 2.386056 21 C 4.701721 5.633517 4.670225 5.582970 3.545095 22 H 5.443641 6.399455 5.400874 6.328237 4.156233 23 H 5.390614 6.223575 5.536048 6.475371 4.541050 6 7 8 9 10 6 H 0.000000 7 C 3.641906 0.000000 8 H 4.760077 1.125342 0.000000 9 C 2.157868 2.518472 3.470284 0.000000 10 H 2.367184 3.534347 4.426030 1.096582 0.000000 11 C 3.460648 1.543590 2.146153 1.550482 2.398078 12 H 4.308161 2.288084 2.462219 2.301381 2.789058 13 C 3.536153 1.539358 2.241043 2.955889 4.045849 14 H 4.067947 2.218367 2.687462 3.942803 5.004413 15 H 4.370959 2.283740 2.634043 3.594900 4.665876 16 C 2.242910 2.518803 3.538346 2.514638 3.432658 17 H 2.694483 3.132009 4.057581 3.549023 4.404465 18 H 2.641741 3.438851 4.395543 3.042559 3.825792 19 O 4.243925 2.374468 2.701700 2.349010 3.129401 20 O 2.790728 3.278848 4.145481 1.521218 1.987652 21 C 4.089793 3.606427 4.162634 2.305372 2.639490 22 H 4.642338 4.249535 4.771072 3.200265 3.594833 23 H 5.136750 4.178923 4.487626 3.215694 3.463828 11 12 13 14 15 11 C 0.000000 12 H 1.098750 0.000000 13 C 2.511974 3.502001 0.000000 14 H 3.531484 4.450895 1.188871 0.000000 15 H 3.006591 3.912067 1.079428 1.752312 0.000000 16 C 2.961621 4.053174 1.572604 2.117506 2.277273 17 H 3.943509 4.997739 2.127540 1.947014 2.861953 18 H 3.654050 4.742769 2.288295 2.824137 2.575392 19 O 1.459627 1.956986 2.676170 3.827585 2.617920 20 O 2.341436 3.131199 3.115880 4.221251 3.348259 21 C 2.380834 2.789169 3.692278 4.878768 3.657386 22 H 3.296676 3.814675 3.943803 5.082931 3.637269 23 H 2.915966 2.980779 4.404340 5.583879 4.215868 16 17 18 19 20 16 C 0.000000 17 H 1.214511 0.000000 18 H 1.076695 1.752282 0.000000 19 O 3.275538 4.386116 3.611402 0.000000 20 O 2.575126 3.767324 2.551465 2.120948 0.000000 21 C 3.670316 4.883665 3.684298 1.550448 1.390572 22 H 3.897018 5.072290 3.617480 2.161458 1.881013 23 H 4.637543 5.838518 4.667513 1.860777 2.475877 21 22 23 21 C 0.000000 22 H 1.153911 0.000000 23 H 1.085307 1.516763 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 -2.049483 -0.750265 -0.617219 2 1 0 -2.805338 -1.453405 -0.933476 3 6 0 -2.059526 0.573941 -0.752295 4 1 0 -2.827526 1.189050 -1.200371 5 6 0 -0.813426 1.238183 -0.213377 6 1 0 -0.867208 2.345340 -0.430862 7 6 0 -0.779783 -1.267349 0.021145 8 1 0 -0.772030 -2.392657 0.017082 9 6 0 0.460461 0.714603 -0.914995 10 1 0 0.835820 1.341288 -1.732836 11 6 0 0.459779 -0.830709 -0.788485 12 1 0 0.784539 -1.445722 -1.639098 13 6 0 -0.702136 -0.655962 1.431747 14 1 0 -1.751986 -0.821234 1.964584 15 1 0 -0.029064 -1.067178 2.168660 16 6 0 -0.737365 0.909608 1.287410 17 1 0 -1.837419 1.113134 1.760165 18 1 0 -0.139927 1.497605 1.963131 19 8 0 1.585374 -1.075997 0.107831 20 8 0 1.543950 1.044534 0.100536 21 6 0 2.547791 0.113493 -0.142685 22 1 0 3.085703 0.283909 0.863854 23 1 0 3.331967 -0.611683 -0.335246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1254395 1.1606543 1.0643880 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 389.1172323795 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009663 0.001077 -0.003201 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.327479160308E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0009 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 -0.006705801 -0.006483462 -0.008102661 2 1 0.000963427 0.000922356 0.001570267 3 6 0.001265582 0.008251256 -0.007704066 4 1 -0.000260257 -0.001892530 0.001615681 5 6 0.022040203 0.027522570 -0.004132743 6 1 -0.000163620 -0.006557945 0.007526445 7 6 -0.013219631 -0.025942706 -0.000896323 8 1 0.004562941 0.003093796 0.006993572 9 6 0.022342424 0.000022087 0.024592515 10 1 -0.020469615 -0.002291167 -0.008192228 11 6 0.020041376 -0.012209294 -0.000414716 12 1 -0.012378678 0.013003379 -0.002918731 13 6 -0.021530698 0.034667666 0.036992800 14 1 0.011930098 -0.016002789 -0.023849434 15 1 0.007939171 -0.005174884 -0.013246371 16 6 -0.047060081 0.013370947 0.042381715 17 1 0.022678914 -0.010440032 -0.029977678 18 1 0.008409832 -0.006985913 -0.013314667 19 8 0.000282108 -0.015247003 -0.009343456 20 8 0.006756539 0.028350189 -0.058007781 21 6 -0.010094862 -0.046863708 0.107732441 22 1 -0.000800751 -0.000995032 0.004219932 23 1 0.003471377 0.027882216 -0.053524512 ------------------------------------------------------------------- Cartesian Forces: Max 0.107732441 RMS 0.023295304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067949650 RMS 0.009415267 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= -4.56D-02 DEPred=-4.55D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 2.5227D+00 3.3990D+00 Trust test= 1.00D+00 RLast= 1.13D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00703 0.00926 0.01191 0.01504 Eigenvalues --- 0.01776 0.01796 0.02500 0.02858 0.03936 Eigenvalues --- 0.04048 0.04633 0.05129 0.05257 0.05428 Eigenvalues --- 0.05548 0.06060 0.06191 0.06243 0.06929 Eigenvalues --- 0.07543 0.07707 0.08117 0.08562 0.08980 Eigenvalues --- 0.09896 0.10095 0.10281 0.11034 0.11586 Eigenvalues --- 0.11804 0.12293 0.13486 0.15650 0.15936 Eigenvalues --- 0.16013 0.17914 0.18671 0.20297 0.22138 Eigenvalues --- 0.23802 0.24290 0.25004 0.27325 0.36398 Eigenvalues --- 0.37066 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37248 0.37475 0.38268 Eigenvalues --- 0.39605 0.44372 0.47597 0.49074 0.53430 Eigenvalues --- 0.76434 1.38160 3.80880 RFO step: Lambda=-3.89637863D-02 EMin= 1.15966895D-05 Quartic linear search produced a step of 0.58131. Iteration 1 RMS(Cart)= 0.05475754 RMS(Int)= 0.03178914 Iteration 2 RMS(Cart)= 0.00449801 RMS(Int)= 0.01557372 Iteration 3 RMS(Cart)= 0.00058640 RMS(Int)= 0.00240886 Iteration 4 RMS(Cart)= 0.00011625 RMS(Int)= 0.00240594 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00240594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04033 -0.00105 -0.00847 -0.00500 -0.01348 2.02685 R2 2.51544 0.01520 -0.01399 0.05153 0.03499 2.55043 R3 2.85781 0.00524 0.00000 0.03404 0.03183 2.88964 R4 2.04314 -0.00181 -0.00912 -0.00754 -0.01666 2.02648 R5 2.85619 0.00564 0.00357 0.03696 0.04066 2.89684 R6 2.13463 -0.00676 -0.00790 -0.02341 -0.03131 2.10332 R7 2.92095 0.00115 0.02399 0.00417 0.02949 2.95045 R8 2.90681 -0.00035 -0.00371 -0.00016 -0.00362 2.90318 R9 2.12659 -0.00540 -0.00749 -0.01896 -0.02646 2.10013 R10 2.91696 0.00358 0.02409 0.01571 0.03943 2.95639 R11 2.90896 0.00073 -0.00385 0.00168 -0.00160 2.90736 R12 2.07224 -0.00172 -0.01334 -0.00632 -0.01966 2.05258 R13 2.92999 0.00783 -0.16037 0.14405 -0.01611 2.91387 R14 2.87469 -0.00684 0.00452 -0.01072 -0.00701 2.86768 R15 2.07634 0.00144 -0.00180 0.00506 0.00326 2.07960 R16 2.75830 0.01056 0.00782 0.01896 0.02710 2.78540 R17 2.24664 -0.02909 -0.03782 -0.09893 -0.13675 2.10989 R18 2.03982 0.00315 -0.00080 0.01446 0.01366 2.05349 R19 2.97179 0.00505 -0.08744 0.05083 -0.03543 2.93636 R20 2.29509 -0.03759 -0.04373 -0.12665 -0.17038 2.12471 R21 2.03466 0.00304 -0.00120 0.01474 0.01354 2.04820 R22 2.92992 -0.00420 0.00343 0.00907 0.01365 2.94357 R23 2.62780 -0.00441 0.00189 0.00940 0.01178 2.63958 R24 2.18058 0.00235 0.01081 0.00993 0.02074 2.20132 R25 2.05093 0.00150 -0.01988 0.00592 -0.01396 2.03698 A1 2.23046 -0.00147 -0.00252 -0.01745 -0.01981 2.21065 A2 2.08144 0.00000 0.00399 -0.00791 -0.00377 2.07767 A3 1.97068 0.00152 -0.00126 0.02624 0.02418 1.99486 A4 2.23113 -0.00123 -0.00145 -0.01603 -0.01835 2.21278 A5 1.97664 0.00058 -0.00732 0.02118 0.01526 1.99190 A6 2.07530 0.00066 0.00883 -0.00482 0.00313 2.07844 A7 1.89953 0.00260 0.01214 0.04308 0.05489 1.95442 A8 1.94847 -0.00350 -0.01335 -0.04446 -0.05828 1.89019 A9 1.87002 -0.00118 -0.00682 -0.01412 -0.02243 1.84758 A10 1.85860 0.00324 0.02102 0.02041 0.04198 1.90058 A11 1.98184 0.00236 -0.00048 0.00112 0.00104 1.98288 A12 1.90685 -0.00361 -0.01235 -0.00754 -0.02205 1.88480 A13 1.92428 0.00192 0.00764 0.03710 0.04464 1.96892 A14 1.93488 -0.00217 -0.00515 -0.03964 -0.04447 1.89041 A15 1.86853 -0.00143 -0.00798 -0.01287 -0.02141 1.84712 A16 1.84984 0.00236 0.01087 0.01692 0.02835 1.87819 A17 1.98244 0.00226 -0.00054 -0.00251 -0.00315 1.97930 A18 1.90475 -0.00308 -0.00482 -0.00083 -0.00729 1.89746 A19 2.01203 0.00336 0.00333 0.00051 -0.00775 2.00428 A20 1.87570 0.00509 0.03113 0.02248 0.05361 1.92931 A21 1.78289 -0.00005 0.01311 0.01809 0.02840 1.81129 A22 2.25311 -0.01111 -0.06505 -0.07191 -0.13795 2.11516 A23 1.70130 0.00418 0.02074 0.07514 0.10147 1.80277 A24 1.73352 0.00034 0.02558 -0.00982 0.01285 1.74637 A25 1.90189 0.00057 0.00888 -0.00321 0.00457 1.90647 A26 2.07725 -0.00047 -0.02021 -0.04330 -0.06867 2.00858 A27 1.82311 -0.00059 0.00031 0.01572 0.01480 1.83791 A28 2.08814 -0.00433 -0.03009 -0.00925 -0.04747 2.04067 A29 1.78980 0.00626 0.02952 0.01166 0.04020 1.82999 A30 1.72480 0.00068 0.03511 0.05315 0.09200 1.81680 A31 1.88698 -0.00219 -0.00777 -0.00519 -0.01813 1.86885 A32 2.10103 -0.00742 -0.02024 -0.07149 -0.09584 2.00519 A33 1.88616 0.00311 0.00896 0.02402 0.03345 1.91961 A34 1.76369 0.00268 0.01733 0.03405 0.05319 1.81688 A35 1.73123 0.00574 0.04710 0.05250 0.09932 1.83056 A36 2.04416 0.00040 -0.02559 -0.00686 -0.03858 2.00558 A37 1.87896 0.00406 0.01072 0.03115 0.04114 1.92010 A38 1.87465 -0.00260 -0.01017 -0.00431 -0.01949 1.85516 A39 2.12128 -0.00708 -0.01587 -0.07083 -0.09226 2.02902 A40 1.72277 0.00589 0.05184 0.05153 0.10288 1.82565 A41 2.06421 -0.00074 -0.03057 -0.01496 -0.05054 2.01367 A42 1.73836 0.00292 0.01659 0.03804 0.05771 1.79607 A43 1.82403 -0.00513 -0.00875 -0.00463 -0.01368 1.81035 A44 1.82574 0.00685 0.00695 0.02391 0.03064 1.85638 A45 1.60811 0.01691 -0.00654 0.07072 0.05907 1.66718 A46 1.83561 0.00058 -0.01651 -0.01625 -0.03261 1.80299 A47 1.53534 0.02602 0.00761 -0.05667 -0.05552 1.47983 A48 1.65597 0.01680 0.01992 0.00337 0.02618 1.68215 A49 3.13866 -0.06795 -0.00170 -0.02187 -0.02037 3.11829 A50 1.48732 0.02257 -0.01893 0.00907 -0.00719 1.48013 D1 0.00389 -0.00034 -0.00248 -0.00269 -0.00538 -0.00149 D2 -3.12175 -0.00160 -0.00609 -0.02784 -0.03390 3.12753 D3 3.10753 0.00129 0.00364 0.02505 0.02854 3.13606 D4 -0.01812 0.00003 0.00003 -0.00011 0.00001 -0.01810 D5 0.06725 0.00035 0.00026 -0.00148 -0.00148 0.06577 D6 2.11019 0.00311 0.01518 0.01808 0.03269 2.14288 D7 -2.09714 -0.00270 0.00133 -0.01296 -0.01099 -2.10813 D8 -3.03996 -0.00109 -0.00510 -0.02628 -0.03215 -3.07211 D9 -0.99702 0.00168 0.00982 -0.00672 0.00202 -0.99501 D10 1.07883 -0.00413 -0.00403 -0.03777 -0.04166 1.03717 D11 3.07234 0.00055 0.00293 0.02207 0.02471 3.09704 D12 1.02583 -0.00298 -0.02265 -0.00361 -0.02470 1.00113 D13 -1.06124 0.00422 0.00543 0.04030 0.04471 -1.01653 D14 -0.05487 -0.00057 -0.00021 -0.00049 -0.00121 -0.05607 D15 -2.10137 -0.00410 -0.02579 -0.02616 -0.05061 -2.15198 D16 2.09474 0.00310 0.00229 0.01774 0.01880 2.11354 D17 1.70200 -0.00701 -0.06685 -0.08994 -0.16184 1.54016 D18 -0.94412 0.00083 0.00520 0.00995 0.01428 -0.92984 D19 -2.75883 -0.00104 -0.03506 0.00707 -0.02972 -2.78855 D20 -0.36906 -0.01021 -0.08719 -0.12996 -0.22003 -0.58909 D21 -3.01518 -0.00237 -0.01514 -0.03007 -0.04391 -3.05909 D22 1.45330 -0.00424 -0.05540 -0.03295 -0.08791 1.36539 D23 -2.51601 -0.01293 -0.09246 -0.13937 -0.23375 -2.74976 D24 1.12106 -0.00509 -0.02041 -0.03948 -0.05763 1.06343 D25 -0.69365 -0.00696 -0.06067 -0.04236 -0.10163 -0.79528 D26 1.02106 -0.00269 0.00321 -0.03616 -0.03270 0.98836 D27 -0.81930 -0.00992 -0.05521 -0.10535 -0.15942 -0.97872 D28 -2.79893 -0.00738 -0.05909 -0.10911 -0.16609 -2.96502 D29 3.11894 0.00120 0.01345 0.00872 0.02117 3.14011 D30 1.27858 -0.00603 -0.04497 -0.06047 -0.10556 1.17303 D31 -0.70105 -0.00350 -0.04886 -0.06423 -0.11223 -0.81328 D32 -1.09252 0.00430 0.03127 0.03003 0.05955 -1.03297 D33 -2.93288 -0.00293 -0.02715 -0.03916 -0.06717 -3.00005 D34 1.37067 -0.00040 -0.03103 -0.04292 -0.07384 1.29683 D35 0.98221 -0.00205 -0.00021 -0.00747 -0.00635 0.97586 D36 -1.49733 0.00519 0.07093 0.06768 0.13707 -1.36026 D37 2.88493 0.00497 0.03628 0.01154 0.04817 2.93311 D38 3.07032 0.00049 0.01267 0.02563 0.03909 3.10941 D39 0.59078 0.00773 0.08381 0.10077 0.18252 0.77330 D40 -1.31014 0.00751 0.04915 0.04463 0.09362 -1.21652 D41 -1.07167 0.00287 0.01581 0.03224 0.04818 -1.02349 D42 2.73197 0.01011 0.08695 0.10739 0.19160 2.92358 D43 0.83105 0.00988 0.05229 0.05125 0.10271 0.93376 D44 0.85550 0.00929 0.04964 0.10410 0.15271 1.00821 D45 2.86591 0.00635 0.05323 0.09943 0.15036 3.01627 D46 -1.00278 0.00236 -0.00426 0.03604 0.03125 -0.97153 D47 -1.27282 0.00645 0.04597 0.06796 0.11360 -1.15922 D48 0.73759 0.00351 0.04956 0.06328 0.11125 0.84884 D49 -3.13109 -0.00049 -0.00793 -0.00011 -0.00786 -3.13896 D50 2.95074 0.00416 0.03591 0.04881 0.08487 3.03561 D51 -1.32204 0.00122 0.03949 0.04414 0.08252 -1.23952 D52 1.09246 -0.00277 -0.01799 -0.01925 -0.03659 1.05587 D53 -0.02933 0.00089 -0.00075 -0.00080 -0.00175 -0.03108 D54 2.44542 -0.00469 -0.06858 -0.09145 -0.15696 2.28846 D55 -1.95444 -0.00147 -0.01655 -0.02245 -0.03910 -1.99354 D56 -2.58385 0.00348 0.05632 0.08314 0.13212 -2.45173 D57 -0.10909 -0.00209 -0.01151 -0.00751 -0.02308 -0.13218 D58 1.77423 0.00112 0.04052 0.06149 0.09478 1.86901 D59 1.82038 0.00228 0.02855 0.02093 0.05013 1.87051 D60 -1.98805 -0.00329 -0.03928 -0.06972 -0.10507 -2.09313 D61 -0.10473 -0.00008 0.01275 -0.00072 0.01279 -0.09194 D62 2.68251 -0.00829 0.01865 -0.02949 -0.00970 2.67281 D63 -1.54189 -0.00345 0.03115 -0.00064 0.02858 -1.51331 D64 0.75782 -0.01374 -0.02335 -0.05494 -0.07873 0.67909 D65 -2.47659 0.01032 -0.01805 0.04143 0.02278 -2.45381 D66 -0.49285 0.01310 0.00231 0.04794 0.04977 -0.44308 D67 1.65707 0.01076 -0.01004 0.06137 0.05246 1.70953 D68 -0.01563 0.00031 0.00159 -0.00022 0.00060 -0.01503 D69 1.93031 0.00103 0.01244 0.02486 0.04073 1.97104 D70 -2.50459 0.00778 0.05629 0.09605 0.15200 -2.35260 D71 -1.98069 -0.00066 -0.01076 -0.02409 -0.03857 -2.01925 D72 -0.03475 0.00005 0.00009 0.00099 0.00156 -0.03319 D73 1.81354 0.00681 0.04393 0.07218 0.11283 1.92637 D74 2.42589 -0.00731 -0.05203 -0.09258 -0.14574 2.28015 D75 -1.91136 -0.00659 -0.04118 -0.06750 -0.10561 -2.01697 D76 -0.06307 0.00016 0.00267 0.00368 0.00566 -0.05742 D77 0.93928 -0.01950 -0.03596 -0.06228 -0.09823 0.84105 D78 2.60856 0.00264 -0.01821 -0.04029 -0.05870 2.54987 D79 -2.20003 0.03321 -0.03464 -0.04550 -0.07774 -2.27777 D80 -1.01519 0.01150 0.04578 0.03965 0.08711 -0.92808 D81 -2.85528 0.00819 0.06162 0.04879 0.11049 -2.74478 D82 1.23973 0.00002 -0.50625 0.14241 -0.36365 0.87608 Item Value Threshold Converged? Maximum Force 0.067950 0.000450 NO RMS Force 0.009415 0.000300 NO Maximum Displacement 0.307814 0.001800 NO RMS Displacement 0.055498 0.001200 NO Predicted change in Energy=-4.029300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.036856 -1.102171 -0.001478 2 1 0 -7.105761 -1.190152 -0.011059 3 6 0 -5.321649 0.040144 -0.072886 4 1 0 -5.709596 1.036778 -0.151522 5 6 0 -3.803746 -0.166307 -0.015752 6 1 0 -3.248594 0.792408 -0.123020 7 6 0 -5.188481 -2.370592 0.096600 8 1 0 -5.798786 -3.299260 0.083026 9 6 0 -3.394572 -1.120691 -1.181690 10 1 0 -3.175875 -0.623910 -2.122521 11 6 0 -4.228794 -2.416761 -1.138061 12 1 0 -4.696099 -2.740495 -2.080330 13 6 0 -4.343820 -2.212979 1.372814 14 1 0 -5.055321 -2.070850 2.221430 15 1 0 -3.769968 -3.092216 1.652921 16 6 0 -3.528346 -0.891789 1.310159 17 1 0 -3.969279 -0.247877 2.119552 18 1 0 -2.488584 -0.973298 1.605122 19 8 0 -3.256168 -3.482056 -0.835189 20 8 0 -2.043608 -1.660357 -0.749845 21 6 0 -1.905730 -2.909527 -1.359464 22 1 0 -1.124277 -3.334949 -0.607591 23 1 0 -1.805572 -3.863138 -1.851920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072563 0.000000 3 C 1.349631 2.168065 0.000000 4 H 2.169035 2.632152 1.072365 0.000000 5 C 2.421328 3.457107 1.532944 2.257900 0.000000 6 H 3.373219 4.338297 2.205895 2.473269 1.113029 7 C 1.529134 2.254105 2.420352 3.455907 2.605568 8 H 2.211565 2.483017 3.376919 4.343293 3.715554 9 C 2.893943 3.892059 2.508109 3.327951 1.561308 10 H 3.593434 4.496989 3.040776 3.614204 2.245461 11 C 2.507799 3.324401 2.892285 3.884967 2.550449 12 H 2.967046 3.534391 3.486129 4.360650 3.418365 13 C 2.447231 3.254166 2.850045 3.840554 2.531533 14 H 2.615926 3.156571 3.129075 3.964382 3.193542 15 H 3.440363 4.184996 3.898436 4.905789 3.368466 16 C 2.838534 3.825250 2.448928 3.257873 1.536298 17 H 3.082768 3.907033 2.592035 3.136370 2.143264 18 H 3.897179 4.896671 3.445146 4.183434 2.237882 19 O 3.753819 4.555369 4.153699 5.187155 3.459120 20 O 4.100933 5.137343 3.754401 4.590424 2.422635 21 C 4.709232 5.640459 4.693010 5.612650 3.596287 22 H 5.430111 6.382332 5.412494 6.351783 4.191673 23 H 5.380598 6.214952 5.546473 6.491681 4.585931 6 7 8 9 10 6 H 0.000000 7 C 3.716982 0.000000 8 H 4.825731 1.111342 0.000000 9 C 2.191356 2.532663 3.482228 0.000000 10 H 2.451377 3.467849 4.347597 1.086178 0.000000 11 C 3.505691 1.564454 2.175943 1.541956 2.300460 12 H 4.290424 2.262364 2.491635 2.263910 2.606299 13 C 3.531202 1.538511 2.227215 2.935924 4.013303 14 H 4.118125 2.149996 2.575753 3.904115 4.949330 15 H 4.303034 2.225996 2.573624 3.473162 4.549665 16 C 2.229076 2.532910 3.529401 2.505914 3.461111 17 H 2.575016 3.175643 4.099448 3.462700 4.331983 18 H 2.584919 3.393746 4.322536 2.934086 3.806542 19 O 4.333392 2.416075 2.709509 2.390662 3.135709 20 O 2.803740 3.333336 4.181033 1.517509 2.059244 21 C 4.127518 3.631395 4.169958 2.334135 2.723888 22 H 4.667184 4.235991 4.725384 3.222851 3.722069 23 H 5.171606 4.179533 4.473000 3.239620 3.527541 11 12 13 14 15 11 C 0.000000 12 H 1.100476 0.000000 13 C 2.521755 3.510922 0.000000 14 H 3.476921 4.368364 1.116506 0.000000 15 H 2.907979 3.862459 1.086658 1.737390 0.000000 16 C 2.968155 4.034448 1.553855 2.133602 2.240033 17 H 3.922174 4.937653 2.135304 2.124405 2.889245 18 H 3.554852 4.645284 2.243363 2.858776 2.476701 19 O 1.473970 2.042961 2.769263 3.817247 2.570342 20 O 2.344759 3.157941 3.178372 4.250576 3.286918 21 C 2.385050 2.886932 3.727574 4.842118 3.547284 22 H 3.280624 3.908995 3.942877 5.005439 3.488340 23 H 2.910946 3.109283 4.423193 5.510476 4.091098 16 17 18 19 20 16 C 0.000000 17 H 1.124350 0.000000 18 H 1.083859 1.727233 0.000000 19 O 3.374327 4.438349 3.583040 0.000000 20 O 2.653066 3.733196 2.493176 2.190016 0.000000 21 C 3.719010 4.842125 3.588520 1.557670 1.396807 22 H 3.927638 5.006132 3.512097 2.149046 1.915637 23 H 4.668576 5.790020 4.557282 1.811958 2.474565 21 22 23 21 C 0.000000 22 H 1.164889 0.000000 23 H 1.077923 1.513771 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 -2.030519 -0.783301 -0.626258 2 1 0 -2.780008 -1.482247 -0.942693 3 6 0 -2.071253 0.558786 -0.762812 4 1 0 -2.857511 1.135203 -1.209474 5 6 0 -0.848982 1.284423 -0.188858 6 1 0 -0.897987 2.383004 -0.360761 7 6 0 -0.763665 -1.308779 0.049911 8 1 0 -0.723499 -2.418796 0.086394 9 6 0 0.428609 0.719970 -0.886595 10 1 0 0.705689 1.224072 -1.807948 11 6 0 0.472758 -0.817158 -0.772940 12 1 0 0.671272 -1.379668 -1.697722 13 6 0 -0.725460 -0.649843 1.439644 14 1 0 -1.672531 -0.928888 1.960965 15 1 0 0.057205 -1.016529 2.098281 16 6 0 -0.789321 0.896072 1.296347 17 1 0 -1.783770 1.180750 1.737019 18 1 0 -0.086097 1.448732 1.908551 19 8 0 1.643186 -1.099645 0.077287 20 8 0 1.552411 1.088451 0.064258 21 6 0 2.560467 0.141734 -0.132265 22 1 0 3.069633 0.277235 0.906655 23 1 0 3.337027 -0.584733 -0.308669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0874033 1.1499264 1.0440568 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 387.8544912473 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000344 -0.002144 -0.005938 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.264510828185E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 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 0.012772955 0.003777883 -0.006548495 2 1 -0.001872965 0.000256754 0.000440521 3 6 0.003162819 -0.014528947 -0.003960073 4 1 -0.000603737 0.001407508 0.000460601 5 6 -0.001571175 0.000674833 -0.014687004 6 1 -0.001057465 -0.002931959 0.003748233 7 6 -0.002607998 0.000271102 -0.012824477 8 1 0.000975747 0.002100303 0.004283474 9 6 0.022442892 -0.000507976 0.020883986 10 1 -0.008696570 0.000823459 -0.006187943 11 6 0.006471342 -0.018649172 0.013569759 12 1 -0.003249603 0.005101670 0.000567395 13 6 -0.008861393 0.011852040 0.013098928 14 1 -0.000140860 -0.005123205 0.000581293 15 1 0.007500469 -0.003740505 -0.007565213 16 6 -0.018069525 0.006972450 0.018073579 17 1 0.005186807 0.000698792 -0.001099270 18 1 0.007563434 -0.006140313 -0.008057444 19 8 -0.007965965 0.014408761 -0.011893670 20 8 -0.001161567 0.016100271 -0.055260745 21 6 -0.016271574 -0.041810473 0.109897562 22 1 -0.003303168 0.005355930 0.000771002 23 1 0.009357097 0.023630792 -0.058291998 ------------------------------------------------------------------- Cartesian Forces: Max 0.109897562 RMS 0.019375183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053404644 RMS 0.007140615 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 10 11 DE= -3.54D-02 DEPred=-4.03D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-01 DXNew= 4.2426D+00 2.9551D+00 Trust test= 8.78D-01 RLast= 9.85D-01 DXMaxT set to 2.96D+00 ITU= 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00696 0.00911 0.01204 0.01491 Eigenvalues --- 0.01759 0.02061 0.02807 0.03312 0.04050 Eigenvalues --- 0.04163 0.04685 0.04836 0.05188 0.05378 Eigenvalues --- 0.05491 0.05782 0.05844 0.05986 0.07086 Eigenvalues --- 0.07433 0.07889 0.08270 0.08434 0.09272 Eigenvalues --- 0.09330 0.09502 0.09916 0.11120 0.11216 Eigenvalues --- 0.11649 0.12329 0.13039 0.15843 0.15995 Eigenvalues --- 0.16007 0.17616 0.18614 0.20301 0.22274 Eigenvalues --- 0.23868 0.24210 0.25768 0.26204 0.36646 Eigenvalues --- 0.37109 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37243 0.37360 0.37574 0.38212 Eigenvalues --- 0.40011 0.44732 0.47460 0.50985 0.53735 Eigenvalues --- 0.76427 0.97322 1.40475 RFO step: Lambda=-1.88990794D-02 EMin= 8.28649369D-04 Quartic linear search produced a step of 0.41860. Iteration 1 RMS(Cart)= 0.04413070 RMS(Int)= 0.02118648 Iteration 2 RMS(Cart)= 0.00338901 RMS(Int)= 0.00560527 Iteration 3 RMS(Cart)= 0.00082882 RMS(Int)= 0.00249258 Iteration 4 RMS(Cart)= 0.00008082 RMS(Int)= 0.00249112 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00249112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02685 0.00184 -0.00564 0.00671 0.00107 2.02792 R2 2.55043 -0.00816 0.01465 -0.03888 -0.02594 2.52450 R3 2.88964 -0.00627 0.01332 -0.04111 -0.02906 2.86058 R4 2.02648 0.00149 -0.00698 0.00623 -0.00074 2.02573 R5 2.89684 -0.00689 0.01702 -0.04749 -0.03059 2.86625 R6 2.10332 -0.00341 -0.01311 -0.00611 -0.01922 2.08410 R7 2.95045 -0.00910 0.01235 -0.03805 -0.02490 2.92554 R8 2.90318 0.00622 -0.00152 0.00982 0.00834 2.91153 R9 2.10013 -0.00234 -0.01107 -0.00386 -0.01493 2.08520 R10 2.95639 -0.00835 0.01650 -0.03666 -0.01982 2.93657 R11 2.90736 0.00497 -0.00067 0.00682 0.00617 2.91354 R12 2.05258 0.00399 -0.00823 0.01213 0.00390 2.05648 R13 2.91387 -0.00099 -0.00675 -0.05669 -0.06481 2.84906 R14 2.86768 -0.01741 -0.00293 -0.03775 -0.04137 2.82631 R15 2.07960 -0.00061 0.00137 -0.00460 -0.00323 2.07637 R16 2.78540 -0.01272 0.01135 -0.04019 -0.02955 2.75585 R17 2.10989 -0.00012 -0.05724 0.01754 -0.03970 2.07019 R18 2.05349 0.00504 0.00572 0.01018 0.01590 2.06939 R19 2.93636 0.00091 -0.01483 -0.05194 -0.06669 2.86967 R20 2.12471 -0.00243 -0.07132 0.01515 -0.05617 2.06855 R21 2.04820 0.00552 0.00567 0.01140 0.01707 2.06526 R22 2.94357 -0.00304 0.00571 -0.00784 0.00015 2.94372 R23 2.63958 -0.01140 0.00493 -0.01452 -0.00745 2.63214 R24 2.20132 -0.00367 0.00868 -0.01225 -0.00357 2.19775 R25 2.03698 0.00659 -0.00584 0.01392 0.00808 2.04505 A1 2.21065 -0.00105 -0.00829 0.00105 -0.00706 2.20359 A2 2.07767 -0.00029 -0.00158 0.00511 0.00372 2.08139 A3 1.99486 0.00134 0.01012 -0.00613 0.00318 1.99804 A4 2.21278 -0.00139 -0.00768 0.00117 -0.00679 2.20599 A5 1.99190 0.00267 0.00639 -0.00071 0.00598 1.99788 A6 2.07844 -0.00128 0.00131 -0.00052 0.00050 2.07894 A7 1.95442 0.00190 0.02298 0.00016 0.02297 1.97739 A8 1.89019 -0.00370 -0.02439 -0.01120 -0.03612 1.85407 A9 1.84758 0.00065 -0.00939 0.01590 0.00672 1.85430 A10 1.90058 0.00018 0.01757 -0.00457 0.01353 1.91412 A11 1.98288 -0.00125 0.00044 -0.01601 -0.01627 1.96661 A12 1.88480 0.00208 -0.00923 0.01663 0.00711 1.89190 A13 1.96892 0.00155 0.01869 -0.00069 0.01806 1.98698 A14 1.89041 -0.00413 -0.01862 -0.01933 -0.03794 1.85247 A15 1.84712 0.00155 -0.00896 0.02150 0.01280 1.85992 A16 1.87819 0.00137 0.01187 0.00617 0.01849 1.89668 A17 1.97930 -0.00154 -0.00132 -0.01569 -0.01777 1.96153 A18 1.89746 0.00099 -0.00305 0.00767 0.00433 1.90180 A19 2.00428 0.00138 -0.00325 0.00301 -0.00851 1.99577 A20 1.92931 -0.00019 0.02244 -0.01030 0.01179 1.94110 A21 1.81129 0.00128 0.01189 0.00853 0.02004 1.83133 A22 2.11516 -0.00348 -0.05775 -0.02704 -0.08530 2.02986 A23 1.80277 0.00210 0.04247 0.03335 0.07876 1.88153 A24 1.74637 -0.00016 0.00538 0.00562 0.00875 1.75511 A25 1.90647 0.00162 0.00191 0.00618 0.00763 1.91409 A26 2.00858 -0.00043 -0.02874 -0.00967 -0.04231 1.96627 A27 1.83791 0.00316 0.00620 0.03422 0.04000 1.87792 A28 2.04067 -0.00359 -0.01987 -0.02213 -0.04563 1.99504 A29 1.82999 0.00048 0.01683 0.00015 0.01478 1.84477 A30 1.81680 -0.00048 0.03851 -0.00116 0.04026 1.85707 A31 1.86885 0.00156 -0.00759 0.02887 0.01805 1.88690 A32 2.00519 -0.00305 -0.04012 -0.03465 -0.07850 1.92669 A33 1.91961 -0.00133 0.01400 -0.00736 0.00668 1.92629 A34 1.81688 0.00093 0.02226 0.01822 0.04235 1.85923 A35 1.83056 0.00203 0.04158 0.02182 0.06250 1.89306 A36 2.00558 0.00067 -0.01615 -0.01507 -0.03713 1.96845 A37 1.92010 -0.00151 0.01722 -0.00997 0.00609 1.92619 A38 1.85516 0.00227 -0.00816 0.03684 0.02544 1.88060 A39 2.02902 -0.00349 -0.03862 -0.04147 -0.08476 1.94426 A40 1.82565 0.00186 0.04306 0.02451 0.06648 1.89213 A41 2.01367 0.00087 -0.02116 -0.01452 -0.04234 1.97134 A42 1.79607 0.00112 0.02416 0.02155 0.04856 1.84463 A43 1.81035 0.00449 -0.00572 0.02063 0.01730 1.82766 A44 1.85638 0.00900 0.01283 0.00807 0.02401 1.88039 A45 1.66718 0.00224 0.02473 -0.01887 -0.00308 1.66410 A46 1.80299 0.00320 -0.01365 0.00397 -0.00937 1.79363 A47 1.47983 0.01000 -0.02324 0.03138 -0.01241 1.46742 A48 1.68215 0.01677 0.01096 0.00247 0.01588 1.69803 A49 3.11829 -0.05340 -0.00853 -0.06867 -0.07388 3.04441 A50 1.48013 0.03068 -0.00301 0.06014 0.05981 1.53994 D1 -0.00149 0.00009 -0.00225 -0.00033 -0.00267 -0.00416 D2 3.12753 -0.00021 -0.01419 -0.00556 -0.01974 3.10779 D3 3.13606 0.00078 0.01194 0.00898 0.02085 -3.12627 D4 -0.01810 0.00047 0.00001 0.00375 0.00378 -0.01433 D5 0.06577 0.00032 -0.00062 -0.00088 -0.00161 0.06416 D6 2.14288 0.00023 0.01368 -0.00646 0.00679 2.14967 D7 -2.10813 0.00018 -0.00460 0.00409 -0.00006 -2.10818 D8 -3.07211 -0.00030 -0.01346 -0.00942 -0.02332 -3.09543 D9 -0.99501 -0.00039 0.00084 -0.01500 -0.01492 -1.00993 D10 1.03717 -0.00045 -0.01744 -0.00445 -0.02177 1.01541 D11 3.09704 -0.00010 0.01034 0.00494 0.01522 3.11226 D12 1.00113 0.00094 -0.01034 0.01788 0.00857 1.00970 D13 -1.01653 -0.00003 0.01872 -0.00402 0.01404 -1.00249 D14 -0.05607 -0.00038 -0.00050 0.00015 -0.00058 -0.05665 D15 -2.15198 0.00065 -0.02118 0.01309 -0.00723 -2.15921 D16 2.11354 -0.00032 0.00787 -0.00880 -0.00175 2.11179 D17 1.54016 -0.00444 -0.06775 -0.06832 -0.13799 1.40217 D18 -0.92984 -0.00020 0.00598 -0.01562 -0.01058 -0.94042 D19 -2.78855 -0.00054 -0.01244 -0.02214 -0.03467 -2.82322 D20 -0.58909 -0.00461 -0.09211 -0.05892 -0.15174 -0.74084 D21 -3.05909 -0.00037 -0.01838 -0.00623 -0.02434 -3.08342 D22 1.36539 -0.00071 -0.03680 -0.01275 -0.04843 1.31696 D23 -2.74976 -0.00450 -0.09785 -0.04694 -0.14474 -2.89450 D24 1.06343 -0.00026 -0.02412 0.00575 -0.01733 1.04610 D25 -0.79528 -0.00060 -0.04254 -0.00077 -0.04142 -0.83670 D26 0.98836 -0.00206 -0.01369 0.00444 -0.00919 0.97918 D27 -0.97872 -0.00469 -0.06673 -0.03844 -0.10506 -1.08378 D28 -2.96502 -0.00571 -0.06953 -0.06746 -0.13449 -3.09951 D29 3.14011 0.00001 0.00886 0.00589 0.01417 -3.12890 D30 1.17303 -0.00262 -0.04419 -0.03699 -0.08170 1.09132 D31 -0.81328 -0.00364 -0.04698 -0.06601 -0.11113 -0.92441 D32 -1.03297 0.00090 0.02493 0.00157 0.02578 -1.00719 D33 -3.00005 -0.00173 -0.02812 -0.04132 -0.07010 -3.07015 D34 1.29683 -0.00275 -0.03091 -0.07033 -0.09953 1.19730 D35 0.97586 -0.00079 -0.00266 0.01661 0.01494 0.99080 D36 -1.36026 0.00321 0.05738 0.05155 0.10778 -1.25248 D37 2.93311 0.00201 0.02017 0.03618 0.05621 2.98932 D38 3.10941 -0.00053 0.01636 0.00814 0.02503 3.13444 D39 0.77330 0.00347 0.07640 0.04309 0.11787 0.89117 D40 -1.21652 0.00227 0.03919 0.02771 0.06630 -1.15023 D41 -1.02349 -0.00096 0.02017 -0.00254 0.01743 -1.00606 D42 2.92358 0.00304 0.08021 0.03241 0.11027 3.03385 D43 0.93376 0.00184 0.04299 0.01704 0.05870 0.99246 D44 1.00821 0.00506 0.06393 0.04675 0.11043 1.11864 D45 3.01627 0.00554 0.06294 0.06892 0.12973 -3.13719 D46 -0.97153 0.00252 0.01308 0.00951 0.02228 -0.94925 D47 -1.15922 0.00298 0.04755 0.04222 0.08994 -1.06928 D48 0.84884 0.00346 0.04657 0.06438 0.10924 0.95808 D49 -3.13896 0.00043 -0.00329 0.00498 0.00179 -3.13717 D50 3.03561 0.00154 0.03553 0.03912 0.07503 3.11064 D51 -1.23952 0.00202 0.03454 0.06129 0.09433 -1.14518 D52 1.05587 -0.00100 -0.01532 0.00188 -0.01312 1.04275 D53 -0.03108 0.00068 -0.00073 -0.00156 -0.00218 -0.03327 D54 2.28846 -0.00171 -0.06570 -0.03047 -0.09442 2.19405 D55 -1.99354 -0.00386 -0.01637 -0.04343 -0.05939 -2.05293 D56 -2.45173 0.00296 0.05530 0.04108 0.09273 -2.35899 D57 -0.13218 0.00056 -0.00966 0.01218 0.00050 -0.13168 D58 1.86901 -0.00159 0.03967 -0.00078 0.03553 1.90453 D59 1.87051 0.00198 0.02098 0.00725 0.02829 1.89880 D60 -2.09313 -0.00042 -0.04398 -0.02166 -0.06394 -2.15707 D61 -0.09194 -0.00257 0.00535 -0.03461 -0.02891 -0.12086 D62 2.67281 -0.00423 -0.00406 0.01921 0.01714 2.68995 D63 -1.51331 -0.00128 0.01196 0.04013 0.05392 -1.45939 D64 0.67909 -0.00436 -0.03296 0.02571 -0.00520 0.67389 D65 -2.45381 0.00726 0.00954 0.01338 0.02063 -2.43318 D66 -0.44308 0.01061 0.02083 0.03479 0.05412 -0.38896 D67 1.70953 0.00652 0.02196 0.00911 0.02907 1.73861 D68 -0.01503 -0.00052 0.00025 -0.00879 -0.00869 -0.02372 D69 1.97104 0.00237 0.01705 0.04185 0.06112 2.03215 D70 -2.35260 0.00529 0.06363 0.07608 0.13964 -2.21296 D71 -2.01925 -0.00278 -0.01614 -0.05030 -0.06860 -2.08785 D72 -0.03319 0.00012 0.00065 0.00034 0.00121 -0.03197 D73 1.92637 0.00303 0.04723 0.03458 0.07973 2.00610 D74 2.28015 -0.00550 -0.06101 -0.07848 -0.13982 2.14032 D75 -2.01697 -0.00260 -0.04421 -0.02783 -0.07001 -2.08698 D76 -0.05742 0.00031 0.00237 0.00640 0.00851 -0.04891 D77 0.84105 -0.01528 -0.04112 -0.03175 -0.07218 0.76887 D78 2.54987 0.00308 -0.02457 -0.03344 -0.05773 2.49213 D79 -2.27777 0.03692 -0.03254 0.03610 0.00218 -2.27559 D80 -0.92808 0.01103 0.03647 0.01248 0.04941 -0.87867 D81 -2.74478 0.00533 0.04625 0.01078 0.05735 -2.68744 D82 0.87608 0.00145 -0.15222 -0.14223 -0.29242 0.58366 Item Value Threshold Converged? Maximum Force 0.053405 0.000450 NO RMS Force 0.007141 0.000300 NO Maximum Displacement 0.219584 0.001800 NO RMS Displacement 0.044487 0.001200 NO Predicted change in Energy=-1.727655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.012497 -1.111245 -0.050154 2 1 0 -7.081992 -1.192440 -0.084658 3 6 0 -5.303336 0.018809 -0.118808 4 1 0 -5.696066 1.010897 -0.221996 5 6 0 -3.803556 -0.172288 0.002378 6 1 0 -3.235386 0.768788 -0.086243 7 6 0 -5.180392 -2.364866 0.115636 8 1 0 -5.772976 -3.295640 0.124860 9 6 0 -3.396566 -1.136170 -1.138674 10 1 0 -3.292073 -0.660578 -2.111896 11 6 0 -4.211541 -2.403946 -1.098701 12 1 0 -4.723527 -2.642409 -2.041194 13 6 0 -4.358355 -2.179290 1.406720 14 1 0 -5.056047 -2.121690 2.249346 15 1 0 -3.725717 -3.055081 1.585440 16 6 0 -3.567181 -0.884441 1.348024 17 1 0 -3.926502 -0.223398 2.143083 18 1 0 -2.501115 -1.027288 1.541692 19 8 0 -3.255618 -3.480327 -0.865564 20 8 0 -2.054016 -1.660650 -0.739488 21 6 0 -1.888438 -2.905504 -1.341984 22 1 0 -1.140647 -3.345882 -0.567745 23 1 0 -1.815940 -3.835407 -1.890776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073127 0.000000 3 C 1.335906 2.152187 0.000000 4 H 2.152474 2.606597 1.071971 0.000000 5 C 2.400796 3.434593 1.516755 2.243182 0.000000 6 H 3.353829 4.317730 2.199987 2.476285 1.102858 7 C 1.513754 2.242940 2.398330 3.431572 2.591506 8 H 2.204446 2.486136 3.356414 4.321167 3.694448 9 C 2.833477 3.833598 2.451504 3.276872 1.548131 10 H 3.443049 4.330826 2.911897 3.484929 2.229394 11 C 2.452340 3.276510 2.832304 3.825385 2.521730 12 H 2.823145 3.390103 3.333741 4.195468 3.335271 13 C 2.449364 3.258263 2.837580 3.823541 2.511580 14 H 2.687656 3.227311 3.201725 4.041071 3.227657 15 H 3.418045 4.186077 3.852550 4.866341 3.289778 16 C 2.825935 3.808062 2.445749 3.254138 1.540713 17 H 3.154352 3.982335 2.659039 3.201318 2.144842 18 H 3.856271 4.863818 3.421114 4.180012 2.190174 19 O 3.725296 4.526077 4.122469 5.151801 3.463623 20 O 4.055440 5.092009 3.709973 4.546370 2.413809 21 C 4.679322 5.611457 4.659323 5.575894 3.597979 22 H 5.384833 6.338001 5.371282 6.312915 4.181844 23 H 5.331045 6.162681 5.491519 6.428597 4.577455 6 7 8 9 10 6 H 0.000000 7 C 3.693723 0.000000 8 H 4.796197 1.103441 0.000000 9 C 2.182305 2.503003 3.450674 0.000000 10 H 2.479832 3.381161 4.254587 1.088241 0.000000 11 C 3.470474 1.553968 2.174926 1.507659 2.216149 12 H 4.203886 2.222087 2.493962 2.200937 2.445754 13 C 3.490152 1.541778 2.211460 2.914132 3.977952 14 H 4.138194 2.151120 2.530926 3.899206 4.926144 15 H 4.202014 2.180092 2.526348 3.348336 4.426284 16 C 2.213680 2.512546 3.489347 2.505223 3.478052 17 H 2.536133 3.204477 4.113559 3.447306 4.324173 18 H 2.532828 3.316817 4.225862 2.828082 3.756168 19 O 4.320038 2.431412 2.711483 2.364218 3.083125 20 O 2.779304 3.316834 4.153427 1.495616 2.101531 21 C 4.109936 3.640592 4.170548 2.333737 2.757290 22 H 4.642229 4.212949 4.684090 3.209043 3.771458 23 H 5.144879 4.184223 4.473508 3.217129 3.508191 11 12 13 14 15 11 C 0.000000 12 H 1.098766 0.000000 13 C 2.519754 3.497991 0.000000 14 H 3.464431 4.334796 1.095496 0.000000 15 H 2.804393 3.783966 1.095072 1.755496 0.000000 16 C 2.951365 3.989283 1.518563 2.135390 2.189332 17 H 3.917296 4.898473 2.134067 2.211488 2.893045 18 H 3.434009 4.514953 2.189673 2.868130 2.369284 19 O 1.458335 2.058876 2.841127 3.845791 2.531650 20 O 2.310073 3.128031 3.191422 4.261207 3.185014 21 C 2.389049 2.931867 3.766066 4.852398 3.459448 22 H 3.255695 3.937379 3.951341 4.976445 3.376886 23 H 2.900926 3.146416 4.481080 5.529533 4.042306 16 17 18 19 20 16 C 0.000000 17 H 1.094628 0.000000 18 H 1.092890 1.743456 0.000000 19 O 3.425736 4.484377 3.518744 0.000000 20 O 2.692559 3.725737 2.409321 2.184255 0.000000 21 C 3.760188 4.846967 3.495519 1.557748 1.392867 22 H 3.951826 4.985929 3.417085 2.140064 1.924513 23 H 4.718566 5.811463 4.487408 1.802724 2.472188 21 22 23 21 C 0.000000 22 H 1.163001 0.000000 23 H 1.082196 1.563991 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 -1.985730 -0.799171 -0.643209 2 1 0 -2.728661 -1.503503 -0.965038 3 6 0 -2.027366 0.525426 -0.811596 4 1 0 -2.806037 1.080892 -1.295591 5 6 0 -0.852860 1.272560 -0.209209 6 1 0 -0.891725 2.360660 -0.384772 7 6 0 -0.764777 -1.299047 0.098982 8 1 0 -0.717926 -2.397572 0.191879 9 6 0 0.418390 0.683522 -0.867742 10 1 0 0.632929 1.076294 -1.859695 11 6 0 0.465398 -0.815987 -0.718414 12 1 0 0.585386 -1.361217 -1.664782 13 6 0 -0.764063 -0.593266 1.469731 14 1 0 -1.652847 -0.919182 2.021051 15 1 0 0.102168 -0.908624 2.060813 16 6 0 -0.835751 0.912776 1.288810 17 1 0 -1.772563 1.269591 1.728440 18 1 0 -0.040115 1.443820 1.817360 19 8 0 1.658043 -1.096545 0.072550 20 8 0 1.541125 1.084263 0.035443 21 6 0 2.565803 0.154191 -0.122924 22 1 0 3.049392 0.287302 0.926359 23 1 0 3.332383 -0.576213 -0.346561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1041452 1.1563311 1.0574585 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 389.4648567596 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.012255 0.002370 -0.001451 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.177235031754E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9995 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 -0.005607948 -0.004591817 -0.001430459 2 1 -0.003099436 -0.000286315 -0.000369321 3 6 0.002420111 0.006485266 -0.001978034 4 1 -0.001123479 0.003198101 -0.000374133 5 6 0.000397843 0.002669171 -0.009430084 6 1 0.000842306 0.002158553 0.002344885 7 6 -0.002528276 -0.003634203 -0.007237318 8 1 -0.001842706 -0.001145886 0.002982082 9 6 0.027845041 0.014049209 0.008373135 10 1 -0.000394791 0.003538550 -0.005053793 11 6 -0.007942820 -0.033096470 0.006610885 12 1 -0.002848928 -0.001567115 -0.002611115 13 6 -0.008587086 -0.010058466 0.004110564 14 1 -0.004247641 -0.003132446 0.006714405 15 1 0.004997525 -0.003668945 -0.002031197 16 6 0.004557675 0.012633611 0.005117401 17 1 0.000157669 0.006313944 0.007231178 18 1 0.006174918 -0.003290956 -0.002270691 19 8 -0.008369007 0.006400227 -0.006817190 20 8 0.010734890 0.020901219 -0.050692400 21 6 -0.019824866 -0.048700622 0.104482079 22 1 -0.003245804 0.007186864 -0.002578356 23 1 0.011534810 0.027638526 -0.055092523 ------------------------------------------------------------------- Cartesian Forces: Max 0.104482079 RMS 0.018744213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038129871 RMS 0.006145261 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 11 12 DE= -1.51D-02 DEPred=-1.73D-02 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 4.9698D+00 2.1883D+00 Trust test= 8.73D-01 RLast= 7.29D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.00895 0.00912 0.01219 0.01487 Eigenvalues --- 0.01752 0.02314 0.02945 0.03556 0.04119 Eigenvalues --- 0.04322 0.04670 0.04814 0.05216 0.05407 Eigenvalues --- 0.05492 0.05528 0.05652 0.05912 0.06801 Eigenvalues --- 0.07461 0.07757 0.08195 0.08521 0.08929 Eigenvalues --- 0.09121 0.09344 0.09894 0.10840 0.11518 Eigenvalues --- 0.11601 0.12457 0.13444 0.15833 0.15967 Eigenvalues --- 0.16146 0.17721 0.18758 0.20008 0.22339 Eigenvalues --- 0.22995 0.24185 0.26076 0.29867 0.35323 Eigenvalues --- 0.36601 0.37174 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37501 0.37603 0.37668 Eigenvalues --- 0.39619 0.40401 0.44697 0.47373 0.52914 Eigenvalues --- 0.59179 0.76534 1.40520 RFO step: Lambda=-1.70450197D-02 EMin= 6.96580475D-03 Quartic linear search produced a step of 0.19487. Iteration 1 RMS(Cart)= 0.03200128 RMS(Int)= 0.00283513 Iteration 2 RMS(Cart)= 0.00136949 RMS(Int)= 0.00062672 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00062667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 0.00312 0.00021 0.00757 0.00778 2.03570 R2 2.52450 0.01428 -0.00505 0.01153 0.00613 2.53063 R3 2.86058 0.00661 -0.00566 0.01646 0.01053 2.87111 R4 2.02573 0.00341 -0.00014 0.00852 0.00837 2.03410 R5 2.86625 0.00629 -0.00596 0.01444 0.00846 2.87471 R6 2.08410 0.00209 -0.00375 0.00326 -0.00049 2.08361 R7 2.92554 0.00293 -0.00485 0.01432 0.00960 2.93514 R8 2.91153 0.01041 0.00163 0.01877 0.02049 2.93202 R9 2.08520 0.00198 -0.00291 0.00276 -0.00015 2.08505 R10 2.93657 0.00245 -0.00386 0.01013 0.00631 2.94288 R11 2.91354 0.00880 0.00120 0.01494 0.01612 2.92966 R12 2.05648 0.00603 0.00076 0.01354 0.01430 2.07078 R13 2.84906 0.02455 -0.01263 0.11662 0.10398 2.95304 R14 2.82631 -0.01095 -0.00806 -0.03253 -0.04056 2.78574 R15 2.07637 0.00391 -0.00063 0.00674 0.00611 2.08248 R16 2.75585 -0.00878 -0.00576 -0.03164 -0.03748 2.71837 R17 2.07019 0.00771 -0.00774 0.00996 0.00222 2.07241 R18 2.06939 0.00549 0.00310 0.01461 0.01770 2.08709 R19 2.86967 0.02130 -0.01300 0.05268 0.03978 2.90945 R20 2.06855 0.00901 -0.01095 0.01007 -0.00087 2.06767 R21 2.06526 0.00605 0.00333 0.01637 0.01969 2.08496 R22 2.94372 0.00621 0.00003 0.01167 0.01199 2.95571 R23 2.63214 -0.00333 -0.00145 0.00187 0.00043 2.63256 R24 2.19775 -0.00652 -0.00070 -0.01741 -0.01810 2.17965 R25 2.04505 0.00496 0.00157 0.00599 0.00757 2.05262 A1 2.20359 -0.00037 -0.00138 -0.00596 -0.00725 2.19634 A2 2.08139 -0.00041 0.00073 -0.00022 0.00059 2.08198 A3 1.99804 0.00078 0.00062 0.00606 0.00641 2.00446 A4 2.20599 -0.00053 -0.00132 -0.00520 -0.00655 2.19944 A5 1.99788 0.00129 0.00117 0.00644 0.00758 2.00546 A6 2.07894 -0.00077 0.00010 -0.00144 -0.00137 2.07757 A7 1.97739 0.00108 0.00448 0.00952 0.01391 1.99130 A8 1.85407 -0.00099 -0.00704 -0.00375 -0.01097 1.84310 A9 1.85430 0.00001 0.00131 0.00161 0.00326 1.85756 A10 1.91412 -0.00003 0.00264 0.00815 0.01091 1.92503 A11 1.96661 -0.00116 -0.00317 -0.02646 -0.02997 1.93664 A12 1.89190 0.00112 0.00139 0.01227 0.01398 1.90589 A13 1.98698 0.00099 0.00352 0.00748 0.01105 1.99803 A14 1.85247 -0.00163 -0.00739 -0.00809 -0.01554 1.83693 A15 1.85992 0.00058 0.00250 0.00508 0.00781 1.86774 A16 1.89668 0.00087 0.00360 0.01068 0.01442 1.91109 A17 1.96153 -0.00134 -0.00346 -0.02395 -0.02770 1.93382 A18 1.90180 0.00050 0.00084 0.00979 0.01083 1.91262 A19 1.99577 -0.00024 -0.00166 -0.00117 -0.00629 1.98948 A20 1.94110 -0.00145 0.00230 -0.01676 -0.01455 1.92655 A21 1.83133 0.00305 0.00391 0.03223 0.03584 1.86718 A22 2.02986 0.00059 -0.01662 -0.02881 -0.04637 1.98348 A23 1.88153 0.00019 0.01535 0.03618 0.05163 1.93316 A24 1.75511 -0.00190 0.00170 -0.01163 -0.00978 1.74533 A25 1.91409 0.00093 0.00149 -0.00821 -0.00696 1.90713 A26 1.96627 -0.00060 -0.00825 -0.01369 -0.02360 1.94267 A27 1.87792 0.00459 0.00780 0.04650 0.05438 1.93230 A28 1.99504 -0.00090 -0.00889 -0.02069 -0.03056 1.96448 A29 1.84477 -0.00280 0.00288 -0.01430 -0.01193 1.83285 A30 1.85707 -0.00104 0.00785 0.01619 0.02438 1.88145 A31 1.88690 0.00072 0.00352 0.01065 0.01318 1.90009 A32 1.92669 -0.00106 -0.01530 -0.02746 -0.04440 1.88228 A33 1.92629 -0.00032 0.00130 -0.00065 0.00064 1.92693 A34 1.85923 -0.00010 0.00825 0.01691 0.02624 1.88547 A35 1.89306 0.00088 0.01218 0.02659 0.03837 1.93142 A36 1.96845 -0.00003 -0.00724 -0.02284 -0.03219 1.93625 A37 1.92619 -0.00077 0.00119 -0.00220 -0.00152 1.92467 A38 1.88060 0.00127 0.00496 0.01530 0.01927 1.89987 A39 1.94426 -0.00132 -0.01652 -0.03377 -0.05249 1.89177 A40 1.89213 0.00080 0.01296 0.02966 0.04209 1.93422 A41 1.97134 0.00014 -0.00825 -0.02555 -0.03666 1.93468 A42 1.84463 0.00006 0.00946 0.02170 0.03267 1.87730 A43 1.82766 0.00432 0.00337 0.01983 0.02250 1.85016 A44 1.88039 0.00692 0.00468 0.01541 0.01929 1.89968 A45 1.66410 0.00282 -0.00060 0.01374 0.01314 1.67724 A46 1.79363 0.00348 -0.00183 0.00719 0.00540 1.79902 A47 1.46742 -0.00625 -0.00242 -0.00933 -0.01187 1.45555 A48 1.69803 0.01167 0.00309 0.00236 0.00558 1.70361 A49 3.04441 -0.03813 -0.01440 -0.07031 -0.08525 2.95916 A50 1.53994 0.02603 0.01166 0.06580 0.07731 1.61725 D1 -0.00416 0.00018 -0.00052 0.00118 0.00064 -0.00352 D2 3.10779 -0.00015 -0.00385 -0.00709 -0.01102 3.09677 D3 -3.12627 0.00057 0.00406 0.00825 0.01235 -3.11392 D4 -0.01433 0.00023 0.00074 -0.00002 0.00070 -0.01363 D5 0.06416 -0.00055 -0.00031 -0.02114 -0.02154 0.04262 D6 2.14967 0.00001 0.00132 -0.00899 -0.00777 2.14190 D7 -2.10818 0.00008 -0.00001 0.00077 0.00082 -2.10736 D8 -3.09543 -0.00090 -0.00454 -0.02775 -0.03253 -3.12797 D9 -1.00993 -0.00035 -0.00291 -0.01559 -0.01876 -1.02869 D10 1.01541 -0.00028 -0.00424 -0.00584 -0.01017 1.00524 D11 3.11226 0.00085 0.00297 0.02972 0.03285 -3.13808 D12 1.00970 0.00091 0.00167 0.01652 0.01849 1.02819 D13 -1.00249 0.00008 0.00274 0.00353 0.00616 -0.99633 D14 -0.05665 0.00054 -0.00011 0.02202 0.02196 -0.03469 D15 -2.15921 0.00060 -0.00141 0.00881 0.00760 -2.15161 D16 2.11179 -0.00023 -0.00034 -0.00417 -0.00474 2.10705 D17 1.40217 -0.00083 -0.02689 -0.06205 -0.08919 1.31297 D18 -0.94042 0.00000 -0.00206 -0.00156 -0.00368 -0.94410 D19 -2.82322 0.00125 -0.00676 0.00266 -0.00388 -2.82710 D20 -0.74084 -0.00151 -0.02957 -0.07595 -0.10555 -0.84638 D21 -3.08342 -0.00068 -0.00474 -0.01546 -0.02003 -3.10345 D22 1.31696 0.00057 -0.00944 -0.01125 -0.02023 1.29673 D23 -2.89450 -0.00079 -0.02821 -0.05634 -0.08443 -2.97893 D24 1.04610 0.00005 -0.00338 0.00416 0.00109 1.04719 D25 -0.83670 0.00130 -0.00807 0.00837 0.00088 -0.83582 D26 0.97918 -0.00093 -0.00179 -0.00335 -0.00522 0.97396 D27 -1.08378 -0.00222 -0.02047 -0.04695 -0.06765 -1.15144 D28 -3.09951 -0.00232 -0.02621 -0.06374 -0.08896 3.09471 D29 -3.12890 -0.00032 0.00276 -0.00722 -0.00457 -3.13347 D30 1.09132 -0.00160 -0.01592 -0.05082 -0.06700 1.02432 D31 -0.92441 -0.00170 -0.02166 -0.06761 -0.08831 -1.01272 D32 -1.00719 -0.00032 0.00502 -0.00553 -0.00074 -1.00793 D33 -3.07015 -0.00160 -0.01366 -0.04913 -0.06317 -3.13332 D34 1.19730 -0.00171 -0.01940 -0.06592 -0.08448 1.11282 D35 0.99080 -0.00047 0.00291 0.00606 0.00899 0.99980 D36 -1.25248 0.00045 0.02100 0.05132 0.07188 -1.18060 D37 2.98932 -0.00083 0.01095 0.01000 0.02090 3.01021 D38 3.13444 0.00024 0.00488 0.01625 0.02105 -3.12769 D39 0.89117 0.00116 0.02297 0.06150 0.08394 0.97510 D40 -1.15023 -0.00012 0.01292 0.02019 0.03296 -1.11727 D41 -1.00606 -0.00054 0.00340 -0.00035 0.00284 -1.00322 D42 3.03385 0.00037 0.02149 0.04490 0.06572 3.09957 D43 0.99246 -0.00090 0.01144 0.00359 0.01474 1.00720 D44 1.11864 0.00266 0.02152 0.05303 0.07465 1.19329 D45 -3.13719 0.00237 0.02528 0.06441 0.08893 -3.04825 D46 -0.94925 0.00134 0.00434 0.01481 0.01905 -0.93020 D47 -1.06928 0.00187 0.01753 0.05566 0.07333 -0.99594 D48 0.95808 0.00158 0.02129 0.06704 0.08762 1.04570 D49 -3.13717 0.00055 0.00035 0.01744 0.01774 -3.11943 D50 3.11064 0.00129 0.01462 0.05093 0.06583 -3.10671 D51 -1.14518 0.00101 0.01838 0.06231 0.08011 -1.06507 D52 1.04275 -0.00002 -0.00256 0.01271 0.01023 1.05298 D53 -0.03327 0.00015 -0.00043 -0.00397 -0.00428 -0.03754 D54 2.19405 -0.00060 -0.01840 -0.04603 -0.06395 2.13010 D55 -2.05293 -0.00417 -0.01157 -0.04666 -0.05799 -2.11092 D56 -2.35899 0.00144 0.01807 0.04402 0.06116 -2.29784 D57 -0.13168 0.00069 0.00010 0.00197 0.00148 -0.13019 D58 1.90453 -0.00288 0.00692 0.00133 0.00744 1.91197 D59 1.89880 0.00216 0.00551 0.02091 0.02629 1.92510 D60 -2.15707 0.00142 -0.01246 -0.02114 -0.03338 -2.19044 D61 -0.12086 -0.00216 -0.00563 -0.02178 -0.02742 -0.14828 D62 2.68995 -0.00394 0.00334 -0.01015 -0.00752 2.68243 D63 -1.45939 -0.00246 0.01051 0.02489 0.03640 -1.42299 D64 0.67389 -0.00265 -0.00101 0.00179 0.00028 0.67417 D65 -2.43318 0.00600 0.00402 0.02834 0.03238 -2.40079 D66 -0.38896 0.00786 0.01055 0.03396 0.04455 -0.34442 D67 1.73861 0.00482 0.00567 0.01078 0.01511 1.75371 D68 -0.02372 -0.00039 -0.00169 -0.00751 -0.00915 -0.03287 D69 2.03215 0.00118 0.01191 0.02740 0.03989 2.07205 D70 -2.21296 0.00185 0.02721 0.05825 0.08502 -2.12794 D71 -2.08785 -0.00162 -0.01337 -0.03603 -0.04987 -2.13772 D72 -0.03197 -0.00004 0.00024 -0.00113 -0.00083 -0.03280 D73 2.00610 0.00063 0.01554 0.02973 0.04430 2.05040 D74 2.14032 -0.00204 -0.02725 -0.06061 -0.08749 2.05283 D75 -2.08698 -0.00047 -0.01364 -0.02571 -0.03845 -2.12543 D76 -0.04891 0.00020 0.00166 0.00515 0.00667 -0.04223 D77 0.76887 -0.00926 -0.01407 -0.02735 -0.04194 0.72693 D78 2.49213 0.00395 -0.01125 -0.02064 -0.03216 2.45997 D79 -2.27559 0.02895 0.00042 0.04425 0.04428 -2.23131 D80 -0.87867 0.00583 0.00963 0.00911 0.01890 -0.85976 D81 -2.68744 0.00037 0.01118 -0.00061 0.01056 -2.67688 D82 0.58366 0.00910 -0.05698 0.12606 0.06909 0.65275 Item Value Threshold Converged? Maximum Force 0.038130 0.000450 NO RMS Force 0.006145 0.000300 NO Maximum Displacement 0.143950 0.001800 NO RMS Displacement 0.032117 0.001200 NO Predicted change in Energy=-1.039694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.009068 -1.116951 -0.083685 2 1 0 -7.082288 -1.191149 -0.139798 3 6 0 -5.296535 0.014684 -0.154568 4 1 0 -5.694927 1.006704 -0.280346 5 6 0 -3.795065 -0.162073 0.014211 6 1 0 -3.221934 0.778128 -0.042942 7 6 0 -5.187339 -2.376196 0.134055 8 1 0 -5.779132 -3.306389 0.177969 9 6 0 -3.358180 -1.129154 -1.119959 10 1 0 -3.319699 -0.664362 -2.111567 11 6 0 -4.207594 -2.440043 -1.074758 12 1 0 -4.746553 -2.627244 -2.017563 13 6 0 -4.383749 -2.172589 1.444110 14 1 0 -5.081159 -2.165221 2.290427 15 1 0 -3.708592 -3.038224 1.565063 16 6 0 -3.586392 -0.856827 1.385745 17 1 0 -3.903678 -0.174199 2.179815 18 1 0 -2.507592 -1.045154 1.519981 19 8 0 -3.249890 -3.498749 -0.898056 20 8 0 -2.038145 -1.666340 -0.743047 21 6 0 -1.870665 -2.911636 -1.344624 22 1 0 -1.136166 -3.355888 -0.574213 23 1 0 -1.835141 -3.801173 -1.966951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077244 0.000000 3 C 1.339151 2.154800 0.000000 4 H 2.155753 2.602899 1.076401 0.000000 5 C 2.413128 3.447978 1.521230 2.249950 0.000000 6 H 3.370624 4.334716 2.213431 2.494855 1.102599 7 C 1.519325 2.251703 2.410713 3.445778 2.618231 8 H 2.216973 2.504682 3.372389 4.338192 3.721567 9 C 2.846264 3.851433 2.448993 3.275244 1.553208 10 H 3.398507 4.280474 2.863361 3.433299 2.235442 11 C 2.445017 3.270742 2.838702 3.837097 2.558355 12 H 2.759495 3.323256 3.279179 4.137984 3.333242 13 C 2.467831 3.279344 2.858866 3.847186 2.536402 14 H 2.756137 3.295349 3.282739 4.128764 3.293600 15 H 3.420796 4.207143 3.846939 4.869548 3.268771 16 C 2.845390 3.828882 2.461033 3.270248 1.551558 17 H 3.231854 4.064278 2.724899 3.264276 2.168360 18 H 3.851913 4.868677 3.421341 4.196474 2.169046 19 O 3.734866 4.537317 4.133491 5.163224 3.501836 20 O 4.062612 5.102264 3.713389 4.553165 2.433727 21 C 4.683722 5.618959 4.660062 5.577729 3.620752 22 H 5.385038 6.342805 5.370804 6.316713 4.197195 23 H 5.307863 6.138670 5.461388 6.392047 4.583597 6 7 8 9 10 6 H 0.000000 7 C 3.720740 0.000000 8 H 4.824037 1.103361 0.000000 9 C 2.194596 2.544305 3.505135 0.000000 10 H 2.523796 3.385450 4.274469 1.095810 0.000000 11 C 3.520340 1.557306 2.188517 1.562683 2.239726 12 H 4.221392 2.210605 2.519487 2.231042 2.428509 13 C 3.502552 1.550309 2.199024 2.952118 4.006219 14 H 4.191018 2.169268 2.500382 3.958891 4.973215 15 H 4.169779 2.161656 2.506606 3.313107 4.393639 16 C 2.201603 2.537369 3.502453 2.530769 3.512742 17 H 2.512440 3.268289 4.163571 3.478220 4.358584 18 H 2.505468 3.297500 4.197279 2.774858 3.740677 19 O 4.361614 2.465580 2.755339 2.382425 3.084028 20 O 2.804804 3.345239 4.187243 1.474152 2.125838 21 C 4.139404 3.670629 4.213102 2.332471 2.781751 22 H 4.660768 4.227699 4.703760 3.192731 3.791515 23 H 5.157035 4.204999 4.516697 3.190099 3.473386 11 12 13 14 15 11 C 0.000000 12 H 1.102000 0.000000 13 C 2.539144 3.510202 0.000000 14 H 3.487565 4.345596 1.096671 0.000000 15 H 2.752358 3.752529 1.104441 1.781074 0.000000 16 C 2.991076 4.007849 1.539615 2.182813 2.192163 17 H 3.977268 4.934152 2.182955 2.315786 2.935748 18 H 3.401233 4.475508 2.190167 2.910564 2.327393 19 O 1.438499 2.062236 2.920630 3.911300 2.547439 20 O 2.327049 3.143756 3.246814 4.325596 3.162251 21 C 2.399264 2.967231 3.826071 4.906934 3.443876 22 H 3.243915 3.955892 4.002577 5.018647 3.360772 23 H 2.877015 3.139585 4.558841 5.598057 4.070263 16 17 18 19 20 16 C 0.000000 17 H 1.094166 0.000000 18 H 1.103311 1.772850 0.000000 19 O 3.508380 4.577484 3.523924 0.000000 20 O 2.753930 3.774894 2.393230 2.202289 0.000000 21 C 3.823725 4.903914 3.477844 1.564093 1.393092 22 H 4.011277 5.036560 3.406750 2.143155 1.922665 23 H 4.793394 5.884680 4.495168 1.798753 2.469143 21 22 23 21 C 0.000000 22 H 1.153422 0.000000 23 H 1.086200 1.620669 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 -1.964556 -0.812970 -0.679570 2 1 0 -2.702083 -1.519552 -1.021987 3 6 0 -2.004208 0.512923 -0.863312 4 1 0 -2.775330 1.057504 -1.380459 5 6 0 -0.860425 1.283154 -0.220934 6 1 0 -0.908130 2.373536 -0.377503 7 6 0 -0.773824 -1.311087 0.121920 8 1 0 -0.739954 -2.405489 0.258088 9 6 0 0.437201 0.704962 -0.848879 10 1 0 0.621934 1.038505 -1.876216 11 6 0 0.480214 -0.847610 -0.676691 12 1 0 0.560206 -1.377654 -1.639530 13 6 0 -0.814303 -0.586837 1.492059 14 1 0 -1.681059 -0.947987 2.058621 15 1 0 0.098046 -0.864826 2.048951 16 6 0 -0.893341 0.937585 1.291293 17 1 0 -1.813287 1.339972 1.726015 18 1 0 -0.044322 1.442863 1.782371 19 8 0 1.682699 -1.106670 0.069094 20 8 0 1.552257 1.091480 0.034511 21 6 0 2.580481 0.162095 -0.105866 22 1 0 3.050480 0.295315 0.938996 23 1 0 3.330417 -0.563963 -0.406309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0615236 1.1425677 1.0432136 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 387.8619489626 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004473 0.005464 -0.000947 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.314133775328E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9992 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 -0.002062869 -0.004087295 0.000923141 2 1 -0.000690028 -0.000561642 -0.000616488 3 6 0.003312448 0.003700088 -0.000064538 4 1 0.000019495 0.000974942 -0.000521038 5 6 -0.002490718 -0.003909024 -0.005711991 6 1 -0.000452039 0.002104030 0.000173408 7 6 0.002451240 0.002335275 -0.004207151 8 1 -0.002254084 -0.000125912 0.000719215 9 6 0.002171703 -0.004123745 0.008043133 10 1 0.002546057 0.001221443 -0.000130187 11 6 0.000554320 -0.004363900 0.004494851 12 1 -0.000288783 -0.002148437 -0.001361170 13 6 -0.000593658 -0.002219728 -0.003260088 14 1 -0.000792890 -0.000715066 0.003542228 15 1 0.001847912 -0.000346116 0.001038552 16 6 0.002924104 0.000014945 -0.003588364 17 1 -0.000557227 0.002269583 0.004324860 18 1 0.001367325 -0.001459877 0.001277058 19 8 -0.005928242 0.004452014 -0.001058579 20 8 0.012057111 0.019947251 -0.047102257 21 6 -0.023299863 -0.050630567 0.097053155 22 1 -0.002354355 0.006090569 -0.003756805 23 1 0.012513039 0.031581170 -0.050210946 ------------------------------------------------------------------- Cartesian Forces: Max 0.097053155 RMS 0.016786741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039095791 RMS 0.005135162 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.37D-02 DEPred=-1.04D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 4.9698D+00 1.4555D+00 Trust test= 1.32D+00 RLast= 4.85D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.00899 0.01233 0.01483 0.01696 Eigenvalues --- 0.01744 0.03099 0.03656 0.03829 0.04184 Eigenvalues --- 0.04404 0.04815 0.05090 0.05110 0.05386 Eigenvalues --- 0.05521 0.05557 0.05881 0.06158 0.06688 Eigenvalues --- 0.07225 0.07592 0.08400 0.08627 0.08734 Eigenvalues --- 0.09007 0.09323 0.09999 0.10713 0.11499 Eigenvalues --- 0.11599 0.11858 0.13773 0.14242 0.15892 Eigenvalues --- 0.15980 0.16247 0.18870 0.20282 0.21556 Eigenvalues --- 0.22573 0.24179 0.24485 0.26163 0.34129 Eigenvalues --- 0.36733 0.37174 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37244 0.37400 0.37642 0.37995 Eigenvalues --- 0.39518 0.41329 0.44992 0.47703 0.53006 Eigenvalues --- 0.58143 0.76549 1.40892 RFO step: Lambda=-2.89171845D-02 EMin= 7.05206345D-03 Quartic linear search produced a step of 1.23399. Iteration 1 RMS(Cart)= 0.05330259 RMS(Int)= 0.01642993 Iteration 2 RMS(Cart)= 0.01754140 RMS(Int)= 0.00286053 Iteration 3 RMS(Cart)= 0.00115966 RMS(Int)= 0.00256522 Iteration 4 RMS(Cart)= 0.00000785 RMS(Int)= 0.00256521 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00256521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03570 0.00076 0.00960 0.00484 0.01444 2.05014 R2 2.53063 0.00494 0.00757 -0.00403 0.00287 2.53350 R3 2.87111 -0.00026 0.01299 0.00538 0.01790 2.88900 R4 2.03410 0.00095 0.01033 0.00746 0.01779 2.05189 R5 2.87471 -0.00068 0.01044 0.00334 0.01371 2.88842 R6 2.08361 0.00155 -0.00060 0.01659 0.01599 2.09960 R7 2.93514 -0.00382 0.01184 0.01307 0.02465 2.95979 R8 2.93202 0.00279 0.02529 0.01406 0.03981 2.97183 R9 2.08505 0.00134 -0.00019 0.01266 0.01247 2.09752 R10 2.94288 -0.00335 0.00779 0.01112 0.01893 2.96181 R11 2.92966 0.00167 0.01989 0.00681 0.02696 2.95662 R12 2.07078 0.00073 0.01765 0.00390 0.02155 2.09233 R13 2.95304 0.00034 0.12831 -0.07515 0.05455 3.00759 R14 2.78574 -0.00898 -0.05005 -0.05264 -0.10126 2.68448 R15 2.08248 0.00167 0.00754 0.01109 0.01863 2.10111 R16 2.71837 -0.00497 -0.04626 -0.02653 -0.07298 2.64539 R17 2.07241 0.00323 0.00274 0.02435 0.02709 2.09950 R18 2.08709 0.00151 0.02185 0.00629 0.02813 2.11522 R19 2.90945 0.00234 0.04909 -0.00576 0.04439 2.95384 R20 2.06767 0.00472 -0.00108 0.03574 0.03467 2.10234 R21 2.08496 0.00174 0.02430 0.00808 0.03238 2.11733 R22 2.95571 0.00270 0.01480 -0.00411 0.00945 2.96515 R23 2.63256 -0.00587 0.00052 -0.01728 -0.01867 2.61389 R24 2.17965 -0.00635 -0.02234 -0.03953 -0.06187 2.11778 R25 2.05262 0.00331 0.00934 0.02511 0.03445 2.08707 A1 2.19634 0.00065 -0.00895 0.00479 -0.00409 2.19225 A2 2.08198 -0.00026 0.00072 0.00491 0.00572 2.08770 A3 2.00446 -0.00038 0.00791 -0.00926 -0.00157 2.00288 A4 2.19944 0.00064 -0.00808 0.00650 -0.00168 2.19776 A5 2.00546 -0.00055 0.00935 -0.01384 -0.00435 2.00111 A6 2.07757 -0.00008 -0.00169 0.00769 0.00588 2.08344 A7 1.99130 -0.00090 0.01716 -0.02014 -0.00351 1.98779 A8 1.84310 0.00063 -0.01353 0.02007 0.00622 1.84933 A9 1.85756 0.00133 0.00402 0.01724 0.02169 1.87925 A10 1.92503 0.00058 0.01346 0.01246 0.02608 1.95111 A11 1.93664 0.00001 -0.03699 -0.01635 -0.05336 1.88328 A12 1.90589 -0.00170 0.01725 -0.01181 0.00529 1.91117 A13 1.99803 -0.00102 0.01363 -0.02402 -0.01047 1.98756 A14 1.83693 0.00008 -0.01917 0.01413 -0.00497 1.83195 A15 1.86774 0.00159 0.00964 0.01756 0.02741 1.89515 A16 1.91109 0.00127 0.01779 0.01566 0.03351 1.94460 A17 1.93382 -0.00002 -0.03419 -0.01044 -0.04457 1.88925 A18 1.91262 -0.00201 0.01336 -0.01201 0.00131 1.91394 A19 1.98948 0.00002 -0.00776 -0.00138 -0.01507 1.97441 A20 1.92655 0.00019 -0.01796 -0.00401 -0.02154 1.90501 A21 1.86718 -0.00075 0.04423 0.00974 0.05278 1.91996 A22 1.98348 0.00040 -0.05723 0.01053 -0.05031 1.93317 A23 1.93316 -0.00011 0.06371 -0.01424 0.04834 1.98150 A24 1.74533 0.00019 -0.01207 -0.00080 -0.01079 1.73455 A25 1.90713 0.00133 -0.00859 0.00618 -0.00335 1.90378 A26 1.94267 0.00090 -0.02912 -0.00026 -0.03219 1.91048 A27 1.93230 0.00072 0.06711 0.01087 0.07823 2.01053 A28 1.96448 -0.00182 -0.03771 -0.00861 -0.04857 1.91591 A29 1.83285 0.00032 -0.01472 0.01384 -0.00251 1.83034 A30 1.88145 -0.00150 0.03008 -0.02124 0.00890 1.89035 A31 1.90009 0.00091 0.01627 0.01227 0.02672 1.92681 A32 1.88228 0.00096 -0.05479 0.02463 -0.03381 1.84848 A33 1.92693 -0.00042 0.00079 -0.01160 -0.01066 1.91627 A34 1.88547 -0.00048 0.03238 -0.00987 0.02483 1.91029 A35 1.93142 -0.00035 0.04734 -0.00095 0.04559 1.97701 A36 1.93625 -0.00056 -0.03973 -0.01336 -0.05630 1.87996 A37 1.92467 -0.00023 -0.00187 -0.01101 -0.01367 1.91100 A38 1.89987 0.00084 0.02378 0.00970 0.03151 1.93138 A39 1.89177 0.00089 -0.06477 0.02350 -0.04629 1.84548 A40 1.93422 -0.00051 0.05194 0.00096 0.05201 1.98623 A41 1.93468 -0.00059 -0.04524 -0.01568 -0.06565 1.86902 A42 1.87730 -0.00034 0.04032 -0.00639 0.03715 1.91445 A43 1.85016 0.00123 0.02776 0.01187 0.03394 1.88409 A44 1.89968 0.00516 0.02380 0.03481 0.05290 1.95258 A45 1.67724 0.00067 0.01621 -0.02009 0.00129 1.67852 A46 1.79902 0.00453 0.00666 0.05524 0.06178 1.86080 A47 1.45555 -0.00040 -0.01464 0.00904 0.01506 1.47062 A48 1.70361 0.01304 0.00688 0.08178 0.08546 1.78907 A49 2.95916 -0.03910 -0.10520 -0.25955 -0.36858 2.59058 A50 1.61725 0.02484 0.09540 0.17130 0.26093 1.87818 D1 -0.00352 0.00027 0.00079 0.00398 0.00461 0.00109 D2 3.09677 0.00061 -0.01360 0.01428 0.00044 3.09721 D3 -3.11392 -0.00017 0.01525 -0.01285 0.00233 -3.11158 D4 -0.01363 0.00017 0.00086 -0.00254 -0.00184 -0.01547 D5 0.04262 -0.00025 -0.02658 -0.02036 -0.04706 -0.00444 D6 2.14190 0.00080 -0.00959 -0.00517 -0.01496 2.12693 D7 -2.10736 -0.00073 0.00102 -0.00409 -0.00317 -2.11053 D8 -3.12797 0.00018 -0.04015 -0.00470 -0.04511 3.11011 D9 -1.02869 0.00123 -0.02316 0.01049 -0.01301 -1.04170 D10 1.00524 -0.00030 -0.01255 0.01157 -0.00122 1.00402 D11 -3.13808 0.00003 0.04054 0.01459 0.05521 -3.08286 D12 1.02819 -0.00060 0.02282 -0.00281 0.02023 1.04842 D13 -0.99633 0.00043 0.00760 -0.00654 0.00099 -0.99535 D14 -0.03469 0.00036 0.02709 0.02414 0.05116 0.01647 D15 -2.15161 -0.00027 0.00937 0.00674 0.01618 -2.13543 D16 2.10705 0.00076 -0.00585 0.00301 -0.00307 2.10399 D17 1.31297 0.00043 -0.11007 0.00936 -0.10108 1.21189 D18 -0.94410 -0.00030 -0.00454 -0.00051 -0.00478 -0.94887 D19 -2.82710 -0.00024 -0.00479 -0.00259 -0.00784 -2.83494 D20 -0.84638 0.00078 -0.13024 0.01390 -0.11657 -0.96296 D21 -3.10345 0.00005 -0.02472 0.00404 -0.02027 -3.12372 D22 1.29673 0.00011 -0.02497 0.00196 -0.02333 1.27340 D23 -2.97893 0.00150 -0.10419 0.03399 -0.07014 -3.04907 D24 1.04719 0.00077 0.00134 0.02412 0.02616 1.07335 D25 -0.83582 0.00083 0.00109 0.02204 0.02310 -0.81272 D26 0.97396 -0.00010 -0.00644 0.01235 0.00572 0.97967 D27 -1.15144 0.00014 -0.08349 0.01183 -0.07201 -1.22345 D28 3.09471 -0.00040 -0.10978 0.00123 -0.10685 2.98786 D29 -3.13347 -0.00031 -0.00564 -0.01125 -0.01730 3.13241 D30 1.02432 -0.00007 -0.08268 -0.01177 -0.09503 0.92929 D31 -1.01272 -0.00061 -0.10898 -0.02237 -0.12987 -1.14259 D32 -1.00793 -0.00070 -0.00091 -0.01410 -0.01550 -1.02343 D33 -3.13332 -0.00046 -0.07795 -0.01463 -0.09323 3.05664 D34 1.11282 -0.00100 -0.10425 -0.02523 -0.12807 0.98476 D35 0.99980 -0.00047 0.01110 0.00479 0.01584 1.01563 D36 -1.18060 0.00027 0.08870 0.01155 0.09967 -1.08093 D37 3.01021 0.00109 0.02579 0.03124 0.05738 3.06759 D38 -3.12769 -0.00093 0.02598 -0.00671 0.01921 -3.10848 D39 0.97510 -0.00019 0.10358 0.00006 0.10304 1.07814 D40 -1.11727 0.00063 0.04067 0.01975 0.06075 -1.05652 D41 -1.00322 -0.00142 0.00350 -0.01729 -0.01400 -1.01722 D42 3.09957 -0.00068 0.08110 -0.01053 0.06983 -3.11379 D43 1.00720 0.00014 0.01818 0.00916 0.02754 1.03474 D44 1.19329 0.00018 0.09211 -0.00775 0.08447 1.27776 D45 -3.04825 0.00062 0.10974 0.00061 0.10909 -2.93917 D46 -0.93020 0.00029 0.02351 -0.00721 0.01613 -0.91407 D47 -0.99594 0.00038 0.09049 0.01700 0.10788 -0.88807 D48 1.04570 0.00082 0.10812 0.02536 0.13249 1.17819 D49 -3.11943 0.00049 0.02189 0.01754 0.03954 -3.07989 D50 -3.10671 0.00012 0.08123 0.01205 0.09387 -3.01284 D51 -1.06507 0.00056 0.09886 0.02041 0.11849 -0.94658 D52 1.05298 0.00023 0.01263 0.01259 0.02553 1.07852 D53 -0.03754 0.00023 -0.00528 -0.00544 -0.01065 -0.04819 D54 2.13010 0.00110 -0.07891 -0.00728 -0.08507 2.04503 D55 -2.11092 -0.00144 -0.07156 -0.02880 -0.09990 -2.21082 D56 -2.29784 -0.00030 0.07547 -0.00891 0.06470 -2.23314 D57 -0.13019 0.00057 0.00183 -0.01074 -0.00973 -0.13992 D58 1.91197 -0.00197 0.00919 -0.03227 -0.02455 1.88742 D59 1.92510 -0.00045 0.03245 0.00372 0.03585 1.96094 D60 -2.19044 0.00042 -0.04119 0.00189 -0.03858 -2.22902 D61 -0.14828 -0.00213 -0.03384 -0.01964 -0.05341 -0.20168 D62 2.68243 -0.00148 -0.00928 0.00056 -0.01387 2.66856 D63 -1.42299 -0.00203 0.04492 -0.00363 0.04080 -1.38218 D64 0.67417 -0.00152 0.00035 0.00201 -0.00323 0.67094 D65 -2.40079 0.00481 0.03996 0.01808 0.05992 -2.34087 D66 -0.34442 0.00692 0.05497 0.03871 0.09640 -0.24802 D67 1.75371 0.00423 0.01864 0.02544 0.04318 1.79689 D68 -0.03287 -0.00003 -0.01129 -0.00218 -0.01320 -0.04607 D69 2.07205 0.00053 0.04922 0.00335 0.05336 2.12540 D70 -2.12794 -0.00062 0.10491 -0.01422 0.08881 -2.03913 D71 -2.13772 -0.00067 -0.06154 -0.00931 -0.07118 -2.20890 D72 -0.03280 -0.00011 -0.00102 -0.00378 -0.00462 -0.03742 D73 2.05040 -0.00125 0.05466 -0.02135 0.03083 2.08123 D74 2.05283 0.00053 -0.10796 0.01246 -0.09379 1.95905 D75 -2.12543 0.00109 -0.04745 0.01799 -0.02723 -2.15266 D76 -0.04223 -0.00005 0.00824 0.00041 0.00822 -0.03401 D77 0.72693 -0.00918 -0.05175 -0.05923 -0.11388 0.61305 D78 2.45997 0.00517 -0.03969 0.02857 -0.01355 2.44642 D79 -2.23131 0.03023 0.05464 0.20140 0.25680 -1.97451 D80 -0.85976 0.00586 0.02333 0.03351 0.06010 -0.79966 D81 -2.67688 -0.00073 0.01303 -0.03124 -0.01784 -2.69472 D82 0.65275 0.01545 0.08526 0.02871 0.10224 0.75499 Item Value Threshold Converged? Maximum Force 0.039096 0.000450 NO RMS Force 0.005135 0.000300 NO Maximum Displacement 0.389638 0.001800 NO RMS Displacement 0.063701 0.001200 NO Predicted change in Energy=-1.555576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.013651 -1.120448 -0.130009 2 1 0 -7.091902 -1.194399 -0.224245 3 6 0 -5.298480 0.010405 -0.214283 4 1 0 -5.697755 1.005279 -0.386902 5 6 0 -3.797889 -0.165426 0.017174 6 1 0 -3.225762 0.786898 0.003046 7 6 0 -5.192709 -2.376968 0.160551 8 1 0 -5.802382 -3.299301 0.258614 9 6 0 -3.304514 -1.156579 -1.090682 10 1 0 -3.324819 -0.717813 -2.107045 11 6 0 -4.180782 -2.483863 -1.031537 12 1 0 -4.741627 -2.607059 -1.983643 13 6 0 -4.409734 -2.162798 1.498076 14 1 0 -5.102132 -2.217910 2.365186 15 1 0 -3.669858 -3.000584 1.558031 16 6 0 -3.607013 -0.823141 1.432846 17 1 0 -3.869465 -0.102739 2.238962 18 1 0 -2.520212 -1.086886 1.501382 19 8 0 -3.250004 -3.524692 -0.931599 20 8 0 -2.040887 -1.697123 -0.731419 21 6 0 -1.836586 -2.945612 -1.290715 22 1 0 -1.108200 -3.413954 -0.579353 23 1 0 -1.913120 -3.605334 -2.173139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084885 0.000000 3 C 1.340671 2.160559 0.000000 4 H 2.164371 2.609347 1.085814 0.000000 5 C 2.417298 3.459421 1.528484 2.267889 0.000000 6 H 3.380533 4.350201 2.224036 2.512071 1.111059 7 C 1.528795 2.270126 2.418933 3.463289 2.618587 8 H 2.223300 2.515278 3.381080 4.353969 3.727929 9 C 2.874651 3.885415 2.470997 3.300990 1.566252 10 H 3.361637 4.238277 2.829874 3.399818 2.245269 11 C 2.455822 3.284670 2.852810 3.858869 2.573237 12 H 2.695184 3.258049 3.208090 4.063588 3.294766 13 C 2.511912 3.331397 2.906002 3.904978 2.560648 14 H 2.874246 3.422267 3.414323 4.279919 3.380370 15 H 3.446412 4.260187 3.854810 4.893063 3.229358 16 C 2.884929 3.876627 2.503776 3.320513 1.572625 17 H 3.353399 4.200382 2.841354 3.386076 2.223824 18 H 3.855733 4.887709 3.444753 4.247299 2.164351 19 O 3.749757 4.548713 4.148217 5.177723 3.533413 20 O 4.059199 5.101246 3.714161 4.560082 2.448171 21 C 4.703864 5.641139 4.677761 5.597771 3.645095 22 H 5.433740 6.391965 5.423832 6.374219 4.259484 23 H 5.211852 6.035775 5.326476 6.226705 4.492526 6 7 8 9 10 6 H 0.000000 7 C 3.728772 0.000000 8 H 4.837490 1.109962 0.000000 9 C 2.231490 2.572978 3.556853 0.000000 10 H 2.593540 3.373989 4.289375 1.107213 0.000000 11 C 3.560941 1.567322 2.226885 1.591548 2.237928 12 H 4.214704 2.203177 2.575290 2.228580 2.364704 13 C 3.512494 1.564573 2.183431 2.989256 4.032607 14 H 4.257857 2.212221 2.469292 4.037435 5.040832 15 H 4.118279 2.158917 2.515029 3.248001 4.331614 16 C 2.186757 2.558817 3.511386 2.563373 3.552683 17 H 2.491010 3.353040 4.227995 3.537835 4.422977 18 H 2.500775 3.256436 4.148721 2.709019 3.715420 19 O 4.411797 2.506823 2.825250 2.374076 3.043984 20 O 2.848461 3.345412 4.206659 1.420567 2.121291 21 C 4.187513 3.700417 4.272359 2.322814 2.800771 22 H 4.740297 4.278553 4.769767 3.190767 3.810042 23 H 5.074497 4.208408 4.597112 3.017299 3.214816 11 12 13 14 15 11 C 0.000000 12 H 1.111860 0.000000 13 C 2.560164 3.525605 0.000000 14 H 3.529497 4.381064 1.111006 0.000000 15 H 2.689592 3.721157 1.119329 1.820848 0.000000 16 C 3.026613 4.017725 1.563105 2.247225 2.181944 17 H 4.057441 4.986249 2.254916 2.451397 2.983457 18 H 3.335373 4.403523 2.174372 2.948166 2.233190 19 O 1.399878 2.042985 3.017125 4.000856 2.578609 20 O 2.299604 3.112884 3.286173 4.385363 3.097441 21 C 2.403256 3.005666 3.874435 4.955700 3.388106 22 H 3.241959 3.978053 4.096490 5.104148 3.361753 23 H 2.775472 3.005481 4.668170 5.717617 4.168151 16 17 18 19 20 16 C 0.000000 17 H 1.112512 0.000000 18 H 1.120444 1.825665 0.000000 19 O 3.607829 4.705948 3.520637 0.000000 20 O 2.810807 3.835221 2.363798 2.200464 0.000000 21 C 3.880345 4.967207 3.423159 1.569091 1.383212 22 H 4.123751 5.150886 3.426147 2.173400 1.959729 23 H 4.859321 5.963396 4.495915 1.826249 2.395026 21 22 23 21 C 0.000000 22 H 1.120681 0.000000 23 H 1.104428 1.795738 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 -1.949140 -0.841900 -0.709239 2 1 0 -2.673066 -1.566065 -1.067695 3 6 0 -1.984507 0.477966 -0.941840 4 1 0 -2.740120 1.003230 -1.518156 5 6 0 -0.869562 1.274803 -0.264927 6 1 0 -0.944826 2.372779 -0.417357 7 6 0 -0.788874 -1.305898 0.171500 8 1 0 -0.791540 -2.395971 0.380663 9 6 0 0.473884 0.700251 -0.829011 10 1 0 0.638168 0.946453 -1.895930 11 6 0 0.504132 -0.874777 -0.602301 12 1 0 0.539280 -1.395508 -1.584052 13 6 0 -0.863747 -0.544989 1.536528 14 1 0 -1.701171 -0.936597 2.152724 15 1 0 0.107274 -0.748362 2.054846 16 6 0 -0.952772 0.994392 1.280257 17 1 0 -1.858123 1.470732 1.717433 18 1 0 -0.032529 1.455577 1.722814 19 8 0 1.708767 -1.118189 0.067971 20 8 0 1.554688 1.076179 0.012744 21 6 0 2.597352 0.169529 -0.051396 22 1 0 3.098960 0.305922 0.941435 23 1 0 3.249445 -0.472365 -0.669869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0279373 1.1238054 1.0325228 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 386.4861453572 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.013959 0.005520 -0.000773 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.581833650363E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9984 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 0.002500333 -0.006262013 0.003507794 2 1 0.003823316 -0.001146065 -0.000042309 3 6 0.007573019 0.001078907 0.002189918 4 1 0.002688169 -0.003764032 0.000242711 5 6 -0.000058331 -0.003965407 0.004487428 6 1 -0.002724368 -0.002233498 -0.003892229 7 6 0.004843330 0.002925608 0.003597967 8 1 0.000435230 0.002489533 -0.003679945 9 6 -0.033106509 0.001507648 0.003642714 10 1 0.005465216 0.000724340 0.004617584 11 6 -0.016845780 0.018646760 -0.001931060 12 1 0.000536765 -0.003677941 0.001108107 13 6 0.004671328 0.006680648 -0.009044490 14 1 0.006054567 0.002404158 -0.005862595 15 1 -0.005041846 0.002952544 0.003816136 16 6 -0.000718968 -0.009392880 -0.011045482 17 1 0.000487695 -0.007716949 -0.006653839 18 1 -0.005410022 0.004297138 0.004641287 19 8 0.007580925 -0.016635861 0.010290964 20 8 0.040515277 0.023387453 -0.022867622 21 6 -0.038719970 -0.052916311 0.050542552 22 1 -0.002099272 0.004008768 -0.003897256 23 1 0.017549894 0.036607451 -0.023768334 ------------------------------------------------------------------- Cartesian Forces: Max 0.052916311 RMS 0.014750251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033981582 RMS 0.005894013 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.68D-02 DEPred=-1.56D-02 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 8.26D-01 DXNew= 4.9698D+00 2.4785D+00 Trust test= 1.72D+00 RLast= 8.26D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00722 0.00896 0.01251 0.01478 0.01736 Eigenvalues --- 0.01838 0.03262 0.03666 0.04083 0.04219 Eigenvalues --- 0.04418 0.04689 0.04789 0.05018 0.05332 Eigenvalues --- 0.05583 0.05785 0.05867 0.06205 0.06739 Eigenvalues --- 0.07128 0.07412 0.08340 0.08423 0.08728 Eigenvalues --- 0.08897 0.09264 0.10032 0.10699 0.11320 Eigenvalues --- 0.11515 0.12558 0.14193 0.15851 0.15962 Eigenvalues --- 0.16339 0.18812 0.19542 0.21666 0.22683 Eigenvalues --- 0.23401 0.24219 0.26157 0.34031 0.35674 Eigenvalues --- 0.37127 0.37204 0.37230 0.37230 0.37231 Eigenvalues --- 0.37269 0.37381 0.37531 0.37966 0.38518 Eigenvalues --- 0.40418 0.44705 0.45688 0.52581 0.54520 Eigenvalues --- 0.77437 0.80963 1.41988 RFO step: Lambda=-1.95245965D-02 EMin= 7.21952557D-03 Quartic linear search produced a step of 0.44522. Iteration 1 RMS(Cart)= 0.03564502 RMS(Int)= 0.01161122 Iteration 2 RMS(Cart)= 0.01388973 RMS(Int)= 0.00222517 Iteration 3 RMS(Cart)= 0.00061011 RMS(Int)= 0.00213808 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00213808 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00213808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05014 -0.00372 0.00643 -0.00684 -0.00041 2.04973 R2 2.53350 -0.00085 0.00128 -0.00271 -0.00160 2.53190 R3 2.88900 -0.01050 0.00797 -0.02963 -0.02188 2.86712 R4 2.05189 -0.00448 0.00792 -0.00776 0.00016 2.05206 R5 2.88842 -0.01111 0.00610 -0.03029 -0.02411 2.86431 R6 2.09960 -0.00327 0.00712 -0.00110 0.00602 2.10562 R7 2.95979 -0.01517 0.01097 -0.03651 -0.02588 2.93391 R8 2.97183 -0.01127 0.01772 -0.01145 0.00642 2.97825 R9 2.09752 -0.00263 0.00555 -0.00123 0.00433 2.10185 R10 2.96181 -0.01315 0.00843 -0.03113 -0.02273 2.93908 R11 2.95662 -0.00986 0.01200 -0.01227 0.00009 2.95671 R12 2.09233 -0.00405 0.00959 -0.00291 0.00668 2.09901 R13 3.00759 -0.00096 0.02429 0.04589 0.07035 3.07794 R14 2.68448 0.01313 -0.04508 0.02026 -0.02336 2.66112 R15 2.10111 -0.00081 0.00830 0.00537 0.01367 2.11478 R16 2.64539 0.01447 -0.03249 0.01771 -0.01544 2.62995 R17 2.09950 -0.00847 0.01206 -0.00654 0.00552 2.10502 R18 2.11522 -0.00534 0.01253 -0.00956 0.00297 2.11819 R19 2.95384 -0.01353 0.01976 -0.02861 -0.00810 2.94574 R20 2.10234 -0.00993 0.01543 -0.00571 0.00973 2.11207 R21 2.11733 -0.00598 0.01441 -0.01017 0.00425 2.12158 R22 2.96515 0.00132 0.00421 -0.00511 -0.00157 2.96358 R23 2.61389 0.00281 -0.00831 -0.00768 -0.01697 2.59692 R24 2.11778 -0.00551 -0.02755 -0.03374 -0.06129 2.05649 R25 2.08707 -0.00409 0.01534 0.00517 0.02050 2.10757 A1 2.19225 0.00135 -0.00182 0.00340 0.00161 2.19387 A2 2.08770 -0.00137 0.00254 -0.00825 -0.00566 2.08204 A3 2.00288 0.00003 -0.00070 0.00497 0.00417 2.00706 A4 2.19776 0.00116 -0.00075 0.00173 0.00090 2.19866 A5 2.00111 -0.00017 -0.00194 0.00591 0.00415 2.00526 A6 2.08344 -0.00099 0.00262 -0.00757 -0.00506 2.07838 A7 1.98779 -0.00107 -0.00156 -0.00825 -0.01011 1.97768 A8 1.84933 0.00149 0.00277 0.00485 0.00769 1.85701 A9 1.87925 -0.00003 0.00966 0.00027 0.00998 1.88923 A10 1.95111 -0.00007 0.01161 -0.00313 0.00855 1.95965 A11 1.88328 0.00294 -0.02376 0.02075 -0.00266 1.88062 A12 1.91117 -0.00352 0.00235 -0.01560 -0.01372 1.89745 A13 1.98756 -0.00111 -0.00466 -0.00792 -0.01260 1.97496 A14 1.83195 0.00159 -0.00221 0.00262 0.00052 1.83247 A15 1.89515 -0.00052 0.01220 -0.00203 0.01009 1.90524 A16 1.94460 -0.00011 0.01492 -0.00402 0.01088 1.95548 A17 1.88925 0.00300 -0.01984 0.01889 -0.00070 1.88855 A18 1.91394 -0.00311 0.00058 -0.00859 -0.00817 1.90576 A19 1.97441 0.00095 -0.00671 0.00050 -0.00718 1.96723 A20 1.90501 0.00086 -0.00959 -0.00121 -0.01051 1.89450 A21 1.91996 -0.00561 0.02350 -0.01357 0.00980 1.92976 A22 1.93317 0.00063 -0.02240 0.02743 0.00317 1.93634 A23 1.98150 0.00080 0.02152 -0.01862 0.00209 1.98359 A24 1.73455 0.00254 -0.00480 0.00698 0.00338 1.73793 A25 1.90378 -0.00085 -0.00149 -0.00720 -0.00915 1.89463 A26 1.91048 0.00254 -0.01433 0.01282 -0.00190 1.90858 A27 2.01053 -0.00221 0.03483 -0.01915 0.01579 2.02632 A28 1.91591 -0.00058 -0.02163 0.02665 0.00444 1.92035 A29 1.83034 0.00316 -0.00112 -0.00593 -0.00786 1.82247 A30 1.89035 -0.00207 0.00396 -0.00558 -0.00155 1.88879 A31 1.92681 -0.00009 0.01190 -0.00436 0.00701 1.93382 A32 1.84848 0.00139 -0.01505 0.02369 0.00768 1.85616 A33 1.91627 0.00138 -0.00474 0.00675 0.00211 1.91838 A34 1.91029 -0.00082 0.01105 -0.02060 -0.00895 1.90134 A35 1.97701 -0.00210 0.02030 -0.01594 0.00405 1.98106 A36 1.87996 0.00047 -0.02506 0.01340 -0.01236 1.86760 A37 1.91100 0.00235 -0.00609 0.00673 0.00025 1.91125 A38 1.93138 -0.00087 0.01403 -0.00933 0.00428 1.93566 A39 1.84548 0.00166 -0.02061 0.02775 0.00581 1.85129 A40 1.98623 -0.00257 0.02316 -0.01774 0.00518 1.99141 A41 1.86902 0.00071 -0.02923 0.01872 -0.01144 1.85759 A42 1.91445 -0.00093 0.01654 -0.02196 -0.00461 1.90984 A43 1.88409 -0.00680 0.01511 -0.00425 0.00807 1.89216 A44 1.95258 -0.00745 0.02355 -0.00873 0.01161 1.96419 A45 1.67852 0.00967 0.00057 0.03414 0.03725 1.71577 A46 1.86080 0.00138 0.02751 0.00957 0.03491 1.89571 A47 1.47062 0.01013 0.00671 -0.00982 0.01325 1.48387 A48 1.78907 0.00521 0.03805 0.03777 0.07094 1.86000 A49 2.59058 -0.02794 -0.16410 -0.15835 -0.32699 2.26359 A50 1.87818 0.01527 0.11617 0.10513 0.21391 2.09209 D1 0.00109 0.00006 0.00205 0.00018 0.00210 0.00320 D2 3.09721 0.00005 0.00020 0.00178 0.00185 3.09906 D3 -3.11158 -0.00017 0.00104 -0.00446 -0.00362 -3.11521 D4 -0.01547 -0.00018 -0.00082 -0.00286 -0.00387 -0.01935 D5 -0.00444 0.00050 -0.02095 0.00380 -0.01721 -0.02165 D6 2.12693 0.00080 -0.00666 -0.00410 -0.01081 2.11612 D7 -2.11053 -0.00222 -0.00141 -0.01364 -0.01522 -2.12575 D8 3.11011 0.00076 -0.02008 0.00833 -0.01177 3.09835 D9 -1.04170 0.00107 -0.00579 0.00044 -0.00537 -1.04707 D10 1.00402 -0.00196 -0.00054 -0.00911 -0.00977 0.99425 D11 -3.08286 -0.00067 0.02458 -0.00684 0.01754 -3.06532 D12 1.04842 -0.00098 0.00901 -0.00114 0.00768 1.05610 D13 -0.99535 0.00234 0.00044 0.01432 0.01478 -0.98056 D14 0.01647 -0.00062 0.02278 -0.00512 0.01746 0.03393 D15 -2.13543 -0.00093 0.00720 0.00058 0.00759 -2.12784 D16 2.10399 0.00239 -0.00136 0.01604 0.01470 2.11868 D17 1.21189 0.00270 -0.04500 0.04765 0.00232 1.21421 D18 -0.94887 0.00057 -0.00213 0.01267 0.01091 -0.93797 D19 -2.83494 -0.00011 -0.00349 0.01168 0.00751 -2.82743 D20 -0.96296 0.00304 -0.05190 0.05656 0.00425 -0.95871 D21 -3.12372 0.00092 -0.00902 0.02158 0.01283 -3.11089 D22 1.27340 0.00024 -0.01039 0.02059 0.00944 1.28284 D23 -3.04907 0.00173 -0.03123 0.04291 0.01126 -3.03781 D24 1.07335 -0.00039 0.01165 0.00793 0.01985 1.09320 D25 -0.81272 -0.00107 0.01028 0.00694 0.01645 -0.79626 D26 0.97967 -0.00120 0.00254 -0.01317 -0.01079 0.96889 D27 -1.22345 0.00102 -0.03206 0.01143 -0.02074 -1.24419 D28 2.98786 0.00162 -0.04757 0.02631 -0.02094 2.96692 D29 3.13241 -0.00076 -0.00770 -0.01065 -0.01865 3.11376 D30 0.92929 0.00146 -0.04231 0.01395 -0.02860 0.90069 D31 -1.14259 0.00206 -0.05782 0.02884 -0.02880 -1.17139 D32 -1.02343 -0.00113 -0.00690 -0.01101 -0.01805 -1.04148 D33 3.05664 0.00108 -0.04151 0.01359 -0.02800 3.02863 D34 0.98476 0.00168 -0.05702 0.02847 -0.02820 0.95656 D35 1.01563 -0.00116 0.00705 -0.00055 0.00663 1.02226 D36 -1.08093 -0.00147 0.04437 -0.03646 0.00789 -1.07305 D37 3.06759 0.00085 0.02555 -0.02541 0.00001 3.06761 D38 -3.10848 -0.00155 0.00855 -0.01087 -0.00211 -3.11059 D39 1.07814 -0.00186 0.04587 -0.04678 -0.00085 1.07729 D40 -1.05652 0.00046 0.02705 -0.03573 -0.00873 -1.06525 D41 -1.01722 0.00008 -0.00623 0.00451 -0.00148 -1.01870 D42 -3.11379 -0.00023 0.03109 -0.03140 -0.00022 -3.11401 D43 1.03474 0.00210 0.01226 -0.02035 -0.00810 1.02664 D44 1.27776 -0.00108 0.03761 -0.01061 0.02706 1.30482 D45 -2.93917 -0.00130 0.04857 -0.02373 0.02458 -2.91459 D46 -0.91407 0.00068 0.00718 0.00808 0.01528 -0.89879 D47 -0.88807 -0.00128 0.04803 -0.01151 0.03666 -0.85140 D48 1.17819 -0.00149 0.05899 -0.02463 0.03418 1.21238 D49 -3.07989 0.00049 0.01760 0.00718 0.02489 -3.05501 D50 -3.01284 -0.00112 0.04179 -0.01315 0.02877 -2.98407 D51 -0.94658 -0.00134 0.05275 -0.02627 0.02629 -0.92029 D52 1.07852 0.00064 0.01137 0.00554 0.01699 1.09551 D53 -0.04819 0.00014 -0.00474 -0.00855 -0.01352 -0.06171 D54 2.04503 0.00237 -0.03788 0.01887 -0.01877 2.02626 D55 -2.21082 0.00136 -0.04448 0.02182 -0.02267 -2.23349 D56 -2.23314 -0.00212 0.02880 -0.02731 0.00079 -2.23235 D57 -0.13992 0.00011 -0.00433 0.00011 -0.00446 -0.14438 D58 1.88742 -0.00090 -0.01093 0.00306 -0.00836 1.87906 D59 1.96094 -0.00464 0.01596 -0.02086 -0.00472 1.95622 D60 -2.22902 -0.00241 -0.01718 0.00656 -0.00997 -2.23900 D61 -0.20168 -0.00342 -0.02378 0.00951 -0.01387 -0.21556 D62 2.66856 -0.00142 -0.00617 -0.03272 -0.04239 2.62617 D63 -1.38218 -0.00418 0.01817 -0.05829 -0.04220 -1.42438 D64 0.67094 -0.00164 -0.00144 -0.02997 -0.03564 0.63530 D65 -2.34087 0.00498 0.02668 0.03069 0.05884 -2.28203 D66 -0.24802 0.00484 0.04292 0.00653 0.05097 -0.19705 D67 1.79689 0.00480 0.01922 0.03163 0.05139 1.84828 D68 -0.04607 0.00043 -0.00588 0.00254 -0.00329 -0.04936 D69 2.12540 -0.00076 0.02376 -0.01747 0.00639 2.13179 D70 -2.03913 -0.00305 0.03954 -0.04315 -0.00421 -2.04334 D71 -2.20890 0.00101 -0.03169 0.01464 -0.01708 -2.22598 D72 -0.03742 -0.00018 -0.00206 -0.00538 -0.00741 -0.04483 D73 2.08123 -0.00247 0.01373 -0.03105 -0.01801 2.06322 D74 1.95905 0.00305 -0.04175 0.04136 0.00014 1.95919 D75 -2.15266 0.00186 -0.01212 0.02135 0.00981 -2.14285 D76 -0.03401 -0.00043 0.00366 -0.00432 -0.00078 -0.03480 D77 0.61305 -0.00166 -0.05070 -0.00947 -0.06315 0.54990 D78 2.44642 0.00740 -0.00603 0.04399 0.03538 2.48180 D79 -1.97451 0.02617 0.11433 0.15080 0.26537 -1.70914 D80 -0.79966 0.00118 0.02676 0.02208 0.05315 -0.74651 D81 -2.69472 -0.00385 -0.00794 -0.00423 -0.01242 -2.70714 D82 0.75499 0.03398 0.04552 0.04585 0.07645 0.83144 Item Value Threshold Converged? Maximum Force 0.033982 0.000450 NO RMS Force 0.005894 0.000300 NO Maximum Displacement 0.467902 0.001800 NO RMS Displacement 0.047441 0.001200 NO Predicted change in Energy=-1.170446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.001753 -1.131429 -0.144205 2 1 0 -7.078990 -1.205893 -0.246775 3 6 0 -5.283219 -0.004703 -0.240791 4 1 0 -5.677507 0.988881 -0.431865 5 6 0 -3.796561 -0.173296 0.001803 6 1 0 -3.236097 0.789677 -0.008453 7 6 0 -5.197403 -2.380259 0.164651 8 1 0 -5.828039 -3.288996 0.281268 9 6 0 -3.285501 -1.163344 -1.079426 10 1 0 -3.295668 -0.726114 -2.100450 11 6 0 -4.193254 -2.514194 -1.015469 12 1 0 -4.759992 -2.640770 -1.972105 13 6 0 -4.402186 -2.163136 1.494513 14 1 0 -5.080603 -2.225765 2.375798 15 1 0 -3.652210 -2.994119 1.552962 16 6 0 -3.599492 -0.828875 1.421390 17 1 0 -3.846761 -0.102411 2.233961 18 1 0 -2.513875 -1.107351 1.487128 19 8 0 -3.268015 -3.549188 -0.917630 20 8 0 -2.038351 -1.701356 -0.707664 21 6 0 -1.840816 -2.966680 -1.206110 22 1 0 -1.126818 -3.452995 -0.544299 23 1 0 -1.996374 -3.357732 -2.238935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084668 0.000000 3 C 1.339826 2.160483 0.000000 4 H 2.164162 2.610640 1.085901 0.000000 5 C 2.408778 3.449984 1.515727 2.253150 0.000000 6 H 3.370153 4.336695 2.208105 2.485849 1.114245 7 C 1.517217 2.255832 2.411435 3.455060 2.619077 8 H 2.205968 2.486569 3.369860 4.339521 3.729958 9 C 2.872922 3.884029 2.456957 3.282241 1.552558 10 H 3.363639 4.240262 2.815870 3.376172 2.230688 11 C 2.437582 3.260371 2.843536 3.849043 2.583024 12 H 2.676060 3.226978 3.196883 4.048276 3.303474 13 C 2.511659 3.333718 2.906258 3.908016 2.560162 14 H 2.897672 3.451315 3.438126 4.309665 3.390759 15 H 3.445336 4.263758 3.848942 4.889341 3.222417 16 C 2.883312 3.877090 2.505403 3.325198 1.576022 17 H 3.370244 4.221259 2.863103 3.413089 2.233847 18 H 3.850600 4.884302 3.445403 4.252681 2.173460 19 O 3.730558 4.523783 4.133102 5.160977 3.538554 20 O 4.043619 5.085857 3.691310 4.533971 2.435079 21 C 4.670031 5.608847 4.642768 5.564721 3.617594 22 H 5.414308 6.369171 5.409113 6.360163 4.264057 23 H 5.038588 5.867887 5.102816 5.975724 4.289780 6 7 8 9 10 6 H 0.000000 7 C 3.731646 0.000000 8 H 4.841247 1.112251 0.000000 9 C 2.227940 2.585340 3.582510 0.000000 10 H 2.584109 3.388728 4.319009 1.110749 0.000000 11 C 3.584103 1.555293 2.225840 1.628773 2.275978 12 H 4.236289 2.196570 2.576550 2.270195 2.413840 13 C 3.512517 1.564623 2.184624 2.978546 4.026558 14 H 4.263772 2.219613 2.464990 4.036051 5.046954 15 H 4.114399 2.166069 2.537399 3.227334 4.314903 16 C 2.190027 2.557246 3.509771 2.542547 3.536414 17 H 2.489409 3.360785 4.229988 3.524079 4.413596 18 H 2.521326 3.251240 4.146969 2.680623 3.691511 19 O 4.433212 2.502052 2.838799 2.391387 3.060976 20 O 2.851093 3.346857 4.226147 1.408207 2.114662 21 C 4.182273 3.672813 4.267801 2.314127 2.817193 22 H 4.768276 4.268844 4.775974 3.191986 3.815940 23 H 4.869595 4.120590 4.586698 2.796720 2.938155 11 12 13 14 15 11 C 0.000000 12 H 1.119091 0.000000 13 C 2.543011 3.517613 0.000000 14 H 3.517282 4.379415 1.113928 0.000000 15 H 2.668313 3.711891 1.120899 1.818718 0.000000 16 C 3.021777 4.018150 1.558819 2.248530 2.169879 17 H 4.061472 4.996824 2.258732 2.459902 2.977178 18 H 3.326035 4.400307 2.163436 2.937461 2.204548 19 O 1.391708 2.040377 3.004316 3.985422 2.561159 20 O 2.323587 3.144620 3.263516 4.363260 3.063692 21 C 2.403134 3.035549 3.807843 4.886230 3.300664 22 H 3.241354 3.987266 4.067988 5.066111 3.314615 23 H 2.652302 2.867545 4.599307 5.664766 4.153612 16 17 18 19 20 16 C 0.000000 17 H 1.117660 0.000000 18 H 1.122691 1.828730 0.000000 19 O 3.602915 4.706139 3.509152 0.000000 20 O 2.780513 3.805277 2.322945 2.229493 0.000000 21 C 3.816662 4.905298 3.341204 1.568258 1.374233 22 H 4.106587 5.132567 3.398921 2.175627 1.981369 23 H 4.728962 5.833339 4.383555 1.843793 2.256132 21 22 23 21 C 0.000000 22 H 1.088250 0.000000 23 H 1.115279 1.907090 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 -1.943723 -0.836349 -0.694255 2 1 0 -2.669789 -1.560113 -1.048515 3 6 0 -1.970943 0.481142 -0.936347 4 1 0 -2.722635 1.007639 -1.516814 5 6 0 -0.863373 1.274844 -0.272454 6 1 0 -0.955128 2.374463 -0.427247 7 6 0 -0.794804 -1.304059 0.179347 8 1 0 -0.826286 -2.394425 0.396630 9 6 0 0.472747 0.711741 -0.827552 10 1 0 0.631619 0.961532 -1.898125 11 6 0 0.491070 -0.900519 -0.596939 12 1 0 0.509829 -1.428603 -1.583418 13 6 0 -0.837390 -0.533005 1.540122 14 1 0 -1.657161 -0.919052 2.188026 15 1 0 0.145490 -0.726190 2.043152 16 6 0 -0.921863 1.001390 1.278561 17 1 0 -1.814209 1.494044 1.737007 18 1 0 0.013740 1.448829 1.708539 19 8 0 1.698803 -1.144353 0.050191 20 8 0 1.548071 1.079559 0.003974 21 6 0 2.568304 0.159105 -0.016121 22 1 0 3.103255 0.268124 0.925277 23 1 0 3.066132 -0.333636 -0.884005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146763 1.1402329 1.0429600 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 387.1877911343 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000870 -0.003551 0.001879 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.759997879356E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 -0.002523783 -0.002182017 0.002841060 2 1 0.003074992 -0.000448726 -0.000056780 3 6 0.001542303 0.003882290 0.001778480 4 1 0.001779645 -0.003494840 0.000216638 5 6 0.006587384 -0.001015788 0.011591618 6 1 -0.002116989 -0.003305154 -0.003689017 7 6 0.005434790 -0.002731038 0.008830197 8 1 0.001669652 0.001851192 -0.003707739 9 6 -0.043293604 -0.008391279 -0.003931928 10 1 0.005087582 -0.002098722 0.005476935 11 6 -0.010236006 0.029897867 -0.010438797 12 1 0.003592272 -0.001807882 0.003561152 13 6 0.003645915 0.005117633 -0.005839669 14 1 0.006234725 0.002880755 -0.007511168 15 1 -0.006229156 0.002305357 0.003199137 16 6 -0.000465709 -0.005976673 -0.008296405 17 1 0.000495068 -0.009238284 -0.008885480 18 1 -0.005744146 0.005836703 0.004063546 19 8 0.015632806 -0.018775402 0.014981323 20 8 0.041791227 0.025574003 -0.004523421 21 6 -0.054398988 -0.039928859 0.007618719 22 1 0.002512144 -0.001796640 -0.000988551 23 1 0.025927876 0.023845502 -0.006289849 ------------------------------------------------------------------- Cartesian Forces: Max 0.054398988 RMS 0.013880396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035142493 RMS 0.005558064 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.78D-02 DEPred=-1.17D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 4.9698D+00 1.6194D+00 Trust test= 1.52D+00 RLast= 5.40D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00733 0.00901 0.01256 0.01480 0.01737 Eigenvalues --- 0.02072 0.03219 0.03631 0.03978 0.04167 Eigenvalues --- 0.04465 0.04542 0.04801 0.05253 0.05319 Eigenvalues --- 0.05515 0.05786 0.05834 0.05968 0.06639 Eigenvalues --- 0.06998 0.07404 0.08138 0.08314 0.08685 Eigenvalues --- 0.08943 0.09201 0.09878 0.10726 0.11243 Eigenvalues --- 0.11399 0.12572 0.14465 0.15855 0.15969 Eigenvalues --- 0.16333 0.18708 0.19491 0.21900 0.22768 Eigenvalues --- 0.23514 0.24212 0.26412 0.33585 0.36398 Eigenvalues --- 0.37176 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37312 0.37438 0.37685 0.37878 0.39096 Eigenvalues --- 0.40163 0.45007 0.47734 0.52731 0.55787 Eigenvalues --- 0.74579 1.03891 1.44204 RFO step: Lambda=-1.32113489D-02 EMin= 7.32592059D-03 Quartic linear search produced a step of 0.50595. Iteration 1 RMS(Cart)= 0.03880010 RMS(Int)= 0.00370859 Iteration 2 RMS(Cart)= 0.00386020 RMS(Int)= 0.00136926 Iteration 3 RMS(Cart)= 0.00004525 RMS(Int)= 0.00136878 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00136878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04973 -0.00302 -0.00021 -0.00638 -0.00658 2.04314 R2 2.53190 -0.00141 -0.00081 0.01126 0.01054 2.54244 R3 2.86712 -0.00353 -0.01107 0.00862 -0.00247 2.86466 R4 2.05206 -0.00388 0.00008 -0.00826 -0.00818 2.04387 R5 2.86431 -0.00422 -0.01220 0.00841 -0.00371 2.86060 R6 2.10562 -0.00389 0.00305 -0.00386 -0.00082 2.10480 R7 2.93391 -0.00668 -0.01309 -0.00334 -0.01661 2.91730 R8 2.97825 -0.01191 0.00325 -0.01326 -0.01005 2.96820 R9 2.10185 -0.00285 0.00219 -0.00185 0.00034 2.10219 R10 2.93908 -0.00527 -0.01150 -0.00147 -0.01289 2.92619 R11 2.95671 -0.00944 0.00005 -0.00830 -0.00815 2.94856 R12 2.09901 -0.00591 0.00338 -0.01279 -0.00941 2.08960 R13 3.07794 -0.00879 0.03559 -0.08072 -0.04546 3.03248 R14 2.66112 0.01908 -0.01182 0.06538 0.05466 2.71578 R15 2.11478 -0.00466 0.00691 -0.01050 -0.00358 2.11119 R16 2.62995 0.01895 -0.00781 0.04284 0.03420 2.66415 R17 2.10502 -0.00990 0.00279 -0.00861 -0.00582 2.09920 R18 2.11819 -0.00571 0.00150 -0.01377 -0.01227 2.10592 R19 2.94574 -0.01098 -0.00410 0.00856 0.00455 2.95029 R20 2.11207 -0.01257 0.00492 -0.01067 -0.00575 2.10632 R21 2.12158 -0.00676 0.00215 -0.01678 -0.01464 2.10694 R22 2.96358 -0.00560 -0.00080 0.00981 0.00900 2.97258 R23 2.59692 0.01231 -0.00859 0.02314 0.01444 2.61137 R24 2.05649 0.00185 -0.03101 0.00733 -0.02368 2.03282 R25 2.10757 -0.00615 0.01037 -0.01689 -0.00652 2.10105 A1 2.19387 0.00099 0.00082 0.00711 0.00792 2.20178 A2 2.08204 -0.00022 -0.00286 -0.00077 -0.00365 2.07839 A3 2.00706 -0.00076 0.00211 -0.00601 -0.00404 2.00301 A4 2.19866 0.00091 0.00045 0.00563 0.00605 2.20471 A5 2.00526 -0.00108 0.00210 -0.00506 -0.00299 2.00227 A6 2.07838 0.00019 -0.00256 0.00008 -0.00252 2.07586 A7 1.97768 -0.00148 -0.00512 -0.00839 -0.01353 1.96415 A8 1.85701 0.00156 0.00389 0.00978 0.01353 1.87055 A9 1.88923 0.00014 0.00505 -0.00667 -0.00145 1.88778 A10 1.95965 0.00030 0.00432 -0.00841 -0.00383 1.95582 A11 1.88062 0.00263 -0.00134 0.02363 0.02230 1.90293 A12 1.89745 -0.00335 -0.00694 -0.01083 -0.01786 1.87959 A13 1.97496 -0.00149 -0.00638 -0.00407 -0.01037 1.96459 A14 1.83247 0.00234 0.00026 0.01267 0.01289 1.84537 A15 1.90524 -0.00076 0.00511 -0.00996 -0.00482 1.90042 A16 1.95548 -0.00045 0.00551 -0.01327 -0.00767 1.94781 A17 1.88855 0.00291 -0.00035 0.01906 0.01868 1.90723 A18 1.90576 -0.00276 -0.00414 -0.00535 -0.00948 1.89628 A19 1.96723 0.00189 -0.00363 0.01669 0.01214 1.97937 A20 1.89450 0.00203 -0.00532 0.01834 0.01324 1.90774 A21 1.92976 -0.00719 0.00496 -0.04227 -0.03738 1.89238 A22 1.93634 -0.00065 0.00161 0.02161 0.02215 1.95849 A23 1.98359 0.00075 0.00106 -0.03835 -0.03843 1.94516 A24 1.73793 0.00336 0.00171 0.02761 0.03036 1.76828 A25 1.89463 -0.00089 -0.00463 0.00738 0.00248 1.89711 A26 1.90858 0.00304 -0.00096 0.02912 0.02780 1.93638 A27 2.02632 -0.00370 0.00799 -0.04793 -0.04001 1.98631 A28 1.92035 -0.00074 0.00225 0.01709 0.01892 1.93927 A29 1.82247 0.00454 -0.00398 0.00849 0.00403 1.82651 A30 1.88879 -0.00221 -0.00079 -0.01263 -0.01290 1.87589 A31 1.93382 -0.00023 0.00355 -0.01116 -0.00767 1.92615 A32 1.85616 0.00058 0.00389 0.02741 0.03110 1.88726 A33 1.91838 0.00114 0.00107 -0.00178 -0.00068 1.91770 A34 1.90134 -0.00073 -0.00453 -0.02351 -0.02789 1.87345 A35 1.98106 -0.00152 0.00205 -0.00655 -0.00455 1.97651 A36 1.86760 0.00090 -0.00625 0.01869 0.01204 1.87964 A37 1.91125 0.00201 0.00013 -0.00223 -0.00235 1.90890 A38 1.93566 -0.00103 0.00217 -0.01426 -0.01211 1.92355 A39 1.85129 0.00110 0.00294 0.03562 0.03835 1.88964 A40 1.99141 -0.00179 0.00262 -0.00906 -0.00647 1.98494 A41 1.85759 0.00096 -0.00579 0.02395 0.01770 1.87529 A42 1.90984 -0.00097 -0.00233 -0.02926 -0.03135 1.87850 A43 1.89216 -0.00664 0.00408 -0.00871 -0.00517 1.88699 A44 1.96419 -0.01200 0.00587 -0.03076 -0.02663 1.93756 A45 1.71577 0.00915 0.01884 0.00357 0.02414 1.73991 A46 1.89571 -0.00070 0.01766 -0.04221 -0.02678 1.86893 A47 1.48387 0.02328 0.00670 0.03599 0.05259 1.53646 A48 1.86000 -0.00053 0.03589 0.03421 0.06834 1.92834 A49 2.26359 -0.01475 -0.16544 -0.05586 -0.22455 2.03904 A50 2.09209 0.00120 0.10823 0.01610 0.12051 2.21260 D1 0.00320 -0.00013 0.00106 -0.00147 -0.00045 0.00275 D2 3.09906 0.00037 0.00094 0.01562 0.01657 3.11563 D3 -3.11521 -0.00083 -0.00183 -0.01806 -0.02005 -3.13525 D4 -0.01935 -0.00033 -0.00196 -0.00098 -0.00302 -0.02237 D5 -0.02165 0.00050 -0.00871 0.01301 0.00427 -0.01738 D6 2.11612 0.00064 -0.00547 0.00278 -0.00267 2.11345 D7 -2.12575 -0.00169 -0.00770 -0.00153 -0.00925 -2.13499 D8 3.09835 0.00117 -0.00595 0.02858 0.02254 3.12089 D9 -1.04707 0.00131 -0.00271 0.01835 0.01560 -1.03146 D10 0.99425 -0.00102 -0.00494 0.01404 0.00903 1.00328 D11 -3.06532 -0.00118 0.00888 -0.03225 -0.02340 -3.08872 D12 1.05610 -0.00173 0.00388 -0.02322 -0.01944 1.03666 D13 -0.98056 0.00129 0.00748 -0.01237 -0.00489 -0.98546 D14 0.03393 -0.00070 0.00883 -0.01626 -0.00748 0.02644 D15 -2.12784 -0.00125 0.00384 -0.00723 -0.00352 -2.13136 D16 2.11868 0.00177 0.00744 0.00362 0.01103 2.12971 D17 1.21421 0.00211 0.00117 0.06362 0.06479 1.27900 D18 -0.93797 0.00020 0.00552 0.01148 0.01739 -0.92058 D19 -2.82743 -0.00133 0.00380 -0.00993 -0.00644 -2.83387 D20 -0.95871 0.00268 0.00215 0.07268 0.07480 -0.88391 D21 -3.11089 0.00077 0.00649 0.02054 0.02740 -3.08349 D22 1.28284 -0.00076 0.00478 -0.00088 0.00357 1.28641 D23 -3.03781 0.00142 0.00570 0.05559 0.06117 -2.97663 D24 1.09320 -0.00049 0.01004 0.00344 0.01377 1.10697 D25 -0.79626 -0.00201 0.00833 -0.01797 -0.01006 -0.80632 D26 0.96889 0.00007 -0.00546 0.01067 0.00516 0.97405 D27 -1.24419 0.00165 -0.01049 0.03443 0.02380 -1.22039 D28 2.96692 0.00271 -0.01059 0.05600 0.04551 3.01243 D29 3.11376 -0.00006 -0.00943 0.01073 0.00134 3.11510 D30 0.90069 0.00152 -0.01447 0.03449 0.01998 0.92067 D31 -1.17139 0.00259 -0.01457 0.05607 0.04169 -1.12970 D32 -1.04148 -0.00009 -0.00913 0.00834 -0.00070 -1.04217 D33 3.02863 0.00149 -0.01417 0.03210 0.01795 3.04658 D34 0.95656 0.00256 -0.01427 0.05368 0.03965 0.99621 D35 1.02226 -0.00064 0.00335 -0.00357 -0.00015 1.02212 D36 -1.07305 -0.00101 0.00399 -0.04595 -0.04216 -1.11521 D37 3.06761 0.00220 0.00001 -0.01753 -0.01780 3.04981 D38 -3.11059 -0.00120 -0.00107 -0.00798 -0.00892 -3.11951 D39 1.07729 -0.00156 -0.00043 -0.05036 -0.05094 1.02635 D40 -1.06525 0.00164 -0.00441 -0.02194 -0.02657 -1.09182 D41 -1.01870 0.00032 -0.00075 0.00388 0.00327 -1.01543 D42 -3.11401 -0.00004 -0.00011 -0.03849 -0.03874 3.13043 D43 1.02664 0.00316 -0.00410 -0.01007 -0.01438 1.01226 D44 1.30482 -0.00186 0.01369 -0.03575 -0.02200 1.28282 D45 -2.91459 -0.00251 0.01244 -0.05375 -0.04142 -2.95601 D46 -0.89879 -0.00057 0.00773 -0.01785 -0.01014 -0.90892 D47 -0.85140 -0.00140 0.01855 -0.03662 -0.01805 -0.86945 D48 1.21238 -0.00205 0.01730 -0.05461 -0.03747 1.17490 D49 -3.05501 -0.00011 0.01259 -0.01871 -0.00618 -3.06119 D50 -2.98407 -0.00097 0.01456 -0.02895 -0.01437 -2.99844 D51 -0.92029 -0.00163 0.01330 -0.04694 -0.03379 -0.95409 D52 1.09551 0.00032 0.00860 -0.01105 -0.00250 1.09300 D53 -0.06171 0.00020 -0.00684 -0.00418 -0.01126 -0.07298 D54 2.02626 0.00292 -0.00950 0.04596 0.03635 2.06260 D55 -2.23349 0.00242 -0.01147 0.04371 0.03236 -2.20113 D56 -2.23235 -0.00316 0.00040 -0.05240 -0.05214 -2.28449 D57 -0.14438 -0.00043 -0.00226 -0.00226 -0.00453 -0.14891 D58 1.87906 -0.00094 -0.00423 -0.00451 -0.00851 1.87055 D59 1.95622 -0.00556 -0.00239 -0.03224 -0.03415 1.92207 D60 -2.23900 -0.00284 -0.00505 0.01790 0.01346 -2.22554 D61 -0.21556 -0.00334 -0.00702 0.01565 0.00948 -0.20608 D62 2.62617 0.00002 -0.02145 0.00434 -0.01955 2.60663 D63 -1.42438 -0.00289 -0.02135 -0.04005 -0.06164 -1.48602 D64 0.63530 -0.00137 -0.01803 -0.01482 -0.03516 0.60014 D65 -2.28203 0.00135 0.02977 -0.00726 0.02328 -2.25874 D66 -0.19705 0.00134 0.02579 -0.01943 0.00689 -0.19016 D67 1.84828 0.00176 0.02600 -0.00134 0.02466 1.87294 D68 -0.04936 0.00052 -0.00166 0.00458 0.00294 -0.04642 D69 2.13179 -0.00059 0.00323 -0.02283 -0.01954 2.11225 D70 -2.04334 -0.00224 -0.00213 -0.04836 -0.05052 -2.09386 D71 -2.22598 0.00106 -0.00864 0.02554 0.01686 -2.20912 D72 -0.04483 -0.00005 -0.00375 -0.00187 -0.00561 -0.05045 D73 2.06322 -0.00170 -0.00911 -0.02740 -0.03659 2.02663 D74 1.95919 0.00227 0.00007 0.04612 0.04623 2.00542 D75 -2.14285 0.00116 0.00497 0.01872 0.02375 -2.11910 D76 -0.03480 -0.00048 -0.00040 -0.00681 -0.00723 -0.04202 D77 0.54990 0.00231 -0.03195 0.01891 -0.01521 0.53469 D78 2.48180 0.00533 0.01790 0.04581 0.06142 2.54322 D79 -1.70914 0.01442 0.13426 0.07112 0.20374 -1.50540 D80 -0.74651 -0.00068 0.02689 0.01302 0.04243 -0.70408 D81 -2.70714 -0.00327 -0.00629 0.04768 0.04042 -2.66672 D82 0.83144 0.03514 0.03868 0.05459 0.08262 0.91406 Item Value Threshold Converged? Maximum Force 0.035142 0.000450 NO RMS Force 0.005558 0.000300 NO Maximum Displacement 0.370898 0.001800 NO RMS Displacement 0.040894 0.001200 NO Predicted change in Energy=-9.650254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.011887 -1.129936 -0.120542 2 1 0 -7.086409 -1.209676 -0.210010 3 6 0 -5.288248 -0.000669 -0.226402 4 1 0 -5.674056 0.992210 -0.413858 5 6 0 -3.799369 -0.181271 -0.021202 6 1 0 -3.242629 0.782502 -0.063181 7 6 0 -5.200565 -2.380576 0.154486 8 1 0 -5.836106 -3.287940 0.255874 9 6 0 -3.309709 -1.180804 -1.090961 10 1 0 -3.268885 -0.750178 -2.108617 11 6 0 -4.210427 -2.507463 -1.029275 12 1 0 -4.756007 -2.668503 -1.990802 13 6 0 -4.384048 -2.174207 1.467986 14 1 0 -5.054449 -2.227091 2.352152 15 1 0 -3.651725 -3.009586 1.555980 16 6 0 -3.575642 -0.841061 1.386537 17 1 0 -3.824014 -0.115752 2.195618 18 1 0 -2.495278 -1.098771 1.484013 19 8 0 -3.284416 -3.560837 -0.886236 20 8 0 -2.028995 -1.690339 -0.684164 21 6 0 -1.843202 -2.982591 -1.137099 22 1 0 -1.171325 -3.516049 -0.488116 23 1 0 -2.002093 -3.161461 -2.222881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 C 1.345401 2.166875 0.000000 4 H 2.168795 2.623851 1.081571 0.000000 5 C 2.409371 3.449332 1.513765 2.246261 0.000000 6 H 3.365933 4.331856 2.196488 2.465521 1.113813 7 C 1.515910 2.249505 2.411788 3.452955 2.613648 8 H 2.197627 2.469713 3.367327 4.335261 3.725112 9 C 2.871597 3.878191 2.460650 3.281859 1.543767 10 H 3.408918 4.288279 2.860477 3.419500 2.227638 11 C 2.443079 3.259865 2.844349 3.843002 2.568336 12 H 2.728057 3.275694 3.242488 4.090280 3.313729 13 C 2.502756 3.323965 2.900483 3.902776 2.555646 14 H 2.869609 3.424714 3.414757 4.289362 3.375413 15 H 3.451692 4.260921 3.861176 4.897393 3.241708 16 C 2.879240 3.874315 2.498170 3.317476 1.570702 17 H 3.343644 4.198444 2.832562 3.385203 2.217925 18 H 3.865502 4.894946 3.454278 4.251912 2.192746 19 O 3.732916 4.521105 4.138299 5.163696 3.526319 20 O 4.061422 5.102283 3.699630 4.533830 2.418890 21 C 4.673719 5.611946 4.646458 5.567546 3.594330 22 H 5.409222 6.354912 5.419912 6.372166 4.271459 23 H 4.962396 5.806151 4.977485 5.831712 4.118146 6 7 8 9 10 6 H 0.000000 7 C 3.726386 0.000000 8 H 4.836984 1.112430 0.000000 9 C 2.217071 2.562406 3.554809 0.000000 10 H 2.556092 3.392818 4.315284 1.105771 0.000000 11 C 3.562842 1.548471 2.214404 1.604718 2.267053 12 H 4.232667 2.209704 2.568631 2.261578 2.430099 13 C 3.519863 1.560312 2.195015 2.947756 4.007934 14 H 4.263118 2.207860 2.476040 3.999233 5.026726 15 H 4.143546 2.181455 2.557201 3.235385 4.322125 16 C 2.201940 2.555078 3.517855 2.514785 3.509766 17 H 2.499409 3.345226 4.227753 3.492914 4.386013 18 H 2.547848 3.275552 4.178746 2.701948 3.691474 19 O 4.420832 2.479464 2.808916 2.388955 3.065005 20 O 2.823733 3.352404 4.234394 1.437129 2.109572 21 C 4.157838 3.647259 4.239917 2.323619 2.821362 22 H 4.790449 4.235210 4.729242 3.223271 3.830903 23 H 4.664555 4.061019 4.567262 2.629469 2.726188 11 12 13 14 15 11 C 0.000000 12 H 1.117195 0.000000 13 C 2.525375 3.513673 0.000000 14 H 3.496431 4.375518 1.110848 0.000000 15 H 2.692177 3.730340 1.114405 1.792714 0.000000 16 C 3.002664 4.017364 1.561227 2.245074 2.176465 17 H 4.033551 4.991118 2.253957 2.448719 2.968686 18 H 3.353023 4.432752 2.173538 2.928502 2.234673 19 O 1.409806 2.044971 2.945216 3.924162 2.530457 20 O 2.354875 3.178160 3.226787 4.319802 3.064622 21 C 2.416842 3.051539 3.727714 4.801849 3.244095 22 H 3.247497 3.978233 3.993552 4.980680 3.253799 23 H 2.594060 2.807296 4.502320 5.578607 4.126033 16 17 18 19 20 16 C 0.000000 17 H 1.114619 0.000000 18 H 1.114945 1.799513 0.000000 19 O 3.556330 4.653772 3.507504 0.000000 20 O 2.720513 3.740931 2.295292 2.261786 0.000000 21 C 3.735804 4.821761 3.293054 1.573022 1.381876 22 H 4.055936 5.079488 3.389007 2.150734 2.026634 23 H 4.570362 5.667352 4.270713 1.894855 2.128984 21 22 23 21 C 0.000000 22 H 1.075721 0.000000 23 H 1.111829 1.955842 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 -1.978105 -0.818983 -0.647345 2 1 0 -2.715154 -1.536971 -0.979326 3 6 0 -1.997298 0.505314 -0.883929 4 1 0 -2.752492 1.046225 -1.437910 5 6 0 -0.850019 1.275524 -0.265857 6 1 0 -0.930481 2.372937 -0.438457 7 6 0 -0.795126 -1.301147 0.168781 8 1 0 -0.826734 -2.396516 0.360278 9 6 0 0.455999 0.691564 -0.845965 10 1 0 0.635042 0.976866 -1.899186 11 6 0 0.463625 -0.899704 -0.638778 12 1 0 0.495618 -1.433100 -1.619895 13 6 0 -0.777613 -0.540392 1.530955 14 1 0 -1.586181 -0.915810 2.193724 15 1 0 0.192342 -0.755366 2.035804 16 6 0 -0.851218 0.998820 1.280280 17 1 0 -1.730219 1.489638 1.758642 18 1 0 0.068448 1.453025 1.717334 19 8 0 1.676690 -1.166656 0.028129 20 8 0 1.547194 1.091239 -0.000451 21 6 0 2.550469 0.140971 -0.003796 22 1 0 3.103451 0.174082 0.918316 23 1 0 2.931006 -0.183472 -0.996818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0195146 1.1536033 1.0498611 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 387.7722905271 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.003855 -0.008851 0.003470 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.882998067865E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9977 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 0.002403906 0.004118041 0.000155659 2 1 0.001585377 0.000373208 0.000281291 3 6 -0.002986709 -0.003852857 0.001010160 4 1 0.000356427 -0.001937705 0.000475330 5 6 0.005996572 0.001205681 0.011797607 6 1 -0.001011728 -0.003221210 -0.001882839 7 6 0.002328938 -0.003410070 0.008514996 8 1 0.002047486 0.001337590 -0.002044983 9 6 -0.022380847 -0.009920813 -0.001438345 10 1 0.003513440 -0.001295069 0.003088679 11 6 -0.000188632 0.018137636 -0.009691909 12 1 0.002503013 -0.000807047 0.003946937 13 6 0.002611780 0.007093758 -0.001984370 14 1 0.004442720 0.003435801 -0.005468587 15 1 -0.003934877 0.000902735 0.000353876 16 6 -0.004784488 -0.004163120 -0.003038093 17 1 -0.000809600 -0.007715575 -0.006487670 18 1 -0.003201037 0.003825333 0.000823277 19 8 0.021300380 -0.008840511 0.010587619 20 8 0.025421526 0.022527315 0.000761792 21 6 -0.068419261 -0.023295188 -0.006951848 22 1 0.005241544 -0.001401842 -0.000832801 23 1 0.027964069 0.006903909 -0.001975778 ------------------------------------------------------------------- Cartesian Forces: Max 0.068419261 RMS 0.011836096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029028474 RMS 0.004548849 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.23D-02 DEPred=-9.65D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 4.9698D+00 1.3782D+00 Trust test= 1.27D+00 RLast= 4.59D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00717 0.00906 0.01244 0.01483 0.01743 Eigenvalues --- 0.01880 0.03228 0.03619 0.04032 0.04171 Eigenvalues --- 0.04418 0.04729 0.04983 0.05340 0.05506 Eigenvalues --- 0.05667 0.05760 0.05838 0.06214 0.07018 Eigenvalues --- 0.07278 0.07452 0.08170 0.08374 0.08770 Eigenvalues --- 0.08892 0.09191 0.09732 0.10805 0.11178 Eigenvalues --- 0.11373 0.12440 0.14484 0.15861 0.15992 Eigenvalues --- 0.16216 0.18407 0.19296 0.21839 0.22574 Eigenvalues --- 0.23892 0.24198 0.26130 0.30606 0.35260 Eigenvalues --- 0.36799 0.37182 0.37222 0.37230 0.37230 Eigenvalues --- 0.37233 0.37336 0.37475 0.37907 0.38443 Eigenvalues --- 0.39731 0.44720 0.46708 0.51753 0.56354 Eigenvalues --- 0.71842 1.14263 1.45420 RFO step: Lambda=-7.89688941D-03 EMin= 7.16823571D-03 Quartic linear search produced a step of 0.46979. Iteration 1 RMS(Cart)= 0.02693073 RMS(Int)= 0.00100582 Iteration 2 RMS(Cart)= 0.00083821 RMS(Int)= 0.00066778 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00066778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 -0.00163 -0.00309 -0.00602 -0.00911 2.03403 R2 2.54244 -0.00764 0.00495 -0.01297 -0.00815 2.53429 R3 2.86466 -0.00153 -0.00116 -0.00357 -0.00480 2.85985 R4 2.04387 -0.00199 -0.00384 -0.00770 -0.01155 2.03233 R5 2.86060 -0.00168 -0.00174 0.00078 -0.00100 2.85960 R6 2.10480 -0.00322 -0.00038 -0.01444 -0.01483 2.08997 R7 2.91730 -0.00036 -0.00780 0.00301 -0.00478 2.91252 R8 2.96820 -0.00912 -0.00472 -0.02734 -0.03202 2.93618 R9 2.10219 -0.00245 0.00016 -0.01095 -0.01079 2.09139 R10 2.92619 0.00002 -0.00606 0.00257 -0.00344 2.92274 R11 2.94856 -0.00699 -0.00383 -0.02005 -0.02390 2.92466 R12 2.08960 -0.00322 -0.00442 -0.00920 -0.01362 2.07599 R13 3.03248 -0.00611 -0.02136 -0.02760 -0.04920 2.98328 R14 2.71578 0.00561 0.02568 0.01749 0.04362 2.75940 R15 2.11119 -0.00450 -0.00168 -0.01305 -0.01473 2.09646 R16 2.66415 0.01019 0.01607 0.02793 0.04353 2.70767 R17 2.09920 -0.00720 -0.00273 -0.03114 -0.03387 2.06533 R18 2.10592 -0.00323 -0.00576 -0.00874 -0.01450 2.09142 R19 2.95029 -0.01132 0.00214 -0.04939 -0.04721 2.90308 R20 2.10632 -0.00955 -0.00270 -0.04107 -0.04377 2.06255 R21 2.10694 -0.00391 -0.00688 -0.01082 -0.01770 2.08924 R22 2.97258 -0.01761 0.00423 -0.03695 -0.03246 2.94012 R23 2.61137 0.01255 0.00679 -0.00060 0.00628 2.61765 R24 2.03282 0.00347 -0.01112 0.01057 -0.00056 2.03226 R25 2.10105 -0.00318 -0.00306 0.00439 0.00133 2.10239 A1 2.20178 -0.00033 0.00372 -0.00392 -0.00018 2.20160 A2 2.07839 0.00014 -0.00171 0.00284 0.00114 2.07953 A3 2.00301 0.00019 -0.00190 0.00103 -0.00099 2.00202 A4 2.20471 -0.00025 0.00284 -0.00595 -0.00310 2.20160 A5 2.00227 -0.00025 -0.00141 0.00360 0.00212 2.00439 A6 2.07586 0.00049 -0.00119 0.00219 0.00102 2.07688 A7 1.96415 -0.00020 -0.00636 0.00436 -0.00208 1.96207 A8 1.87055 0.00028 0.00636 -0.01654 -0.01035 1.86020 A9 1.88778 -0.00087 -0.00068 -0.00833 -0.00893 1.87886 A10 1.95582 -0.00008 -0.00180 -0.00396 -0.00576 1.95006 A11 1.90293 0.00144 0.01048 0.01942 0.02981 1.93273 A12 1.87959 -0.00066 -0.00839 0.00440 -0.00402 1.87557 A13 1.96459 -0.00039 -0.00487 0.00569 0.00081 1.96540 A14 1.84537 0.00121 0.00606 -0.00953 -0.00357 1.84179 A15 1.90042 -0.00152 -0.00227 -0.00719 -0.00939 1.89103 A16 1.94781 -0.00097 -0.00360 -0.00475 -0.00834 1.93947 A17 1.90723 0.00178 0.00878 0.01425 0.02296 1.93019 A18 1.89628 -0.00018 -0.00445 0.00050 -0.00391 1.89237 A19 1.97937 0.00132 0.00570 0.00598 0.00952 1.98889 A20 1.90774 0.00076 0.00622 0.00786 0.01420 1.92194 A21 1.89238 -0.00364 -0.01756 -0.00327 -0.02096 1.87142 A22 1.95849 -0.00014 0.01040 0.02465 0.03421 1.99271 A23 1.94516 -0.00002 -0.01805 -0.03637 -0.05499 1.89017 A24 1.76828 0.00160 0.01426 -0.00003 0.01458 1.78286 A25 1.89711 -0.00179 0.00116 0.00108 0.00204 1.89915 A26 1.93638 0.00123 0.01306 0.00137 0.01298 1.94936 A27 1.98631 -0.00164 -0.01879 -0.03542 -0.05432 1.93199 A28 1.93927 0.00075 0.00889 0.03238 0.04090 1.98017 A29 1.82651 0.00367 0.00189 0.01223 0.01323 1.83974 A30 1.87589 -0.00206 -0.00606 -0.00961 -0.01569 1.86020 A31 1.92615 0.00052 -0.00360 0.00782 0.00396 1.93011 A32 1.88726 -0.00095 0.01461 -0.01275 0.00096 1.88822 A33 1.91770 0.00105 -0.00032 0.01128 0.01104 1.92874 A34 1.87345 0.00029 -0.01310 0.00207 -0.01047 1.86298 A35 1.97651 -0.00212 -0.00214 -0.04046 -0.04249 1.93402 A36 1.87964 0.00123 0.00566 0.03327 0.03846 1.91810 A37 1.90890 0.00169 -0.00110 0.01138 0.01017 1.91906 A38 1.92355 0.00001 -0.00569 0.00827 0.00219 1.92574 A39 1.88964 -0.00064 0.01802 -0.00869 0.00818 1.89783 A40 1.98494 -0.00216 -0.00304 -0.04368 -0.04660 1.93834 A41 1.87529 0.00096 0.00832 0.03570 0.04331 1.91860 A42 1.87850 0.00017 -0.01473 -0.00138 -0.01536 1.86314 A43 1.88699 -0.00592 -0.00243 -0.01650 -0.01906 1.86793 A44 1.93756 -0.01140 -0.01251 -0.00224 -0.01630 1.92126 A45 1.73991 0.00941 0.01134 0.01694 0.02930 1.76920 A46 1.86893 -0.00089 -0.01258 -0.02225 -0.03574 1.83319 A47 1.53646 0.02458 0.02471 0.02381 0.05206 1.58852 A48 1.92834 -0.00616 0.03210 -0.01246 0.02006 1.94841 A49 2.03904 -0.00209 -0.10549 0.04607 -0.06152 1.97752 A50 2.21260 -0.00775 0.05662 -0.03950 0.01627 2.22887 D1 0.00275 -0.00018 -0.00021 -0.00291 -0.00312 -0.00038 D2 3.11563 -0.00050 0.00779 -0.00973 -0.00196 3.11367 D3 -3.13525 0.00007 -0.00942 0.01142 0.00201 -3.13325 D4 -0.02237 -0.00025 -0.00142 0.00461 0.00317 -0.01920 D5 -0.01738 0.00038 0.00201 0.01576 0.01776 0.00037 D6 2.11345 -0.00024 -0.00125 0.00691 0.00559 2.11904 D7 -2.13499 -0.00056 -0.00434 -0.00099 -0.00527 -2.14026 D8 3.12089 0.00015 0.01059 0.00250 0.01301 3.13390 D9 -1.03146 -0.00047 0.00733 -0.00635 0.00084 -1.03062 D10 1.00328 -0.00079 0.00424 -0.01425 -0.01002 0.99327 D11 -3.08872 -0.00020 -0.01099 -0.01486 -0.02576 -3.11448 D12 1.03666 -0.00017 -0.00913 -0.00104 -0.01004 1.02662 D13 -0.98546 0.00089 -0.00230 0.00652 0.00418 -0.98127 D14 0.02644 -0.00051 -0.00351 -0.02128 -0.02476 0.00168 D15 -2.13136 -0.00048 -0.00165 -0.00746 -0.00905 -2.14041 D16 2.12971 0.00059 0.00518 0.00010 0.00518 2.13489 D17 1.27900 0.00138 0.03044 0.03548 0.06603 1.34503 D18 -0.92058 -0.00002 0.00817 -0.00778 0.00036 -0.92023 D19 -2.83387 -0.00046 -0.00303 -0.00989 -0.01286 -2.84673 D20 -0.88391 0.00149 0.03514 0.04408 0.07933 -0.80457 D21 -3.08349 0.00009 0.01287 0.00081 0.01366 -3.06983 D22 1.28641 -0.00035 0.00168 -0.00130 0.00045 1.28686 D23 -2.97663 0.00018 0.02874 0.01961 0.04859 -2.92804 D24 1.10697 -0.00122 0.00647 -0.02365 -0.01708 1.08989 D25 -0.80632 -0.00166 -0.00472 -0.02577 -0.03030 -0.83661 D26 0.97405 -0.00014 0.00242 -0.00619 -0.00367 0.97037 D27 -1.22039 0.00141 0.01118 0.03565 0.04684 -1.17354 D28 3.01243 0.00157 0.02138 0.03775 0.05934 3.07177 D29 3.11510 -0.00004 0.00063 0.00583 0.00652 3.12162 D30 0.92067 0.00150 0.00939 0.04767 0.05703 0.97770 D31 -1.12970 0.00166 0.01958 0.04977 0.06953 -1.06017 D32 -1.04217 0.00032 -0.00033 0.01514 0.01486 -1.02731 D33 3.04658 0.00186 0.00843 0.05697 0.06537 3.11195 D34 0.99621 0.00202 0.01863 0.05908 0.07787 1.07408 D35 1.02212 -0.00033 -0.00007 -0.00216 -0.00206 1.02006 D36 -1.11521 -0.00087 -0.01981 -0.04424 -0.06418 -1.17939 D37 3.04981 0.00208 -0.00836 -0.00729 -0.01583 3.03398 D38 -3.11951 -0.00059 -0.00419 -0.00419 -0.00822 -3.12773 D39 1.02635 -0.00113 -0.02393 -0.04626 -0.07034 0.95601 D40 -1.09182 0.00182 -0.01248 -0.00931 -0.02198 -1.11380 D41 -1.01543 0.00089 0.00154 0.01090 0.01252 -1.00291 D42 3.13043 0.00036 -0.01820 -0.03117 -0.04960 3.08083 D43 1.01226 0.00331 -0.00675 0.00578 -0.00125 1.01102 D44 1.28282 -0.00162 -0.01034 -0.03410 -0.04447 1.23835 D45 -2.95601 -0.00154 -0.01946 -0.03471 -0.05431 -3.01032 D46 -0.90892 -0.00002 -0.00476 0.00411 -0.00077 -0.90969 D47 -0.86945 -0.00130 -0.00848 -0.04563 -0.05409 -0.92354 D48 1.17490 -0.00122 -0.01760 -0.04623 -0.06394 1.11097 D49 -3.06119 0.00030 -0.00291 -0.00741 -0.01039 -3.07159 D50 -2.99844 -0.00110 -0.00675 -0.04890 -0.05561 -3.05405 D51 -0.95409 -0.00101 -0.01588 -0.04950 -0.06545 -1.01954 D52 1.09300 0.00050 -0.00118 -0.01068 -0.01191 1.08110 D53 -0.07298 0.00037 -0.00529 0.00982 0.00444 -0.06853 D54 2.06260 0.00119 0.01707 0.03314 0.05036 2.11296 D55 -2.20113 0.00117 0.01520 0.04406 0.05983 -2.14130 D56 -2.28449 -0.00185 -0.02449 -0.02235 -0.04725 -2.33174 D57 -0.14891 -0.00102 -0.00213 0.00098 -0.00134 -0.15025 D58 1.87055 -0.00104 -0.00400 0.01190 0.00813 1.87868 D59 1.92207 -0.00268 -0.01604 0.00909 -0.00670 1.91537 D60 -2.22554 -0.00186 0.00632 0.03242 0.03921 -2.18632 D61 -0.20608 -0.00188 0.00445 0.04334 0.04868 -0.15740 D62 2.60663 -0.00171 -0.00918 -0.03281 -0.04336 2.56327 D63 -1.48602 -0.00267 -0.02896 -0.05262 -0.08044 -1.56647 D64 0.60014 -0.00194 -0.01652 -0.04036 -0.05784 0.54230 D65 -2.25874 -0.00115 0.01094 -0.02669 -0.01548 -2.27422 D66 -0.19016 -0.00185 0.00324 -0.03653 -0.03336 -0.22352 D67 1.87294 -0.00012 0.01158 0.00222 0.01286 1.88580 D68 -0.04642 0.00026 0.00138 0.00061 0.00202 -0.04440 D69 2.11225 0.00003 -0.00918 -0.01117 -0.02017 2.09208 D70 -2.09386 -0.00041 -0.02373 -0.01507 -0.03933 -2.13319 D71 -2.20912 0.00032 0.00792 0.01111 0.01895 -2.19017 D72 -0.05045 0.00008 -0.00264 -0.00067 -0.00324 -0.05368 D73 2.02663 -0.00036 -0.01719 -0.00457 -0.02240 2.00423 D74 2.00542 0.00040 0.02172 0.01065 0.03284 2.03826 D75 -2.11910 0.00017 0.01116 -0.00113 0.01065 -2.10844 D76 -0.04202 -0.00027 -0.00339 -0.00504 -0.00851 -0.05053 D77 0.53469 0.00451 -0.00715 0.01873 0.01052 0.54520 D78 2.54322 0.00140 0.02886 0.00477 0.03217 2.57539 D79 -1.50540 0.00190 0.09571 -0.03301 0.06048 -1.44493 D80 -0.70408 -0.00336 0.01993 0.01021 0.03060 -0.67348 D81 -2.66672 -0.00474 0.01899 0.03132 0.04947 -2.61725 D82 0.91406 0.02903 0.03881 0.05499 0.08975 1.00381 Item Value Threshold Converged? Maximum Force 0.029028 0.000450 NO RMS Force 0.004549 0.000300 NO Maximum Displacement 0.118507 0.001800 NO RMS Displacement 0.027093 0.001200 NO Predicted change in Energy=-5.813679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.006752 -1.130236 -0.104930 2 1 0 -7.077612 -1.208429 -0.180404 3 6 0 -5.286996 -0.003070 -0.204736 4 1 0 -5.676080 0.985000 -0.374880 5 6 0 -3.795790 -0.182543 -0.020406 6 1 0 -3.244849 0.774368 -0.083237 7 6 0 -5.192387 -2.380469 0.148076 8 1 0 -5.820631 -3.287707 0.232058 9 6 0 -3.335448 -1.178178 -1.103093 10 1 0 -3.247915 -0.737857 -2.105738 11 6 0 -4.215889 -2.487325 -1.046560 12 1 0 -4.750161 -2.701464 -1.994960 13 6 0 -4.364920 -2.169977 1.438913 14 1 0 -5.014772 -2.178256 2.317610 15 1 0 -3.670890 -3.025170 1.547632 16 6 0 -3.569694 -0.857910 1.360510 17 1 0 -3.853668 -0.178463 2.166108 18 1 0 -2.490320 -1.063597 1.482789 19 8 0 -3.288618 -3.561478 -0.848082 20 8 0 -2.021339 -1.674093 -0.703835 21 6 0 -1.865757 -2.989219 -1.110059 22 1 0 -1.218976 -3.535247 -0.446683 23 1 0 -1.990019 -3.128728 -2.206795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076361 0.000000 3 C 1.341086 2.158654 0.000000 4 H 2.157878 2.610218 1.075461 0.000000 5 C 2.406993 3.442150 1.513236 2.241494 0.000000 6 H 3.355010 4.316364 2.188501 2.457704 1.105967 7 C 1.513368 2.244026 2.405297 3.440032 2.609549 8 H 2.191548 2.464452 3.356248 4.318019 3.715611 9 C 2.852103 3.854357 2.448769 3.269280 1.541238 10 H 3.430507 4.312184 2.882981 3.443849 2.226466 11 C 2.436298 3.251963 2.833278 3.826271 2.557635 12 H 2.760433 3.307385 3.282442 4.131828 3.339858 13 C 2.481959 3.302342 2.871810 3.868186 2.530497 14 H 2.819763 3.381707 3.341821 4.206306 3.306827 15 H 3.431907 4.229943 3.849115 4.878350 3.248827 16 C 2.856733 3.847436 2.475858 3.293138 1.553760 17 H 3.270971 4.118345 2.775985 3.336383 2.187284 18 H 3.858832 4.881643 3.434218 4.218619 2.177178 19 O 3.721755 4.509890 4.131547 5.156971 3.515604 20 O 4.066692 5.104578 3.702153 4.531679 2.416707 21 C 4.649079 5.585598 4.630505 5.554589 3.576283 22 H 5.368768 6.309406 5.392922 6.348509 4.249978 23 H 4.954387 5.803225 4.964680 5.819426 4.089146 6 7 8 9 10 6 H 0.000000 7 C 3.714755 0.000000 8 H 4.820220 1.106718 0.000000 9 C 2.204711 2.541486 3.522624 0.000000 10 H 2.525341 3.399827 4.311137 1.098564 0.000000 11 C 3.536885 1.546649 2.202425 1.578683 2.262625 12 H 4.242883 2.211606 2.539527 2.262132 2.474827 13 C 3.498666 1.547666 2.196569 2.916380 3.982866 14 H 4.196985 2.186165 2.495960 3.939732 4.976198 15 H 4.156650 2.165491 2.533979 3.248114 4.331031 16 C 2.203239 2.534031 3.499148 2.495352 3.483222 17 H 2.517559 3.273141 4.156548 3.457695 4.350693 18 H 2.529795 3.288887 4.195470 2.722894 3.682062 19 O 4.403006 2.451825 2.766359 2.397361 3.091309 20 O 2.806614 3.358610 4.232525 1.460212 2.084793 21 C 4.137734 3.608316 4.187052 2.332361 2.823184 22 H 4.775881 4.180340 4.658025 3.235135 3.833334 23 H 4.617170 4.044808 4.543883 2.613998 2.703476 11 12 13 14 15 11 C 0.000000 12 H 1.109398 0.000000 13 C 2.510079 3.496051 0.000000 14 H 3.471510 4.352243 1.092925 0.000000 15 H 2.704836 3.717469 1.106731 1.765262 0.000000 16 C 2.977675 4.006417 1.536245 2.178899 2.177676 17 H 3.972819 4.948103 2.180899 2.317388 2.918846 18 H 3.376714 4.459173 2.177183 2.883097 2.290354 19 O 1.432839 2.047208 2.885315 3.861931 2.484593 20 O 2.365345 3.188881 3.213975 4.282983 3.100892 21 C 2.403965 3.030782 3.662544 4.724709 3.212962 22 H 3.231018 3.944822 3.913617 4.887823 3.201461 23 H 2.590761 2.801038 4.455395 5.524742 4.114824 16 17 18 19 20 16 C 0.000000 17 H 1.091457 0.000000 18 H 1.105580 1.763266 0.000000 19 O 3.502308 4.566116 3.508510 0.000000 20 O 2.706488 3.718993 2.318182 2.277943 0.000000 21 C 3.680977 4.752411 3.289523 1.555843 1.385200 22 H 3.994992 5.003627 3.383524 2.108371 2.042990 23 H 4.514162 5.594599 4.257710 1.928662 2.091850 21 22 23 21 C 0.000000 22 H 1.075426 0.000000 23 H 1.112534 1.964117 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 -1.982429 -0.802449 -0.636997 2 1 0 -2.724392 -1.508953 -0.966990 3 6 0 -2.007767 0.523205 -0.838272 4 1 0 -2.772914 1.071256 -1.358663 5 6 0 -0.848196 1.281011 -0.229168 6 1 0 -0.923304 2.371823 -0.395453 7 6 0 -0.783968 -1.301372 0.140852 8 1 0 -0.802002 -2.397375 0.293427 9 6 0 0.434864 0.695986 -0.851194 10 1 0 0.631853 1.041686 -1.875172 11 6 0 0.452368 -0.873743 -0.684210 12 1 0 0.510854 -1.419737 -1.648178 13 6 0 -0.743899 -0.563113 1.500498 14 1 0 -1.554586 -0.906297 2.148183 15 1 0 0.203341 -0.826356 2.008721 16 6 0 -0.819553 0.956777 1.290116 17 1 0 -1.696766 1.377949 1.784472 18 1 0 0.064716 1.444025 1.740635 19 8 0 1.661517 -1.167582 0.026174 20 8 0 1.551877 1.107500 -0.005524 21 6 0 2.527850 0.124571 0.004844 22 1 0 3.069043 0.112953 0.934100 23 1 0 2.911376 -0.125562 -1.009096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405299 1.1677944 1.0592830 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 388.9675512307 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009916 -0.003719 0.000202 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.951400477866E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9975 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 -0.001365582 0.001624379 0.000108529 2 1 -0.001257359 0.000073573 -0.000056185 3 6 -0.002132683 0.000423597 -0.000024533 4 1 -0.000665636 0.001483349 -0.000135048 5 6 0.001169683 0.001599014 0.002703573 6 1 0.001379421 0.000128270 -0.000495927 7 6 -0.002078470 -0.001744631 0.001293971 8 1 0.000414654 -0.001153880 -0.000352789 9 6 -0.002810369 -0.010380215 0.000201722 10 1 0.000192348 0.000254876 -0.000819438 11 6 0.003940098 0.002156579 -0.003730639 12 1 0.001382601 0.000846192 0.001073299 13 6 0.000885913 -0.003507307 -0.000243538 14 1 -0.003621908 -0.000097811 0.003229882 15 1 0.000829791 -0.001415638 0.000105682 16 6 0.002794845 0.001298766 -0.002158485 17 1 -0.001867695 0.003942823 0.003421245 18 1 0.001681370 0.000068841 0.000250646 19 8 0.019079485 0.003603622 0.004728863 20 8 0.014326873 0.022079454 0.001780159 21 6 -0.066103746 -0.022873432 -0.009419834 22 1 0.007507370 -0.000251155 -0.001342610 23 1 0.026318995 0.001840734 -0.000118547 ------------------------------------------------------------------- Cartesian Forces: Max 0.066103746 RMS 0.010151283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024988010 RMS 0.003840232 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.84D-03 DEPred=-5.81D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 4.9698D+00 1.2190D+00 Trust test= 1.18D+00 RLast= 4.06D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.00903 0.01230 0.01482 0.01743 Eigenvalues --- 0.01952 0.03144 0.03583 0.03957 0.04116 Eigenvalues --- 0.04386 0.04748 0.05016 0.05348 0.05473 Eigenvalues --- 0.05611 0.05648 0.05976 0.06467 0.06942 Eigenvalues --- 0.07298 0.07504 0.08479 0.08587 0.08750 Eigenvalues --- 0.08993 0.09296 0.09412 0.10818 0.10890 Eigenvalues --- 0.11441 0.12392 0.14402 0.15882 0.15989 Eigenvalues --- 0.16226 0.18520 0.19315 0.21605 0.22540 Eigenvalues --- 0.23953 0.24209 0.27147 0.30438 0.34864 Eigenvalues --- 0.36766 0.37185 0.37224 0.37230 0.37231 Eigenvalues --- 0.37232 0.37353 0.37548 0.38059 0.38538 Eigenvalues --- 0.39926 0.44572 0.46181 0.51335 0.57298 Eigenvalues --- 0.70422 1.08467 1.47268 RFO step: Lambda=-4.51582425D-03 EMin= 6.98189308D-03 Quartic linear search produced a step of 0.33597. Iteration 1 RMS(Cart)= 0.02107828 RMS(Int)= 0.00055927 Iteration 2 RMS(Cart)= 0.00058428 RMS(Int)= 0.00029202 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00029202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03403 0.00125 -0.00306 0.00237 -0.00069 2.03333 R2 2.53429 0.00072 -0.00274 0.01227 0.00956 2.54384 R3 2.85985 0.00330 -0.00161 0.00776 0.00612 2.86597 R4 2.03233 0.00162 -0.00388 0.00295 -0.00093 2.03139 R5 2.85960 0.00311 -0.00034 0.00647 0.00618 2.86578 R6 2.08997 0.00083 -0.00498 0.00145 -0.00353 2.08645 R7 2.91252 0.00481 -0.00161 0.00314 0.00154 2.91406 R8 2.93618 0.00166 -0.01076 -0.00014 -0.01091 2.92527 R9 2.09139 0.00068 -0.00363 0.00182 -0.00180 2.08959 R10 2.92274 0.00501 -0.00116 0.00445 0.00328 2.92602 R11 2.92466 0.00264 -0.00803 0.00444 -0.00359 2.92108 R12 2.07599 0.00087 -0.00458 0.00113 -0.00345 2.07254 R13 2.98328 -0.00056 -0.01653 -0.05300 -0.06988 2.91339 R14 2.75940 -0.00137 0.01466 0.02286 0.03770 2.79710 R15 2.09646 -0.00175 -0.00495 -0.00757 -0.01252 2.08393 R16 2.70767 0.00131 0.01462 0.00982 0.02413 2.73180 R17 2.06533 0.00475 -0.01138 0.01843 0.00705 2.07238 R18 2.09142 0.00162 -0.00487 0.00081 -0.00407 2.08735 R19 2.90308 0.00583 -0.01586 0.03186 0.01598 2.91906 R20 2.06255 0.00547 -0.01471 0.02135 0.00665 2.06920 R21 2.08924 0.00166 -0.00595 -0.00012 -0.00606 2.08318 R22 2.94012 -0.01949 -0.01091 -0.00221 -0.01288 2.92723 R23 2.61765 0.01401 0.00211 0.03074 0.03310 2.65075 R24 2.03226 0.00381 -0.00019 0.01355 0.01337 2.04563 R25 2.10239 -0.00305 0.00045 -0.02416 -0.02371 2.07867 A1 2.20160 -0.00025 -0.00006 0.00531 0.00532 2.20692 A2 2.07953 0.00007 0.00038 -0.00166 -0.00121 2.07832 A3 2.00202 0.00018 -0.00033 -0.00362 -0.00409 1.99794 A4 2.20160 -0.00002 -0.00104 0.00622 0.00521 2.20681 A5 2.00439 -0.00007 0.00071 -0.00352 -0.00289 2.00150 A6 2.07688 0.00010 0.00034 -0.00256 -0.00219 2.07468 A7 1.96207 0.00023 -0.00070 0.00105 0.00032 1.96238 A8 1.86020 -0.00030 -0.00348 0.00124 -0.00226 1.85794 A9 1.87886 -0.00027 -0.00300 -0.00682 -0.00982 1.86903 A10 1.95006 -0.00032 -0.00194 -0.01278 -0.01485 1.93521 A11 1.93273 -0.00033 0.01001 0.00864 0.01868 1.95141 A12 1.87557 0.00103 -0.00135 0.00891 0.00754 1.88311 A13 1.96540 0.00019 0.00027 0.00422 0.00458 1.96998 A14 1.84179 0.00003 -0.00120 0.00505 0.00370 1.84549 A15 1.89103 -0.00046 -0.00316 -0.00646 -0.00962 1.88140 A16 1.93947 -0.00056 -0.00280 -0.01038 -0.01320 1.92627 A17 1.93019 -0.00018 0.00771 0.00619 0.01384 1.94402 A18 1.89237 0.00102 -0.00131 0.00121 0.00005 1.89242 A19 1.98889 0.00019 0.00320 -0.00036 0.00153 1.99042 A20 1.92194 0.00064 0.00477 0.00781 0.01260 1.93453 A21 1.87142 -0.00194 -0.00704 -0.02297 -0.03002 1.84140 A22 1.99271 -0.00061 0.01150 0.00508 0.01639 2.00910 A23 1.89017 0.00062 -0.01848 -0.00787 -0.02678 1.86339 A24 1.78286 0.00107 0.00490 0.01745 0.02234 1.80520 A25 1.89915 -0.00027 0.00069 0.01085 0.01144 1.91058 A26 1.94936 0.00016 0.00436 0.00646 0.00991 1.95927 A27 1.93199 0.00047 -0.01825 -0.02272 -0.04090 1.89109 A28 1.98017 -0.00019 0.01374 -0.00151 0.01205 1.99222 A29 1.83974 0.00126 0.00445 0.00516 0.00912 1.84886 A30 1.86020 -0.00136 -0.00527 0.00021 -0.00507 1.85513 A31 1.93011 -0.00045 0.00133 -0.01237 -0.01119 1.91892 A32 1.88822 0.00030 0.00032 0.01090 0.01092 1.89914 A33 1.92874 -0.00088 0.00371 -0.00743 -0.00371 1.92504 A34 1.86298 -0.00002 -0.00352 -0.00208 -0.00537 1.85760 A35 1.93402 0.00094 -0.01427 0.01149 -0.00281 1.93121 A36 1.91810 0.00014 0.01292 -0.00024 0.01251 1.93061 A37 1.91906 -0.00045 0.00342 -0.00482 -0.00154 1.91752 A38 1.92574 -0.00058 0.00074 -0.01286 -0.01226 1.91348 A39 1.89783 0.00026 0.00275 0.01188 0.01416 1.91198 A40 1.93834 0.00091 -0.01566 0.00902 -0.00666 1.93168 A41 1.91860 -0.00015 0.01455 0.00123 0.01554 1.93414 A42 1.86314 0.00002 -0.00516 -0.00424 -0.00909 1.85405 A43 1.86793 -0.00153 -0.00640 -0.00181 -0.00857 1.85936 A44 1.92126 -0.00955 -0.00548 -0.02013 -0.02632 1.89494 A45 1.76920 0.00651 0.00984 -0.00563 0.00446 1.77366 A46 1.83319 0.00203 -0.01201 -0.03574 -0.04807 1.78513 A47 1.58852 0.02236 0.01749 0.04835 0.06613 1.65465 A48 1.94841 -0.00687 0.00674 -0.00168 0.00532 1.95373 A49 1.97752 0.00013 -0.02067 0.03231 0.01038 1.98791 A50 2.22887 -0.00975 0.00547 -0.03336 -0.02766 2.20121 D1 -0.00038 -0.00003 -0.00105 0.00055 -0.00053 -0.00091 D2 3.11367 0.00039 -0.00066 0.00635 0.00561 3.11928 D3 -3.13325 -0.00052 0.00067 -0.00406 -0.00341 -3.13666 D4 -0.01920 -0.00010 0.00106 0.00173 0.00273 -0.01648 D5 0.00037 0.00021 0.00597 0.01603 0.02196 0.02234 D6 2.11904 -0.00035 0.00188 0.00906 0.01082 2.12986 D7 -2.14026 0.00063 -0.00177 0.00996 0.00821 -2.13206 D8 3.13390 0.00066 0.00437 0.02034 0.02465 -3.12463 D9 -1.03062 0.00011 0.00028 0.01336 0.01351 -1.01711 D10 0.99327 0.00109 -0.00336 0.01427 0.01089 1.00416 D11 -3.11448 -0.00066 -0.00865 -0.02367 -0.03229 3.13642 D12 1.02662 -0.00021 -0.00337 -0.00924 -0.01252 1.01410 D13 -0.98127 -0.00112 0.00140 -0.01685 -0.01543 -0.99670 D14 0.00168 -0.00027 -0.00832 -0.01817 -0.02652 -0.02484 D15 -2.14041 0.00018 -0.00304 -0.00373 -0.00675 -2.14716 D16 2.13489 -0.00073 0.00174 -0.01135 -0.00966 2.12522 D17 1.34503 -0.00020 0.02218 0.00767 0.02991 1.37494 D18 -0.92023 -0.00008 0.00012 -0.00595 -0.00592 -0.92615 D19 -2.84673 -0.00064 -0.00432 -0.01826 -0.02225 -2.86898 D20 -0.80457 -0.00010 0.02665 0.01341 0.03999 -0.76459 D21 -3.06983 0.00002 0.00459 -0.00021 0.00416 -3.06567 D22 1.28686 -0.00053 0.00015 -0.01252 -0.01217 1.27468 D23 -2.92804 -0.00017 0.01632 0.00466 0.02106 -2.90698 D24 1.08989 -0.00005 -0.00574 -0.00896 -0.01476 1.07512 D25 -0.83661 -0.00061 -0.01018 -0.02127 -0.03110 -0.86771 D26 0.97037 0.00073 -0.00123 0.01327 0.01206 0.98243 D27 -1.17354 0.00028 0.01574 0.01378 0.02949 -1.14405 D28 3.07177 0.00043 0.01994 0.01923 0.03924 3.11100 D29 3.12162 0.00063 0.00219 0.01550 0.01764 3.13926 D30 0.97770 0.00018 0.01916 0.01601 0.03508 1.01278 D31 -1.06017 0.00034 0.02336 0.02145 0.04482 -1.01535 D32 -1.02731 0.00071 0.00499 0.01080 0.01583 -1.01148 D33 3.11195 0.00025 0.02196 0.01131 0.03327 -3.13797 D34 1.07408 0.00041 0.02616 0.01675 0.04301 1.11709 D35 1.02006 -0.00028 -0.00069 -0.01151 -0.01203 1.00803 D36 -1.17939 0.00005 -0.02156 -0.02218 -0.04384 -1.22322 D37 3.03398 0.00135 -0.00532 -0.01165 -0.01730 3.01668 D38 -3.12773 -0.00035 -0.00276 -0.00913 -0.01170 -3.13943 D39 0.95601 -0.00002 -0.02363 -0.01980 -0.04351 0.91250 D40 -1.11380 0.00128 -0.00739 -0.00927 -0.01698 -1.13078 D41 -1.00291 -0.00025 0.00421 -0.00718 -0.00281 -1.00572 D42 3.08083 0.00008 -0.01666 -0.01785 -0.03462 3.04622 D43 1.01102 0.00138 -0.00042 -0.00732 -0.00808 1.00294 D44 1.23835 -0.00026 -0.01494 -0.01233 -0.02723 1.21112 D45 -3.01032 -0.00036 -0.01825 -0.01533 -0.03361 -3.04393 D46 -0.90969 -0.00053 -0.00026 -0.01327 -0.01356 -0.92325 D47 -0.92354 -0.00007 -0.01817 -0.01729 -0.03544 -0.95898 D48 1.11097 -0.00017 -0.02148 -0.02029 -0.04182 1.06915 D49 -3.07159 -0.00034 -0.00349 -0.01823 -0.02177 -3.09336 D50 -3.05405 0.00007 -0.01868 -0.00911 -0.02779 -3.08184 D51 -1.01954 -0.00004 -0.02199 -0.01211 -0.03417 -1.05371 D52 1.08110 -0.00021 -0.00400 -0.01004 -0.01412 1.06698 D53 -0.06853 0.00022 0.00149 0.01149 0.01294 -0.05560 D54 2.11296 0.00009 0.01692 0.02718 0.04416 2.15712 D55 -2.14130 -0.00088 0.02010 0.02984 0.05018 -2.09112 D56 -2.33174 -0.00009 -0.01587 0.00076 -0.01531 -2.34704 D57 -0.15025 -0.00023 -0.00045 0.01644 0.01592 -0.13433 D58 1.87868 -0.00119 0.00273 0.01910 0.02193 1.90061 D59 1.91537 -0.00120 -0.00225 -0.00289 -0.00499 1.91038 D60 -2.18632 -0.00134 0.01317 0.01280 0.02624 -2.16009 D61 -0.15740 -0.00230 0.01636 0.01546 0.03225 -0.12515 D62 2.56327 -0.00086 -0.01457 -0.00201 -0.01719 2.54608 D63 -1.56647 -0.00142 -0.02703 -0.02086 -0.04697 -1.61344 D64 0.54230 -0.00129 -0.01943 -0.00962 -0.02912 0.51318 D65 -2.27422 -0.00240 -0.00520 -0.02822 -0.03331 -2.30753 D66 -0.22352 -0.00177 -0.01121 -0.02397 -0.03538 -0.25889 D67 1.88580 -0.00202 0.00432 -0.02297 -0.01927 1.86652 D68 -0.04440 -0.00001 0.00068 0.00057 0.00122 -0.04318 D69 2.09208 -0.00044 -0.00678 -0.01293 -0.01967 2.07242 D70 -2.13319 0.00005 -0.01321 -0.01185 -0.02531 -2.15850 D71 -2.19017 0.00053 0.00637 0.01354 0.01987 -2.17030 D72 -0.05368 0.00010 -0.00109 0.00004 -0.00102 -0.05471 D73 2.00423 0.00058 -0.00753 0.00112 -0.00666 1.99756 D74 2.03826 -0.00010 0.01103 0.00926 0.02046 2.05871 D75 -2.10844 -0.00053 0.00358 -0.00424 -0.00043 -2.10888 D76 -0.05053 -0.00004 -0.00286 -0.00317 -0.00607 -0.05661 D77 0.54520 0.00363 0.00353 0.01909 0.02206 0.56726 D78 2.57539 -0.00056 0.01081 0.00224 0.01289 2.58828 D79 -1.44493 -0.00231 0.02032 -0.02446 -0.00571 -1.45063 D80 -0.67348 -0.00298 0.01028 0.00235 0.01220 -0.66128 D81 -2.61725 -0.00603 0.01662 0.04648 0.06265 -2.55460 D82 1.00381 0.02499 0.03015 0.06180 0.09145 1.09525 Item Value Threshold Converged? Maximum Force 0.024988 0.000450 NO RMS Force 0.003840 0.000300 NO Maximum Displacement 0.108154 0.001800 NO RMS Displacement 0.021127 0.001200 NO Predicted change in Energy=-2.745050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.012473 -1.127717 -0.084499 2 1 0 -7.083645 -1.208685 -0.146121 3 6 0 -5.289105 0.003441 -0.181068 4 1 0 -5.672972 0.995659 -0.335033 5 6 0 -3.792683 -0.186693 -0.024987 6 1 0 -3.235614 0.762250 -0.115650 7 6 0 -5.190160 -2.382118 0.139951 8 1 0 -5.808745 -3.296821 0.198137 9 6 0 -3.362488 -1.183330 -1.120238 10 1 0 -3.262964 -0.736489 -2.116867 11 6 0 -4.215786 -2.465967 -1.060491 12 1 0 -4.734390 -2.707089 -2.003365 13 6 0 -4.361274 -2.179328 1.428836 14 1 0 -5.023410 -2.177520 2.303039 15 1 0 -3.680891 -3.040441 1.553963 16 6 0 -3.560683 -0.860691 1.349116 17 1 0 -3.861249 -0.176883 2.149762 18 1 0 -2.483538 -1.047113 1.491350 19 8 0 -3.288589 -3.548527 -0.819347 20 8 0 -2.014266 -1.648595 -0.724389 21 6 0 -1.873388 -2.989850 -1.110144 22 1 0 -1.258385 -3.547948 -0.415809 23 1 0 -1.932786 -3.149591 -2.196848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.346145 2.165836 0.000000 4 H 2.164891 2.623894 1.074968 0.000000 5 C 2.411750 3.448126 1.516506 2.242670 0.000000 6 H 3.359151 4.323524 2.190182 2.458317 1.104100 7 C 1.516607 2.245901 2.409094 3.445010 2.607688 8 H 2.196907 2.470667 3.362373 4.327596 3.713110 9 C 2.845746 3.846630 2.449963 3.271524 1.542053 10 H 3.441421 4.324860 2.898286 3.461706 2.226845 11 C 2.443677 3.262124 2.832556 3.825249 2.538971 12 H 2.794630 3.348667 3.312921 4.168286 3.339639 13 C 2.474374 3.291495 2.866555 3.861647 2.531302 14 H 2.789385 3.343889 3.316318 4.177369 3.301179 15 H 3.432105 4.221890 3.855113 4.881269 3.263351 16 C 2.852688 3.842928 2.464879 3.277827 1.547985 17 H 3.244037 4.088953 2.739354 3.291110 2.175852 18 H 3.865641 4.885530 3.431013 4.204888 2.180244 19 O 3.717507 4.508940 4.126250 5.154557 3.490995 20 O 4.082455 5.121184 3.707964 4.530983 2.406053 21 C 4.653118 5.590051 4.635741 5.560747 3.566363 22 H 5.344964 6.283195 5.377190 6.335571 4.227700 23 H 5.019346 5.874006 5.026913 5.885443 4.117641 6 7 8 9 10 6 H 0.000000 7 C 3.711150 0.000000 8 H 4.816173 1.105764 0.000000 9 C 2.193302 2.523005 3.491293 0.000000 10 H 2.500368 3.393436 4.289003 1.096741 0.000000 11 C 3.503548 1.548385 2.193623 1.541702 2.239396 12 H 4.224466 2.215206 2.519650 2.232459 2.461959 13 C 3.507909 1.545768 2.204220 2.913307 3.982471 14 H 4.205771 2.179132 2.510019 3.932670 4.971047 15 H 4.176881 2.170417 2.536091 3.271329 4.354061 16 C 2.210236 2.536142 3.509026 2.498216 3.480962 17 H 2.530905 3.266253 4.163604 3.457542 4.344563 18 H 2.534140 3.306708 4.217889 2.758895 3.704487 19 O 4.368156 2.428319 2.729435 2.385404 3.097058 20 O 2.770276 3.372157 4.238606 1.480160 2.080909 21 C 4.113749 3.596255 4.158469 2.341161 2.832321 22 H 4.751562 4.138464 4.598453 3.242667 3.849186 23 H 4.618576 4.081682 4.558584 2.658819 2.756598 11 12 13 14 15 11 C 0.000000 12 H 1.102770 0.000000 13 C 2.509995 3.492528 0.000000 14 H 3.471137 4.348458 1.096658 0.000000 15 H 2.729744 3.724992 1.104579 1.762982 0.000000 16 C 2.968548 4.003236 1.544702 2.187139 2.192652 17 H 3.958703 4.940930 2.186217 2.318763 2.930439 18 H 3.394955 4.476035 2.193561 2.896137 2.326141 19 O 1.445607 2.049453 2.842478 3.826036 2.458587 20 O 2.372288 3.186733 3.229009 4.301166 3.147342 21 C 2.400780 3.010503 3.645948 4.715117 3.219797 22 H 3.214423 3.912798 3.860538 4.842068 3.163242 23 H 2.640215 2.842927 4.470408 5.544895 4.139609 16 17 18 19 20 16 C 0.000000 17 H 1.094974 0.000000 18 H 1.102373 1.757525 0.000000 19 O 3.464206 4.528965 3.499213 0.000000 20 O 2.704001 3.719950 2.343394 2.289685 0.000000 21 C 3.664456 4.742506 3.303677 1.549025 1.402718 22 H 3.954350 4.972035 3.375267 2.069921 2.067394 23 H 4.523601 5.607939 4.280951 1.973540 2.104225 21 22 23 21 C 0.000000 22 H 1.082499 0.000000 23 H 1.099986 1.945663 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 -1.996058 -0.780482 -0.640264 2 1 0 -2.744539 -1.477044 -0.975438 3 6 0 -2.016376 0.555505 -0.804064 4 1 0 -2.783099 1.127028 -1.295036 5 6 0 -0.834057 1.285880 -0.197051 6 1 0 -0.885403 2.377087 -0.357261 7 6 0 -0.781431 -1.304097 0.101765 8 1 0 -0.783266 -2.404900 0.206378 9 6 0 0.429239 0.692916 -0.853103 10 1 0 0.631771 1.076764 -1.860318 11 6 0 0.445420 -0.843184 -0.722791 12 1 0 0.526655 -1.376659 -1.684512 13 6 0 -0.733336 -0.606981 1.480574 14 1 0 -1.558967 -0.962705 2.108629 15 1 0 0.199228 -0.899439 1.995246 16 6 0 -0.801536 0.926569 1.308305 17 1 0 -1.690480 1.332014 1.802636 18 1 0 0.065077 1.413299 1.785066 19 8 0 1.641629 -1.165648 0.022112 20 8 0 1.558132 1.122429 0.002462 21 6 0 2.525331 0.106508 0.009194 22 1 0 3.036759 0.041257 0.961028 23 1 0 2.964992 -0.096754 -0.978406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0453978 1.1709392 1.0608192 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 389.0346472890 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011735 -0.001105 0.001823 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.984174802751E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9974 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 0.002953523 0.005327236 -0.000914460 2 1 -0.000940241 0.000546731 0.000081928 3 6 -0.004491963 -0.005000248 -0.000299802 4 1 -0.001071486 0.001112705 0.000082764 5 6 -0.003339927 0.002433516 -0.000721227 6 1 0.001742052 0.001064754 0.001019022 7 6 -0.004242205 0.001299765 -0.000657361 8 1 -0.000082433 -0.000984659 0.000922583 9 6 0.015793247 0.000301174 0.003763546 10 1 -0.000601827 0.001292425 -0.002239652 11 6 0.000786789 -0.013251952 0.001989556 12 1 -0.000980789 0.000114857 -0.001561358 13 6 0.001210216 0.000077130 0.001918993 14 1 -0.002095646 0.000300150 0.002476045 15 1 0.001812638 -0.000861347 -0.000638727 16 6 -0.000425667 -0.000849819 0.001709549 17 1 -0.001556878 0.002684362 0.003259651 18 1 0.002136694 -0.001526349 -0.000670364 19 8 0.021244803 0.009512509 -0.003024366 20 8 0.005936056 0.009503831 -0.006097784 21 6 -0.062920999 -0.018432504 0.003689164 22 1 0.008399293 0.002950390 -0.002676613 23 1 0.020734751 0.002385342 -0.001411089 ------------------------------------------------------------------- Cartesian Forces: Max 0.062920999 RMS 0.009469760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022345063 RMS 0.003557933 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -3.28D-03 DEPred=-2.75D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 4.9698D+00 8.7718D-01 Trust test= 1.19D+00 RLast= 2.92D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.00908 0.01220 0.01482 0.01751 Eigenvalues --- 0.01861 0.03193 0.03500 0.03826 0.04102 Eigenvalues --- 0.04387 0.04772 0.05031 0.05387 0.05545 Eigenvalues --- 0.05579 0.05638 0.05949 0.06566 0.07276 Eigenvalues --- 0.07520 0.08019 0.08623 0.08684 0.08922 Eigenvalues --- 0.09018 0.09406 0.09670 0.10707 0.10844 Eigenvalues --- 0.11512 0.12328 0.15889 0.15992 0.16170 Eigenvalues --- 0.17529 0.18679 0.19436 0.20887 0.22456 Eigenvalues --- 0.24063 0.24244 0.27241 0.29261 0.34609 Eigenvalues --- 0.36736 0.37185 0.37225 0.37230 0.37231 Eigenvalues --- 0.37231 0.37431 0.37487 0.37994 0.38657 Eigenvalues --- 0.39819 0.44275 0.45390 0.50491 0.57744 Eigenvalues --- 0.64422 0.81709 1.49477 RFO step: Lambda=-4.11010829D-03 EMin= 6.62063971D-03 Quartic linear search produced a step of 0.25543. Iteration 1 RMS(Cart)= 0.01670952 RMS(Int)= 0.00037238 Iteration 2 RMS(Cart)= 0.00041443 RMS(Int)= 0.00016311 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00089 -0.00018 0.00080 0.00062 2.03396 R2 2.54384 -0.00377 0.00244 -0.00875 -0.00630 2.53754 R3 2.86597 0.00260 0.00156 0.00409 0.00566 2.87163 R4 2.03139 0.00140 -0.00024 0.00143 0.00119 2.03259 R5 2.86578 0.00318 0.00158 0.00727 0.00885 2.87463 R6 2.08645 0.00171 -0.00090 -0.00273 -0.00363 2.08282 R7 2.91406 0.00536 0.00039 0.01273 0.01308 2.92714 R8 2.92527 0.00404 -0.00279 -0.00798 -0.01080 2.91447 R9 2.08959 0.00091 -0.00046 -0.00300 -0.00346 2.08613 R10 2.92602 0.00516 0.00084 0.01381 0.01470 2.94073 R11 2.92108 0.00395 -0.00092 -0.00332 -0.00422 2.91686 R12 2.07254 0.00251 -0.00088 0.00297 0.00209 2.07463 R13 2.91339 0.00828 -0.01785 0.02145 0.00345 2.91685 R14 2.79710 -0.00809 0.00963 -0.00824 0.00139 2.79849 R15 2.08393 0.00177 -0.00320 -0.00289 -0.00608 2.07785 R16 2.73180 -0.00267 0.00616 0.00675 0.01284 2.74464 R17 2.07238 0.00324 0.00180 -0.00148 0.00032 2.07271 R18 2.08735 0.00172 -0.00104 0.00198 0.00094 2.08830 R19 2.91906 0.00108 0.00408 -0.01536 -0.01130 2.90776 R20 2.06920 0.00449 0.00170 -0.00214 -0.00045 2.06875 R21 2.08318 0.00226 -0.00155 0.00246 0.00091 2.08409 R22 2.92723 -0.02235 -0.00329 -0.04853 -0.05166 2.87558 R23 2.65075 0.00403 0.00846 0.00551 0.01403 2.66478 R24 2.04563 0.00153 0.00341 0.00201 0.00542 2.05105 R25 2.07867 -0.00007 -0.00606 -0.00236 -0.00842 2.07025 A1 2.20692 -0.00125 0.00136 -0.00505 -0.00368 2.20323 A2 2.07832 -0.00004 -0.00031 0.00233 0.00203 2.08035 A3 1.99794 0.00130 -0.00104 0.00267 0.00156 1.99950 A4 2.20681 -0.00099 0.00133 -0.00453 -0.00318 2.20363 A5 2.00150 0.00076 -0.00074 0.00222 0.00142 2.00292 A6 2.07468 0.00022 -0.00056 0.00217 0.00163 2.07631 A7 1.96238 0.00108 0.00008 0.00674 0.00676 1.96914 A8 1.85794 -0.00021 -0.00058 -0.00919 -0.00982 1.84812 A9 1.86903 -0.00112 -0.00251 -0.00334 -0.00576 1.86328 A10 1.93521 -0.00073 -0.00379 -0.00748 -0.01129 1.92392 A11 1.95141 -0.00063 0.00477 0.00326 0.00804 1.95945 A12 1.88311 0.00166 0.00193 0.00979 0.01169 1.89480 A13 1.96998 0.00090 0.00117 0.00519 0.00637 1.97635 A14 1.84549 -0.00009 0.00094 -0.00500 -0.00411 1.84138 A15 1.88140 -0.00112 -0.00246 -0.00175 -0.00419 1.87721 A16 1.92627 -0.00092 -0.00337 -0.00396 -0.00732 1.91895 A17 1.94402 -0.00050 0.00353 0.00245 0.00593 1.94996 A18 1.89242 0.00181 0.00001 0.00274 0.00281 1.89523 A19 1.99042 -0.00001 0.00039 -0.00309 -0.00296 1.98746 A20 1.93453 -0.00129 0.00322 -0.00473 -0.00152 1.93302 A21 1.84140 0.00242 -0.00767 0.01520 0.00759 1.84900 A22 2.00910 0.00030 0.00419 0.01033 0.01456 2.02366 A23 1.86339 0.00009 -0.00684 -0.00833 -0.01513 1.84826 A24 1.80520 -0.00132 0.00571 -0.00958 -0.00405 1.80115 A25 1.91058 -0.00159 0.00292 -0.00287 -0.00008 1.91050 A26 1.95927 -0.00039 0.00253 -0.00226 0.00002 1.95930 A27 1.89109 0.00386 -0.01045 -0.00232 -0.01261 1.87848 A28 1.99222 0.00078 0.00308 0.01285 0.01600 2.00822 A29 1.84886 -0.00126 0.00233 -0.00507 -0.00302 1.84584 A30 1.85513 -0.00118 -0.00130 -0.00116 -0.00246 1.85267 A31 1.91892 0.00012 -0.00286 0.00246 -0.00056 1.91836 A32 1.89914 -0.00010 0.00279 -0.00451 -0.00187 1.89727 A33 1.92504 0.00003 -0.00095 0.00382 0.00288 1.92791 A34 1.85760 0.00042 -0.00137 0.00731 0.00608 1.86369 A35 1.93121 -0.00052 -0.00072 -0.02348 -0.02420 1.90701 A36 1.93061 0.00007 0.00320 0.01476 0.01790 1.94851 A37 1.91752 0.00003 -0.00039 0.00633 0.00586 1.92338 A38 1.91348 0.00016 -0.00313 0.00357 0.00033 1.91381 A39 1.91198 -0.00011 0.00362 -0.00535 -0.00196 1.91003 A40 1.93168 -0.00039 -0.00170 -0.02654 -0.02820 1.90348 A41 1.93414 -0.00016 0.00397 0.01480 0.01870 1.95284 A42 1.85405 0.00049 -0.00232 0.00715 0.00501 1.85905 A43 1.85936 -0.00071 -0.00219 0.00834 0.00581 1.86517 A44 1.89494 -0.00548 -0.00672 0.01249 0.00534 1.90028 A45 1.77366 0.00783 0.00114 0.00584 0.00689 1.78055 A46 1.78513 0.00479 -0.01228 0.00760 -0.00475 1.78038 A47 1.65465 0.01753 0.01689 0.04595 0.06251 1.71716 A48 1.95373 -0.00724 0.00136 -0.01220 -0.01116 1.94257 A49 1.98791 -0.00238 0.00265 -0.00485 -0.00338 1.98453 A50 2.20121 -0.00717 -0.00707 -0.01679 -0.02453 2.17668 D1 -0.00091 0.00000 -0.00014 0.00034 0.00018 -0.00073 D2 3.11928 -0.00064 0.00143 -0.00764 -0.00622 3.11305 D3 -3.13666 0.00059 -0.00087 0.01098 0.01006 -3.12660 D4 -0.01648 -0.00005 0.00070 0.00301 0.00366 -0.01282 D5 0.02234 -0.00016 0.00561 0.00664 0.01224 0.03458 D6 2.12986 -0.00083 0.00276 0.00148 0.00419 2.13405 D7 -2.13206 0.00068 0.00210 0.00134 0.00346 -2.12860 D8 -3.12463 -0.00071 0.00630 -0.00319 0.00309 -3.12154 D9 -1.01711 -0.00137 0.00345 -0.00835 -0.00496 -1.02207 D10 1.00416 0.00014 0.00278 -0.00848 -0.00569 0.99846 D11 3.13642 0.00080 -0.00825 -0.00206 -0.01034 3.12608 D12 1.01410 0.00120 -0.00320 0.00928 0.00611 1.02021 D13 -0.99670 -0.00008 -0.00394 0.00402 0.00007 -0.99664 D14 -0.02484 0.00020 -0.00677 -0.00947 -0.01630 -0.04114 D15 -2.14716 0.00059 -0.00172 0.00186 0.00014 -2.14701 D16 2.12522 -0.00068 -0.00247 -0.00340 -0.00590 2.11932 D17 1.37494 -0.00053 0.00764 -0.00587 0.00179 1.37673 D18 -0.92615 0.00027 -0.00151 -0.01332 -0.01485 -0.94100 D19 -2.86898 0.00113 -0.00568 -0.00796 -0.01340 -2.88238 D20 -0.76459 -0.00128 0.01021 -0.00378 0.00632 -0.75827 D21 -3.06567 -0.00048 0.00106 -0.01123 -0.01032 -3.07599 D22 1.27468 0.00038 -0.00311 -0.00587 -0.00887 1.26581 D23 -2.90698 -0.00114 0.00538 -0.00960 -0.00422 -2.91120 D24 1.07512 -0.00034 -0.00377 -0.01705 -0.02086 1.05426 D25 -0.86771 0.00052 -0.00794 -0.01169 -0.01941 -0.88711 D26 0.98243 -0.00047 0.00308 -0.00429 -0.00118 0.98125 D27 -1.14405 -0.00011 0.00753 0.02232 0.02984 -1.11421 D28 3.11100 -0.00072 0.01002 0.01472 0.02473 3.13574 D29 3.13926 -0.00029 0.00451 0.00393 0.00843 -3.13549 D30 1.01278 0.00008 0.00896 0.03054 0.03945 1.05223 D31 -1.01535 -0.00054 0.01145 0.02294 0.03435 -0.98101 D32 -1.01148 -0.00048 0.00404 0.00326 0.00743 -1.00406 D33 -3.13797 -0.00012 0.00850 0.02987 0.03845 -3.09952 D34 1.11709 -0.00073 0.01099 0.02227 0.03334 1.15043 D35 1.00803 -0.00032 -0.00307 -0.00487 -0.00788 1.00015 D36 -1.22322 0.00020 -0.01120 -0.01788 -0.02911 -1.25233 D37 3.01668 -0.00056 -0.00442 -0.01368 -0.01828 2.99840 D38 -3.13943 0.00018 -0.00299 -0.00394 -0.00684 3.13691 D39 0.91250 0.00071 -0.01111 -0.01695 -0.02808 0.88442 D40 -1.13078 -0.00005 -0.00434 -0.01275 -0.01725 -1.14803 D41 -1.00572 0.00017 -0.00072 -0.00162 -0.00229 -1.00801 D42 3.04622 0.00069 -0.00884 -0.01463 -0.02353 3.02269 D43 1.00294 -0.00007 -0.00206 -0.01043 -0.01270 0.99024 D44 1.21112 0.00007 -0.00695 -0.02046 -0.02741 1.18372 D45 -3.04393 0.00059 -0.00858 -0.01289 -0.02148 -3.06541 D46 -0.92325 0.00063 -0.00346 0.00485 0.00134 -0.92191 D47 -0.95898 0.00005 -0.00905 -0.02738 -0.03643 -0.99541 D48 1.06915 0.00057 -0.01068 -0.01981 -0.03050 1.03864 D49 -3.09336 0.00061 -0.00556 -0.00207 -0.00768 -3.10103 D50 -3.08184 0.00030 -0.00710 -0.02582 -0.03293 -3.11477 D51 -1.05371 0.00082 -0.00873 -0.01825 -0.02701 -1.08071 D52 1.06698 0.00086 -0.00361 -0.00051 -0.00418 1.06279 D53 -0.05560 0.00009 0.00330 0.01317 0.01643 -0.03917 D54 2.15712 -0.00114 0.01128 0.01775 0.02903 2.18616 D55 -2.09112 -0.00297 0.01282 0.02004 0.03281 -2.05832 D56 -2.34704 0.00107 -0.00391 0.01265 0.00865 -2.33839 D57 -0.13433 -0.00016 0.00407 0.01723 0.02126 -0.11307 D58 1.90061 -0.00199 0.00560 0.01953 0.02503 1.92564 D59 1.91038 0.00165 -0.00127 0.02374 0.02244 1.93282 D60 -2.16009 0.00043 0.00670 0.02832 0.03505 -2.12504 D61 -0.12515 -0.00140 0.00824 0.03062 0.03882 -0.08633 D62 2.54608 -0.00307 -0.00439 -0.03786 -0.04238 2.50369 D63 -1.61344 -0.00177 -0.01200 -0.03773 -0.04961 -1.66305 D64 0.51318 -0.00205 -0.00744 -0.03463 -0.04201 0.47116 D65 -2.30753 0.00002 -0.00851 -0.01537 -0.02405 -2.33158 D66 -0.25889 -0.00058 -0.00904 -0.02250 -0.03181 -0.29070 D67 1.86652 -0.00094 -0.00492 -0.01080 -0.01605 1.85048 D68 -0.04318 -0.00007 0.00031 -0.00048 -0.00015 -0.04333 D69 2.07242 -0.00010 -0.00502 -0.00911 -0.01405 2.05836 D70 -2.15850 0.00016 -0.00646 -0.00763 -0.01418 -2.17268 D71 -2.17030 0.00011 0.00507 0.00958 0.01458 -2.15572 D72 -0.05471 0.00008 -0.00026 0.00094 0.00068 -0.05403 D73 1.99756 0.00034 -0.00170 0.00243 0.00055 1.99811 D74 2.05871 -0.00013 0.00522 0.00597 0.01127 2.06999 D75 -2.10888 -0.00016 -0.00011 -0.00267 -0.00263 -2.11151 D76 -0.05661 0.00010 -0.00155 -0.00119 -0.00276 -0.05937 D77 0.56726 0.00222 0.00563 0.00195 0.00765 0.57491 D78 2.58828 -0.00130 0.00329 -0.00666 -0.00362 2.58466 D79 -1.45063 -0.00151 -0.00146 -0.00647 -0.00851 -1.45914 D80 -0.66128 -0.00274 0.00312 0.01434 0.01744 -0.64384 D81 -2.55460 -0.00949 0.01600 0.00714 0.02339 -2.53121 D82 1.09525 0.02025 0.02336 0.06781 0.09092 1.18617 Item Value Threshold Converged? Maximum Force 0.022345 0.000450 NO RMS Force 0.003558 0.000300 NO Maximum Displacement 0.088366 0.001800 NO RMS Displacement 0.016651 0.001200 NO Predicted change in Energy=-2.190565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.010087 -1.124824 -0.080883 2 1 0 -7.082249 -1.200336 -0.137815 3 6 0 -5.287915 0.003618 -0.171571 4 1 0 -5.675042 0.996837 -0.314963 5 6 0 -3.786637 -0.186606 -0.016642 6 1 0 -3.224119 0.756419 -0.111913 7 6 0 -5.189140 -2.383956 0.142334 8 1 0 -5.802464 -3.300414 0.193416 9 6 0 -3.367106 -1.175673 -1.132463 10 1 0 -3.271637 -0.713000 -2.123468 11 6 0 -4.213865 -2.464578 -1.067620 12 1 0 -4.729844 -2.730371 -2.001500 13 6 0 -4.361296 -2.178073 1.428720 14 1 0 -5.026736 -2.145551 2.300021 15 1 0 -3.697602 -3.050835 1.566539 16 6 0 -3.563075 -0.864926 1.350289 17 1 0 -3.894525 -0.196655 2.151540 18 1 0 -2.483799 -1.029890 1.505975 19 8 0 -3.274653 -3.540757 -0.804589 20 8 0 -2.009608 -1.644399 -0.771150 21 6 0 -1.887225 -3.004001 -1.124709 22 1 0 -1.267552 -3.541896 -0.414286 23 1 0 -1.893309 -3.180178 -2.205963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076324 0.000000 3 C 1.342810 2.161083 0.000000 4 H 2.160670 2.615183 1.075599 0.000000 5 C 2.414148 3.450128 1.521191 2.248468 0.000000 6 H 3.361794 4.326052 2.197617 2.471043 1.102179 7 C 1.519603 2.250178 2.410146 3.446010 2.611634 8 H 2.202621 2.481510 3.363719 4.329094 3.715303 9 C 2.844953 3.846066 2.450214 3.273329 1.548973 10 H 3.441055 4.324474 2.896346 3.459854 2.231823 11 C 2.448470 3.269629 2.836984 3.831831 2.544844 12 H 2.811685 3.368699 3.336881 4.198796 3.361553 13 C 2.471184 3.288402 2.859952 3.853104 2.526903 14 H 2.770842 3.325899 3.285712 4.139208 3.277535 15 H 3.430905 4.217227 3.857435 4.882005 3.273866 16 C 2.846695 3.835563 2.458760 3.271030 1.542271 17 H 3.212603 4.050939 2.716338 3.267768 2.170888 18 H 3.868054 4.886393 3.427151 4.196126 2.174138 19 O 3.720630 4.518843 4.125109 5.156682 3.483291 20 O 4.092709 5.131276 3.717896 4.540886 2.419148 21 C 4.649610 5.587078 4.638850 5.568658 3.573974 22 H 5.333389 6.274555 5.365901 6.327395 4.214485 23 H 5.068364 5.926391 5.079238 5.943471 4.164048 6 7 8 9 10 6 H 0.000000 7 C 3.713206 0.000000 8 H 4.816532 1.103934 0.000000 9 C 2.189737 2.530783 3.493343 0.000000 10 H 2.491546 3.406284 4.297411 1.097849 0.000000 11 C 3.502540 1.556165 2.193737 1.543528 2.251806 12 H 4.242104 2.219680 2.508608 2.242624 2.492193 13 C 3.503992 1.543536 2.205129 2.924531 3.993975 14 H 4.181899 2.176884 2.524529 3.934080 4.969892 15 H 4.187669 2.167435 2.525510 3.303040 4.388972 16 C 2.209454 2.531935 3.504971 2.509786 3.489270 17 H 2.545784 3.239942 4.136158 3.467179 4.350897 18 H 2.521217 3.318415 4.229849 2.786188 3.727462 19 O 4.352938 2.429015 2.728297 2.389492 3.120202 20 O 2.770118 3.389812 4.249533 1.480896 2.070987 21 C 4.117499 3.590612 4.141788 2.352210 2.857062 22 H 4.732345 4.126682 4.581816 3.243904 3.865270 23 H 4.653267 4.124436 4.588351 2.709708 2.827289 11 12 13 14 15 11 C 0.000000 12 H 1.099550 0.000000 13 C 2.517049 3.493890 0.000000 14 H 3.479015 4.351234 1.096829 0.000000 15 H 2.747548 3.728153 1.105078 1.767522 0.000000 16 C 2.971312 4.009454 1.538721 2.164323 2.200695 17 H 3.950753 4.936113 2.160176 2.258792 2.920163 18 H 3.416848 4.498748 2.202109 2.888206 2.358221 19 O 1.452400 2.051074 2.832909 3.828184 2.457876 20 O 2.370514 3.176914 3.264150 4.334317 3.208142 21 C 2.389035 2.987326 3.650094 4.724642 3.243836 22 H 3.204406 3.894263 3.850706 4.842387 3.173319 23 H 2.681956 2.879247 4.506229 5.585044 4.183775 16 17 18 19 20 16 C 0.000000 17 H 1.094737 0.000000 18 H 1.102854 1.761017 0.000000 19 O 3.447717 4.506213 3.502657 0.000000 20 O 2.742506 3.767093 2.405780 2.279832 0.000000 21 C 3.675558 4.758598 3.342680 1.521690 1.410142 22 H 3.943262 4.967403 3.387748 2.044698 2.068452 23 H 4.560201 5.647487 4.330231 2.000495 2.104955 21 22 23 21 C 0.000000 22 H 1.085369 0.000000 23 H 1.095531 1.931972 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 -1.993453 -0.759729 -0.671535 2 1 0 -2.744451 -1.442788 -1.029175 3 6 0 -2.014464 0.577456 -0.792505 4 1 0 -2.784332 1.161442 -1.264921 5 6 0 -0.833099 1.293406 -0.155470 6 1 0 -0.874424 2.386937 -0.286931 7 6 0 -0.782746 -1.308428 0.064882 8 1 0 -0.777545 -2.410174 0.134155 9 6 0 0.431178 0.718786 -0.841569 10 1 0 0.628072 1.141170 -1.835600 11 6 0 0.453105 -0.821617 -0.745882 12 1 0 0.554002 -1.346586 -1.706735 13 6 0 -0.747433 -0.648104 1.459597 14 1 0 -1.595809 -0.998127 2.060243 15 1 0 0.169847 -0.973785 1.982786 16 6 0 -0.813996 0.883813 1.331294 17 1 0 -1.722336 1.244747 1.824339 18 1 0 0.033742 1.375966 1.836677 19 8 0 1.640863 -1.152284 0.021815 20 8 0 1.574863 1.126539 0.006237 21 6 0 2.525950 0.085521 0.020867 22 1 0 3.016443 0.013133 0.986373 23 1 0 3.020735 -0.072595 -0.943692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0479104 1.1661522 1.0581163 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 388.8005766637 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012676 0.002611 0.000253 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.101866073901 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 0.001471249 0.000763062 -0.000142314 2 1 -0.000846439 0.000002564 -0.000116521 3 6 -0.000496778 -0.001329168 -0.000380812 4 1 -0.000504994 0.001049821 -0.000155201 5 6 -0.005894050 0.000320928 -0.006757890 6 1 0.001564365 0.001959249 0.001539761 7 6 -0.002701783 0.003361910 -0.005794886 8 1 -0.000756239 -0.001067921 0.001307224 9 6 0.016550087 -0.002126852 0.005811933 10 1 -0.002083569 0.000661994 -0.001658764 11 6 0.000734354 -0.012103685 0.006775194 12 1 -0.001078672 0.000746779 -0.002413838 13 6 0.000166724 -0.003297417 0.002092088 14 1 -0.002944586 -0.001681778 0.002996965 15 1 0.002201387 0.000121877 -0.000494445 16 6 0.002595479 0.000720551 0.002510863 17 1 -0.000187965 0.004799774 0.003872106 18 1 0.001515240 -0.002498076 -0.000604307 19 8 0.014684528 0.008729185 -0.005657335 20 8 0.005035761 0.009911148 -0.005757540 21 6 -0.054497242 -0.014382225 0.007514168 22 1 0.008855032 0.003065112 -0.002682423 23 1 0.016618110 0.002273167 -0.001804027 ------------------------------------------------------------------- Cartesian Forces: Max 0.054497242 RMS 0.008398459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018004087 RMS 0.003099009 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -3.45D-03 DEPred=-2.19D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 4.9698D+00 7.0232D-01 Trust test= 1.57D+00 RLast= 2.34D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.00910 0.01212 0.01479 0.01748 Eigenvalues --- 0.02304 0.03072 0.03229 0.03647 0.04090 Eigenvalues --- 0.04378 0.04795 0.05029 0.05383 0.05481 Eigenvalues --- 0.05537 0.05695 0.05945 0.06660 0.07301 Eigenvalues --- 0.07557 0.07880 0.08592 0.08738 0.08952 Eigenvalues --- 0.09091 0.09367 0.09831 0.10685 0.11042 Eigenvalues --- 0.11538 0.12247 0.15898 0.15977 0.16245 Eigenvalues --- 0.16773 0.18381 0.18851 0.19789 0.22447 Eigenvalues --- 0.24220 0.24890 0.26368 0.28117 0.33560 Eigenvalues --- 0.36431 0.37065 0.37201 0.37228 0.37230 Eigenvalues --- 0.37235 0.37239 0.37442 0.37905 0.38556 Eigenvalues --- 0.39438 0.41768 0.44814 0.49482 0.54257 Eigenvalues --- 0.58380 0.75165 1.53800 RFO step: Lambda=-4.92460193D-03 EMin= 6.32418887D-03 Quartic linear search produced a step of 1.32806. Iteration 1 RMS(Cart)= 0.02770140 RMS(Int)= 0.00223110 Iteration 2 RMS(Cart)= 0.00250411 RMS(Int)= 0.00100974 Iteration 3 RMS(Cart)= 0.00001466 RMS(Int)= 0.00100964 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 0.00085 0.00083 0.00277 0.00359 2.03755 R2 2.53754 0.00031 -0.00837 0.00951 0.00118 2.53872 R3 2.87163 0.00069 0.00752 -0.00674 0.00080 2.87244 R4 2.03259 0.00117 0.00159 0.00307 0.00465 2.03724 R5 2.87463 0.00092 0.01176 -0.00685 0.00492 2.87955 R6 2.08282 0.00234 -0.00482 0.00113 -0.00369 2.07912 R7 2.92714 0.00117 0.01737 -0.01675 0.00063 2.92777 R8 2.91447 0.00587 -0.01434 0.00566 -0.00880 2.90566 R9 2.08613 0.00137 -0.00459 -0.00038 -0.00497 2.08116 R10 2.94073 0.00065 0.01953 -0.01671 0.00292 2.94365 R11 2.91686 0.00488 -0.00560 0.00805 0.00242 2.91928 R12 2.07463 0.00160 0.00278 0.00273 0.00551 2.08015 R13 2.91685 0.00619 0.00458 -0.00989 -0.00560 2.91125 R14 2.79849 -0.00884 0.00185 -0.01256 -0.01056 2.78793 R15 2.07785 0.00238 -0.00808 -0.00098 -0.00906 2.06879 R16 2.74464 -0.00527 0.01705 -0.00646 0.01020 2.75484 R17 2.07271 0.00412 0.00043 0.00927 0.00970 2.08240 R18 2.08830 0.00116 0.00125 0.00304 0.00430 2.09259 R19 2.90776 0.00508 -0.01501 0.02161 0.00639 2.91415 R20 2.06875 0.00582 -0.00059 0.01195 0.01135 2.08011 R21 2.08409 0.00177 0.00121 0.00404 0.00525 2.08934 R22 2.87558 -0.01800 -0.06860 -0.03863 -0.10694 2.76864 R23 2.66478 0.00231 0.01863 0.03314 0.05220 2.71698 R24 2.05105 0.00178 0.00720 0.00824 0.01544 2.06649 R25 2.07025 0.00132 -0.01118 -0.01717 -0.02835 2.04190 A1 2.20323 -0.00050 -0.00489 0.00262 -0.00223 2.20100 A2 2.08035 -0.00036 0.00270 -0.00384 -0.00111 2.07924 A3 1.99950 0.00087 0.00207 0.00134 0.00327 2.00277 A4 2.20363 -0.00031 -0.00422 0.00405 -0.00011 2.20352 A5 2.00292 0.00045 0.00189 -0.00037 0.00139 2.00431 A6 2.07631 -0.00013 0.00216 -0.00352 -0.00131 2.07500 A7 1.96914 0.00051 0.00897 0.00817 0.01693 1.98607 A8 1.84812 -0.00001 -0.01304 -0.00071 -0.01388 1.83424 A9 1.86328 -0.00004 -0.00765 0.00197 -0.00548 1.85779 A10 1.92392 -0.00015 -0.01500 -0.00465 -0.01958 1.90434 A11 1.95945 -0.00087 0.01067 -0.00227 0.00833 1.96777 A12 1.89480 0.00063 0.01553 -0.00255 0.01300 1.90780 A13 1.97635 0.00051 0.00846 0.00678 0.01527 1.99162 A14 1.84138 -0.00010 -0.00546 0.00030 -0.00538 1.83600 A15 1.87721 -0.00007 -0.00557 0.00122 -0.00427 1.87295 A16 1.91895 -0.00031 -0.00973 -0.00289 -0.01251 1.90643 A17 1.94996 -0.00085 0.00788 -0.00139 0.00627 1.95623 A18 1.89523 0.00090 0.00373 -0.00427 -0.00040 1.89483 A19 1.98746 -0.00001 -0.00393 -0.00800 -0.01220 1.97526 A20 1.93302 -0.00047 -0.00201 0.00497 0.00274 1.93576 A21 1.84900 0.00080 0.01008 -0.01047 0.00043 1.84942 A22 2.02366 -0.00094 0.01933 -0.01971 0.00003 2.02369 A23 1.84826 0.00034 -0.02009 0.01498 -0.00519 1.84307 A24 1.80115 0.00060 -0.00538 0.02300 0.01673 1.81789 A25 1.91050 -0.00041 -0.00011 0.00518 0.00490 1.91540 A26 1.95930 -0.00002 0.00003 0.00102 0.00057 1.95986 A27 1.87848 0.00271 -0.01674 -0.00628 -0.02303 1.85545 A28 2.00822 -0.00051 0.02124 -0.01007 0.01156 2.01978 A29 1.84584 -0.00091 -0.00401 -0.00364 -0.00865 1.83719 A30 1.85267 -0.00066 -0.00326 0.01376 0.01112 1.86379 A31 1.91836 -0.00043 -0.00074 -0.00778 -0.00878 1.90958 A32 1.89727 0.00063 -0.00249 -0.00278 -0.00545 1.89182 A33 1.92791 -0.00057 0.00382 -0.00419 -0.00034 1.92758 A34 1.86369 -0.00001 0.00808 0.00771 0.01599 1.87967 A35 1.90701 0.00097 -0.03214 0.02329 -0.00882 1.89819 A36 1.94851 -0.00058 0.02377 -0.01610 0.00756 1.95607 A37 1.92338 -0.00104 0.00778 -0.00312 0.00455 1.92793 A38 1.91381 -0.00035 0.00044 -0.00663 -0.00633 1.90748 A39 1.91003 0.00079 -0.00260 -0.00492 -0.00779 1.90224 A40 1.90348 0.00128 -0.03745 0.02272 -0.01460 1.88888 A41 1.95284 -0.00065 0.02484 -0.01689 0.00787 1.96072 A42 1.85905 0.00000 0.00665 0.00938 0.01625 1.87530 A43 1.86517 -0.00164 0.00772 0.00268 0.00958 1.87475 A44 1.90028 -0.00662 0.00710 -0.02501 -0.01994 1.88034 A45 1.78055 0.00844 0.00915 0.02410 0.03232 1.81287 A46 1.78038 0.00576 -0.00631 0.00945 0.00240 1.78277 A47 1.71716 0.01304 0.08302 0.05439 0.13565 1.85281 A48 1.94257 -0.00673 -0.01482 -0.01849 -0.03546 1.90711 A49 1.98453 -0.00393 -0.00449 -0.01358 -0.02574 1.95879 A50 2.17668 -0.00629 -0.03258 -0.02301 -0.06163 2.11505 D1 -0.00073 0.00001 0.00024 0.00114 0.00136 0.00063 D2 3.11305 0.00007 -0.00826 0.00839 0.00011 3.11316 D3 -3.12660 -0.00012 0.01336 -0.00723 0.00607 -3.12052 D4 -0.01282 -0.00006 0.00486 0.00002 0.00482 -0.00799 D5 0.03458 -0.00022 0.01625 -0.00118 0.01508 0.04966 D6 2.13405 -0.00038 0.00557 -0.00066 0.00480 2.13885 D7 -2.12860 0.00057 0.00459 -0.00484 -0.00019 -2.12879 D8 -3.12154 -0.00010 0.00410 0.00661 0.01071 -3.11084 D9 -1.02207 -0.00026 -0.00659 0.00713 0.00042 -1.02165 D10 0.99846 0.00069 -0.00756 0.00295 -0.00456 0.99390 D11 3.12608 0.00021 -0.01373 -0.00723 -0.02108 3.10500 D12 1.02021 0.00011 0.00811 -0.00578 0.00247 1.02268 D13 -0.99664 -0.00059 0.00009 -0.00344 -0.00339 -1.00003 D14 -0.04114 0.00026 -0.02165 -0.00042 -0.02222 -0.06336 D15 -2.14701 0.00016 0.00019 0.00103 0.00133 -2.14568 D16 2.11932 -0.00054 -0.00783 0.00337 -0.00453 2.11480 D17 1.37673 -0.00116 0.00238 -0.03038 -0.02779 1.34893 D18 -0.94100 0.00064 -0.01972 0.00053 -0.01924 -0.96024 D19 -2.88238 -0.00025 -0.01779 -0.02303 -0.04022 -2.92259 D20 -0.75827 -0.00169 0.00839 -0.03717 -0.02891 -0.78718 D21 -3.07599 0.00012 -0.01371 -0.00625 -0.02036 -3.09635 D22 1.26581 -0.00078 -0.01178 -0.02981 -0.04134 1.22448 D23 -2.91120 -0.00092 -0.00560 -0.02965 -0.03510 -2.94630 D24 1.05426 0.00089 -0.02770 0.00126 -0.02655 1.02772 D25 -0.88711 -0.00001 -0.02577 -0.02229 -0.04753 -0.93464 D26 0.98125 -0.00021 -0.00157 0.00080 -0.00066 0.98059 D27 -1.11421 -0.00092 0.03962 -0.02113 0.01848 -1.09573 D28 3.13574 -0.00118 0.03285 -0.02582 0.00699 -3.14046 D29 -3.13549 -0.00016 0.01120 0.01099 0.02225 -3.11325 D30 1.05223 -0.00086 0.05239 -0.01094 0.04139 1.09362 D31 -0.98101 -0.00113 0.04561 -0.01563 0.02990 -0.95111 D32 -1.00406 -0.00048 0.00986 0.00186 0.01202 -0.99204 D33 -3.09952 -0.00118 0.05106 -0.02007 0.03117 -3.06835 D34 1.15043 -0.00145 0.04428 -0.02476 0.01967 1.17010 D35 1.00015 -0.00037 -0.01046 -0.00627 -0.01643 0.98372 D36 -1.25233 0.00065 -0.03866 0.00218 -0.03649 -1.28882 D37 2.99840 -0.00021 -0.02428 -0.01126 -0.03623 2.96217 D38 3.13691 0.00000 -0.00909 0.00045 -0.00830 3.12861 D39 0.88442 0.00102 -0.03729 0.00890 -0.02836 0.85606 D40 -1.14803 0.00017 -0.02291 -0.00454 -0.02810 -1.17613 D41 -1.00801 -0.00066 -0.00304 -0.00584 -0.00866 -1.01667 D42 3.02269 0.00036 -0.03124 0.00261 -0.02872 2.99397 D43 0.99024 -0.00050 -0.01686 -0.01083 -0.02846 0.96178 D44 1.18372 0.00089 -0.03640 0.02071 -0.01566 1.16805 D45 -3.06541 0.00100 -0.02853 0.02403 -0.00449 -3.06991 D46 -0.92191 0.00033 0.00178 -0.00057 0.00109 -0.92081 D47 -0.99541 0.00086 -0.04838 0.01219 -0.03620 -1.03161 D48 1.03864 0.00096 -0.04051 0.01552 -0.02503 1.01361 D49 -3.10103 0.00029 -0.01020 -0.00909 -0.01944 -3.12048 D50 -3.11477 0.00119 -0.04373 0.01956 -0.02425 -3.13902 D51 -1.08071 0.00130 -0.03587 0.02289 -0.01308 -1.09380 D52 1.06279 0.00063 -0.00555 -0.00172 -0.00750 1.05530 D53 -0.03917 -0.00026 0.02182 0.00308 0.02481 -0.01435 D54 2.18616 -0.00104 0.03856 0.00083 0.03940 2.22555 D55 -2.05832 -0.00274 0.04357 0.00982 0.05375 -2.00456 D56 -2.33839 0.00111 0.01149 0.02839 0.03981 -2.29858 D57 -0.11307 0.00033 0.02823 0.02613 0.05439 -0.05868 D58 1.92564 -0.00137 0.03324 0.03512 0.06875 1.99439 D59 1.93282 0.00077 0.02980 0.00490 0.03517 1.96799 D60 -2.12504 -0.00001 0.04654 0.00264 0.04975 -2.07529 D61 -0.08633 -0.00171 0.05155 0.01164 0.06411 -0.02222 D62 2.50369 -0.00205 -0.05629 -0.02602 -0.08158 2.42211 D63 -1.66305 -0.00148 -0.06589 -0.03298 -0.09803 -1.76108 D64 0.47116 -0.00210 -0.05580 -0.03736 -0.09224 0.37892 D65 -2.33158 0.00035 -0.03194 -0.00151 -0.03409 -2.36568 D66 -0.29070 0.00072 -0.04224 -0.00036 -0.04333 -0.33403 D67 1.85048 -0.00069 -0.02131 -0.00683 -0.02863 1.82185 D68 -0.04333 0.00001 -0.00020 0.00049 0.00031 -0.04302 D69 2.05836 -0.00026 -0.01867 0.00471 -0.01380 2.04456 D70 -2.17268 0.00017 -0.01884 0.02055 0.00162 -2.17106 D71 -2.15572 0.00027 0.01937 -0.00225 0.01697 -2.13874 D72 -0.05403 0.00000 0.00090 0.00197 0.00286 -0.05116 D73 1.99811 0.00043 0.00073 0.01780 0.01828 2.01640 D74 2.06999 0.00002 0.01497 -0.01678 -0.00174 2.06824 D75 -2.11151 -0.00024 -0.00349 -0.01256 -0.01585 -2.12736 D76 -0.05937 0.00018 -0.00367 0.00327 -0.00043 -0.05980 D77 0.57491 0.00121 0.01016 -0.01429 -0.00353 0.57138 D78 2.58466 -0.00127 -0.00481 -0.02295 -0.03005 2.55461 D79 -1.45914 -0.00098 -0.01130 -0.02341 -0.03781 -1.49696 D80 -0.64384 -0.00129 0.02317 0.03340 0.05633 -0.58751 D81 -2.53121 -0.00949 0.03106 0.01766 0.05150 -2.47971 D82 1.18617 0.01660 0.12075 0.10330 0.22020 1.40638 Item Value Threshold Converged? Maximum Force 0.018004 0.000450 NO RMS Force 0.003099 0.000300 NO Maximum Displacement 0.175491 0.001800 NO RMS Displacement 0.028974 0.001200 NO Predicted change in Energy=-3.696886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.006065 -1.121847 -0.074749 2 1 0 -7.080775 -1.190783 -0.127822 3 6 0 -5.279975 0.005402 -0.157935 4 1 0 -5.665284 1.003675 -0.289098 5 6 0 -3.775814 -0.189845 -0.011907 6 1 0 -3.195227 0.738556 -0.119064 7 6 0 -5.192993 -2.388213 0.139072 8 1 0 -5.795814 -3.309180 0.175105 9 6 0 -3.383672 -1.167327 -1.148178 10 1 0 -3.328595 -0.683979 -2.135612 11 6 0 -4.220322 -2.458873 -1.075584 12 1 0 -4.730832 -2.746930 -2.000187 13 6 0 -4.360438 -2.188339 1.424906 14 1 0 -5.035621 -2.139037 2.294396 15 1 0 -3.704859 -3.070887 1.557403 16 6 0 -3.555743 -0.875156 1.346830 17 1 0 -3.904790 -0.209203 2.150765 18 1 0 -2.472328 -1.036592 1.497074 19 8 0 -3.265364 -3.518321 -0.774256 20 8 0 -2.009245 -1.610278 -0.846055 21 6 0 -1.932524 -3.019218 -1.122048 22 1 0 -1.302759 -3.500732 -0.368812 23 1 0 -1.800443 -3.222939 -2.174946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078226 0.000000 3 C 1.343435 2.162093 0.000000 4 H 2.163313 2.616347 1.078061 0.000000 5 C 2.417973 3.455153 1.523794 2.251982 0.000000 6 H 3.371035 4.338192 2.210249 2.490056 1.100224 7 C 1.520029 2.251398 2.413539 3.451274 2.619926 8 H 2.211574 2.496097 3.370974 4.339729 3.720971 9 C 2.833948 3.835394 2.439640 3.264509 1.549309 10 H 3.407011 4.285665 2.862575 3.423142 2.225824 11 C 2.445032 3.269327 2.835065 3.833499 2.545090 12 H 2.823903 3.383723 3.357199 4.227064 3.376981 13 C 2.468696 3.287296 2.857173 3.850895 2.529861 14 H 2.754865 3.308924 3.266842 4.116741 3.271925 15 H 3.429027 4.215636 3.858359 4.884147 3.281489 16 C 2.843558 3.834067 2.452076 3.264419 1.537611 17 H 3.193930 4.030179 2.695791 3.243971 2.166601 18 H 3.868487 4.888952 3.421650 4.189042 2.166351 19 O 3.707268 4.515825 4.105501 5.142319 3.452606 20 O 4.099762 5.139286 3.712359 4.528750 2.415409 21 C 4.614171 5.553030 4.613379 5.550762 3.554641 22 H 5.278887 6.227312 5.306194 6.271177 4.147933 23 H 5.149045 6.016833 5.157292 6.029733 4.216691 6 7 8 9 10 6 H 0.000000 7 C 3.719461 0.000000 8 H 4.820141 1.101305 0.000000 9 C 2.174162 2.534012 3.486694 0.000000 10 H 2.471408 3.399203 4.279984 1.100765 0.000000 11 C 3.491318 1.557713 2.183900 1.540566 2.251463 12 H 4.247979 2.217815 2.486405 2.244082 2.498075 13 C 3.508316 1.544819 2.208753 2.935523 4.000636 14 H 4.182390 2.175379 2.537424 3.940110 4.965491 15 H 4.193105 2.166160 2.517861 3.323683 4.413305 16 C 2.209726 2.535469 3.509320 2.517943 3.495074 17 H 2.560050 3.233335 4.133892 3.474564 4.350913 18 H 2.507118 3.327621 4.237667 2.800892 3.748858 19 O 4.307575 2.413932 2.710757 2.383482 3.144961 20 O 2.729853 3.422267 4.274008 1.475308 2.064382 21 C 4.089164 3.552358 4.085546 2.352873 2.903389 22 H 4.649234 4.077936 4.529909 3.222171 3.893545 23 H 4.676058 4.190565 4.636072 2.790413 2.963632 11 12 13 14 15 11 C 0.000000 12 H 1.094756 0.000000 13 C 2.518982 3.490055 0.000000 14 H 3.481920 4.348089 1.101960 0.000000 15 H 2.751887 3.716722 1.107353 1.783937 0.000000 16 C 2.969497 4.010848 1.542102 2.164559 2.210840 17 H 3.945871 4.934857 2.156726 2.241354 2.929383 18 H 3.420078 4.500771 2.212847 2.901996 2.379313 19 O 1.457798 2.060473 2.793627 3.801692 2.414537 20 O 2.379424 3.167181 3.319568 4.393287 3.284067 21 C 2.355879 2.945471 3.615535 4.698512 3.212988 22 H 3.177605 3.870567 3.780105 4.783424 3.108883 23 H 2.765539 2.973937 4.536838 5.622831 4.192892 16 17 18 19 20 16 C 0.000000 17 H 1.100745 0.000000 18 H 1.105632 1.778716 0.000000 19 O 3.401418 4.462609 3.456418 0.000000 20 O 2.782231 3.812747 2.456383 2.285524 0.000000 21 C 3.650643 4.743134 3.328962 1.465102 1.437765 22 H 3.861737 4.894180 3.304755 2.004124 2.073812 23 H 4.582146 5.676500 4.326115 2.048212 2.100053 21 22 23 21 C 0.000000 22 H 1.093538 0.000000 23 H 1.080528 1.893932 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 -1.991510 -0.715900 -0.707761 2 1 0 -2.749657 -1.373951 -1.101149 3 6 0 -2.006323 0.626622 -0.755016 4 1 0 -2.777240 1.240677 -1.191867 5 6 0 -0.818019 1.303898 -0.083318 6 1 0 -0.828727 2.401127 -0.163745 7 6 0 -0.785729 -1.314564 -0.001943 8 1 0 -0.768763 -2.415723 0.003961 9 6 0 0.429162 0.753495 -0.819493 10 1 0 0.590538 1.217417 -1.804591 11 6 0 0.451185 -0.786590 -0.787919 12 1 0 0.568360 -1.280126 -1.758064 13 6 0 -0.749431 -0.725484 1.425688 14 1 0 -1.618190 -1.092656 1.995565 15 1 0 0.164610 -1.092260 1.931884 16 6 0 -0.805056 0.814760 1.374360 17 1 0 -1.728172 1.142815 1.876232 18 1 0 0.044730 1.283864 1.903726 19 8 0 1.621680 -1.137451 0.007073 20 8 0 1.590908 1.147854 -0.000126 21 6 0 2.500206 0.034700 0.034979 22 1 0 2.946184 -0.035696 1.030957 23 1 0 3.108727 -0.024326 -0.855953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0433581 1.1728813 1.0627997 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 389.0252377070 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.022277 0.000621 0.002228 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.106992203462 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 0.000342060 0.000867364 0.000206326 2 1 0.000111579 0.000039616 -0.000138983 3 6 -0.000340977 0.000146292 0.000068074 4 1 -0.000151326 -0.000224506 -0.000142815 5 6 -0.010131699 -0.000472586 -0.009484581 6 1 0.000832212 0.003611464 0.002691030 7 6 -0.000958259 0.006185986 -0.007191491 8 1 -0.002382088 -0.001131526 0.002323666 9 6 0.018496919 -0.000052696 0.004195470 10 1 -0.002185700 -0.000205709 -0.001139996 11 6 -0.000055468 -0.010631820 0.010096797 12 1 -0.001142648 0.000182124 -0.004206686 13 6 -0.000415742 -0.002653521 0.002388665 14 1 -0.000760625 -0.002718251 0.001488542 15 1 0.001425644 0.001936855 0.000376181 16 6 0.002661752 -0.000384003 0.005163140 17 1 0.002100196 0.003283684 0.002376143 18 1 -0.000535119 -0.002717901 0.000256354 19 8 0.002169291 0.003788832 -0.008882491 20 8 -0.000020202 -0.001741345 -0.008632002 21 6 -0.025549326 -0.000531020 0.017498237 22 1 0.008246840 0.002750980 -0.002748600 23 1 0.008242684 0.000671686 -0.006560978 ------------------------------------------------------------------- Cartesian Forces: Max 0.025549326 RMS 0.005822168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007791574 RMS 0.002170823 Search for a local minimum. Step number 20 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 19 20 DE= -5.13D-03 DEPred=-3.70D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 4.9698D+00 1.2742D+00 Trust test= 1.39D+00 RLast= 4.25D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.00910 0.01214 0.01483 0.01749 Eigenvalues --- 0.02370 0.02885 0.03239 0.03626 0.04099 Eigenvalues --- 0.04383 0.04843 0.05085 0.05379 0.05522 Eigenvalues --- 0.05577 0.05693 0.05892 0.06758 0.07386 Eigenvalues --- 0.07597 0.08372 0.08556 0.08764 0.08936 Eigenvalues --- 0.09143 0.09417 0.10186 0.10646 0.11317 Eigenvalues --- 0.11631 0.11932 0.14066 0.15953 0.15985 Eigenvalues --- 0.16288 0.17760 0.18820 0.20023 0.22492 Eigenvalues --- 0.24215 0.24537 0.26021 0.28100 0.32644 Eigenvalues --- 0.35941 0.36945 0.37218 0.37230 0.37231 Eigenvalues --- 0.37234 0.37239 0.37456 0.37812 0.38595 Eigenvalues --- 0.38998 0.41077 0.44816 0.47997 0.52671 Eigenvalues --- 0.58156 0.74587 1.60975 RFO step: Lambda=-3.18095781D-03 EMin= 6.30736877D-03 Quartic linear search produced a step of 0.30026. Iteration 1 RMS(Cart)= 0.01524119 RMS(Int)= 0.00056894 Iteration 2 RMS(Cart)= 0.00039053 RMS(Int)= 0.00044878 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00044878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03755 -0.00011 0.00108 0.00036 0.00144 2.03899 R2 2.53872 -0.00041 0.00035 -0.00502 -0.00465 2.53407 R3 2.87244 0.00051 0.00024 0.00103 0.00126 2.87370 R4 2.03724 -0.00014 0.00140 0.00031 0.00171 2.03895 R5 2.87955 0.00013 0.00148 -0.00154 -0.00004 2.87951 R6 2.07912 0.00322 -0.00111 0.00642 0.00531 2.08443 R7 2.92777 0.00295 0.00019 0.01719 0.01749 2.94526 R8 2.90566 0.00776 -0.00264 0.01238 0.00971 2.91537 R9 2.08116 0.00233 -0.00149 0.00458 0.00309 2.08425 R10 2.94365 0.00097 0.00088 0.00886 0.00969 2.95334 R11 2.91928 0.00472 0.00073 0.00695 0.00764 2.92692 R12 2.08015 0.00082 0.00166 0.00290 0.00456 2.08470 R13 2.91125 0.00506 -0.00168 0.01880 0.01707 2.92832 R14 2.78793 -0.00661 -0.00317 -0.02148 -0.02470 2.76323 R15 2.06879 0.00404 -0.00272 0.00803 0.00531 2.07410 R16 2.75484 -0.00396 0.00306 -0.00821 -0.00516 2.74968 R17 2.08240 0.00152 0.00291 0.00035 0.00326 2.08566 R18 2.09259 -0.00065 0.00129 -0.00001 0.00128 2.09388 R19 2.91415 0.00263 0.00192 0.00432 0.00614 2.92029 R20 2.08011 0.00306 0.00341 0.00284 0.00625 2.08636 R21 2.08934 -0.00009 0.00158 0.00154 0.00311 2.09246 R22 2.76864 -0.00462 -0.03211 -0.01604 -0.04810 2.72054 R23 2.71698 -0.00503 0.01567 0.00202 0.01785 2.73483 R24 2.06649 0.00164 0.00464 0.00510 0.00974 2.07623 R25 2.04190 0.00727 -0.00851 0.01539 0.00688 2.04878 A1 2.20100 -0.00039 -0.00067 -0.00188 -0.00253 2.19847 A2 2.07924 -0.00029 -0.00033 0.00152 0.00121 2.08046 A3 2.00277 0.00069 0.00098 0.00037 0.00129 2.00406 A4 2.20352 -0.00035 -0.00003 -0.00131 -0.00133 2.20219 A5 2.00431 0.00023 0.00042 -0.00225 -0.00186 2.00245 A6 2.07500 0.00012 -0.00039 0.00358 0.00320 2.07821 A7 1.98607 -0.00020 0.00508 -0.00453 0.00049 1.98657 A8 1.83424 0.00101 -0.00417 0.00877 0.00454 1.83878 A9 1.85779 0.00008 -0.00165 0.00485 0.00320 1.86099 A10 1.90434 0.00018 -0.00588 0.01055 0.00466 1.90899 A11 1.96777 -0.00104 0.00250 -0.01738 -0.01493 1.95285 A12 1.90780 0.00012 0.00390 -0.00061 0.00337 1.91117 A13 1.99162 -0.00007 0.00458 -0.00699 -0.00243 1.98919 A14 1.83600 0.00054 -0.00161 0.00632 0.00461 1.84062 A15 1.87295 0.00014 -0.00128 0.00356 0.00231 1.87525 A16 1.90643 0.00001 -0.00376 0.00932 0.00564 1.91207 A17 1.95623 -0.00114 0.00188 -0.01309 -0.01129 1.94494 A18 1.89483 0.00068 -0.00012 0.00237 0.00224 1.89707 A19 1.97526 0.00023 -0.00366 -0.00046 -0.00466 1.97060 A20 1.93576 -0.00142 0.00082 -0.00982 -0.00916 1.92660 A21 1.84942 0.00275 0.00013 0.02711 0.02764 1.87707 A22 2.02369 -0.00086 0.00001 -0.01704 -0.01701 2.00668 A23 1.84307 -0.00069 -0.00156 0.00984 0.00818 1.85125 A24 1.81789 0.00049 0.00502 -0.00368 0.00097 1.81886 A25 1.91540 -0.00011 0.00147 -0.00403 -0.00244 1.91296 A26 1.95986 0.00030 0.00017 0.00263 0.00260 1.96246 A27 1.85545 0.00300 -0.00691 0.02753 0.02048 1.87593 A28 2.01978 -0.00114 0.00347 -0.01474 -0.01128 2.00849 A29 1.83719 -0.00131 -0.00260 -0.00503 -0.00793 1.82927 A30 1.86379 -0.00046 0.00334 -0.00272 0.00076 1.86455 A31 1.90958 -0.00025 -0.00264 0.00479 0.00212 1.91169 A32 1.89182 0.00118 -0.00164 0.00651 0.00485 1.89667 A33 1.92758 -0.00032 -0.00010 -0.00356 -0.00366 1.92392 A34 1.87967 -0.00052 0.00480 -0.00216 0.00265 1.88232 A35 1.89819 0.00082 -0.00265 0.00716 0.00455 1.90274 A36 1.95607 -0.00092 0.00227 -0.01242 -0.01019 1.94587 A37 1.92793 -0.00142 0.00137 -0.00415 -0.00279 1.92514 A38 1.90748 -0.00019 -0.00190 0.00470 0.00279 1.91027 A39 1.90224 0.00170 -0.00234 0.00561 0.00320 1.90544 A40 1.88888 0.00144 -0.00438 0.00926 0.00489 1.89377 A41 1.96072 -0.00085 0.00236 -0.01391 -0.01156 1.94916 A42 1.87530 -0.00066 0.00488 -0.00099 0.00390 1.87920 A43 1.87475 -0.00118 0.00288 0.01508 0.01764 1.89238 A44 1.88034 -0.00120 -0.00599 0.01499 0.00803 1.88837 A45 1.81287 0.00461 0.00971 -0.00047 0.00870 1.82157 A46 1.78277 0.00740 0.00072 0.04815 0.04850 1.83128 A47 1.85281 0.00472 0.04073 0.00137 0.04133 1.89414 A48 1.90711 -0.00398 -0.01065 -0.00909 -0.02106 1.88605 A49 1.95879 -0.00490 -0.00773 -0.00711 -0.01747 1.94132 A50 2.11505 -0.00428 -0.01851 -0.02273 -0.04447 2.07058 D1 0.00063 0.00006 0.00041 -0.00034 0.00009 0.00072 D2 3.11316 0.00012 0.00003 0.00073 0.00077 3.11393 D3 -3.12052 0.00001 0.00182 -0.00064 0.00121 -3.11931 D4 -0.00799 0.00007 0.00145 0.00042 0.00189 -0.00610 D5 0.04966 -0.00061 0.00453 -0.01623 -0.01169 0.03797 D6 2.13885 -0.00027 0.00144 -0.00446 -0.00302 2.13583 D7 -2.12879 0.00082 -0.00006 0.00284 0.00280 -2.12599 D8 -3.11084 -0.00056 0.00321 -0.01599 -0.01278 -3.12362 D9 -1.02165 -0.00023 0.00013 -0.00422 -0.00410 -1.02576 D10 0.99390 0.00086 -0.00137 0.00308 0.00171 0.99561 D11 3.10500 0.00081 -0.00633 0.01975 0.01342 3.11842 D12 1.02268 0.00003 0.00074 0.00357 0.00440 1.02708 D13 -1.00003 -0.00060 -0.00102 -0.00192 -0.00296 -1.00299 D14 -0.06336 0.00085 -0.00667 0.02065 0.01397 -0.04939 D15 -2.14568 0.00007 0.00040 0.00447 0.00496 -2.14072 D16 2.11480 -0.00056 -0.00136 -0.00102 -0.00240 2.11239 D17 1.34893 -0.00148 -0.00835 -0.03342 -0.04169 1.30724 D18 -0.96024 0.00084 -0.00578 0.00022 -0.00567 -0.96590 D19 -2.92259 -0.00052 -0.01208 -0.00531 -0.01716 -2.93975 D20 -0.78718 -0.00192 -0.00868 -0.03882 -0.04750 -0.83467 D21 -3.09635 0.00040 -0.00611 -0.00518 -0.01147 -3.10782 D22 1.22448 -0.00096 -0.01241 -0.01071 -0.02296 1.20152 D23 -2.94630 -0.00083 -0.01054 -0.02370 -0.03416 -2.98046 D24 1.02772 0.00149 -0.00797 0.00994 0.00187 1.02958 D25 -0.93464 0.00013 -0.01427 0.00441 -0.00962 -0.94426 D26 0.98059 -0.00005 -0.00020 -0.00032 -0.00048 0.98011 D27 -1.09573 -0.00084 0.00555 -0.01208 -0.00652 -1.10225 D28 -3.14046 -0.00091 0.00210 -0.01675 -0.01466 3.12807 D29 -3.11325 -0.00094 0.00668 -0.01405 -0.00733 -3.12058 D30 1.09362 -0.00173 0.01243 -0.02580 -0.01338 1.08024 D31 -0.95111 -0.00180 0.00898 -0.03048 -0.02151 -0.97262 D32 -0.99204 -0.00132 0.00361 -0.01265 -0.00899 -1.00102 D33 -3.06835 -0.00211 0.00936 -0.02441 -0.01504 -3.08339 D34 1.17010 -0.00218 0.00591 -0.02908 -0.02317 1.14693 D35 0.98372 -0.00036 -0.00493 0.00099 -0.00388 0.97984 D36 -1.28882 0.00103 -0.01096 0.02220 0.01128 -1.27754 D37 2.96217 -0.00039 -0.01088 0.00747 -0.00366 2.95851 D38 3.12861 -0.00012 -0.00249 0.00151 -0.00090 3.12771 D39 0.85606 0.00126 -0.00852 0.02272 0.01426 0.87032 D40 -1.17613 -0.00015 -0.00844 0.00799 -0.00068 -1.17681 D41 -1.01667 -0.00109 -0.00260 -0.00729 -0.00986 -1.02653 D42 2.99397 0.00029 -0.00862 0.01392 0.00530 2.99927 D43 0.96178 -0.00112 -0.00855 -0.00081 -0.00964 0.95214 D44 1.16805 0.00081 -0.00470 0.00769 0.00300 1.17105 D45 -3.06991 0.00072 -0.00135 0.01146 0.01013 -3.05977 D46 -0.92081 0.00015 0.00033 -0.00196 -0.00168 -0.92249 D47 -1.03161 0.00158 -0.01087 0.02292 0.01203 -1.01959 D48 1.01361 0.00149 -0.00752 0.02669 0.01916 1.03277 D49 -3.12048 0.00092 -0.00584 0.01327 0.00734 -3.11313 D50 -3.13902 0.00183 -0.00728 0.01795 0.01061 -3.12841 D51 -1.09380 0.00174 -0.00393 0.02172 0.01775 -1.07605 D52 1.05530 0.00117 -0.00225 0.00829 0.00593 1.06123 D53 -0.01435 -0.00053 0.00745 -0.00201 0.00547 -0.00888 D54 2.22555 -0.00116 0.01183 -0.01433 -0.00243 2.22313 D55 -2.00456 -0.00328 0.01614 -0.02943 -0.01301 -2.01757 D56 -2.29858 0.00131 0.01195 0.02401 0.03586 -2.26272 D57 -0.05868 0.00068 0.01633 0.01168 0.02797 -0.03071 D58 1.99439 -0.00143 0.02064 -0.00342 0.01738 2.01178 D59 1.96799 0.00228 0.01056 0.02311 0.03391 2.00190 D60 -2.07529 0.00165 0.01494 0.01079 0.02601 -2.04928 D61 -0.02222 -0.00047 0.01925 -0.00431 0.01543 -0.00679 D62 2.42211 -0.00168 -0.02449 -0.01548 -0.03958 2.38253 D63 -1.76108 -0.00041 -0.02943 0.00217 -0.02670 -1.78778 D64 0.37892 -0.00148 -0.02770 -0.01442 -0.04177 0.33715 D65 -2.36568 0.00160 -0.01024 0.01353 0.00331 -2.36237 D66 -0.33403 0.00222 -0.01301 0.01901 0.00602 -0.32801 D67 1.82185 -0.00007 -0.00860 -0.00240 -0.01098 1.81087 D68 -0.04302 0.00013 0.00009 0.00289 0.00297 -0.04005 D69 2.04456 -0.00005 -0.00414 0.01188 0.00774 2.05230 D70 -2.17106 -0.00044 0.00049 0.00833 0.00878 -2.16228 D71 -2.13874 0.00012 0.00510 -0.00533 -0.00026 -2.13900 D72 -0.05116 -0.00006 0.00086 0.00366 0.00452 -0.04665 D73 2.01640 -0.00045 0.00549 0.00011 0.00556 2.02196 D74 2.06824 0.00079 -0.00052 0.00029 -0.00024 2.06801 D75 -2.12736 0.00061 -0.00476 0.00927 0.00454 -2.12282 D76 -0.05980 0.00022 -0.00013 0.00573 0.00558 -0.05422 D77 0.57138 -0.00144 -0.00106 -0.03086 -0.03179 0.53959 D78 2.55461 -0.00148 -0.00902 -0.02339 -0.03323 2.52137 D79 -1.49696 -0.00012 -0.01135 -0.02321 -0.03498 -1.53194 D80 -0.58751 0.00111 0.01691 0.02677 0.04384 -0.54368 D81 -2.47971 -0.00779 0.01546 -0.02373 -0.00645 -2.48616 D82 1.40638 0.00700 0.06612 0.02488 0.08906 1.49543 Item Value Threshold Converged? Maximum Force 0.007792 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.084188 0.001800 NO RMS Displacement 0.015176 0.001200 NO Predicted change in Energy=-1.839133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.008357 -1.115052 -0.077499 2 1 0 -7.083834 -1.180615 -0.134633 3 6 0 -5.282563 0.009645 -0.158047 4 1 0 -5.668412 1.008499 -0.290616 5 6 0 -3.779376 -0.189518 -0.007560 6 1 0 -3.195210 0.741619 -0.099290 7 6 0 -5.198293 -2.383385 0.140782 8 1 0 -5.807380 -3.301730 0.186961 9 6 0 -3.376099 -1.167825 -1.151849 10 1 0 -3.356302 -0.684219 -2.143179 11 6 0 -4.218478 -2.466127 -1.073956 12 1 0 -4.727889 -2.746705 -2.004775 13 6 0 -4.369564 -2.188112 1.434632 14 1 0 -5.048044 -2.141432 2.303889 15 1 0 -3.707214 -3.066379 1.567569 16 6 0 -3.559269 -0.874521 1.357137 17 1 0 -3.901224 -0.203707 2.164608 18 1 0 -2.476348 -1.052657 1.504174 19 8 0 -3.254863 -3.518068 -0.787445 20 8 0 -2.007542 -1.611606 -0.890606 21 6 0 -1.941524 -3.037490 -1.129173 22 1 0 -1.274057 -3.478351 -0.376011 23 1 0 -1.757642 -3.252312 -2.175815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078988 0.000000 3 C 1.340973 2.159131 0.000000 4 H 2.161123 2.611507 1.078964 0.000000 5 C 2.414511 3.452226 1.523773 2.254734 0.000000 6 H 3.370682 4.337929 2.212753 2.494906 1.103033 7 C 1.520697 2.253392 2.413088 3.451376 2.616942 8 H 2.211762 2.496375 3.370411 4.338833 3.719745 9 C 2.843553 3.844762 2.451262 3.276097 1.558562 10 H 3.389106 4.263234 2.851785 3.412204 2.232620 11 C 2.453976 3.277978 2.846158 3.845642 2.552050 12 H 2.831303 3.391246 3.363856 4.233731 3.380495 13 C 2.474599 3.293161 2.863622 3.857695 2.534288 14 H 2.765260 3.318735 3.277691 4.127757 3.280591 15 H 3.436450 4.225537 3.862823 4.889150 3.280636 16 C 2.848520 3.839483 2.459120 3.272513 1.542748 17 H 3.208988 4.045969 2.710782 3.258914 2.175628 18 H 3.870487 4.891931 3.430204 4.202250 2.174448 19 O 3.722933 4.533307 4.117337 5.153821 3.458696 20 O 4.112691 5.150339 3.727044 4.541686 2.437519 21 C 4.619622 5.557018 4.625003 5.564431 3.570246 22 H 5.299800 6.252309 5.318058 6.280882 4.150759 23 H 5.199941 6.068499 5.209301 6.082977 4.262563 6 7 8 9 10 6 H 0.000000 7 C 3.719628 0.000000 8 H 4.822245 1.102940 0.000000 9 C 2.187825 2.543399 3.501013 0.000000 10 H 2.497288 3.390660 4.276529 1.103178 0.000000 11 C 3.505237 1.562842 2.193799 1.549600 2.249840 12 H 4.260092 2.226364 2.505406 2.246705 2.480777 13 C 3.509323 1.548862 2.205480 2.952600 4.011126 14 H 4.185719 2.181776 2.530665 3.960485 4.976130 15 H 4.188248 2.173826 2.524315 3.333075 4.423515 16 C 2.205817 2.538226 3.509224 2.532704 3.511356 17 H 2.552906 3.244882 4.140322 3.493446 4.368622 18 H 2.511431 3.322448 4.229557 2.806648 3.770046 19 O 4.315328 2.434344 2.740732 2.381414 3.143089 20 O 2.752164 3.440973 4.296095 1.462237 2.061102 21 C 4.112670 3.556288 4.092294 2.356728 2.927062 22 H 4.644950 4.106782 4.571558 3.218546 3.907148 23 H 4.725468 4.237893 4.688873 2.830723 3.025208 11 12 13 14 15 11 C 0.000000 12 H 1.097564 0.000000 13 C 2.528465 3.502848 0.000000 14 H 3.493343 4.362732 1.103685 0.000000 15 H 2.756692 3.729023 1.108031 1.787601 0.000000 16 C 2.979593 4.021591 1.545349 2.172062 2.206901 17 H 3.963268 4.953177 2.165657 2.255964 2.930698 18 H 3.417553 4.500217 2.208701 2.904926 2.360959 19 O 1.455067 2.060752 2.819391 3.829748 2.440233 20 O 2.377406 3.151208 3.364259 4.441865 3.323835 21 C 2.348195 2.935143 3.631792 4.715856 3.223494 22 H 3.190821 3.888076 3.811208 4.817904 3.141255 23 H 2.808539 3.017824 4.581483 5.668205 4.224728 16 17 18 19 20 16 C 0.000000 17 H 1.104054 0.000000 18 H 1.107280 1.785262 0.000000 19 O 3.417635 4.485241 3.454831 0.000000 20 O 2.829045 3.860381 2.503432 2.280581 0.000000 21 C 3.671139 4.766522 3.340675 1.439650 1.447210 22 H 3.873748 4.907142 3.296149 2.023474 2.070639 23 H 4.624013 5.720857 4.347107 2.059094 2.099078 21 22 23 21 C 0.000000 22 H 1.098692 0.000000 23 H 1.084169 1.877296 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 -1.991805 -0.701381 -0.732865 2 1 0 -2.747594 -1.351503 -1.145589 3 6 0 -2.006788 0.639265 -0.758421 4 1 0 -2.774998 1.259418 -1.193653 5 6 0 -0.824047 1.303382 -0.064192 6 1 0 -0.839391 2.405174 -0.114195 7 6 0 -0.793814 -1.313069 -0.023518 8 1 0 -0.786432 -2.415980 -0.026383 9 6 0 0.440599 0.769795 -0.802481 10 1 0 0.583557 1.228447 -1.795558 11 6 0 0.460293 -0.779617 -0.788449 12 1 0 0.583947 -1.252211 -1.771307 13 6 0 -0.771612 -0.750578 1.419424 14 1 0 -1.645291 -1.130093 1.976895 15 1 0 0.141617 -1.116864 1.928914 16 6 0 -0.823781 0.793646 1.391913 17 1 0 -1.749212 1.122044 1.896559 18 1 0 0.031656 1.241528 1.933850 19 8 0 1.633508 -1.129548 -0.002106 20 8 0 1.608066 1.150882 -0.008799 21 6 0 2.503986 0.015901 0.050891 22 1 0 2.949850 -0.013732 1.054610 23 1 0 3.161508 -0.010961 -0.810714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387129 1.1613521 1.0552518 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 388.3312758864 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006573 0.002631 0.000323 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.109574642478 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9971 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 -0.000445440 -0.002315227 0.000203417 2 1 0.000387237 -0.000348681 -0.000069858 3 6 0.002640314 0.001666412 -0.000206338 4 1 0.000332562 -0.000445046 -0.000099903 5 6 -0.005589668 -0.002602049 -0.008527273 6 1 -0.000035865 0.001988786 0.001557181 7 6 0.002211331 0.003758083 -0.006484826 8 1 -0.001719923 -0.000445961 0.001288325 9 6 0.009246451 0.000206900 0.005356772 10 1 -0.001396799 0.000046320 0.000266119 11 6 -0.001316538 -0.003715651 0.009518408 12 1 -0.000939702 -0.000001790 -0.002365985 13 6 -0.000079006 -0.000471033 0.000293271 14 1 -0.000005127 -0.002506374 0.000229478 15 1 0.000295952 0.001889842 0.000086141 16 6 0.001119497 -0.001403547 0.002997409 17 1 0.002550808 0.001827069 0.000456083 18 1 -0.001490007 -0.001507269 -0.000168691 19 8 -0.005608463 -0.003165826 -0.003988285 20 8 0.002272221 -0.002022151 -0.006326575 21 6 -0.010837337 0.006969958 0.013965605 22 1 0.003583202 0.002009987 -0.002481941 23 1 0.004824300 0.000587248 -0.005498532 ------------------------------------------------------------------- Cartesian Forces: Max 0.013965605 RMS 0.003825116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006429951 RMS 0.001579673 Search for a local minimum. Step number 21 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 19 20 21 DE= -2.58D-03 DEPred=-1.84D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 4.9698D+00 6.5237D-01 Trust test= 1.40D+00 RLast= 2.17D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.00907 0.01221 0.01482 0.01747 Eigenvalues --- 0.02052 0.02693 0.03267 0.03688 0.04083 Eigenvalues --- 0.04397 0.04824 0.05073 0.05407 0.05546 Eigenvalues --- 0.05565 0.05703 0.05945 0.06835 0.07335 Eigenvalues --- 0.07554 0.08228 0.08556 0.08698 0.09045 Eigenvalues --- 0.09058 0.09218 0.10061 0.10697 0.10801 Eigenvalues --- 0.11514 0.12462 0.12600 0.15948 0.15979 Eigenvalues --- 0.16412 0.17702 0.18850 0.20095 0.22507 Eigenvalues --- 0.24034 0.24251 0.26657 0.28799 0.33297 Eigenvalues --- 0.35339 0.36997 0.37220 0.37230 0.37231 Eigenvalues --- 0.37233 0.37239 0.37462 0.37751 0.38315 Eigenvalues --- 0.38843 0.42176 0.44863 0.46863 0.52198 Eigenvalues --- 0.57956 0.75388 1.63688 RFO step: Lambda=-1.66313352D-03 EMin= 6.26102920D-03 Quartic linear search produced a step of 0.64131. Iteration 1 RMS(Cart)= 0.02113073 RMS(Int)= 0.00058594 Iteration 2 RMS(Cart)= 0.00051135 RMS(Int)= 0.00034926 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00034926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03899 -0.00036 0.00092 -0.00012 0.00080 2.03980 R2 2.53407 0.00168 -0.00298 0.00556 0.00256 2.53663 R3 2.87370 -0.00159 0.00081 -0.00650 -0.00572 2.86798 R4 2.03895 -0.00052 0.00109 -0.00059 0.00050 2.03945 R5 2.87951 -0.00195 -0.00003 -0.00912 -0.00912 2.87039 R6 2.08443 0.00153 0.00340 0.00109 0.00449 2.08892 R7 2.94526 -0.00380 0.01121 -0.02338 -0.01198 2.93327 R8 2.91537 0.00350 0.00623 0.00546 0.01171 2.92709 R9 2.08425 0.00138 0.00198 0.00192 0.00390 2.08815 R10 2.95334 -0.00485 0.00622 -0.02370 -0.01764 2.93570 R11 2.92692 0.00119 0.00490 0.00125 0.00610 2.93303 R12 2.08470 -0.00024 0.00292 0.00040 0.00332 2.08802 R13 2.92832 0.00306 0.01095 0.01255 0.02350 2.95182 R14 2.76323 -0.00398 -0.01584 -0.01136 -0.02733 2.73590 R15 2.07410 0.00244 0.00340 0.00391 0.00731 2.08141 R16 2.74968 -0.00301 -0.00331 -0.00720 -0.01039 2.73929 R17 2.08566 0.00008 0.00209 -0.00258 -0.00049 2.08518 R18 2.09388 -0.00131 0.00082 -0.00128 -0.00046 2.09342 R19 2.92029 0.00073 0.00394 -0.00719 -0.00329 2.91700 R20 2.08636 0.00065 0.00401 -0.00293 0.00108 2.08744 R21 2.09246 -0.00124 0.00200 -0.00151 0.00049 2.09294 R22 2.72054 0.00305 -0.03085 -0.00046 -0.03133 2.68921 R23 2.73483 -0.00643 0.01145 0.00585 0.01739 2.75222 R24 2.07623 -0.00033 0.00625 -0.00396 0.00229 2.07851 R25 2.04878 0.00601 0.00441 0.00754 0.01195 2.06073 A1 2.19847 0.00038 -0.00162 0.00265 0.00106 2.19953 A2 2.08046 -0.00036 0.00078 -0.00262 -0.00181 2.07865 A3 2.00406 -0.00002 0.00083 -0.00008 0.00069 2.00475 A4 2.20219 0.00014 -0.00085 0.00155 0.00070 2.20289 A5 2.00245 0.00001 -0.00119 -0.00020 -0.00141 2.00104 A6 2.07821 -0.00015 0.00205 -0.00131 0.00075 2.07896 A7 1.98657 -0.00050 0.00032 -0.00043 -0.00013 1.98644 A8 1.83878 0.00092 0.00291 0.00287 0.00575 1.84453 A9 1.86099 0.00052 0.00205 0.00607 0.00810 1.86910 A10 1.90899 0.00030 0.00299 0.00525 0.00806 1.91706 A11 1.95285 -0.00022 -0.00957 -0.00488 -0.01449 1.93836 A12 1.91117 -0.00100 0.00216 -0.00894 -0.00664 1.90452 A13 1.98919 -0.00043 -0.00156 -0.00251 -0.00413 1.98506 A14 1.84062 0.00041 0.00296 0.00250 0.00541 1.84603 A15 1.87525 0.00069 0.00148 0.00479 0.00635 1.88161 A16 1.91207 0.00047 0.00361 0.00741 0.01106 1.92313 A17 1.94494 -0.00035 -0.00724 -0.00283 -0.01009 1.93486 A18 1.89707 -0.00077 0.00144 -0.00966 -0.00830 1.88877 A19 1.97060 0.00009 -0.00299 -0.00550 -0.00942 1.96117 A20 1.92660 -0.00067 -0.00588 -0.00177 -0.00794 1.91865 A21 1.87707 0.00028 0.01773 -0.00212 0.01604 1.89311 A22 2.00668 -0.00070 -0.01091 -0.01107 -0.02217 1.98451 A23 1.85125 -0.00058 0.00525 0.01189 0.01723 1.86848 A24 1.81886 0.00180 0.00062 0.01132 0.01156 1.83042 A25 1.91296 0.00069 -0.00157 0.00246 0.00109 1.91405 A26 1.96246 0.00028 0.00167 -0.00060 0.00087 1.96333 A27 1.87593 0.00022 0.01313 0.00093 0.01389 1.88982 A28 2.00849 -0.00121 -0.00723 -0.00781 -0.01513 1.99336 A29 1.82927 0.00007 -0.00508 0.00160 -0.00373 1.82553 A30 1.86455 -0.00001 0.00049 0.00419 0.00475 1.86930 A31 1.91169 -0.00040 0.00136 0.00153 0.00270 1.91440 A32 1.89667 0.00060 0.00311 -0.00587 -0.00296 1.89371 A33 1.92392 0.00001 -0.00235 0.00097 -0.00143 1.92249 A34 1.88232 -0.00046 0.00170 -0.00142 0.00043 1.88275 A35 1.90274 0.00088 0.00292 0.02003 0.02300 1.92574 A36 1.94587 -0.00065 -0.00654 -0.01519 -0.02182 1.92406 A37 1.92514 -0.00080 -0.00179 0.00030 -0.00150 1.92364 A38 1.91027 -0.00035 0.00179 0.00033 0.00197 1.91224 A39 1.90544 0.00086 0.00205 -0.00723 -0.00548 1.89995 A40 1.89377 0.00130 0.00314 0.02171 0.02483 1.91860 A41 1.94916 -0.00044 -0.00741 -0.01456 -0.02205 1.92711 A42 1.87920 -0.00057 0.00250 -0.00020 0.00249 1.88169 A43 1.89238 -0.00392 0.01131 -0.00530 0.00547 1.89786 A44 1.88837 -0.00229 0.00515 -0.00998 -0.00594 1.88243 A45 1.82157 0.00538 0.00558 0.02279 0.02765 1.84922 A46 1.83128 0.00348 0.03111 0.00716 0.03813 1.86940 A47 1.89414 0.00180 0.02650 -0.00204 0.02408 1.91821 A48 1.88605 -0.00256 -0.01350 -0.00237 -0.01715 1.86890 A49 1.94132 -0.00419 -0.01120 -0.01246 -0.02483 1.91649 A50 2.07058 -0.00231 -0.02852 -0.00758 -0.03830 2.03228 D1 0.00072 0.00009 0.00006 -0.00128 -0.00118 -0.00046 D2 3.11393 0.00025 0.00050 0.00041 0.00094 3.11487 D3 -3.11931 -0.00007 0.00078 0.00122 0.00208 -3.11723 D4 -0.00610 0.00010 0.00121 0.00291 0.00420 -0.00190 D5 0.03797 -0.00024 -0.00750 -0.00501 -0.01248 0.02549 D6 2.13583 0.00037 -0.00193 0.00440 0.00250 2.13833 D7 -2.12599 0.00000 0.00180 -0.00324 -0.00144 -2.12742 D8 -3.12362 -0.00008 -0.00820 -0.00726 -0.01546 -3.13908 D9 -1.02576 0.00052 -0.00263 0.00215 -0.00048 -1.02623 D10 0.99561 0.00015 0.00110 -0.00549 -0.00442 0.99120 D11 3.11842 0.00025 0.00860 0.00587 0.01450 3.13292 D12 1.02708 -0.00045 0.00282 -0.00226 0.00073 1.02782 D13 -1.00299 0.00003 -0.00190 0.00381 0.00186 -1.00113 D14 -0.04939 0.00041 0.00896 0.00748 0.01646 -0.03293 D15 -2.14072 -0.00028 0.00318 -0.00065 0.00269 -2.13803 D16 2.11239 0.00019 -0.00154 0.00542 0.00382 2.11621 D17 1.30724 -0.00082 -0.02674 -0.02439 -0.05103 1.25621 D18 -0.96590 0.00064 -0.00363 -0.00298 -0.00679 -0.97269 D19 -2.93975 -0.00129 -0.01100 -0.01429 -0.02509 -2.96484 D20 -0.83467 -0.00094 -0.03046 -0.02848 -0.05888 -0.89356 D21 -3.10782 0.00053 -0.00736 -0.00706 -0.01464 -3.12246 D22 1.20152 -0.00141 -0.01472 -0.01837 -0.03294 1.16858 D23 -2.98046 -0.00021 -0.02191 -0.02002 -0.04180 -3.02226 D24 1.02958 0.00125 0.00120 0.00140 0.00244 1.03202 D25 -0.94426 -0.00068 -0.00617 -0.00992 -0.01585 -0.96012 D26 0.98011 -0.00018 -0.00031 -0.00713 -0.00742 0.97269 D27 -1.10225 -0.00106 -0.00418 -0.03423 -0.03840 -1.14066 D28 3.12807 -0.00068 -0.00940 -0.02998 -0.03936 3.08871 D29 -3.12058 -0.00059 -0.00470 -0.00658 -0.01132 -3.13189 D30 1.08024 -0.00147 -0.00858 -0.03368 -0.04230 1.03794 D31 -0.97262 -0.00109 -0.01380 -0.02943 -0.04325 -1.01588 D32 -1.00102 -0.00104 -0.00576 -0.00932 -0.01508 -1.01610 D33 -3.08339 -0.00193 -0.00964 -0.03641 -0.04606 -3.12945 D34 1.14693 -0.00154 -0.01486 -0.03217 -0.04702 1.09991 D35 0.97984 -0.00020 -0.00249 -0.00632 -0.00883 0.97102 D36 -1.27754 0.00064 0.00723 0.00262 0.00987 -1.26767 D37 2.95851 0.00035 -0.00235 -0.00274 -0.00532 2.95319 D38 3.12771 -0.00021 -0.00058 -0.00367 -0.00418 3.12353 D39 0.87032 0.00063 0.00914 0.00528 0.01452 0.88484 D40 -1.17681 0.00034 -0.00044 -0.00009 -0.00067 -1.17748 D41 -1.02653 -0.00084 -0.00632 -0.00864 -0.01499 -1.04152 D42 2.99927 0.00000 0.00340 0.00031 0.00371 3.00298 D43 0.95214 -0.00029 -0.00618 -0.00506 -0.01148 0.94066 D44 1.17105 0.00098 0.00192 0.02681 0.02874 1.19979 D45 -3.05977 0.00055 0.00650 0.02258 0.02908 -3.03070 D46 -0.92249 0.00014 -0.00108 0.00052 -0.00060 -0.92310 D47 -1.01959 0.00128 0.00771 0.02848 0.03620 -0.98339 D48 1.03277 0.00084 0.01229 0.02425 0.03654 1.06931 D49 -3.11313 0.00043 0.00471 0.00220 0.00685 -3.10628 D50 -3.12841 0.00142 0.00681 0.02741 0.03414 -3.09427 D51 -1.07605 0.00099 0.01138 0.02318 0.03448 -1.04157 D52 1.06123 0.00058 0.00380 0.00113 0.00480 1.06603 D53 -0.00888 -0.00042 0.00351 0.00576 0.00937 0.00049 D54 2.22313 -0.00042 -0.00156 0.00071 -0.00067 2.22245 D55 -2.01757 -0.00103 -0.00834 0.00272 -0.00526 -2.02284 D56 -2.26272 0.00065 0.02300 0.02455 0.04732 -2.21540 D57 -0.03071 0.00065 0.01793 0.01950 0.03727 0.00656 D58 2.01178 0.00004 0.01115 0.02152 0.03268 2.04446 D59 2.00190 0.00055 0.02175 0.00849 0.03049 2.03239 D60 -2.04928 0.00055 0.01668 0.00344 0.02044 -2.02883 D61 -0.00679 -0.00005 0.00990 0.00546 0.01585 0.00906 D62 2.38253 -0.00074 -0.02539 -0.02394 -0.04884 2.33369 D63 -1.78778 -0.00080 -0.01712 -0.02506 -0.04159 -1.82937 D64 0.33715 -0.00098 -0.02679 -0.02647 -0.05287 0.28428 D65 -2.36237 0.00152 0.00212 0.01198 0.01433 -2.34804 D66 -0.32801 0.00244 0.00386 0.01598 0.02007 -0.30794 D67 1.81087 0.00107 -0.00704 0.00988 0.00295 1.81382 D68 -0.04005 0.00008 0.00190 0.00547 0.00734 -0.03272 D69 2.05230 -0.00003 0.00496 0.01950 0.02453 2.07683 D70 -2.16228 -0.00016 0.00563 0.02434 0.02982 -2.13246 D71 -2.13900 0.00001 -0.00017 -0.00958 -0.00985 -2.14885 D72 -0.04665 -0.00010 0.00290 0.00445 0.00735 -0.03930 D73 2.02196 -0.00023 0.00357 0.00929 0.01264 2.03460 D74 2.06801 0.00041 -0.00015 -0.01137 -0.01144 2.05657 D75 -2.12282 0.00030 0.00291 0.00266 0.00575 -2.11707 D76 -0.05422 0.00017 0.00358 0.00750 0.01105 -0.04317 D77 0.53959 -0.00117 -0.02039 -0.02646 -0.04720 0.49238 D78 2.52137 -0.00047 -0.02131 -0.01708 -0.03837 2.48301 D79 -1.53194 0.00001 -0.02243 -0.02297 -0.04522 -1.57716 D80 -0.54368 0.00092 0.02811 0.03192 0.06056 -0.48312 D81 -2.48616 -0.00439 -0.00414 0.01456 0.01207 -2.47409 D82 1.49543 0.00406 0.05711 0.03636 0.09212 1.58756 Item Value Threshold Converged? Maximum Force 0.006430 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.089906 0.001800 NO RMS Displacement 0.021231 0.001200 NO Predicted change in Energy=-1.294018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.010006 -1.110649 -0.086316 2 1 0 -7.085896 -1.174469 -0.145657 3 6 0 -5.280387 0.013425 -0.163510 4 1 0 -5.662688 1.013918 -0.296176 5 6 0 -3.782997 -0.191533 -0.011829 6 1 0 -3.194979 0.741538 -0.086265 7 6 0 -5.206541 -2.378951 0.135427 8 1 0 -5.825009 -3.292820 0.193519 9 6 0 -3.374998 -1.163638 -1.151101 10 1 0 -3.401816 -0.681528 -2.144948 11 6 0 -4.224331 -2.471729 -1.064587 12 1 0 -4.731125 -2.744179 -2.003782 13 6 0 -4.373076 -2.192381 1.431388 14 1 0 -5.045424 -2.172292 2.306086 15 1 0 -3.696487 -3.062481 1.542529 16 6 0 -3.554595 -0.885937 1.353774 17 1 0 -3.854588 -0.204670 2.169909 18 1 0 -2.474126 -1.099435 1.470571 19 8 0 -3.259240 -3.515892 -0.782504 20 8 0 -2.010569 -1.590638 -0.922942 21 6 0 -1.958703 -3.034994 -1.102609 22 1 0 -1.270840 -3.430775 -0.341041 23 1 0 -1.721062 -3.269936 -2.140638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079413 0.000000 3 C 1.342329 2.161313 0.000000 4 H 2.162974 2.614807 1.079231 0.000000 5 C 2.410372 3.448654 1.518944 2.251044 0.000000 6 H 3.369715 4.337493 2.210214 2.491554 1.105409 7 C 1.517668 2.249835 2.412111 3.450494 2.613993 8 H 2.207804 2.488430 3.369768 4.337527 3.718865 9 C 2.842506 3.844710 2.447717 3.272029 1.552222 10 H 3.350338 4.220497 2.817460 3.376986 2.221618 11 C 2.449120 3.273510 2.846609 3.848254 2.549974 12 H 2.825002 3.385493 3.360457 4.231669 3.373844 13 C 2.480546 3.298880 2.869233 3.863668 2.536624 14 H 2.789460 3.342188 3.306278 4.159893 3.299979 15 H 3.437318 4.231153 3.857526 4.885059 3.265862 16 C 2.855415 3.847288 2.467663 3.282656 1.548947 17 H 3.249181 4.091908 2.743231 3.291771 2.182952 18 H 3.863479 4.887356 3.432751 4.213618 2.175992 19 O 3.719756 4.531129 4.113911 5.150947 3.452481 20 O 4.114101 5.151341 3.720412 4.529295 2.434979 21 C 4.598806 5.537637 4.605253 5.546488 3.550088 22 H 5.282761 6.240510 5.288714 6.248650 4.112420 23 H 5.222816 6.095275 5.230515 6.106542 4.273169 6 7 8 9 10 6 H 0.000000 7 C 3.719272 0.000000 8 H 4.824042 1.105004 0.000000 9 C 2.189973 2.546898 3.513399 0.000000 10 H 2.511190 3.367252 4.261354 1.104935 0.000000 11 C 3.513085 1.553505 2.195266 1.562035 2.246894 12 H 4.264604 2.221627 2.515099 2.250390 2.457951 13 C 3.507002 1.552091 2.202588 2.953595 4.002025 14 H 4.199750 2.186419 2.515209 3.969868 4.973483 15 H 4.168338 2.174261 2.530512 3.311284 4.399233 16 C 2.202660 2.538185 3.506288 2.526613 3.508016 17 H 2.533913 3.270229 4.162373 3.489805 4.364675 18 H 2.516456 3.299374 4.203596 2.772879 3.755960 19 O 4.314463 2.434587 2.754188 2.383771 3.148048 20 O 2.746252 3.457719 4.323640 1.447775 2.062850 21 C 4.101650 3.537172 4.085921 2.347386 2.950907 22 H 4.601675 4.101597 4.587509 3.197434 3.918354 23 H 4.741815 4.257099 4.721356 2.855027 3.086229 11 12 13 14 15 11 C 0.000000 12 H 1.101434 0.000000 13 C 2.515959 3.497581 0.000000 14 H 3.482139 4.358991 1.103428 0.000000 15 H 2.724823 3.707845 1.107789 1.787481 0.000000 16 C 2.968459 4.013785 1.543610 2.187276 2.189316 17 H 3.967144 4.963580 2.182943 2.303947 2.930133 18 H 3.372453 4.457618 2.191364 2.908725 2.313632 19 O 1.449568 2.062403 2.809560 3.812493 2.408847 20 O 2.386866 3.146474 3.389159 4.469372 3.329742 21 C 2.334906 2.929678 3.600047 4.678815 3.165029 22 H 3.188479 3.899961 3.781400 4.778969 3.093095 23 H 2.839257 3.058697 4.577518 5.659467 4.184622 16 17 18 19 20 16 C 0.000000 17 H 1.104625 0.000000 18 H 1.107537 1.787555 0.000000 19 O 3.401114 4.476089 3.395882 0.000000 20 O 2.839728 3.858372 2.486980 2.299023 0.000000 21 C 3.633062 4.723822 3.260876 1.423070 1.456412 22 H 3.816298 4.836152 3.188256 2.038595 2.066860 23 H 4.610446 5.703386 4.280072 2.066644 2.094431 21 22 23 21 C 0.000000 22 H 1.099902 0.000000 23 H 1.090493 1.862021 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 -1.996256 -0.677833 -0.741140 2 1 0 -2.756929 -1.316321 -1.164038 3 6 0 -2.004702 0.664464 -0.737520 4 1 0 -2.771186 1.298435 -1.156234 5 6 0 -0.817712 1.303606 -0.037703 6 1 0 -0.834146 2.408819 -0.050448 7 6 0 -0.802973 -1.310322 -0.048790 8 1 0 -0.813527 -2.415157 -0.064933 9 6 0 0.439453 0.786763 -0.787238 10 1 0 0.545027 1.236444 -1.790992 11 6 0 0.450343 -0.775216 -0.794605 12 1 0 0.567944 -1.221396 -1.794730 13 6 0 -0.763643 -0.779259 1.409090 14 1 0 -1.619059 -1.185111 1.975748 15 1 0 0.165862 -1.141977 1.890394 16 6 0 -0.800495 0.763903 1.414075 17 1 0 -1.698983 1.117313 1.950747 18 1 0 0.087741 1.169877 1.936433 19 8 0 1.625254 -1.135943 -0.026030 20 8 0 1.613186 1.163047 -0.027756 21 6 0 2.481883 -0.002736 0.058569 22 1 0 2.921572 -0.004028 1.066763 23 1 0 3.182780 -0.003951 -0.776845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0318125 1.1673973 1.0586772 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 388.5556908678 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008589 -0.002717 0.001904 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111077217080 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 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 -0.000703072 0.000151215 0.000545755 2 1 0.000563611 -0.000094682 -0.000120792 3 6 0.000067090 0.000418039 0.000192573 4 1 0.000162423 -0.000595776 -0.000090978 5 6 -0.002136168 -0.000717523 -0.002195853 6 1 -0.000482080 0.001223759 0.000787280 7 6 0.001514633 0.001329582 -0.001433678 8 1 -0.001202034 -0.000091894 0.000530572 9 6 0.000103987 -0.001281079 0.001271925 10 1 0.000345551 -0.000247163 0.000289278 11 6 0.000011716 0.002290068 0.002748824 12 1 -0.000031584 -0.000262388 -0.001026181 13 6 -0.000894394 -0.000094513 -0.000167492 14 1 0.000607830 -0.001046644 -0.000318802 15 1 -0.000511637 0.000298549 0.000701540 16 6 0.000540231 -0.000058425 0.001185458 17 1 0.001676429 0.000086209 -0.000441772 18 1 -0.000757133 0.000153633 0.000248027 19 8 -0.007683714 -0.005912177 -0.000938444 20 8 0.002435665 -0.007799058 -0.004931792 21 6 0.003699792 0.011214159 0.007884431 22 1 0.000713025 0.000672820 -0.001110464 23 1 0.001959835 0.000363290 -0.003609414 ------------------------------------------------------------------- Cartesian Forces: Max 0.011214159 RMS 0.002567069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008250910 RMS 0.001133468 Search for a local minimum. Step number 22 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 20 21 22 DE= -1.50D-03 DEPred=-1.29D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 4.9698D+00 8.3683D-01 Trust test= 1.16D+00 RLast= 2.79D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.00905 0.01228 0.01479 0.01725 Eigenvalues --- 0.01917 0.02666 0.03306 0.03742 0.04081 Eigenvalues --- 0.04406 0.04790 0.05064 0.05332 0.05424 Eigenvalues --- 0.05577 0.05672 0.05933 0.06863 0.07198 Eigenvalues --- 0.07289 0.07925 0.08585 0.08648 0.08961 Eigenvalues --- 0.09038 0.09070 0.09842 0.10475 0.10783 Eigenvalues --- 0.11498 0.12331 0.14056 0.15960 0.15977 Eigenvalues --- 0.16454 0.18276 0.18949 0.20223 0.22508 Eigenvalues --- 0.24158 0.24364 0.26614 0.28806 0.33165 Eigenvalues --- 0.35119 0.36972 0.37221 0.37230 0.37231 Eigenvalues --- 0.37233 0.37266 0.37453 0.37729 0.38189 Eigenvalues --- 0.38849 0.41791 0.44883 0.47323 0.52035 Eigenvalues --- 0.57888 0.75920 1.65233 RFO step: Lambda=-5.91589632D-04 EMin= 6.40944028D-03 Quartic linear search produced a step of 0.20345. Iteration 1 RMS(Cart)= 0.00745148 RMS(Int)= 0.00009335 Iteration 2 RMS(Cart)= 0.00007583 RMS(Int)= 0.00006825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03980 -0.00055 0.00016 -0.00142 -0.00125 2.03854 R2 2.53663 -0.00046 0.00052 -0.00318 -0.00268 2.53396 R3 2.86798 -0.00023 -0.00116 -0.00062 -0.00179 2.86618 R4 2.03945 -0.00060 0.00010 -0.00145 -0.00135 2.03810 R5 2.87039 -0.00035 -0.00186 -0.00136 -0.00323 2.86716 R6 2.08892 0.00072 0.00091 0.00258 0.00350 2.09242 R7 2.93327 0.00057 -0.00244 0.00655 0.00414 2.93742 R8 2.92709 0.00109 0.00238 0.00430 0.00669 2.93377 R9 2.08815 0.00078 0.00079 0.00261 0.00340 2.09155 R10 2.93570 -0.00026 -0.00359 0.00385 0.00024 2.93594 R11 2.93303 0.00015 0.00124 0.00109 0.00233 2.93536 R12 2.08802 -0.00038 0.00068 -0.00030 0.00038 2.08840 R13 2.95182 -0.00053 0.00478 -0.00430 0.00050 2.95231 R14 2.73590 0.00102 -0.00556 -0.00196 -0.00754 2.72836 R15 2.08141 0.00095 0.00149 0.00391 0.00539 2.08680 R16 2.73929 0.00079 -0.00211 0.00030 -0.00180 2.73749 R17 2.08518 -0.00064 -0.00010 -0.00314 -0.00324 2.08193 R18 2.09342 -0.00048 -0.00009 -0.00004 -0.00014 2.09328 R19 2.91700 0.00082 -0.00067 0.00893 0.00826 2.92526 R20 2.08744 -0.00073 0.00022 -0.00362 -0.00341 2.08403 R21 2.09294 -0.00074 0.00010 -0.00063 -0.00053 2.09241 R22 2.68921 0.00811 -0.00637 0.01427 0.00789 2.69710 R23 2.75222 -0.00825 0.00354 -0.00947 -0.00593 2.74629 R24 2.07851 -0.00057 0.00047 -0.00435 -0.00389 2.07463 R25 2.06073 0.00378 0.00243 0.01301 0.01545 2.07618 A1 2.19953 0.00012 0.00022 0.00037 0.00059 2.20012 A2 2.07865 -0.00011 -0.00037 0.00051 0.00014 2.07878 A3 2.00475 -0.00001 0.00014 -0.00074 -0.00061 2.00414 A4 2.20289 -0.00010 0.00014 -0.00085 -0.00071 2.20218 A5 2.00104 0.00006 -0.00029 -0.00052 -0.00081 2.00023 A6 2.07896 0.00004 0.00015 0.00148 0.00163 2.08059 A7 1.98644 -0.00043 -0.00003 -0.00689 -0.00697 1.97946 A8 1.84453 0.00052 0.00117 0.00521 0.00638 1.85092 A9 1.86910 0.00016 0.00165 0.00328 0.00495 1.87404 A10 1.91706 0.00025 0.00164 0.00857 0.01019 1.92725 A11 1.93836 -0.00017 -0.00295 -0.00639 -0.00932 1.92903 A12 1.90452 -0.00031 -0.00135 -0.00339 -0.00476 1.89976 A13 1.98506 -0.00046 -0.00084 -0.00893 -0.00982 1.97524 A14 1.84603 0.00026 0.00110 0.00367 0.00477 1.85080 A15 1.88161 0.00024 0.00129 0.00048 0.00178 1.88338 A16 1.92313 0.00034 0.00225 0.00737 0.00965 1.93278 A17 1.93486 -0.00016 -0.00205 -0.00357 -0.00565 1.92921 A18 1.88877 -0.00020 -0.00169 0.00160 -0.00010 1.88867 A19 1.96117 0.00015 -0.00192 0.00088 -0.00123 1.95994 A20 1.91865 -0.00050 -0.00162 -0.00215 -0.00382 1.91484 A21 1.89311 0.00062 0.00326 0.00824 0.01156 1.90466 A22 1.98451 -0.00015 -0.00451 -0.00279 -0.00734 1.97716 A23 1.86848 -0.00086 0.00351 -0.00373 -0.00017 1.86832 A24 1.83042 0.00084 0.00235 0.00013 0.00237 1.83279 A25 1.91405 0.00046 0.00022 -0.00020 0.00002 1.91407 A26 1.96333 0.00029 0.00018 0.00151 0.00164 1.96497 A27 1.88982 0.00000 0.00283 0.00910 0.01194 1.90177 A28 1.99336 -0.00078 -0.00308 -0.00643 -0.00950 1.98386 A29 1.82553 0.00012 -0.00076 0.00369 0.00279 1.82833 A30 1.86930 -0.00008 0.00097 -0.00674 -0.00578 1.86352 A31 1.91440 0.00001 0.00055 0.00335 0.00384 1.91824 A32 1.89371 0.00022 -0.00060 0.00362 0.00297 1.89668 A33 1.92249 -0.00019 -0.00029 -0.00277 -0.00307 1.91942 A34 1.88275 -0.00052 0.00009 -0.00658 -0.00645 1.87630 A35 1.92574 0.00031 0.00468 0.00263 0.00733 1.93306 A36 1.92406 0.00016 -0.00444 -0.00026 -0.00472 1.91934 A37 1.92364 -0.00047 -0.00030 -0.00369 -0.00402 1.91963 A38 1.91224 -0.00009 0.00040 0.00270 0.00307 1.91531 A39 1.89995 0.00029 -0.00112 0.00149 0.00030 1.90025 A40 1.91860 0.00052 0.00505 0.00474 0.00979 1.92839 A41 1.92711 0.00028 -0.00449 0.00007 -0.00444 1.92268 A42 1.88169 -0.00054 0.00051 -0.00532 -0.00477 1.87693 A43 1.89786 -0.00268 0.00111 0.00023 0.00107 1.89892 A44 1.88243 0.00085 -0.00121 0.00763 0.00614 1.88857 A45 1.84922 0.00163 0.00562 0.00096 0.00625 1.85546 A46 1.86940 0.00133 0.00776 0.01346 0.02119 1.89059 A47 1.91821 0.00051 0.00490 -0.01669 -0.01184 1.90637 A48 1.86890 -0.00027 -0.00349 0.00859 0.00482 1.87372 A49 1.91649 -0.00232 -0.00505 -0.01118 -0.01637 1.90013 A50 2.03228 -0.00059 -0.00779 0.00552 -0.00248 2.02980 D1 -0.00046 0.00008 -0.00024 0.00053 0.00030 -0.00016 D2 3.11487 0.00024 0.00019 0.00562 0.00582 3.12070 D3 -3.11723 -0.00013 0.00042 -0.00619 -0.00575 -3.12299 D4 -0.00190 0.00003 0.00085 -0.00109 -0.00023 -0.00213 D5 0.02549 -0.00021 -0.00254 -0.01107 -0.01358 0.01190 D6 2.13833 0.00012 0.00051 -0.00470 -0.00420 2.13413 D7 -2.12742 0.00013 -0.00029 -0.00083 -0.00112 -2.12855 D8 -3.13908 -0.00001 -0.00314 -0.00486 -0.00797 3.13614 D9 -1.02623 0.00032 -0.00010 0.00152 0.00141 -1.02482 D10 0.99120 0.00033 -0.00090 0.00539 0.00449 0.99569 D11 3.13292 0.00020 0.00295 0.00906 0.01198 -3.13828 D12 1.02782 -0.00021 0.00015 -0.00106 -0.00087 1.02694 D13 -1.00113 -0.00018 0.00038 -0.00121 -0.00084 -1.00197 D14 -0.03293 0.00034 0.00335 0.01373 0.01706 -0.01587 D15 -2.13803 -0.00007 0.00055 0.00361 0.00420 -2.13383 D16 2.11621 -0.00004 0.00078 0.00346 0.00423 2.12045 D17 1.25621 -0.00009 -0.01038 -0.00074 -0.01110 1.24511 D18 -0.97269 0.00040 -0.00138 0.00402 0.00260 -0.97010 D19 -2.96484 -0.00067 -0.00510 0.00049 -0.00454 -2.96937 D20 -0.89356 -0.00003 -0.01198 -0.00052 -0.01253 -0.90609 D21 -3.12246 0.00046 -0.00298 0.00424 0.00116 -3.12129 D22 1.16858 -0.00061 -0.00670 0.00072 -0.00597 1.16262 D23 -3.02226 0.00021 -0.00850 0.00413 -0.00435 -3.02661 D24 1.03202 0.00070 0.00050 0.00889 0.00934 1.04137 D25 -0.96012 -0.00037 -0.00323 0.00537 0.00221 -0.95791 D26 0.97269 -0.00005 -0.00151 -0.00306 -0.00456 0.96813 D27 -1.14066 -0.00034 -0.00781 -0.00834 -0.01615 -1.15681 D28 3.08871 0.00019 -0.00801 -0.00433 -0.01233 3.07638 D29 -3.13189 -0.00059 -0.00230 -0.01354 -0.01586 3.13544 D30 1.03794 -0.00088 -0.00861 -0.01881 -0.02744 1.01050 D31 -1.01588 -0.00035 -0.00880 -0.01480 -0.02362 -1.03950 D32 -1.01610 -0.00059 -0.00307 -0.00917 -0.01222 -1.02832 D33 -3.12945 -0.00088 -0.00937 -0.01445 -0.02380 3.12993 D34 1.09991 -0.00035 -0.00957 -0.01043 -0.01998 1.07993 D35 0.97102 -0.00014 -0.00180 0.00133 -0.00046 0.97056 D36 -1.26767 0.00031 0.00201 0.00890 0.01091 -1.25676 D37 2.95319 0.00024 -0.00108 0.01045 0.00931 2.96250 D38 3.12353 -0.00033 -0.00085 -0.00293 -0.00374 3.11979 D39 0.88484 0.00012 0.00295 0.00464 0.00763 0.89247 D40 -1.17748 0.00005 -0.00014 0.00619 0.00603 -1.17145 D41 -1.04152 -0.00045 -0.00305 -0.00180 -0.00484 -1.04636 D42 3.00298 0.00000 0.00075 0.00576 0.00652 3.00950 D43 0.94066 -0.00007 -0.00234 0.00731 0.00492 0.94558 D44 1.19979 0.00014 0.00585 -0.00272 0.00312 1.20291 D45 -3.03070 -0.00035 0.00592 -0.00666 -0.00075 -3.03145 D46 -0.92310 -0.00013 -0.00012 -0.00640 -0.00654 -0.92964 D47 -0.98339 0.00066 0.00736 0.01053 0.01789 -0.96550 D48 1.06931 0.00017 0.00743 0.00659 0.01403 1.08333 D49 -3.10628 0.00039 0.00139 0.00686 0.00824 -3.09804 D50 -3.09427 0.00046 0.00695 0.00259 0.00953 -3.08474 D51 -1.04157 -0.00003 0.00702 -0.00134 0.00566 -1.03591 D52 1.06603 0.00019 0.00098 -0.00108 -0.00013 1.06590 D53 0.00049 -0.00022 0.00191 -0.00391 -0.00199 -0.00150 D54 2.22245 -0.00006 -0.00014 -0.00713 -0.00722 2.21524 D55 -2.02284 -0.00050 -0.00107 -0.01630 -0.01734 -2.04018 D56 -2.21540 0.00012 0.00963 -0.00113 0.00843 -2.20697 D57 0.00656 0.00027 0.00758 -0.00435 0.00319 0.00976 D58 2.04446 -0.00016 0.00665 -0.01352 -0.00693 2.03753 D59 2.03239 0.00072 0.00620 0.00474 0.01094 2.04333 D60 -2.02883 0.00087 0.00416 0.00152 0.00571 -2.02312 D61 0.00906 0.00044 0.00322 -0.00765 -0.00441 0.00465 D62 2.33369 -0.00008 -0.00994 -0.00288 -0.01276 2.32093 D63 -1.82937 -0.00006 -0.00846 0.00065 -0.00775 -1.83713 D64 0.28428 -0.00023 -0.01076 -0.00436 -0.01510 0.26917 D65 -2.34804 0.00115 0.00292 0.01504 0.01793 -2.33010 D66 -0.30794 0.00174 0.00408 0.02084 0.02496 -0.28298 D67 1.81382 0.00085 0.00060 0.01199 0.01259 1.82641 D68 -0.03272 0.00011 0.00149 0.00619 0.00767 -0.02505 D69 2.07683 0.00003 0.00499 0.01024 0.01524 2.09208 D70 -2.13246 -0.00013 0.00607 0.00668 0.01270 -2.11975 D71 -2.14885 0.00002 -0.00200 0.00210 0.00006 -2.14878 D72 -0.03930 -0.00006 0.00149 0.00615 0.00764 -0.03166 D73 2.03460 -0.00022 0.00257 0.00258 0.00510 2.03970 D74 2.05657 0.00036 -0.00233 0.00875 0.00644 2.06301 D75 -2.11707 0.00029 0.00117 0.01280 0.01402 -2.10305 D76 -0.04317 0.00012 0.00225 0.00924 0.01148 -0.03169 D77 0.49238 -0.00132 -0.00960 -0.02543 -0.03516 0.45723 D78 2.48301 -0.00027 -0.00781 -0.00913 -0.01677 2.46624 D79 -1.57716 0.00025 -0.00920 -0.00400 -0.01321 -1.59036 D80 -0.48312 0.00106 0.01232 0.01820 0.03068 -0.45244 D81 -2.47409 -0.00109 0.00245 -0.00145 0.00122 -2.47287 D82 1.58756 0.00137 0.01874 -0.00687 0.01175 1.59930 Item Value Threshold Converged? Maximum Force 0.008251 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.043299 0.001800 NO RMS Displacement 0.007443 0.001200 NO Predicted change in Energy=-3.412318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.012683 -1.108531 -0.086481 2 1 0 -7.087589 -1.173428 -0.150276 3 6 0 -5.283770 0.014262 -0.164350 4 1 0 -5.666196 1.013268 -0.301952 5 6 0 -3.788198 -0.191749 -0.013249 6 1 0 -3.205911 0.747855 -0.077340 7 6 0 -5.208930 -2.375563 0.134983 8 1 0 -5.837488 -3.284212 0.200438 9 6 0 -3.371657 -1.166622 -1.150051 10 1 0 -3.406585 -0.688786 -2.145932 11 6 0 -4.223241 -2.473455 -1.061932 12 1 0 -4.729056 -2.737535 -2.007377 13 6 0 -4.377933 -2.193071 1.434584 14 1 0 -5.047703 -2.178807 2.309213 15 1 0 -3.700846 -3.062450 1.547585 16 6 0 -3.551790 -0.886401 1.354881 17 1 0 -3.831675 -0.202221 2.173283 18 1 0 -2.472606 -1.110116 1.461309 19 8 0 -3.261423 -3.523290 -0.795027 20 8 0 -2.009397 -1.592597 -0.932536 21 6 0 -1.953691 -3.035825 -1.093763 22 1 0 -1.259584 -3.423392 -0.336617 23 1 0 -1.711530 -3.267381 -2.140093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078751 0.000000 3 C 1.340911 2.159761 0.000000 4 H 2.160674 2.612470 1.078516 0.000000 5 C 2.407112 3.445061 1.517236 2.249954 0.000000 6 H 3.365148 4.331751 2.205272 2.484733 1.107259 7 C 1.516718 2.248524 2.409660 3.447343 2.609500 8 H 2.201500 2.478137 3.364462 4.330135 3.715989 9 C 2.847732 3.848083 2.454031 3.276599 1.554414 10 H 3.348025 4.215129 2.818646 3.376847 2.222838 11 C 2.452881 3.275008 2.849406 3.849276 2.548564 12 H 2.826870 3.384956 3.358101 4.225545 3.367905 13 C 2.482392 3.300559 2.872185 3.867271 2.539546 14 H 2.795715 3.349777 3.314181 4.170139 3.305841 15 H 3.439849 4.233339 3.860379 4.888237 3.268755 16 C 2.860570 3.853538 2.473663 3.290068 1.552485 17 H 3.268750 4.116205 2.760430 3.312049 2.186989 18 H 3.863652 4.888690 3.436516 4.221004 2.179106 19 O 3.728610 4.536199 4.123338 5.158141 3.462346 20 O 4.120246 5.155159 3.727415 4.534352 2.443685 21 C 4.604834 5.542165 4.610451 5.550208 3.552702 22 H 5.292740 6.250016 5.295396 6.253270 4.116063 23 H 5.232387 6.102952 5.237713 6.110818 4.277327 6 7 8 9 10 6 H 0.000000 7 C 3.716571 0.000000 8 H 4.822854 1.106803 0.000000 9 C 2.200773 2.547238 3.519706 0.000000 10 H 2.526515 3.360987 4.260396 1.105136 0.000000 11 C 3.518696 1.553632 2.203792 1.562297 2.242103 12 H 4.265320 2.225086 2.530202 2.246176 2.442437 13 C 3.508361 1.553326 2.200910 2.957453 4.003309 14 H 4.201569 2.189059 2.508508 3.974941 4.976118 15 H 4.171783 2.177516 2.535591 3.313574 4.400334 16 C 2.200382 2.540052 3.508083 2.526986 3.509391 17 H 2.521810 3.282516 4.173017 3.490879 4.367272 18 H 2.521356 3.293625 4.199871 2.762370 3.749937 19 O 4.331379 2.444377 2.772042 2.385808 3.143315 20 O 2.764186 3.462606 4.335835 1.443787 2.059451 21 C 4.113077 3.541517 4.101284 2.346852 2.954074 22 H 4.610284 4.113112 4.611399 3.196176 3.919350 23 H 4.755023 4.266511 4.743616 2.854714 3.085838 11 12 13 14 15 11 C 0.000000 12 H 1.104288 0.000000 13 C 2.516970 3.502402 0.000000 14 H 3.482983 4.364247 1.101713 0.000000 15 H 2.725691 3.714907 1.107717 1.781832 0.000000 16 C 2.968261 4.014652 1.547983 2.195181 2.189645 17 H 3.972209 4.971019 2.192614 2.324671 2.930790 18 H 3.360084 4.446554 2.191752 2.914133 2.308165 19 O 1.448615 2.059405 2.826171 3.825537 2.427611 20 O 2.386159 3.140495 3.402027 4.481504 3.342524 21 C 2.338403 2.937059 3.602738 4.678422 3.167014 22 H 3.195579 3.911403 3.791430 4.785316 3.104876 23 H 2.846303 3.066564 4.587174 5.666689 4.195038 16 17 18 19 20 16 C 0.000000 17 H 1.102824 0.000000 18 H 1.107256 1.782765 0.000000 19 O 3.414616 4.490607 3.396571 0.000000 20 O 2.847800 3.860045 2.485527 2.305223 0.000000 21 C 3.629022 4.714841 3.241299 1.427245 1.453273 22 H 3.814669 4.826095 3.170994 2.056084 2.066192 23 H 4.611992 5.700477 4.266512 2.068058 2.086102 21 22 23 21 C 0.000000 22 H 1.097845 0.000000 23 H 1.098666 1.865777 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 -2.000470 -0.675838 -0.740564 2 1 0 -2.758693 -1.314253 -1.166273 3 6 0 -2.007485 0.665054 -0.738957 4 1 0 -2.770981 1.298186 -1.162532 5 6 0 -0.820487 1.302147 -0.040993 6 1 0 -0.847815 2.409044 -0.048385 7 6 0 -0.807898 -1.307313 -0.048146 8 1 0 -0.832531 -2.413770 -0.060776 9 6 0 0.443151 0.785792 -0.784497 10 1 0 0.545762 1.226498 -1.792750 11 6 0 0.449851 -0.776482 -0.789806 12 1 0 0.565662 -1.215856 -1.796281 13 6 0 -0.769027 -0.779790 1.412344 14 1 0 -1.619606 -1.187859 1.981347 15 1 0 0.159571 -1.141980 1.895625 16 6 0 -0.798186 0.767913 1.416507 17 1 0 -1.683429 1.135853 1.961655 18 1 0 0.098814 1.165130 1.929950 19 8 0 1.630913 -1.142938 -0.035294 20 8 0 1.619186 1.162255 -0.036341 21 6 0 2.482276 -0.002195 0.069178 22 1 0 2.924254 0.007733 1.074076 23 1 0 3.187853 0.001015 -0.772974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290285 1.1634651 1.0555830 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 388.2885378391 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000445 -0.000134 0.000517 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111484486998 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 -0.001032358 -0.000824986 0.000003682 2 1 0.000120507 -0.000138823 0.000065601 3 6 0.000806461 0.000894576 -0.000274771 4 1 0.000142103 -0.000066538 0.000050095 5 6 0.000934735 -0.000681046 0.000003238 6 1 -0.000396985 0.000038316 -0.000147125 7 6 0.001656220 -0.000670462 0.000265822 8 1 -0.000051826 -0.000028200 -0.000268168 9 6 -0.003050694 0.000129171 0.001369819 10 1 0.000633493 0.000261386 0.000298052 11 6 -0.000842628 0.002316835 0.001147088 12 1 -0.000095395 -0.000337279 0.000229201 13 6 0.000956095 0.001939823 -0.001216735 14 1 0.000170610 -0.000210523 -0.000120878 15 1 -0.000603160 0.000183550 0.000271716 16 6 -0.001057800 -0.001992938 -0.000657197 17 1 0.000685842 -0.000090131 -0.000280165 18 1 -0.000607690 0.000258525 0.000009171 19 8 -0.004734070 -0.004767158 0.000580987 20 8 0.003488146 -0.006224345 -0.002386486 21 6 0.001865278 0.009886305 0.001625262 22 1 -0.000553706 0.000175596 -0.000232535 23 1 0.001566819 -0.000051654 -0.000335675 ------------------------------------------------------------------- Cartesian Forces: Max 0.009886305 RMS 0.001902157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006564590 RMS 0.000822892 Search for a local minimum. Step number 23 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 20 21 22 23 DE= -4.07D-04 DEPred=-3.41D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.9698D+00 3.6053D-01 Trust test= 1.19D+00 RLast= 1.20D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00634 0.00907 0.01182 0.01399 0.01559 Eigenvalues --- 0.01791 0.02628 0.03341 0.03735 0.04072 Eigenvalues --- 0.04367 0.04744 0.05016 0.05379 0.05417 Eigenvalues --- 0.05608 0.05710 0.06019 0.06836 0.07198 Eigenvalues --- 0.07385 0.08163 0.08557 0.08647 0.08957 Eigenvalues --- 0.09048 0.09259 0.10307 0.10433 0.10840 Eigenvalues --- 0.11484 0.12347 0.14207 0.15982 0.15990 Eigenvalues --- 0.16486 0.18342 0.18962 0.20620 0.22614 Eigenvalues --- 0.24174 0.24456 0.26789 0.28814 0.34529 Eigenvalues --- 0.34801 0.36977 0.37214 0.37229 0.37231 Eigenvalues --- 0.37235 0.37269 0.37375 0.37573 0.37982 Eigenvalues --- 0.38986 0.41527 0.44877 0.47653 0.53163 Eigenvalues --- 0.57734 0.75430 1.51783 RFO step: Lambda=-2.58431671D-04 EMin= 6.33535239D-03 Quartic linear search produced a step of 0.26018. Iteration 1 RMS(Cart)= 0.00976906 RMS(Int)= 0.00008122 Iteration 2 RMS(Cart)= 0.00008502 RMS(Int)= 0.00003414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03854 -0.00012 -0.00033 -0.00012 -0.00045 2.03809 R2 2.53396 0.00097 -0.00070 0.00274 0.00205 2.53601 R3 2.86618 -0.00006 -0.00047 0.00088 0.00042 2.86660 R4 2.03810 -0.00012 -0.00035 -0.00015 -0.00050 2.03760 R5 2.86716 -0.00026 -0.00084 -0.00054 -0.00138 2.86578 R6 2.09242 -0.00017 0.00091 0.00016 0.00107 2.09349 R7 2.93742 -0.00151 0.00108 -0.00564 -0.00457 2.93285 R8 2.93377 -0.00073 0.00174 0.00050 0.00223 2.93601 R9 2.09155 0.00004 0.00088 0.00068 0.00156 2.09312 R10 2.93594 -0.00169 0.00006 -0.00562 -0.00556 2.93038 R11 2.93536 -0.00092 0.00061 -0.00071 -0.00010 2.93526 R12 2.08840 -0.00018 0.00010 0.00020 0.00030 2.08870 R13 2.95231 -0.00007 0.00013 0.00191 0.00204 2.95435 R14 2.72836 0.00187 -0.00196 0.00241 0.00045 2.72881 R15 2.08680 -0.00007 0.00140 0.00085 0.00225 2.08905 R16 2.73749 0.00050 -0.00047 0.00045 -0.00001 2.73747 R17 2.08193 -0.00020 -0.00084 0.00017 -0.00068 2.08126 R18 2.09328 -0.00049 -0.00004 -0.00092 -0.00096 2.09232 R19 2.92526 -0.00164 0.00215 -0.01110 -0.00895 2.91631 R20 2.08403 -0.00044 -0.00089 -0.00019 -0.00108 2.08296 R21 2.09241 -0.00064 -0.00014 -0.00129 -0.00142 2.09098 R22 2.69710 0.00516 0.00205 0.00343 0.00549 2.70259 R23 2.74629 -0.00656 -0.00154 -0.00422 -0.00577 2.74052 R24 2.07463 -0.00057 -0.00101 -0.00178 -0.00279 2.07184 R25 2.07618 0.00068 0.00402 0.00209 0.00611 2.08229 A1 2.20012 0.00034 0.00015 0.00174 0.00189 2.20201 A2 2.07878 0.00003 0.00004 -0.00046 -0.00042 2.07836 A3 2.00414 -0.00037 -0.00016 -0.00133 -0.00149 2.00264 A4 2.20218 0.00018 -0.00018 0.00096 0.00078 2.20296 A5 2.00023 -0.00015 -0.00021 -0.00048 -0.00070 1.99953 A6 2.08059 -0.00004 0.00043 -0.00051 -0.00008 2.08051 A7 1.97946 -0.00025 -0.00181 -0.00169 -0.00351 1.97595 A8 1.85092 0.00027 0.00166 0.00100 0.00266 1.85358 A9 1.87404 0.00009 0.00129 0.00255 0.00384 1.87789 A10 1.92725 0.00003 0.00265 0.00171 0.00435 1.93160 A11 1.92903 0.00034 -0.00243 0.00080 -0.00161 1.92742 A12 1.89976 -0.00050 -0.00124 -0.00456 -0.00580 1.89396 A13 1.97524 -0.00020 -0.00255 -0.00159 -0.00416 1.97108 A14 1.85080 0.00014 0.00124 0.00084 0.00208 1.85288 A15 1.88338 0.00012 0.00046 0.00004 0.00051 1.88389 A16 1.93278 0.00011 0.00251 0.00125 0.00377 1.93656 A17 1.92921 0.00031 -0.00147 0.00122 -0.00026 1.92895 A18 1.88867 -0.00050 -0.00003 -0.00186 -0.00189 1.88678 A19 1.95994 0.00003 -0.00032 -0.00029 -0.00063 1.95931 A20 1.91484 -0.00011 -0.00099 -0.00024 -0.00123 1.91361 A21 1.90466 -0.00025 0.00301 -0.00186 0.00116 1.90582 A22 1.97716 0.00026 -0.00191 0.00161 -0.00030 1.97687 A23 1.86832 -0.00038 -0.00004 -0.00212 -0.00213 1.86619 A24 1.83279 0.00045 0.00062 0.00292 0.00347 1.83627 A25 1.91407 0.00034 0.00001 0.00027 0.00026 1.91433 A26 1.96497 0.00007 0.00043 0.00068 0.00109 1.96606 A27 1.90177 -0.00058 0.00311 -0.00146 0.00170 1.90346 A28 1.98386 -0.00009 -0.00247 0.00018 -0.00226 1.98160 A29 1.82833 0.00008 0.00073 0.00131 0.00195 1.83028 A30 1.86352 0.00014 -0.00151 -0.00107 -0.00258 1.86094 A31 1.91824 -0.00010 0.00100 0.00046 0.00143 1.91967 A32 1.89668 -0.00014 0.00077 -0.00103 -0.00026 1.89642 A33 1.91942 0.00032 -0.00080 0.00189 0.00109 1.92051 A34 1.87630 -0.00013 -0.00168 -0.00342 -0.00509 1.87121 A35 1.93306 0.00005 0.00191 0.00499 0.00689 1.93995 A36 1.91934 -0.00001 -0.00123 -0.00312 -0.00435 1.91499 A37 1.91963 0.00030 -0.00104 0.00159 0.00052 1.92015 A38 1.91531 -0.00016 0.00080 0.00068 0.00145 1.91676 A39 1.90025 -0.00011 0.00008 -0.00216 -0.00209 1.89816 A40 1.92839 0.00010 0.00255 0.00621 0.00875 1.93715 A41 1.92268 0.00000 -0.00115 -0.00336 -0.00451 1.91816 A42 1.87693 -0.00014 -0.00124 -0.00317 -0.00440 1.87253 A43 1.89892 -0.00218 0.00028 -0.00080 -0.00074 1.89819 A44 1.88857 -0.00003 0.00160 -0.00066 0.00075 1.88932 A45 1.85546 0.00190 0.00163 0.00886 0.01029 1.86576 A46 1.89059 -0.00067 0.00551 -0.00271 0.00279 1.89338 A47 1.90637 0.00066 -0.00308 -0.00470 -0.00777 1.89860 A48 1.87372 -0.00043 0.00125 0.00347 0.00470 1.87841 A49 1.90013 -0.00078 -0.00426 -0.00073 -0.00496 1.89516 A50 2.02980 -0.00047 -0.00065 -0.00288 -0.00353 2.02627 D1 -0.00016 0.00004 0.00008 -0.00040 -0.00033 -0.00049 D2 3.12070 -0.00002 0.00151 -0.00203 -0.00052 3.12017 D3 -3.12299 0.00009 -0.00150 0.00262 0.00112 -3.12186 D4 -0.00213 0.00003 -0.00006 0.00100 0.00093 -0.00120 D5 0.01190 0.00011 -0.00353 0.00130 -0.00223 0.00967 D6 2.13413 0.00022 -0.00109 0.00247 0.00137 2.13550 D7 -2.12855 -0.00023 -0.00029 0.00077 0.00047 -2.12808 D8 3.13614 0.00007 -0.00207 -0.00147 -0.00354 3.13259 D9 -1.02482 0.00018 0.00037 -0.00030 0.00005 -1.02477 D10 0.99569 -0.00027 0.00117 -0.00201 -0.00085 0.99484 D11 -3.13828 -0.00001 0.00312 0.00127 0.00438 -3.13391 D12 1.02694 -0.00008 -0.00023 -0.00052 -0.00074 1.02620 D13 -1.00197 0.00033 -0.00022 0.00301 0.00279 -0.99917 D14 -0.01587 -0.00006 0.00444 -0.00021 0.00421 -0.01166 D15 -2.13383 -0.00013 0.00109 -0.00201 -0.00091 -2.13474 D16 2.12045 0.00027 0.00110 0.00153 0.00263 2.12308 D17 1.24511 0.00021 -0.00289 0.00052 -0.00236 1.24275 D18 -0.97010 -0.00007 0.00068 -0.00119 -0.00053 -0.97063 D19 -2.96937 -0.00041 -0.00118 -0.00352 -0.00465 -2.97402 D20 -0.90609 0.00033 -0.00326 0.00094 -0.00234 -0.90843 D21 -3.12129 0.00005 0.00030 -0.00078 -0.00051 -3.12181 D22 1.16262 -0.00029 -0.00155 -0.00310 -0.00463 1.15798 D23 -3.02661 0.00021 -0.00113 0.00181 0.00067 -3.02594 D24 1.04137 -0.00007 0.00243 0.00010 0.00250 1.04387 D25 -0.95791 -0.00041 0.00058 -0.00223 -0.00161 -0.95952 D26 0.96813 -0.00002 -0.00119 -0.00556 -0.00675 0.96138 D27 -1.15681 -0.00023 -0.00420 -0.01477 -0.01897 -1.17578 D28 3.07638 0.00010 -0.00321 -0.01007 -0.01328 3.06310 D29 3.13544 -0.00006 -0.00413 -0.00545 -0.00958 3.12585 D30 1.01050 -0.00027 -0.00714 -0.01466 -0.02180 0.98870 D31 -1.03950 0.00006 -0.00615 -0.00996 -0.01611 -1.05561 D32 -1.02832 -0.00013 -0.00318 -0.00578 -0.00894 -1.03726 D33 3.12993 -0.00034 -0.00619 -0.01499 -0.02116 3.10877 D34 1.07993 -0.00001 -0.00520 -0.01029 -0.01547 1.06446 D35 0.97056 0.00017 -0.00012 -0.00017 -0.00027 0.97029 D36 -1.25676 -0.00004 0.00284 -0.00115 0.00169 -1.25507 D37 2.96250 0.00012 0.00242 0.00073 0.00312 2.96562 D38 3.11979 0.00007 -0.00097 -0.00083 -0.00178 3.11801 D39 0.89247 -0.00013 0.00198 -0.00181 0.00018 0.89265 D40 -1.17145 0.00003 0.00157 0.00007 0.00161 -1.16984 D41 -1.04636 0.00020 -0.00126 0.00025 -0.00100 -1.04736 D42 3.00950 -0.00001 0.00170 -0.00073 0.00096 3.01046 D43 0.94558 0.00016 0.00128 0.00114 0.00239 0.94797 D44 1.20291 0.00008 0.00081 0.00387 0.00468 1.20759 D45 -3.03145 -0.00022 -0.00020 -0.00060 -0.00079 -3.03224 D46 -0.92964 -0.00013 -0.00170 -0.00391 -0.00562 -0.93526 D47 -0.96550 0.00006 0.00466 0.00504 0.00969 -0.95580 D48 1.08333 -0.00024 0.00365 0.00057 0.00422 1.08755 D49 -3.09804 -0.00015 0.00214 -0.00274 -0.00060 -3.09865 D50 -3.08474 0.00005 0.00248 0.00394 0.00641 -3.07833 D51 -1.03591 -0.00025 0.00147 -0.00053 0.00094 -1.03497 D52 1.06590 -0.00016 -0.00003 -0.00384 -0.00389 1.06201 D53 -0.00150 -0.00006 -0.00052 0.00098 0.00046 -0.00104 D54 2.21524 0.00023 -0.00188 0.00225 0.00037 2.21561 D55 -2.04018 0.00041 -0.00451 0.00186 -0.00268 -2.04286 D56 -2.20697 -0.00022 0.00219 0.00033 0.00251 -2.20447 D57 0.00976 0.00007 0.00083 0.00160 0.00242 0.01218 D58 2.03753 0.00025 -0.00180 0.00121 -0.00064 2.03689 D59 2.04333 -0.00017 0.00285 0.00026 0.00309 2.04642 D60 -2.02312 0.00013 0.00149 0.00153 0.00301 -2.02011 D61 0.00465 0.00030 -0.00115 0.00114 -0.00005 0.00460 D62 2.32093 -0.00001 -0.00332 -0.01365 -0.01699 2.30394 D63 -1.83713 -0.00034 -0.00202 -0.01633 -0.01836 -1.85549 D64 0.26917 0.00000 -0.00393 -0.01402 -0.01797 0.25120 D65 -2.33010 0.00078 0.00467 0.01297 0.01761 -2.31250 D66 -0.28298 0.00094 0.00650 0.01327 0.01973 -0.26324 D67 1.82641 0.00095 0.00328 0.01363 0.01686 1.84328 D68 -0.02505 0.00007 0.00199 0.00652 0.00851 -0.01654 D69 2.09208 0.00012 0.00397 0.01247 0.01646 2.10853 D70 -2.11975 0.00001 0.00331 0.01031 0.01361 -2.10614 D71 -2.14878 -0.00005 0.00002 0.00138 0.00138 -2.14740 D72 -0.03166 0.00000 0.00199 0.00734 0.00932 -0.02233 D73 2.03970 -0.00011 0.00133 0.00517 0.00648 2.04618 D74 2.06301 0.00009 0.00168 0.00448 0.00616 2.06917 D75 -2.10305 0.00014 0.00365 0.01044 0.01410 -2.08895 D76 -0.03169 0.00003 0.00299 0.00827 0.01126 -0.02043 D77 0.45723 -0.00025 -0.00915 -0.02047 -0.02971 0.42752 D78 2.46624 -0.00010 -0.00436 -0.01329 -0.01763 2.44860 D79 -1.59036 -0.00070 -0.00344 -0.02204 -0.02546 -1.61582 D80 -0.45244 0.00020 0.00798 0.02139 0.02947 -0.42297 D81 -2.47287 0.00025 0.00032 0.01853 0.01885 -2.45402 D82 1.59930 0.00161 0.00306 0.02028 0.02333 1.62263 Item Value Threshold Converged? Maximum Force 0.006565 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.051099 0.001800 NO RMS Displacement 0.009780 0.001200 NO Predicted change in Energy=-1.472454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.015999 -1.107934 -0.086750 2 1 0 -7.090741 -1.174231 -0.147777 3 6 0 -5.286190 0.015608 -0.164120 4 1 0 -5.667614 1.015094 -0.298903 5 6 0 -3.791278 -0.192240 -0.016402 6 1 0 -3.211438 0.749840 -0.075993 7 6 0 -5.210397 -2.374516 0.132071 8 1 0 -5.842352 -3.281607 0.200360 9 6 0 -3.374944 -1.164618 -1.152112 10 1 0 -3.412576 -0.686123 -2.147752 11 6 0 -4.226938 -2.472396 -1.062866 12 1 0 -4.732762 -2.735253 -2.010038 13 6 0 -4.376521 -2.192895 1.429888 14 1 0 -5.042355 -2.184727 2.307146 15 1 0 -3.699546 -3.062027 1.540460 16 6 0 -3.547243 -0.893965 1.348117 17 1 0 -3.804634 -0.208658 2.172172 18 1 0 -2.469793 -1.128537 1.439897 19 8 0 -3.266481 -3.524512 -0.800110 20 8 0 -2.010285 -1.586263 -0.939661 21 6 0 -1.953969 -3.028819 -1.077469 22 1 0 -1.269458 -3.409133 -0.310117 23 1 0 -1.695971 -3.272134 -2.120741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078512 0.000000 3 C 1.341996 2.161571 0.000000 4 H 2.161857 2.615583 1.078250 0.000000 5 C 2.406830 3.445000 1.516504 2.249022 0.000000 6 H 3.364075 4.330842 2.202602 2.480494 1.107826 7 C 1.516941 2.248264 2.409599 3.447353 2.607350 8 H 2.199418 2.474006 3.363598 4.329138 3.714577 9 C 2.848400 3.849147 2.453961 3.276499 1.551996 10 H 3.347158 4.215098 2.817384 3.376029 2.220358 11 C 2.452610 3.274749 2.849547 3.849905 2.546370 12 H 2.827349 3.385982 3.358710 4.226941 3.365694 13 C 2.482986 3.300559 2.871558 3.866113 2.537102 14 H 2.799679 3.353152 3.317843 4.173882 3.306671 15 H 3.439804 4.232507 3.859387 4.886662 3.266177 16 C 2.863456 3.856504 2.477523 3.294412 1.553667 17 H 3.286572 4.136785 2.775529 3.327833 2.188676 18 H 3.860913 4.886302 3.437154 4.224291 2.178022 19 O 3.729421 4.535892 4.125064 5.159909 3.463184 20 O 4.123348 5.158283 3.728137 4.533617 2.442876 21 C 4.601241 5.539878 4.605045 5.545318 3.542280 22 H 5.279684 6.237666 5.280559 6.238404 4.098078 23 H 5.242473 6.115335 5.246645 6.121549 4.278353 6 7 8 9 10 6 H 0.000000 7 C 3.714933 0.000000 8 H 4.821892 1.107630 0.000000 9 C 2.202252 2.545952 3.521211 0.000000 10 H 2.528761 3.358635 4.260749 1.105293 0.000000 11 C 3.519653 1.550692 2.204568 1.563376 2.242975 12 H 4.266243 2.224162 2.532894 2.246464 2.441473 13 C 3.504965 1.553275 2.201293 2.954189 3.999883 14 H 4.200391 2.189796 2.506329 3.973329 4.974747 15 H 4.169113 2.176901 2.536868 3.309906 4.396611 16 C 2.200670 2.537100 3.505096 2.520731 3.504630 17 H 2.514924 3.290763 4.181309 3.485593 4.363877 18 H 2.525125 3.282344 4.188832 2.745744 3.735746 19 O 4.335603 2.443412 2.773996 2.388465 3.145463 20 O 2.765152 3.465641 4.342646 1.444027 2.058193 21 C 4.106391 3.534886 4.100764 2.345205 2.959944 22 H 4.595993 4.098410 4.603065 3.190591 3.922326 23 H 4.759612 4.269903 4.751850 2.863357 3.104017 11 12 13 14 15 11 C 0.000000 12 H 1.105480 0.000000 13 C 2.512830 3.500592 0.000000 14 H 3.479171 4.363141 1.101355 0.000000 15 H 2.720866 3.712189 1.107209 1.777807 0.000000 16 C 2.960788 4.009114 1.543246 2.195714 2.181900 17 H 3.970934 4.973528 2.194365 2.335598 2.924350 18 H 3.340260 4.427710 2.183705 2.913027 2.293641 19 O 1.448608 2.058357 2.824585 3.821490 2.424811 20 O 2.390390 3.142891 3.403209 4.482561 3.344022 21 C 2.340130 2.945769 3.585298 4.658995 3.146696 22 H 3.192303 3.916416 3.763069 4.752261 3.074158 23 H 2.857355 3.085870 4.577889 5.655698 4.178858 16 17 18 19 20 16 C 0.000000 17 H 1.102254 0.000000 18 H 1.106502 1.778821 0.000000 19 O 3.407856 4.485416 3.375357 0.000000 20 O 2.841732 3.847205 2.466365 2.313939 0.000000 21 C 3.602720 4.683848 3.195978 1.430149 1.450218 22 H 3.776786 4.778275 3.115200 2.059492 2.065915 23 H 4.595201 5.679828 4.227523 2.067429 2.082284 21 22 23 21 C 0.000000 22 H 1.096368 0.000000 23 H 1.101899 1.865219 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 -2.006537 -0.672235 -0.733547 2 1 0 -2.767855 -1.309866 -1.154274 3 6 0 -2.010682 0.669750 -0.729772 4 1 0 -2.775013 1.305697 -1.146897 5 6 0 -0.818020 1.301934 -0.038626 6 1 0 -0.847964 2.409350 -0.041781 7 6 0 -0.810502 -1.305388 -0.048182 8 1 0 -0.841942 -2.412500 -0.060763 9 6 0 0.439871 0.785718 -0.786908 10 1 0 0.537103 1.226400 -1.795876 11 6 0 0.443087 -0.777643 -0.792926 12 1 0 0.554220 -1.215005 -1.802109 13 6 0 -0.761733 -0.778626 1.412231 14 1 0 -1.605805 -1.188693 1.988748 15 1 0 0.168629 -1.142969 1.889297 16 6 0 -0.780453 0.764493 1.418641 17 1 0 -1.648469 1.146501 1.980407 18 1 0 0.129209 1.150169 1.916752 19 8 0 1.627949 -1.149762 -0.047207 20 8 0 1.620953 1.164166 -0.047290 21 6 0 2.473276 -0.002718 0.075426 22 1 0 2.904056 0.005385 1.083586 23 1 0 3.192776 -0.001402 -0.759139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0280252 1.1660896 1.0571224 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 388.4046920746 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000512 -0.001981 0.000882 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111686961629 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000008715 0.000339204 0.000070477 2 1 0.000113504 -0.000000239 0.000013910 3 6 -0.000215277 -0.000512665 -0.000023607 4 1 0.000030948 -0.000031201 0.000020487 5 6 0.001279705 0.000255625 0.001391838 6 1 -0.000266734 -0.000266399 -0.000313125 7 6 0.000184498 -0.000775003 0.001268878 8 1 0.000367254 0.000024277 -0.000399474 9 6 -0.003256522 -0.000247352 0.000140269 10 1 0.000677023 0.000126519 0.000172807 11 6 0.000234948 0.002133364 -0.000589008 12 1 0.000073236 -0.000246703 0.000606649 13 6 -0.000214235 0.000084578 -0.000679894 14 1 -0.000105668 0.000251544 -0.000038107 15 1 -0.000494570 -0.000609532 0.000262258 16 6 -0.000280591 0.000311359 -0.000905923 17 1 0.000058878 -0.000128677 -0.000175176 18 1 0.000326008 0.000505131 0.000071429 19 8 -0.003026215 -0.002805918 0.000552259 20 8 0.002168172 -0.005944403 -0.001563482 21 6 0.001431890 0.007448339 -0.001104739 22 1 -0.000445653 0.000071194 0.000405191 23 1 0.001368115 0.000016958 0.000816084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007448339 RMS 0.001462600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005466152 RMS 0.000612447 Search for a local minimum. Step number 24 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 21 22 23 24 DE= -2.02D-04 DEPred=-1.47D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 4.9698D+00 3.0101D-01 Trust test= 1.38D+00 RLast= 1.00D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00621 0.00872 0.00934 0.01313 0.01535 Eigenvalues --- 0.01803 0.02714 0.03278 0.03695 0.04051 Eigenvalues --- 0.04309 0.04789 0.04964 0.05401 0.05514 Eigenvalues --- 0.05623 0.05752 0.06033 0.06841 0.07189 Eigenvalues --- 0.07625 0.08396 0.08549 0.08691 0.08929 Eigenvalues --- 0.09100 0.09397 0.10292 0.10520 0.11232 Eigenvalues --- 0.11541 0.11966 0.13598 0.15983 0.15995 Eigenvalues --- 0.16493 0.18434 0.18991 0.20813 0.22609 Eigenvalues --- 0.24185 0.24372 0.27393 0.29111 0.34372 Eigenvalues --- 0.35455 0.36993 0.37210 0.37228 0.37231 Eigenvalues --- 0.37238 0.37284 0.37442 0.37553 0.38105 Eigenvalues --- 0.39106 0.43197 0.44739 0.48497 0.53225 Eigenvalues --- 0.57825 0.75527 1.31679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-8.26237553D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61529 -0.61529 Iteration 1 RMS(Cart)= 0.01192265 RMS(Int)= 0.00013927 Iteration 2 RMS(Cart)= 0.00014842 RMS(Int)= 0.00006477 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03809 -0.00011 -0.00028 -0.00087 -0.00115 2.03694 R2 2.53601 -0.00032 0.00126 -0.00167 -0.00038 2.53563 R3 2.86660 0.00000 0.00026 -0.00151 -0.00123 2.86537 R4 2.03760 -0.00004 -0.00031 -0.00072 -0.00103 2.03657 R5 2.86578 0.00005 -0.00085 -0.00121 -0.00205 2.86372 R6 2.09349 -0.00035 0.00066 -0.00066 0.00000 2.09348 R7 2.93285 0.00007 -0.00281 -0.00023 -0.00306 2.92979 R8 2.93601 -0.00092 0.00137 -0.00070 0.00066 2.93667 R9 2.09312 -0.00025 0.00096 -0.00040 0.00056 2.09368 R10 2.93038 0.00008 -0.00342 0.00024 -0.00317 2.92721 R11 2.93526 -0.00072 -0.00006 -0.00120 -0.00126 2.93401 R12 2.08870 -0.00012 0.00018 -0.00038 -0.00020 2.08850 R13 2.95435 -0.00068 0.00125 -0.00579 -0.00454 2.94981 R14 2.72881 0.00158 0.00028 0.00114 0.00143 2.73024 R15 2.08905 -0.00049 0.00139 -0.00007 0.00132 2.09037 R16 2.73747 0.00038 -0.00001 0.00224 0.00224 2.73971 R17 2.08126 0.00004 -0.00042 -0.00239 -0.00280 2.07846 R18 2.09232 0.00020 -0.00059 0.00065 0.00006 2.09238 R19 2.91631 0.00058 -0.00551 0.00835 0.00283 2.91914 R20 2.08296 -0.00022 -0.00066 -0.00376 -0.00442 2.07854 R21 2.09098 0.00022 -0.00088 0.00076 -0.00012 2.09086 R22 2.70259 0.00351 0.00338 0.00256 0.00593 2.70852 R23 2.74052 -0.00547 -0.00355 -0.00658 -0.01016 2.73036 R24 2.07184 -0.00002 -0.00172 -0.00081 -0.00253 2.06931 R25 2.08229 -0.00046 0.00376 0.00442 0.00818 2.09046 A1 2.20201 0.00002 0.00116 -0.00001 0.00116 2.20317 A2 2.07836 0.00000 -0.00026 -0.00017 -0.00043 2.07793 A3 2.00264 -0.00003 -0.00092 0.00021 -0.00072 2.00193 A4 2.20296 -0.00004 0.00048 -0.00085 -0.00036 2.20260 A5 1.99953 0.00013 -0.00043 0.00143 0.00098 2.00051 A6 2.08051 -0.00008 -0.00005 -0.00055 -0.00059 2.07992 A7 1.97595 0.00006 -0.00216 -0.00182 -0.00397 1.97198 A8 1.85358 -0.00023 0.00164 -0.00137 0.00026 1.85384 A9 1.87789 -0.00007 0.00236 0.00104 0.00341 1.88129 A10 1.93160 -0.00001 0.00268 0.00188 0.00456 1.93616 A11 1.92742 0.00007 -0.00099 0.00121 0.00022 1.92764 A12 1.89396 0.00017 -0.00357 -0.00105 -0.00462 1.88934 A13 1.97108 0.00009 -0.00256 -0.00126 -0.00380 1.96728 A14 1.85288 -0.00023 0.00128 -0.00149 -0.00022 1.85266 A15 1.88389 -0.00004 0.00031 -0.00131 -0.00101 1.88288 A16 1.93656 0.00001 0.00232 0.00081 0.00313 1.93968 A17 1.92895 0.00006 -0.00016 0.00105 0.00087 1.92982 A18 1.88678 0.00010 -0.00116 0.00221 0.00106 1.88785 A19 1.95931 0.00000 -0.00039 -0.00014 -0.00056 1.95874 A20 1.91361 0.00001 -0.00076 0.00109 0.00035 1.91396 A21 1.90582 -0.00003 0.00071 0.00014 0.00088 1.90670 A22 1.97687 0.00025 -0.00018 0.00352 0.00335 1.98021 A23 1.86619 -0.00023 -0.00131 -0.00502 -0.00627 1.85991 A24 1.83627 -0.00002 0.00214 0.00018 0.00220 1.83847 A25 1.91433 0.00021 0.00016 0.00154 0.00167 1.91600 A26 1.96606 -0.00007 0.00067 -0.00162 -0.00097 1.96509 A27 1.90346 -0.00027 0.00104 -0.00102 0.00014 1.90360 A28 1.98160 0.00004 -0.00139 0.00162 0.00028 1.98188 A29 1.83028 -0.00005 0.00120 0.00284 0.00390 1.83418 A30 1.86094 0.00012 -0.00159 -0.00331 -0.00491 1.85603 A31 1.91967 -0.00001 0.00088 -0.00049 0.00038 1.92005 A32 1.89642 -0.00019 -0.00016 -0.00004 -0.00020 1.89622 A33 1.92051 -0.00007 0.00067 -0.00115 -0.00050 1.92000 A34 1.87121 -0.00010 -0.00313 -0.00241 -0.00554 1.86567 A35 1.93995 0.00004 0.00424 -0.00160 0.00264 1.94259 A36 1.91499 0.00033 -0.00267 0.00574 0.00307 1.91806 A37 1.92015 0.00004 0.00032 -0.00105 -0.00076 1.91938 A38 1.91676 -0.00005 0.00089 0.00035 0.00123 1.91799 A39 1.89816 -0.00018 -0.00129 -0.00107 -0.00235 1.89580 A40 1.93715 0.00000 0.00539 -0.00089 0.00450 1.94165 A41 1.91816 0.00028 -0.00278 0.00491 0.00213 1.92029 A42 1.87253 -0.00010 -0.00271 -0.00225 -0.00496 1.86757 A43 1.89819 -0.00118 -0.00045 0.00027 -0.00062 1.89756 A44 1.88932 0.00056 0.00046 0.00455 0.00462 1.89394 A45 1.86576 0.00077 0.00633 0.00390 0.00988 1.87564 A46 1.89338 -0.00072 0.00172 0.00019 0.00194 1.89532 A47 1.89860 0.00100 -0.00478 -0.00246 -0.00720 1.89140 A48 1.87841 -0.00034 0.00289 0.00183 0.00476 1.88317 A49 1.89516 -0.00024 -0.00305 -0.00150 -0.00448 1.89068 A50 2.02627 -0.00038 -0.00217 -0.00142 -0.00360 2.02267 D1 -0.00049 0.00003 -0.00020 0.00015 -0.00005 -0.00054 D2 3.12017 0.00005 -0.00032 0.00202 0.00168 3.12186 D3 -3.12186 -0.00001 0.00069 -0.00152 -0.00082 -3.12269 D4 -0.00120 0.00001 0.00057 0.00034 0.00091 -0.00029 D5 0.00967 0.00010 -0.00137 0.00017 -0.00120 0.00847 D6 2.13550 0.00001 0.00084 -0.00059 0.00024 2.13574 D7 -2.12808 -0.00001 0.00029 0.00059 0.00088 -2.12720 D8 3.13259 0.00013 -0.00218 0.00172 -0.00047 3.13212 D9 -1.02477 0.00004 0.00003 0.00096 0.00097 -1.02380 D10 0.99484 0.00003 -0.00052 0.00215 0.00161 0.99645 D11 -3.13391 -0.00010 0.00269 -0.00103 0.00168 -3.13223 D12 1.02620 0.00004 -0.00046 -0.00133 -0.00178 1.02443 D13 -0.99917 -0.00002 0.00172 0.00006 0.00179 -0.99738 D14 -0.01166 -0.00008 0.00259 0.00069 0.00328 -0.00838 D15 -2.13474 0.00006 -0.00056 0.00039 -0.00017 -2.13491 D16 2.12308 0.00001 0.00162 0.00178 0.00340 2.12647 D17 1.24275 0.00031 -0.00145 0.00674 0.00529 1.24804 D18 -0.97063 -0.00002 -0.00033 0.00137 0.00103 -0.96960 D19 -2.97402 0.00001 -0.00286 0.00049 -0.00228 -2.97630 D20 -0.90843 0.00039 -0.00144 0.00873 0.00727 -0.90117 D21 -3.12181 0.00006 -0.00032 0.00336 0.00301 -3.11880 D22 1.15798 0.00009 -0.00285 0.00248 -0.00030 1.15768 D23 -3.02594 0.00019 0.00041 0.00675 0.00715 -3.01879 D24 1.04387 -0.00014 0.00154 0.00138 0.00289 1.04676 D25 -0.95952 -0.00011 -0.00099 0.00050 -0.00042 -0.95994 D26 0.96138 -0.00009 -0.00416 -0.00556 -0.00972 0.95165 D27 -1.17578 -0.00008 -0.01167 -0.00399 -0.01567 -1.19145 D28 3.06310 0.00017 -0.00817 -0.00085 -0.00904 3.05406 D29 3.12585 -0.00001 -0.00590 -0.00637 -0.01225 3.11360 D30 0.98870 -0.00001 -0.01342 -0.00479 -0.01820 0.97050 D31 -1.05561 0.00025 -0.00991 -0.00165 -0.01157 -1.06718 D32 -1.03726 0.00013 -0.00550 -0.00398 -0.00945 -1.04671 D33 3.10877 0.00013 -0.01302 -0.00240 -0.01540 3.09337 D34 1.06446 0.00039 -0.00952 0.00074 -0.00876 1.05570 D35 0.97029 0.00002 -0.00017 -0.00038 -0.00053 0.96976 D36 -1.25507 -0.00015 0.00104 -0.00252 -0.00150 -1.25657 D37 2.96562 -0.00008 0.00192 0.00327 0.00511 2.97073 D38 3.11801 -0.00001 -0.00110 -0.00240 -0.00347 3.11454 D39 0.89265 -0.00018 0.00011 -0.00454 -0.00443 0.88822 D40 -1.16984 -0.00011 0.00099 0.00125 0.00218 -1.16767 D41 -1.04736 0.00013 -0.00061 0.00082 0.00024 -1.04712 D42 3.01046 -0.00004 0.00059 -0.00131 -0.00073 3.00974 D43 0.94797 0.00003 0.00147 0.00448 0.00588 0.95385 D44 1.20759 -0.00006 0.00288 -0.00833 -0.00545 1.20214 D45 -3.03224 -0.00030 -0.00049 -0.01154 -0.01202 -3.04426 D46 -0.93526 -0.00005 -0.00346 -0.00523 -0.00869 -0.94395 D47 -0.95580 -0.00018 0.00596 -0.00656 -0.00060 -0.95641 D48 1.08755 -0.00042 0.00259 -0.00976 -0.00717 1.08038 D49 -3.09865 -0.00018 -0.00037 -0.00346 -0.00384 -3.10249 D50 -3.07833 -0.00029 0.00395 -0.00962 -0.00568 -3.08401 D51 -1.03497 -0.00053 0.00058 -0.01282 -0.01225 -1.04722 D52 1.06201 -0.00029 -0.00239 -0.00651 -0.00892 1.05310 D53 -0.00104 0.00004 0.00028 -0.00024 0.00004 -0.00100 D54 2.21561 0.00015 0.00023 0.00010 0.00032 2.21593 D55 -2.04286 0.00028 -0.00165 -0.00131 -0.00304 -2.04590 D56 -2.20447 -0.00016 0.00154 -0.00358 -0.00204 -2.20651 D57 0.01218 -0.00005 0.00149 -0.00324 -0.00176 0.01042 D58 2.03689 0.00008 -0.00039 -0.00465 -0.00512 2.03177 D59 2.04642 0.00000 0.00190 0.00055 0.00244 2.04886 D60 -2.02011 0.00011 0.00185 0.00089 0.00272 -2.01739 D61 0.00460 0.00024 -0.00003 -0.00052 -0.00064 0.00396 D62 2.30394 0.00011 -0.01045 -0.01149 -0.02201 2.28193 D63 -1.85549 -0.00004 -0.01130 -0.01458 -0.02591 -1.88140 D64 0.25120 0.00013 -0.01106 -0.01292 -0.02403 0.22717 D65 -2.31250 0.00041 0.01083 0.01249 0.02329 -2.28921 D66 -0.26324 0.00050 0.01214 0.01529 0.02737 -0.23588 D67 1.84328 0.00058 0.01038 0.01698 0.02727 1.87054 D68 -0.01654 0.00004 0.00524 0.00678 0.01202 -0.00452 D69 2.10853 0.00000 0.01012 0.00592 0.01606 2.12459 D70 -2.10614 0.00006 0.00838 0.00568 0.01406 -2.09207 D71 -2.14740 0.00007 0.00085 0.00926 0.01010 -2.13730 D72 -0.02233 0.00004 0.00574 0.00840 0.01414 -0.00820 D73 2.04618 0.00009 0.00399 0.00816 0.01215 2.05833 D74 2.06917 -0.00003 0.00379 0.00960 0.01338 2.08255 D75 -2.08895 -0.00007 0.00868 0.00873 0.01741 -2.07153 D76 -0.02043 -0.00001 0.00693 0.00850 0.01542 -0.00501 D77 0.42752 -0.00009 -0.01828 -0.02396 -0.04234 0.38518 D78 2.44860 -0.00045 -0.01085 -0.01971 -0.03059 2.41801 D79 -1.61582 -0.00074 -0.01566 -0.02302 -0.03862 -1.65444 D80 -0.42297 0.00006 0.01813 0.02259 0.04086 -0.38211 D81 -2.45402 0.00067 0.01160 0.01949 0.03111 -2.42291 D82 1.62263 0.00152 0.01435 0.02101 0.03535 1.65798 Item Value Threshold Converged? Maximum Force 0.005466 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.065304 0.001800 NO RMS Displacement 0.011927 0.001200 NO Predicted change in Energy=-1.312148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.017445 -1.108773 -0.083829 2 1 0 -7.091661 -1.175988 -0.142315 3 6 0 -5.287759 0.014655 -0.160572 4 1 0 -5.669515 1.013823 -0.292390 5 6 0 -3.793210 -0.192376 -0.019325 6 1 0 -3.218161 0.752735 -0.077271 7 6 0 -5.210871 -2.374917 0.129358 8 1 0 -5.845793 -3.280322 0.197342 9 6 0 -3.381043 -1.162187 -1.156536 10 1 0 -3.417926 -0.680586 -2.150590 11 6 0 -4.231226 -2.468246 -1.066900 12 1 0 -4.740131 -2.730250 -2.013473 13 6 0 -4.375864 -2.195567 1.425967 14 1 0 -5.039831 -2.184834 2.302752 15 1 0 -3.706587 -3.070254 1.539840 16 6 0 -3.538355 -0.900389 1.340359 17 1 0 -3.775768 -0.216694 2.168616 18 1 0 -2.460949 -1.140111 1.417383 19 8 0 -3.272715 -3.525869 -0.812750 20 8 0 -2.013618 -1.581609 -0.952510 21 6 0 -1.954294 -3.021187 -1.060503 22 1 0 -1.285920 -3.390280 -0.275560 23 1 0 -1.670840 -3.280824 -2.097797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077904 0.000000 3 C 1.341797 2.161487 0.000000 4 H 2.161011 2.615396 1.077707 0.000000 5 C 2.406484 3.444182 1.515417 2.247221 0.000000 6 H 3.361732 4.327609 2.198849 2.474587 1.107824 7 C 1.516289 2.246910 2.408324 3.445546 2.606790 8 H 2.196394 2.468962 3.361008 4.325574 3.714222 9 C 2.846783 3.846754 2.452034 3.273970 1.550376 10 H 3.348484 4.216031 2.817766 3.375438 2.218440 11 C 2.450546 3.272136 2.846487 3.846212 2.543394 12 H 2.825641 3.383290 3.356730 4.224212 3.363642 13 C 2.481007 3.297666 2.869449 3.863479 2.537937 14 H 2.794531 3.347556 3.311673 4.166854 3.303935 15 H 3.438572 4.228074 3.861109 4.887724 3.274245 16 C 2.866640 3.860085 2.480023 3.297260 1.554018 17 H 3.300671 4.154009 2.786531 3.340211 2.188146 18 H 3.860478 4.886455 3.437191 4.225832 2.176523 19 O 3.729239 4.533847 4.125657 5.159867 3.465921 20 O 4.124175 5.158242 3.727630 4.531844 2.442898 21 C 4.595696 5.535374 4.597630 5.538427 3.530982 22 H 5.256364 6.215100 5.255618 6.213881 4.071701 23 H 5.259929 6.135107 5.262615 6.139454 4.285208 6 7 8 9 10 6 H 0.000000 7 C 3.714269 0.000000 8 H 4.821349 1.107929 0.000000 9 C 2.204148 2.544113 3.520579 0.000000 10 H 2.528431 3.359103 4.262154 1.105189 0.000000 11 C 3.518576 1.549015 2.205584 1.560972 2.243116 12 H 4.265730 2.222517 2.532345 2.245057 2.442980 13 C 3.506064 1.552610 2.201569 2.954127 4.000572 14 H 4.196701 2.188384 2.506475 3.970398 4.972483 15 H 4.179575 2.176194 2.534291 3.319208 4.406031 16 C 2.201140 2.537334 3.506400 2.515507 3.499935 17 H 2.508929 3.297881 4.190076 3.479426 4.358760 18 H 2.527890 3.278083 4.186428 2.733519 3.722553 19 O 4.341699 2.443094 2.775124 2.391007 3.147465 20 O 2.768777 3.467305 4.346649 1.444781 2.054098 21 C 4.099584 3.526858 4.097937 2.345360 2.967982 22 H 4.575745 4.074329 4.585648 3.182775 3.924746 23 H 4.769310 4.279335 4.764231 2.880865 3.133103 11 12 13 14 15 11 C 0.000000 12 H 1.106179 0.000000 13 C 2.511904 3.499761 0.000000 14 H 3.476883 4.360860 1.099872 0.000000 15 H 2.726307 3.716160 1.107238 1.773004 0.000000 16 C 2.955189 4.005103 1.544744 2.197823 2.185500 17 H 3.968059 4.973714 2.197175 2.342951 2.922832 18 H 3.327084 4.415200 2.186541 2.919924 2.300449 19 O 1.449794 2.056223 2.828162 3.824582 2.435264 20 O 2.391024 3.143071 3.407977 4.485374 3.360657 21 C 2.343118 2.958663 3.567658 4.640206 3.136036 22 H 3.186094 3.922698 3.724284 4.710906 3.042650 23 H 2.877257 3.119421 4.572948 5.649436 4.173848 16 17 18 19 20 16 C 0.000000 17 H 1.099915 0.000000 18 H 1.106438 1.773640 0.000000 19 O 3.405817 4.482437 3.365160 0.000000 20 O 2.836571 3.835309 2.451820 2.320562 0.000000 21 C 3.573678 4.648673 3.151994 1.433290 1.444842 22 H 3.726153 4.716459 3.051231 2.062598 2.063758 23 H 4.579847 5.658789 4.190873 2.068187 2.077621 21 22 23 21 C 0.000000 22 H 1.095030 0.000000 23 H 1.106226 1.865662 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 -2.010744 -0.669085 -0.725365 2 1 0 -2.774246 -1.305507 -1.142388 3 6 0 -2.012275 0.672702 -0.720353 4 1 0 -2.777183 1.309871 -1.133130 5 6 0 -0.815303 1.302860 -0.037238 6 1 0 -0.848745 2.410175 -0.040409 7 6 0 -0.812220 -1.303908 -0.047374 8 1 0 -0.849091 -2.411126 -0.062037 9 6 0 0.436191 0.784305 -0.791247 10 1 0 0.530932 1.228201 -1.798929 11 6 0 0.436382 -0.776655 -0.797339 12 1 0 0.541763 -1.214740 -1.807590 13 6 0 -0.757230 -0.779204 1.412852 14 1 0 -1.600895 -1.184562 1.990462 15 1 0 0.168973 -1.154818 1.889339 16 6 0 -0.762929 0.765513 1.419982 17 1 0 -1.614605 1.158345 1.994563 18 1 0 0.156667 1.145552 1.903840 19 8 0 1.626401 -1.156834 -0.061664 20 8 0 1.623517 1.163725 -0.060706 21 6 0 2.463044 -0.002738 0.088041 22 1 0 2.870785 0.003482 1.104308 23 1 0 3.206804 -0.002740 -0.730834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261674 1.1688044 1.0587793 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 388.5032906500 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000217 -0.001536 0.000920 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111868694880 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.000151952 0.000619107 0.000028982 2 1 -0.000227360 0.000090413 0.000014338 3 6 -0.000756013 -0.000344002 0.000020873 4 1 -0.000131428 0.000302299 0.000013896 5 6 0.001443884 0.000586295 0.002311388 6 1 0.000100444 -0.000416546 -0.000419060 7 6 -0.000669341 -0.000787517 0.001837828 8 1 0.000712384 -0.000173663 -0.000457044 9 6 -0.002128267 0.000029467 -0.000814704 10 1 0.000411862 0.000100391 -0.000125407 11 6 0.000647770 0.000124145 -0.001408554 12 1 0.000136535 -0.000151937 0.000669431 13 6 0.000876625 0.000335526 -0.000717854 14 1 -0.000570563 0.000681724 0.000549116 15 1 -0.000155848 -0.000329223 0.000077925 16 6 -0.000492775 -0.000566556 -0.001365639 17 1 -0.000670345 0.000285824 0.000635769 18 1 0.000401324 0.000117675 0.000084441 19 8 -0.001733244 -0.000477160 0.000303408 20 8 0.001365980 -0.004004672 -0.000582410 21 6 0.000959433 0.003913792 -0.004071420 22 1 -0.000245797 -0.000110323 0.000991817 23 1 0.000876693 0.000174943 0.002422880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004071420 RMS 0.001149464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234970 RMS 0.000491665 Search for a local minimum. Step number 25 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 21 22 23 24 25 DE= -1.82D-04 DEPred=-1.31D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.9698D+00 3.8951D-01 Trust test= 1.39D+00 RLast= 1.30D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00509 0.00682 0.00913 0.01286 0.01519 Eigenvalues --- 0.01787 0.02427 0.03271 0.03623 0.04046 Eigenvalues --- 0.04285 0.04774 0.04921 0.05393 0.05526 Eigenvalues --- 0.05622 0.05723 0.06078 0.06860 0.07283 Eigenvalues --- 0.07603 0.08403 0.08556 0.08703 0.08847 Eigenvalues --- 0.09115 0.09206 0.10166 0.10437 0.10995 Eigenvalues --- 0.11441 0.12334 0.13239 0.15984 0.16005 Eigenvalues --- 0.16507 0.18659 0.19406 0.22230 0.23324 Eigenvalues --- 0.24216 0.24917 0.27580 0.29651 0.34257 Eigenvalues --- 0.35894 0.37088 0.37223 0.37229 0.37232 Eigenvalues --- 0.37238 0.37290 0.37477 0.37968 0.39025 Eigenvalues --- 0.39255 0.44613 0.47026 0.50558 0.53416 Eigenvalues --- 0.57764 0.75801 1.19275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-6.51003196D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47903 -0.25235 -0.22668 Iteration 1 RMS(Cart)= 0.01378001 RMS(Int)= 0.00020512 Iteration 2 RMS(Cart)= 0.00021996 RMS(Int)= 0.00010075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03694 0.00022 -0.00065 0.00024 -0.00042 2.03653 R2 2.53563 -0.00014 0.00028 0.00025 0.00059 2.53622 R3 2.86537 0.00070 -0.00049 0.00201 0.00154 2.86692 R4 2.03657 0.00033 -0.00061 0.00051 -0.00010 2.03647 R5 2.86372 0.00083 -0.00130 0.00234 0.00106 2.86478 R6 2.09348 -0.00028 0.00024 -0.00023 0.00001 2.09349 R7 2.92979 0.00126 -0.00250 0.00285 0.00032 2.93011 R8 2.93667 -0.00068 0.00082 -0.00090 -0.00009 2.93658 R9 2.09368 -0.00029 0.00062 -0.00022 0.00040 2.09408 R10 2.92721 0.00128 -0.00278 0.00324 0.00047 2.92769 R11 2.93401 -0.00019 -0.00062 -0.00042 -0.00104 2.93296 R12 2.08850 0.00014 -0.00003 0.00017 0.00014 2.08865 R13 2.94981 -0.00017 -0.00171 -0.00295 -0.00468 2.94513 R14 2.73024 0.00141 0.00079 0.00415 0.00495 2.73519 R15 2.09037 -0.00060 0.00114 -0.00085 0.00029 2.09067 R16 2.73971 -0.00033 0.00107 0.00032 0.00139 2.74110 R17 2.07846 0.00079 -0.00150 0.00284 0.00134 2.07980 R18 2.09238 0.00017 -0.00019 -0.00028 -0.00047 2.09191 R19 2.91914 -0.00049 -0.00067 -0.00455 -0.00524 2.91391 R20 2.07854 0.00080 -0.00236 0.00295 0.00058 2.07912 R21 2.09086 0.00037 -0.00038 0.00015 -0.00023 2.09064 R22 2.70852 0.00186 0.00409 0.00298 0.00706 2.71559 R23 2.73036 -0.00323 -0.00618 -0.00493 -0.01114 2.71921 R24 2.06931 0.00060 -0.00184 0.00161 -0.00023 2.06907 R25 2.09046 -0.00209 0.00530 -0.00356 0.00175 2.09221 A1 2.20317 -0.00006 0.00098 0.00055 0.00154 2.20470 A2 2.07793 0.00015 -0.00030 0.00055 0.00025 2.07819 A3 2.00193 -0.00009 -0.00068 -0.00109 -0.00178 2.00014 A4 2.20260 -0.00002 0.00000 0.00036 0.00037 2.20297 A5 2.00051 0.00001 0.00031 -0.00009 0.00020 2.00071 A6 2.07992 0.00001 -0.00030 -0.00025 -0.00055 2.07938 A7 1.97198 0.00015 -0.00270 -0.00009 -0.00277 1.96920 A8 1.85384 -0.00012 0.00073 -0.00019 0.00052 1.85436 A9 1.88129 -0.00029 0.00250 -0.00067 0.00183 1.88312 A10 1.93616 -0.00021 0.00317 -0.00155 0.00164 1.93780 A11 1.92764 0.00012 -0.00026 0.00186 0.00160 1.92924 A12 1.88934 0.00036 -0.00353 0.00061 -0.00291 1.88644 A13 1.96728 0.00023 -0.00276 0.00179 -0.00095 1.96633 A14 1.85266 -0.00004 0.00037 0.00014 0.00049 1.85315 A15 1.88288 -0.00029 -0.00037 -0.00227 -0.00265 1.88022 A16 1.93968 -0.00026 0.00235 -0.00321 -0.00086 1.93883 A17 1.92982 0.00012 0.00036 0.00122 0.00156 1.93138 A18 1.88785 0.00024 0.00008 0.00235 0.00245 1.89029 A19 1.95874 0.00007 -0.00041 0.00186 0.00140 1.96014 A20 1.91396 -0.00009 -0.00011 -0.00004 -0.00012 1.91384 A21 1.90670 0.00003 0.00068 -0.00220 -0.00147 1.90524 A22 1.98021 0.00031 0.00154 0.00379 0.00533 1.98555 A23 1.85991 -0.00006 -0.00349 -0.00400 -0.00740 1.85251 A24 1.83847 -0.00028 0.00184 0.00012 0.00178 1.84025 A25 1.91600 -0.00005 0.00086 0.00000 0.00083 1.91683 A26 1.96509 -0.00007 -0.00022 0.00012 -0.00013 1.96496 A27 1.90360 0.00002 0.00045 -0.00118 -0.00054 1.90306 A28 1.98188 0.00028 -0.00038 0.00222 0.00192 1.98381 A29 1.83418 -0.00025 0.00231 0.00068 0.00279 1.83696 A30 1.85603 0.00006 -0.00294 -0.00202 -0.00497 1.85106 A31 1.92005 -0.00002 0.00051 -0.00152 -0.00102 1.91903 A32 1.89622 -0.00009 -0.00015 0.00144 0.00129 1.89751 A33 1.92000 0.00012 0.00001 0.00069 0.00066 1.92067 A34 1.86567 0.00013 -0.00381 -0.00121 -0.00502 1.86065 A35 1.94259 -0.00016 0.00283 -0.00082 0.00202 1.94461 A36 1.91806 0.00001 0.00049 0.00145 0.00193 1.91999 A37 1.91938 0.00027 -0.00025 0.00077 0.00047 1.91985 A38 1.91799 -0.00001 0.00092 -0.00064 0.00026 1.91825 A39 1.89580 -0.00010 -0.00160 0.00116 -0.00043 1.89537 A40 1.94165 -0.00023 0.00414 0.00010 0.00425 1.94590 A41 1.92029 -0.00007 0.00000 0.00046 0.00046 1.92075 A42 1.86757 0.00012 -0.00337 -0.00188 -0.00526 1.86231 A43 1.89756 0.00002 -0.00047 0.00280 0.00164 1.89921 A44 1.89394 0.00058 0.00238 0.00328 0.00504 1.89898 A45 1.87564 -0.00011 0.00707 0.00119 0.00771 1.88335 A46 1.89532 -0.00075 0.00156 -0.00594 -0.00431 1.89102 A47 1.89140 0.00114 -0.00521 0.00010 -0.00504 1.88637 A48 1.88317 -0.00028 0.00334 0.00242 0.00588 1.88904 A49 1.89068 0.00035 -0.00327 0.00357 0.00039 1.89108 A50 2.02267 -0.00034 -0.00253 -0.00112 -0.00368 2.01899 D1 -0.00054 0.00000 -0.00010 0.00027 0.00016 -0.00038 D2 3.12186 -0.00005 0.00069 0.00075 0.00141 3.12327 D3 -3.12269 0.00005 -0.00014 -0.00026 -0.00039 -3.12308 D4 -0.00029 0.00000 0.00065 0.00022 0.00086 0.00057 D5 0.00847 0.00011 -0.00108 0.00181 0.00072 0.00919 D6 2.13574 -0.00010 0.00043 -0.00100 -0.00059 2.13515 D7 -2.12720 0.00001 0.00053 0.00070 0.00121 -2.12598 D8 3.13212 0.00006 -0.00103 0.00230 0.00125 3.13337 D9 -1.02380 -0.00015 0.00048 -0.00051 -0.00006 -1.02386 D10 0.99645 -0.00004 0.00058 0.00119 0.00174 0.99819 D11 -3.13223 -0.00007 0.00179 -0.00179 0.00002 -3.13221 D12 1.02443 0.00019 -0.00102 0.00031 -0.00069 1.02374 D13 -0.99738 -0.00002 0.00149 0.00002 0.00153 -0.99585 D14 -0.00838 -0.00011 0.00253 -0.00135 0.00118 -0.00719 D15 -2.13491 0.00014 -0.00029 0.00076 0.00047 -2.13443 D16 2.12647 -0.00007 0.00222 0.00047 0.00270 2.12917 D17 1.24804 0.00021 0.00200 0.00561 0.00761 1.25565 D18 -0.96960 -0.00018 0.00037 -0.00075 -0.00040 -0.97000 D19 -2.97630 0.00019 -0.00215 0.00036 -0.00166 -2.97796 D20 -0.90117 0.00023 0.00295 0.00677 0.00970 -0.89147 D21 -3.11880 -0.00016 0.00132 0.00040 0.00168 -3.11712 D22 1.15768 0.00021 -0.00120 0.00152 0.00043 1.15811 D23 -3.01879 -0.00002 0.00358 0.00504 0.00860 -3.01019 D24 1.04676 -0.00041 0.00195 -0.00133 0.00058 1.04734 D25 -0.95994 -0.00003 -0.00057 -0.00022 -0.00067 -0.96062 D26 0.95165 0.00010 -0.00619 -0.00219 -0.00838 0.94327 D27 -1.19145 0.00020 -0.01181 -0.00239 -0.01421 -1.20566 D28 3.05406 0.00012 -0.00734 -0.00044 -0.00780 3.04626 D29 3.11360 0.00017 -0.00804 -0.00157 -0.00959 3.10401 D30 0.97050 0.00028 -0.01366 -0.00177 -0.01543 0.95507 D31 -1.06718 0.00019 -0.00919 0.00018 -0.00901 -1.07619 D32 -1.04671 0.00021 -0.00655 -0.00194 -0.00845 -1.05516 D33 3.09337 0.00032 -0.01217 -0.00214 -0.01428 3.07909 D34 1.05570 0.00023 -0.00770 -0.00019 -0.00787 1.04783 D35 0.96976 0.00010 -0.00031 0.00075 0.00047 0.97023 D36 -1.25657 -0.00017 -0.00033 -0.00230 -0.00266 -1.25922 D37 2.97073 -0.00021 0.00316 0.00091 0.00394 2.97468 D38 3.11454 0.00020 -0.00206 0.00112 -0.00089 3.11365 D39 0.88822 -0.00007 -0.00208 -0.00193 -0.00401 0.88420 D40 -1.16767 -0.00011 0.00141 0.00128 0.00259 -1.16508 D41 -1.04712 0.00035 -0.00011 0.00218 0.00212 -1.04501 D42 3.00974 0.00007 -0.00013 -0.00087 -0.00101 3.00873 D43 0.95385 0.00003 0.00336 0.00234 0.00559 0.95945 D44 1.20214 -0.00027 -0.00155 -0.00633 -0.00787 1.19427 D45 -3.04426 -0.00017 -0.00594 -0.00781 -0.01374 -3.05800 D46 -0.94395 -0.00014 -0.00544 -0.00473 -0.01017 -0.95412 D47 -0.95641 -0.00044 0.00191 -0.00782 -0.00592 -0.96232 D48 1.08038 -0.00034 -0.00248 -0.00930 -0.01178 1.06860 D49 -3.10249 -0.00031 -0.00198 -0.00622 -0.00822 -3.11070 D50 -3.08401 -0.00034 -0.00127 -0.00613 -0.00741 -3.09142 D51 -1.04722 -0.00025 -0.00566 -0.00761 -0.01328 -1.06050 D52 1.05310 -0.00021 -0.00515 -0.00453 -0.00971 1.04338 D53 -0.00100 0.00011 0.00012 0.00039 0.00051 -0.00049 D54 2.21593 0.00019 0.00024 0.00228 0.00251 2.21845 D55 -2.04590 0.00025 -0.00206 0.00140 -0.00078 -2.04668 D56 -2.20651 -0.00015 -0.00041 -0.00494 -0.00536 -2.21187 D57 0.01042 -0.00007 -0.00029 -0.00305 -0.00336 0.00707 D58 2.03177 -0.00001 -0.00260 -0.00393 -0.00664 2.02513 D59 2.04886 -0.00006 0.00187 -0.00214 -0.00030 2.04856 D60 -2.01739 0.00002 0.00199 -0.00025 0.00171 -2.01568 D61 0.00396 0.00008 -0.00032 -0.00113 -0.00158 0.00238 D62 2.28193 0.00001 -0.01439 -0.01039 -0.02490 2.25703 D63 -1.88140 0.00007 -0.01657 -0.01177 -0.02839 -1.90978 D64 0.22717 0.00025 -0.01558 -0.00932 -0.02500 0.20217 D65 -2.28921 0.00027 0.01515 0.01222 0.02731 -2.26190 D66 -0.23588 0.00009 0.01758 0.01201 0.02949 -0.20638 D67 1.87054 0.00032 0.01688 0.01392 0.03067 1.90121 D68 -0.00452 -0.00001 0.00769 0.00431 0.01199 0.00747 D69 2.12459 0.00001 0.01142 0.00409 0.01552 2.14011 D70 -2.09207 -0.00002 0.00982 0.00211 0.01194 -2.08013 D71 -2.13730 0.00003 0.00515 0.00632 0.01146 -2.12584 D72 -0.00820 0.00005 0.00889 0.00610 0.01499 0.00679 D73 2.05833 0.00002 0.00729 0.00412 0.01141 2.06974 D74 2.08255 -0.00004 0.00780 0.00741 0.01520 2.09775 D75 -2.07153 -0.00002 0.01154 0.00719 0.01873 -2.05280 D76 -0.00501 -0.00005 0.00994 0.00521 0.01515 0.01015 D77 0.38518 0.00017 -0.02701 -0.01833 -0.04547 0.33971 D78 2.41801 -0.00061 -0.01865 -0.01794 -0.03669 2.38133 D79 -1.65444 -0.00077 -0.02427 -0.02321 -0.04739 -1.70182 D80 -0.38211 -0.00011 0.02625 0.01762 0.04401 -0.33810 D81 -2.42291 0.00098 0.01918 0.02270 0.04192 -2.38099 D82 1.65798 0.00135 0.02222 0.02023 0.04240 1.70038 Item Value Threshold Converged? Maximum Force 0.003235 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.076404 0.001800 NO RMS Displacement 0.013780 0.001200 NO Predicted change in Energy=-1.193425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.020589 -1.109036 -0.078509 2 1 0 -7.094747 -1.177395 -0.132492 3 6 0 -5.290739 0.014695 -0.154654 4 1 0 -5.672375 1.014507 -0.281420 5 6 0 -3.794931 -0.193219 -0.022307 6 1 0 -3.222651 0.753600 -0.079889 7 6 0 -5.210719 -2.375413 0.126461 8 1 0 -5.844897 -3.281705 0.193036 9 6 0 -3.388472 -1.159366 -1.164909 10 1 0 -3.422588 -0.673605 -2.157119 11 6 0 -4.236422 -2.463892 -1.074846 12 1 0 -4.749248 -2.726257 -2.019381 13 6 0 -4.373453 -2.196630 1.421028 14 1 0 -5.037380 -2.182114 2.298680 15 1 0 -3.711030 -3.075543 1.539915 16 6 0 -3.530236 -0.908743 1.331499 17 1 0 -3.748600 -0.225181 2.165497 18 1 0 -2.453601 -1.155035 1.395798 19 8 0 -3.278637 -3.525377 -0.830050 20 8 0 -2.016686 -1.577146 -0.968379 21 6 0 -1.953515 -3.012660 -1.045030 22 1 0 -1.309718 -3.370993 -0.235128 23 1 0 -1.638249 -3.293537 -2.068503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077684 0.000000 3 C 1.342107 2.162410 0.000000 4 H 2.161449 2.617204 1.077655 0.000000 5 C 2.407371 3.445218 1.515977 2.247340 0.000000 6 H 3.361230 4.327197 2.197397 2.471808 1.107829 7 C 1.517106 2.247635 2.407913 3.445439 2.605486 8 H 2.196610 2.469051 3.360689 4.325772 3.713149 9 C 2.847953 3.847425 2.453091 3.274521 1.550545 10 H 3.355566 4.223466 2.823758 3.380756 2.219647 11 C 2.451851 3.273091 2.846354 3.845873 2.541398 12 H 2.828196 3.385364 3.359053 4.226818 3.363823 13 C 2.478816 3.295103 2.866033 3.859654 2.536052 14 H 2.787332 3.339583 3.302878 4.156743 3.299449 15 H 3.438096 4.224861 3.862203 4.888010 3.279538 16 C 2.868814 3.862794 2.482087 3.299872 1.553972 17 H 3.313412 4.169432 2.796217 3.350394 2.188528 18 H 3.859935 4.886349 3.438243 4.228531 2.176069 19 O 3.731195 4.534567 4.127569 5.161543 3.467317 20 O 4.128224 5.161900 3.730352 4.533502 2.443862 21 C 4.593369 5.534726 4.592898 5.534537 3.519378 22 H 5.228124 6.187807 5.226651 6.186075 4.039780 23 H 5.285548 6.164378 5.286577 6.166610 4.295365 6 7 8 9 10 6 H 0.000000 7 C 3.712912 0.000000 8 H 4.820202 1.108142 0.000000 9 C 2.205494 2.543028 3.518858 0.000000 10 H 2.528195 3.362781 4.265324 1.105263 0.000000 11 C 3.517090 1.549265 2.205342 1.558498 2.244720 12 H 4.266325 2.222765 2.530565 2.244321 2.447933 13 C 3.504419 1.552058 2.202384 2.955195 4.003359 14 H 4.191568 2.187681 2.508968 3.970058 4.973660 15 H 4.186241 2.176489 2.531792 3.330443 4.418208 16 C 2.202274 2.535204 3.504953 2.512959 3.498189 17 H 2.505273 3.304385 4.198500 3.477643 4.358024 18 H 2.532188 3.271428 4.179742 2.726027 3.714018 19 O 4.344597 2.443414 2.773404 2.392113 3.148720 20 O 2.770586 3.469546 4.348517 1.447398 2.050866 21 C 4.089856 3.519638 4.092438 2.346949 2.977599 22 H 4.549251 4.042244 4.556220 3.174430 3.928635 23 H 4.779564 4.292244 4.776043 2.904212 3.171082 11 12 13 14 15 11 C 0.000000 12 H 1.106333 0.000000 13 C 2.513880 3.501163 0.000000 14 H 3.478736 4.361738 1.100582 0.000000 15 H 2.736262 3.724041 1.106990 1.770069 0.000000 16 C 2.950877 4.002217 1.541974 2.197361 2.184295 17 H 3.968578 4.976935 2.198019 2.346972 2.918446 18 H 3.315967 4.404790 2.184351 2.923355 2.300054 19 O 1.450527 2.053240 2.833998 3.832295 2.450725 20 O 2.392672 3.145148 3.412826 4.490462 3.377504 21 C 2.348127 2.974476 3.550134 4.623897 3.126461 22 H 3.177035 3.928053 3.675385 4.661446 3.000728 23 H 2.902786 3.162678 4.567426 5.644612 4.167089 16 17 18 19 20 16 C 0.000000 17 H 1.100224 0.000000 18 H 1.106317 1.770335 0.000000 19 O 3.403288 4.481681 3.354640 0.000000 20 O 2.833202 3.827338 2.440984 2.325352 0.000000 21 C 3.544066 4.615176 3.107812 1.437027 1.438946 22 H 3.667110 4.648363 2.979741 2.062622 2.062849 23 H 4.563646 5.638718 4.152032 2.068427 2.073520 21 22 23 21 C 0.000000 22 H 1.094905 0.000000 23 H 1.107150 1.864188 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 -2.017158 -0.666401 -0.716178 2 1 0 -2.783661 -1.302160 -1.128109 3 6 0 -2.015453 0.675695 -0.711020 4 1 0 -2.781135 1.315026 -1.118852 5 6 0 -0.811591 1.303420 -0.036585 6 1 0 -0.845302 2.410727 -0.040971 7 6 0 -0.814078 -1.302051 -0.045241 8 1 0 -0.852277 -2.409430 -0.060438 9 6 0 0.433773 0.781680 -0.798848 10 1 0 0.528221 1.229892 -1.804727 11 6 0 0.430647 -0.776808 -0.803528 12 1 0 0.530603 -1.218025 -1.813137 13 6 0 -0.753911 -0.776172 1.413771 14 1 0 -1.600493 -1.176012 1.992310 15 1 0 0.166710 -1.161603 1.892654 16 6 0 -0.745935 0.765768 1.419935 17 1 0 -1.583694 1.170854 2.006926 18 1 0 0.182612 1.138396 1.892043 19 8 0 1.625168 -1.162928 -0.076851 20 8 0 1.627899 1.162421 -0.074927 21 6 0 2.453509 -0.002560 0.103262 22 1 0 2.828143 -0.002866 1.132080 23 1 0 3.226921 -0.006162 -0.688953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250606 1.1701579 1.0599084 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 388.5404807137 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000163 -0.001331 0.001063 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112026861156 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.000563988 0.000670301 -0.000094493 2 1 -0.000244400 0.000147261 0.000035888 3 6 -0.000748237 -0.000811006 0.000036847 4 1 -0.000152733 0.000288464 0.000042821 5 6 0.000961155 0.000754660 0.002123118 6 1 0.000271810 -0.000566535 -0.000392706 7 6 -0.001437914 -0.000368109 0.001524928 8 1 0.000848562 -0.000115143 -0.000380687 9 6 -0.000499639 0.000404693 -0.000764733 10 1 0.000060505 0.000013634 -0.000086515 11 6 0.001087110 -0.001242824 -0.001221392 12 1 0.000045372 -0.000001212 0.000649003 13 6 0.000138638 -0.001029786 -0.000093768 14 1 -0.000533327 0.000886268 0.000410029 15 1 0.000043041 -0.000427908 -0.000129268 16 6 0.000216218 0.000886031 -0.001121341 17 1 -0.001019880 0.000136112 0.000574140 18 1 0.000686271 0.000055820 -0.000003885 19 8 -0.000614765 0.001350436 -0.000159473 20 8 -0.000153437 -0.001488770 -0.000179782 21 6 -0.000079362 0.000086725 -0.004611808 22 1 0.000024195 0.000057205 0.001201886 23 1 0.000536829 0.000313681 0.002641191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611808 RMS 0.000939216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368288 RMS 0.000406014 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -1.58D-04 DEPred=-1.19D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.9698D+00 4.3184D-01 Trust test= 1.33D+00 RLast= 1.44D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00356 0.00664 0.00912 0.01278 0.01516 Eigenvalues --- 0.01787 0.02259 0.03362 0.03580 0.04037 Eigenvalues --- 0.04304 0.04787 0.04898 0.05384 0.05591 Eigenvalues --- 0.05618 0.05727 0.06056 0.06877 0.07295 Eigenvalues --- 0.07656 0.08169 0.08567 0.08741 0.08937 Eigenvalues --- 0.09140 0.09193 0.10038 0.10472 0.10859 Eigenvalues --- 0.11499 0.12661 0.13433 0.15989 0.16003 Eigenvalues --- 0.16609 0.18708 0.19424 0.22171 0.23002 Eigenvalues --- 0.24214 0.24701 0.27558 0.29551 0.34234 Eigenvalues --- 0.35867 0.37102 0.37224 0.37230 0.37233 Eigenvalues --- 0.37239 0.37288 0.37477 0.37985 0.38967 Eigenvalues --- 0.39947 0.44495 0.47048 0.52552 0.54525 Eigenvalues --- 0.58408 0.75720 1.18727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-5.15274843D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07344 -0.91122 -0.65057 0.48835 Iteration 1 RMS(Cart)= 0.02018648 RMS(Int)= 0.00045692 Iteration 2 RMS(Cart)= 0.00052857 RMS(Int)= 0.00011459 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03653 0.00023 -0.00041 0.00036 -0.00005 2.03648 R2 2.53622 -0.00049 -0.00043 0.00035 -0.00002 2.53620 R3 2.86692 0.00035 0.00125 -0.00057 0.00070 2.86761 R4 2.03647 0.00032 -0.00003 0.00041 0.00039 2.03686 R5 2.86478 0.00057 0.00148 -0.00060 0.00091 2.86569 R6 2.09349 -0.00032 -0.00051 -0.00061 -0.00112 2.09237 R7 2.93011 0.00122 0.00208 -0.00122 0.00083 2.93094 R8 2.93658 -0.00063 -0.00108 -0.00052 -0.00160 2.93498 R9 2.09408 -0.00041 -0.00024 -0.00065 -0.00089 2.09320 R10 2.92769 0.00136 0.00271 -0.00101 0.00169 2.92938 R11 2.93296 0.00000 -0.00128 0.00009 -0.00120 2.93176 R12 2.08865 0.00008 -0.00003 0.00005 0.00003 2.08867 R13 2.94513 0.00023 -0.00675 0.00183 -0.00494 2.94019 R14 2.73519 0.00020 0.00532 -0.00228 0.00305 2.73824 R15 2.09067 -0.00057 -0.00057 -0.00035 -0.00092 2.08975 R16 2.74110 -0.00103 0.00186 -0.00194 -0.00008 2.74102 R17 2.07980 0.00066 0.00132 0.00020 0.00152 2.08132 R18 2.09191 0.00035 -0.00003 -0.00006 -0.00008 2.09183 R19 2.91391 0.00067 -0.00079 0.00037 -0.00043 2.91348 R20 2.07912 0.00072 0.00044 -0.00005 0.00039 2.07951 R21 2.09064 0.00066 0.00043 0.00065 0.00108 2.09172 R22 2.71559 0.00013 0.00586 -0.00399 0.00185 2.71744 R23 2.71921 -0.00086 -0.01079 -0.00022 -0.01105 2.70816 R24 2.06907 0.00088 0.00070 0.00248 0.00318 2.07225 R25 2.09221 -0.00237 0.00022 -0.00201 -0.00180 2.09041 A1 2.20470 -0.00023 0.00092 -0.00038 0.00054 2.20524 A2 2.07819 0.00009 0.00041 0.00010 0.00052 2.07870 A3 2.00014 0.00014 -0.00130 0.00022 -0.00110 1.99904 A4 2.20297 -0.00011 -0.00004 -0.00007 -0.00011 2.20286 A5 2.00071 0.00015 0.00071 0.00041 0.00112 2.00182 A6 2.07938 -0.00004 -0.00064 -0.00038 -0.00103 2.07835 A7 1.96920 0.00030 -0.00191 0.00160 -0.00029 1.96892 A8 1.85436 -0.00033 -0.00070 -0.00149 -0.00223 1.85213 A9 1.88312 -0.00027 0.00064 0.00030 0.00093 1.88406 A10 1.93780 -0.00021 0.00037 -0.00133 -0.00094 1.93686 A11 1.92924 -0.00003 0.00254 0.00022 0.00274 1.93199 A12 1.88644 0.00053 -0.00104 0.00066 -0.00037 1.88607 A13 1.96633 0.00036 0.00039 0.00287 0.00329 1.96962 A14 1.85315 -0.00019 -0.00052 -0.00082 -0.00136 1.85179 A15 1.88022 -0.00028 -0.00326 -0.00022 -0.00350 1.87673 A16 1.93883 -0.00028 -0.00226 -0.00205 -0.00431 1.93452 A17 1.93138 -0.00001 0.00195 -0.00011 0.00184 1.93322 A18 1.89029 0.00039 0.00372 0.00028 0.00402 1.89431 A19 1.96014 0.00002 0.00172 -0.00108 0.00058 1.96072 A20 1.91384 -0.00001 0.00053 -0.00014 0.00041 1.91425 A21 1.90524 0.00011 -0.00200 0.00092 -0.00099 1.90425 A22 1.98555 0.00016 0.00641 -0.00061 0.00579 1.99133 A23 1.85251 0.00011 -0.00792 0.00069 -0.00715 1.84536 A24 1.84025 -0.00041 0.00058 0.00045 0.00084 1.84109 A25 1.91683 -0.00016 0.00103 0.00029 0.00132 1.91815 A26 1.96496 -0.00015 -0.00083 -0.00179 -0.00266 1.96230 A27 1.90306 0.00018 -0.00139 0.00043 -0.00077 1.90229 A28 1.98381 0.00029 0.00321 0.00064 0.00390 1.98771 A29 1.83696 -0.00019 0.00267 0.00005 0.00250 1.83947 A30 1.85106 0.00005 -0.00487 0.00053 -0.00435 1.84671 A31 1.91903 0.00006 -0.00173 -0.00084 -0.00254 1.91649 A32 1.89751 -0.00008 0.00148 -0.00036 0.00110 1.89861 A33 1.92067 -0.00006 0.00010 0.00000 0.00008 1.92075 A34 1.86065 0.00022 -0.00380 0.00177 -0.00204 1.85861 A35 1.94461 -0.00024 -0.00077 -0.00089 -0.00164 1.94297 A36 1.91999 0.00011 0.00469 0.00038 0.00506 1.92505 A37 1.91985 0.00013 0.00013 0.00045 0.00058 1.92043 A38 1.91825 0.00010 -0.00023 -0.00013 -0.00033 1.91792 A39 1.89537 -0.00011 0.00018 -0.00065 -0.00046 1.89491 A40 1.94590 -0.00034 0.00102 -0.00047 0.00058 1.94648 A41 1.92075 0.00002 0.00304 -0.00047 0.00256 1.92332 A42 1.86231 0.00022 -0.00430 0.00127 -0.00304 1.85927 A43 1.89921 0.00064 0.00202 0.00319 0.00444 1.90365 A44 1.89898 0.00051 0.00580 0.00251 0.00757 1.90655 A45 1.88335 -0.00061 0.00485 0.00339 0.00760 1.89095 A46 1.89102 -0.00038 -0.00567 0.00026 -0.00520 1.88582 A47 1.88637 0.00111 -0.00278 0.00600 0.00331 1.88968 A48 1.88904 -0.00039 0.00478 -0.00349 0.00151 1.89055 A49 1.89108 0.00047 0.00212 0.00040 0.00262 1.89369 A50 2.01899 -0.00024 -0.00281 -0.00594 -0.00878 2.01020 D1 -0.00038 -0.00002 0.00033 -0.00007 0.00026 -0.00012 D2 3.12327 -0.00006 0.00204 -0.00290 -0.00087 3.12240 D3 -3.12308 0.00004 -0.00110 0.00384 0.00275 -3.12033 D4 0.00057 -0.00001 0.00061 0.00101 0.00163 0.00219 D5 0.00919 0.00010 0.00167 0.00427 0.00593 0.01512 D6 2.13515 -0.00015 -0.00126 0.00291 0.00165 2.13680 D7 -2.12598 0.00007 0.00122 0.00272 0.00394 -2.12204 D8 3.13337 0.00005 0.00299 0.00066 0.00363 3.13700 D9 -1.02386 -0.00020 0.00007 -0.00070 -0.00065 -1.02450 D10 0.99819 0.00002 0.00254 -0.00088 0.00164 0.99984 D11 -3.13221 -0.00009 -0.00184 -0.00133 -0.00314 -3.13535 D12 1.02374 0.00021 -0.00067 0.00037 -0.00029 1.02344 D13 -0.99585 -0.00011 0.00057 0.00021 0.00080 -0.99504 D14 -0.00719 -0.00013 -0.00025 -0.00393 -0.00417 -0.01136 D15 -2.13443 0.00017 0.00092 -0.00224 -0.00132 -2.13575 D16 2.12917 -0.00016 0.00216 -0.00240 -0.00023 2.12894 D17 1.25565 0.00011 0.01018 -0.00387 0.00630 1.26195 D18 -0.97000 -0.00011 -0.00001 -0.00212 -0.00215 -0.97216 D19 -2.97796 0.00033 0.00012 -0.00309 -0.00283 -2.98079 D20 -0.89147 0.00007 0.01274 -0.00407 0.00865 -0.88281 D21 -3.11712 -0.00014 0.00254 -0.00232 0.00020 -3.11692 D22 1.15811 0.00029 0.00267 -0.00328 -0.00048 1.15763 D23 -3.01019 -0.00011 0.01006 -0.00395 0.00608 -3.00411 D24 1.04734 -0.00033 -0.00013 -0.00220 -0.00237 1.04497 D25 -0.96062 0.00011 0.00000 -0.00317 -0.00305 -0.96366 D26 0.94327 0.00001 -0.00728 -0.00212 -0.00939 0.93388 D27 -1.20566 0.00028 -0.00853 -0.00174 -0.01029 -1.21595 D28 3.04626 0.00003 -0.00335 -0.00282 -0.00619 3.04007 D29 3.10401 0.00018 -0.00760 0.00021 -0.00736 3.09664 D30 0.95507 0.00046 -0.00886 0.00059 -0.00826 0.94681 D31 -1.07619 0.00021 -0.00368 -0.00049 -0.00416 -1.08035 D32 -1.05516 0.00026 -0.00624 -0.00087 -0.00707 -1.06224 D33 3.07909 0.00053 -0.00749 -0.00049 -0.00797 3.07112 D34 1.04783 0.00028 -0.00231 -0.00157 -0.00387 1.04396 D35 0.97023 -0.00002 0.00055 -0.00151 -0.00094 0.96928 D36 -1.25922 -0.00016 -0.00392 -0.00121 -0.00514 -1.26436 D37 2.97468 -0.00024 0.00354 -0.00106 0.00234 2.97702 D38 3.11365 0.00013 -0.00065 0.00026 -0.00034 3.11331 D39 0.88420 0.00000 -0.00512 0.00057 -0.00453 0.87967 D40 -1.16508 -0.00008 0.00234 0.00072 0.00295 -1.16214 D41 -1.04501 0.00020 0.00280 -0.00098 0.00188 -1.04313 D42 3.00873 0.00007 -0.00167 -0.00067 -0.00232 3.00641 D43 0.95945 -0.00001 0.00579 -0.00052 0.00516 0.96461 D44 1.19427 -0.00027 -0.01162 -0.00266 -0.01427 1.18000 D45 -3.05800 -0.00001 -0.01631 -0.00122 -0.01750 -3.07550 D46 -0.95412 0.00003 -0.00959 -0.00098 -0.01055 -0.96467 D47 -0.96232 -0.00053 -0.01118 -0.00601 -0.01720 -0.97952 D48 1.06860 -0.00027 -0.01587 -0.00457 -0.02043 1.04817 D49 -3.11070 -0.00023 -0.00915 -0.00433 -0.01348 -3.12419 D50 -3.09142 -0.00044 -0.01201 -0.00359 -0.01563 -3.10705 D51 -1.06050 -0.00018 -0.01670 -0.00215 -0.01887 -1.07936 D52 1.04338 -0.00013 -0.00998 -0.00191 -0.01192 1.03146 D53 -0.00049 0.00015 0.00033 0.00262 0.00296 0.00246 D54 2.21845 0.00004 0.00257 0.00096 0.00354 2.22198 D55 -2.04668 0.00012 -0.00002 0.00195 0.00184 -2.04484 D56 -2.21187 0.00001 -0.00731 0.00466 -0.00267 -2.21454 D57 0.00707 -0.00010 -0.00507 0.00300 -0.00209 0.00498 D58 2.02513 -0.00002 -0.00765 0.00399 -0.00379 2.02134 D59 2.04856 0.00004 -0.00144 0.00387 0.00246 2.05102 D60 -2.01568 -0.00007 0.00081 0.00221 0.00304 -2.01265 D61 0.00238 0.00002 -0.00178 0.00319 0.00134 0.00372 D62 2.25703 -0.00001 -0.02200 -0.01695 -0.03910 2.21793 D63 -1.90978 0.00014 -0.02571 -0.01733 -0.04309 -1.95287 D64 0.20217 0.00017 -0.02195 -0.01747 -0.03955 0.16263 D65 -2.26190 0.00006 0.02450 0.01132 0.03586 -2.22603 D66 -0.20638 -0.00014 0.02646 0.01189 0.03836 -0.16802 D67 1.90121 0.00012 0.02911 0.01291 0.04196 1.94317 D68 0.00747 -0.00006 0.01067 0.00219 0.01287 0.02034 D69 2.14011 -0.00007 0.01123 0.00202 0.01324 2.15335 D70 -2.08013 -0.00001 0.00845 0.00300 0.01146 -2.06867 D71 -2.12584 0.00008 0.01326 0.00387 0.01715 -2.10870 D72 0.00679 0.00006 0.01383 0.00369 0.01752 0.02431 D73 2.06974 0.00012 0.01105 0.00468 0.01574 2.08548 D74 2.09775 -0.00012 0.01548 0.00198 0.01748 2.11523 D75 -2.05280 -0.00014 0.01605 0.00181 0.01785 -2.03495 D76 0.01015 -0.00007 0.01327 0.00279 0.01607 0.02622 D77 0.33971 0.00018 -0.04117 -0.02304 -0.06415 0.27556 D78 2.38133 -0.00082 -0.03573 -0.02521 -0.06108 2.32024 D79 -1.70182 -0.00064 -0.04470 -0.02849 -0.07312 -1.77494 D80 -0.33810 -0.00011 0.03948 0.02533 0.06478 -0.27332 D81 -2.38099 0.00088 0.04084 0.02506 0.06604 -2.31495 D82 1.70038 0.00112 0.03986 0.03443 0.07423 1.77461 Item Value Threshold Converged? Maximum Force 0.002368 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.108100 0.001800 NO RMS Displacement 0.020199 0.001200 NO Predicted change in Energy=-1.022854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.021947 -1.109887 -0.071301 2 1 0 -7.096497 -1.177559 -0.117188 3 6 0 -5.291713 0.013685 -0.145949 4 1 0 -5.673631 1.014788 -0.263046 5 6 0 -3.794449 -0.194621 -0.025692 6 1 0 -3.223217 0.752028 -0.085030 7 6 0 -5.210248 -2.377285 0.122554 8 1 0 -5.840226 -3.286219 0.185036 9 6 0 -3.399329 -1.154620 -1.178012 10 1 0 -3.435554 -0.661664 -2.166606 11 6 0 -4.243948 -2.458110 -1.086878 12 1 0 -4.764825 -2.720789 -2.026338 13 6 0 -4.369654 -2.200774 1.414512 14 1 0 -5.034746 -2.176416 2.292071 15 1 0 -3.717371 -3.086402 1.539093 16 6 0 -3.518547 -0.918695 1.320336 17 1 0 -3.720786 -0.237201 2.160342 18 1 0 -2.441804 -1.170192 1.371088 19 8 0 -3.285907 -3.522285 -0.855369 20 8 0 -2.023467 -1.571667 -0.997147 21 6 0 -1.956048 -3.002862 -1.027235 22 1 0 -1.348290 -3.337239 -0.177924 23 1 0 -1.587280 -3.316060 -2.022019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077656 0.000000 3 C 1.342098 2.162668 0.000000 4 H 2.161558 2.617673 1.077859 0.000000 5 C 2.408638 3.446456 1.516460 2.247294 0.000000 6 H 3.361518 4.327429 2.197166 2.470883 1.107236 7 C 1.517476 2.248278 2.407378 3.445225 2.605856 8 H 2.198899 2.473055 3.361515 4.327493 3.713164 9 C 2.846917 3.846417 2.451777 3.273522 1.550987 10 H 3.358665 4.227146 2.825682 3.382753 2.220461 11 C 2.451608 3.273705 2.844808 3.844960 2.539990 12 H 2.827990 3.385720 3.360182 4.229617 3.365373 13 C 2.475429 3.290706 2.861654 3.854141 2.535686 14 H 2.774451 3.324615 3.287327 4.137703 3.292093 15 H 3.436721 4.219649 3.863736 4.888192 3.288905 16 C 2.870578 3.864610 2.482628 3.299976 1.553126 17 H 3.322220 4.179334 2.801737 3.354681 2.187689 18 H 3.860252 4.886838 3.438743 4.229568 2.175405 19 O 3.730997 4.534671 4.126696 5.161114 3.467034 20 O 4.130166 5.163844 3.730860 4.533470 2.444660 21 C 4.585707 5.530293 4.582891 5.526837 3.502718 22 H 5.178372 6.140829 5.174969 6.136445 3.985338 23 H 5.323417 6.209109 5.322562 6.208743 4.312806 6 7 8 9 10 6 H 0.000000 7 C 3.712679 0.000000 8 H 4.819659 1.107672 0.000000 9 C 2.204752 2.542795 3.515621 0.000000 10 H 2.525188 3.366474 4.266258 1.105277 0.000000 11 C 3.514339 1.550159 2.202642 1.555883 2.246449 12 H 4.266813 2.221290 2.523167 2.244353 2.454920 13 C 3.504567 1.551422 2.202813 2.959248 4.008218 14 H 4.184261 2.185854 2.513973 3.969903 4.973097 15 H 4.197084 2.176720 2.525849 3.348968 4.437452 16 C 2.203087 2.534564 3.504892 2.512293 3.497388 17 H 2.503566 3.309235 4.205992 3.477009 4.357064 18 H 2.534920 3.268057 4.175352 2.723051 3.709639 19 O 4.343628 2.443449 2.768161 2.392237 3.150379 20 O 2.769642 3.472510 4.347976 1.449012 2.046883 21 C 4.073410 3.507589 4.078815 2.349850 2.994715 22 H 4.499565 3.990804 4.506865 3.157651 3.933222 23 H 4.793491 4.313511 4.791610 2.944094 3.237721 11 12 13 14 15 11 C 0.000000 12 H 1.105847 0.000000 13 C 2.517732 3.502288 0.000000 14 H 3.481668 4.360947 1.101386 0.000000 15 H 2.750955 3.734050 1.106947 1.769330 0.000000 16 C 2.947996 4.000122 1.541745 2.196586 2.187770 17 H 3.968699 4.978605 2.198388 2.346146 2.916146 18 H 3.308784 4.398100 2.186457 2.929855 2.308064 19 O 1.450485 2.049576 2.841348 3.843979 2.471760 20 O 2.392565 3.145594 3.422934 4.500276 3.405326 21 C 2.352616 2.994496 3.525759 4.602086 3.113724 22 H 3.159731 3.933110 3.599451 4.586757 2.936598 23 H 2.944223 3.232825 4.560177 5.638722 4.155905 16 17 18 19 20 16 C 0.000000 17 H 1.100429 0.000000 18 H 1.106889 1.768952 0.000000 19 O 3.400954 4.480558 3.346933 0.000000 20 O 2.834143 3.825105 2.438181 2.327824 0.000000 21 C 3.506601 4.574257 3.057220 1.438007 1.433098 22 H 3.578290 4.550436 2.879462 2.060954 2.060154 23 H 4.544061 5.614567 4.104647 2.070974 2.069668 21 22 23 21 C 0.000000 22 H 1.096588 0.000000 23 H 1.106199 1.859637 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 -2.022049 -0.661032 -0.707729 2 1 0 -2.793645 -1.293821 -1.114621 3 6 0 -2.016587 0.681022 -0.698317 4 1 0 -2.784433 1.323777 -1.097138 5 6 0 -0.805800 1.305022 -0.031781 6 1 0 -0.836295 2.411830 -0.035932 7 6 0 -0.815516 -1.300777 -0.046112 8 1 0 -0.850820 -2.407716 -0.065491 9 6 0 0.430724 0.780800 -0.807513 10 1 0 0.520981 1.235451 -1.810899 11 6 0 0.424627 -0.775060 -0.813355 12 1 0 0.516561 -1.219441 -1.821805 13 6 0 -0.750831 -0.777979 1.413137 14 1 0 -1.605242 -1.168838 1.987820 15 1 0 0.161631 -1.178535 1.895113 16 6 0 -0.727503 0.763566 1.421799 17 1 0 -1.553600 1.176517 2.020112 18 1 0 0.209476 1.129007 1.884105 19 8 0 1.623747 -1.167481 -0.097798 20 8 0 1.633766 1.160320 -0.094567 21 6 0 2.439144 -0.004350 0.126074 22 1 0 2.757582 -0.009496 1.175396 23 1 0 3.260436 -0.008722 -0.614964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0227876 1.1725797 1.0621710 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 388.6263664866 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000923 -0.001129 0.001243 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112223138191 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.000614126 0.000477600 0.000029946 2 1 -0.000217953 0.000148090 -0.000032525 3 6 -0.000694328 -0.000488931 0.000203430 4 1 -0.000149747 0.000190566 -0.000021655 5 6 0.000112395 0.000506566 0.001414459 6 1 0.000426747 -0.000363935 -0.000216758 7 6 -0.001498650 0.000234816 0.000854214 8 1 0.000527251 -0.000095661 -0.000124542 9 6 0.001039643 0.000502456 -0.000541049 10 1 -0.000223769 -0.000087927 -0.000111532 11 6 0.001253001 -0.002234312 -0.000586541 12 1 -0.000002044 0.000093682 0.000248933 13 6 0.000061581 -0.001386096 0.000282471 14 1 -0.000342845 0.000837998 0.000332416 15 1 0.000225426 -0.000056109 -0.000267059 16 6 0.000715263 0.000961596 -0.000731185 17 1 -0.001136463 0.000046984 0.000599163 18 1 0.000376851 -0.000077334 -0.000017630 19 8 -0.000503780 0.001959306 -0.000922360 20 8 -0.001140915 0.001644210 -0.000439921 21 6 0.000799265 -0.003410637 -0.002984798 22 1 0.000060108 0.000155987 0.001053758 23 1 -0.000301164 0.000441088 0.001978766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410637 RMS 0.000921800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004749 RMS 0.000386511 Search for a local minimum. Step number 27 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 23 24 25 26 27 DE= -1.96D-04 DEPred=-1.02D-04 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 4.9698D+00 6.2113D-01 Trust test= 1.92D+00 RLast= 2.07D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00225 0.00660 0.00915 0.01270 0.01513 Eigenvalues --- 0.01784 0.02160 0.03419 0.03523 0.04035 Eigenvalues --- 0.04348 0.04776 0.04893 0.05378 0.05543 Eigenvalues --- 0.05603 0.05620 0.06053 0.06900 0.07279 Eigenvalues --- 0.07675 0.08018 0.08587 0.08736 0.08978 Eigenvalues --- 0.09132 0.09230 0.09946 0.10561 0.10864 Eigenvalues --- 0.11578 0.12718 0.13202 0.15986 0.16002 Eigenvalues --- 0.16585 0.18604 0.19396 0.22294 0.23118 Eigenvalues --- 0.24217 0.24635 0.27370 0.29464 0.34174 Eigenvalues --- 0.35766 0.37134 0.37227 0.37230 0.37232 Eigenvalues --- 0.37238 0.37288 0.37476 0.37996 0.39095 Eigenvalues --- 0.39732 0.44084 0.45967 0.51064 0.53705 Eigenvalues --- 0.58170 0.75915 1.32612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.27550567D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.24921 -1.44379 -0.03746 0.29187 -0.05983 Iteration 1 RMS(Cart)= 0.02560908 RMS(Int)= 0.00080275 Iteration 2 RMS(Cart)= 0.00092514 RMS(Int)= 0.00024544 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00024544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03648 0.00021 0.00026 0.00013 0.00038 2.03686 R2 2.53620 -0.00048 0.00007 -0.00058 -0.00037 2.53583 R3 2.86761 0.00021 0.00088 -0.00066 0.00028 2.86790 R4 2.03686 0.00023 0.00071 0.00009 0.00080 2.03765 R5 2.86569 0.00049 0.00133 0.00011 0.00150 2.86719 R6 2.09237 -0.00008 -0.00134 0.00045 -0.00089 2.09149 R7 2.93094 0.00126 0.00142 0.00194 0.00331 2.93425 R8 2.93498 -0.00028 -0.00200 0.00013 -0.00188 2.93310 R9 2.09320 -0.00023 -0.00122 0.00020 -0.00103 2.09217 R10 2.92938 0.00141 0.00242 0.00200 0.00439 2.93377 R11 2.93176 0.00028 -0.00101 0.00063 -0.00039 2.93137 R12 2.08867 0.00007 0.00007 0.00006 0.00013 2.08880 R13 2.94019 0.00067 -0.00409 0.00058 -0.00353 2.93666 R14 2.73824 -0.00051 0.00254 -0.00180 0.00074 2.73897 R15 2.08975 -0.00023 -0.00138 0.00046 -0.00091 2.08884 R16 2.74102 -0.00124 -0.00089 -0.00228 -0.00312 2.73790 R17 2.08132 0.00049 0.00224 0.00051 0.00275 2.08407 R18 2.09183 0.00015 -0.00008 -0.00055 -0.00063 2.09120 R19 2.91348 0.00056 -0.00071 0.00119 0.00044 2.91392 R20 2.07951 0.00070 0.00133 0.00083 0.00216 2.08167 R21 2.09172 0.00038 0.00134 -0.00027 0.00107 2.09279 R22 2.71744 -0.00038 -0.00011 -0.00004 -0.00019 2.71725 R23 2.70816 0.00191 -0.00962 0.00073 -0.00898 2.69918 R24 2.07225 0.00080 0.00444 0.00116 0.00560 2.07785 R25 2.09041 -0.00200 -0.00412 -0.00152 -0.00564 2.08478 A1 2.20524 -0.00027 0.00022 -0.00038 -0.00016 2.20509 A2 2.07870 0.00006 0.00067 0.00036 0.00104 2.07974 A3 1.99904 0.00021 -0.00095 0.00012 -0.00085 1.99819 A4 2.20286 -0.00012 -0.00008 -0.00011 -0.00018 2.20268 A5 2.00182 0.00010 0.00109 -0.00027 0.00080 2.00262 A6 2.07835 0.00002 -0.00104 0.00046 -0.00058 2.07777 A7 1.96892 0.00023 0.00089 0.00047 0.00141 1.97033 A8 1.85213 -0.00014 -0.00279 0.00063 -0.00224 1.84989 A9 1.88406 -0.00025 0.00025 -0.00032 -0.00008 1.88397 A10 1.93686 -0.00019 -0.00229 -0.00047 -0.00275 1.93412 A11 1.93199 -0.00005 0.00297 -0.00120 0.00173 1.93372 A12 1.88607 0.00040 0.00083 0.00100 0.00187 1.88793 A13 1.96962 0.00024 0.00493 0.00045 0.00544 1.97506 A14 1.85179 0.00000 -0.00162 0.00101 -0.00069 1.85110 A15 1.87673 -0.00027 -0.00359 -0.00015 -0.00374 1.87299 A16 1.93452 -0.00024 -0.00572 -0.00048 -0.00617 1.92834 A17 1.93322 0.00000 0.00177 -0.00099 0.00076 1.93398 A18 1.89431 0.00028 0.00418 0.00025 0.00447 1.89879 A19 1.96072 0.00006 0.00054 -0.00035 0.00013 1.96085 A20 1.91425 -0.00005 0.00039 -0.00052 -0.00010 1.91415 A21 1.90425 0.00017 -0.00109 0.00294 0.00213 1.90638 A22 1.99133 -0.00002 0.00540 -0.00189 0.00356 1.99489 A23 1.84536 0.00011 -0.00617 -0.00060 -0.00664 1.83872 A24 1.84109 -0.00026 0.00040 0.00078 0.00072 1.84181 A25 1.91815 -0.00029 0.00112 -0.00060 0.00051 1.91866 A26 1.96230 -0.00004 -0.00301 0.00000 -0.00306 1.95924 A27 1.90229 0.00025 -0.00079 0.00247 0.00202 1.90430 A28 1.98771 0.00015 0.00430 -0.00158 0.00281 1.99052 A29 1.83947 0.00003 0.00179 0.00081 0.00216 1.84162 A30 1.84671 -0.00008 -0.00348 -0.00083 -0.00424 1.84247 A31 1.91649 0.00011 -0.00298 -0.00009 -0.00308 1.91341 A32 1.89861 0.00003 0.00115 0.00118 0.00231 1.90092 A33 1.92075 -0.00006 0.00015 -0.00041 -0.00027 1.92048 A34 1.85861 0.00028 -0.00059 0.00135 0.00077 1.85938 A35 1.94297 -0.00035 -0.00264 -0.00134 -0.00397 1.93900 A36 1.92505 0.00000 0.00497 -0.00058 0.00437 1.92942 A37 1.92043 0.00008 0.00084 -0.00053 0.00032 1.92076 A38 1.91792 0.00018 -0.00067 -0.00007 -0.00075 1.91717 A39 1.89491 -0.00004 -0.00007 0.00125 0.00118 1.89609 A40 1.94648 -0.00045 -0.00062 -0.00120 -0.00180 1.94468 A41 1.92332 -0.00004 0.00235 -0.00041 0.00190 1.92521 A42 1.85927 0.00027 -0.00189 0.00108 -0.00081 1.85846 A43 1.90365 0.00100 0.00533 0.00224 0.00596 1.90961 A44 1.90655 0.00028 0.00744 0.00195 0.00766 1.91421 A45 1.89095 -0.00103 0.00632 0.00198 0.00688 1.89783 A46 1.88582 0.00008 -0.00594 0.00204 -0.00354 1.88228 A47 1.88968 0.00049 0.00632 0.00115 0.00773 1.89741 A48 1.89055 -0.00013 -0.00009 -0.00001 0.00027 1.89082 A49 1.89369 0.00038 0.00394 -0.00418 -0.00003 1.89366 A50 2.01020 0.00012 -0.00963 -0.00076 -0.01039 1.99981 D1 -0.00012 -0.00003 0.00028 0.00021 0.00049 0.00037 D2 3.12240 -0.00004 -0.00178 0.00521 0.00340 3.12580 D3 -3.12033 0.00000 0.00377 -0.00518 -0.00139 -3.12171 D4 0.00219 -0.00002 0.00171 -0.00018 0.00152 0.00372 D5 0.01512 0.00001 0.00742 -0.00528 0.00212 0.01724 D6 2.13680 -0.00015 0.00220 -0.00493 -0.00275 2.13406 D7 -2.12204 0.00005 0.00451 -0.00422 0.00029 -2.12175 D8 3.13700 -0.00002 0.00420 -0.00032 0.00384 3.14084 D9 -1.02450 -0.00018 -0.00102 0.00003 -0.00103 -1.02553 D10 0.99984 0.00002 0.00129 0.00074 0.00201 1.00184 D11 -3.13535 -0.00004 -0.00405 0.00049 -0.00353 -3.13888 D12 1.02344 0.00016 0.00014 0.00037 0.00053 1.02398 D13 -0.99504 -0.00012 0.00046 -0.00095 -0.00047 -0.99551 D14 -0.01136 -0.00005 -0.00595 0.00510 -0.00084 -0.01220 D15 -2.13575 0.00014 -0.00176 0.00498 0.00322 -2.13254 D16 2.12894 -0.00014 -0.00144 0.00366 0.00222 2.13116 D17 1.26195 -0.00004 0.00502 -0.00349 0.00154 1.26350 D18 -0.97216 -0.00002 -0.00288 -0.00028 -0.00322 -0.97537 D19 -2.98079 0.00023 -0.00296 -0.00256 -0.00521 -2.98600 D20 -0.88281 -0.00012 0.00709 -0.00419 0.00287 -0.87994 D21 -3.11692 -0.00010 -0.00081 -0.00098 -0.00189 -3.11882 D22 1.15763 0.00015 -0.00089 -0.00326 -0.00389 1.15374 D23 -3.00411 -0.00020 0.00431 -0.00307 0.00122 -3.00289 D24 1.04497 -0.00018 -0.00360 0.00014 -0.00354 1.04142 D25 -0.96366 0.00007 -0.00368 -0.00214 -0.00554 -0.96921 D26 0.93388 0.00003 -0.00825 0.00114 -0.00710 0.92678 D27 -1.21595 0.00042 -0.00758 0.00306 -0.00455 -1.22050 D28 3.04007 0.00001 -0.00491 0.00109 -0.00384 3.03623 D29 3.09664 0.00012 -0.00506 0.00074 -0.00428 3.09236 D30 0.94681 0.00051 -0.00440 0.00265 -0.00173 0.94508 D31 -1.08035 0.00010 -0.00173 0.00069 -0.00102 -1.08137 D32 -1.06224 0.00011 -0.00554 0.00006 -0.00539 -1.06763 D33 3.07112 0.00050 -0.00487 0.00198 -0.00284 3.06827 D34 1.04396 0.00009 -0.00220 0.00001 -0.00213 1.04182 D35 0.96928 -0.00011 -0.00116 -0.00047 -0.00158 0.96771 D36 -1.26436 -0.00005 -0.00545 0.00212 -0.00335 -1.26771 D37 2.97702 -0.00009 0.00116 0.00156 0.00243 2.97945 D38 3.11331 0.00004 0.00045 0.00044 0.00099 3.11431 D39 0.87967 0.00010 -0.00384 0.00303 -0.00078 0.87889 D40 -1.16214 0.00006 0.00277 0.00247 0.00500 -1.15714 D41 -1.04313 0.00007 0.00181 -0.00093 0.00097 -1.04216 D42 3.00641 0.00013 -0.00248 0.00166 -0.00081 3.00561 D43 0.96461 0.00009 0.00414 0.00110 0.00497 0.96958 D44 1.18000 -0.00031 -0.01474 -0.00200 -0.01671 1.16329 D45 -3.07550 0.00010 -0.01645 0.00023 -0.01619 -3.09168 D46 -0.96467 0.00009 -0.00952 0.00001 -0.00951 -0.97418 D47 -0.97952 -0.00043 -0.01961 -0.00184 -0.02146 -1.00097 D48 1.04817 -0.00002 -0.02132 0.00039 -0.02093 1.02724 D49 -3.12419 -0.00003 -0.01439 0.00017 -0.01426 -3.13845 D50 -3.10705 -0.00031 -0.01638 -0.00078 -0.01720 -3.12425 D51 -1.07936 0.00010 -0.01809 0.00146 -0.01668 -1.09604 D52 1.03146 0.00009 -0.01116 0.00123 -0.01001 1.02146 D53 0.00246 0.00012 0.00361 0.00053 0.00414 0.00661 D54 2.22198 -0.00005 0.00387 -0.00121 0.00266 2.22464 D55 -2.04484 -0.00005 0.00299 -0.00252 0.00033 -2.04451 D56 -2.21454 0.00010 -0.00167 0.00292 0.00124 -2.21330 D57 0.00498 -0.00007 -0.00141 0.00118 -0.00024 0.00473 D58 2.02134 -0.00007 -0.00229 -0.00013 -0.00258 2.01876 D59 2.05102 0.00015 0.00275 0.00414 0.00699 2.05801 D60 -2.01265 -0.00002 0.00301 0.00240 0.00551 -2.00714 D61 0.00372 -0.00002 0.00213 0.00109 0.00317 0.00689 D62 2.21793 -0.00015 -0.03991 -0.01444 -0.05451 2.16342 D63 -1.95287 0.00007 -0.04339 -0.01361 -0.05701 -2.00988 D64 0.16263 -0.00003 -0.04004 -0.01570 -0.05585 0.10678 D65 -2.22603 0.00008 0.03513 0.01281 0.04803 -2.17800 D66 -0.16802 -0.00012 0.03701 0.01377 0.05079 -0.11723 D67 1.94317 0.00003 0.04113 0.01195 0.05301 1.99617 D68 0.02034 -0.00008 0.01146 -0.00081 0.01066 0.03101 D69 2.15335 -0.00010 0.01078 -0.00209 0.00872 2.16206 D70 -2.06867 -0.00007 0.00955 -0.00176 0.00780 -2.06086 D71 -2.10870 0.00005 0.01693 0.00049 0.01741 -2.09129 D72 0.02431 0.00003 0.01625 -0.00079 0.01546 0.03977 D73 2.08548 0.00006 0.01502 -0.00046 0.01454 2.10003 D74 2.11523 -0.00008 0.01614 0.00002 0.01616 2.13138 D75 -2.03495 -0.00010 0.01545 -0.00125 0.01421 -2.02074 D76 0.02622 -0.00007 0.01422 -0.00093 0.01330 0.03951 D77 0.27556 -0.00009 -0.06325 -0.02413 -0.08741 0.18815 D78 2.32024 -0.00075 -0.06312 -0.02198 -0.08532 2.23492 D79 -1.77494 -0.00024 -0.07468 -0.02088 -0.09547 -1.87041 D80 -0.27332 0.00016 0.06465 0.02495 0.08959 -0.18373 D81 -2.31495 0.00069 0.06824 0.02146 0.08991 -2.22504 D82 1.77461 0.00037 0.07767 0.02511 0.10260 1.87721 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.131789 0.001800 NO RMS Displacement 0.025628 0.001200 NO Predicted change in Energy=-1.019059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.022358 -1.110397 -0.060930 2 1 0 -7.097462 -1.176581 -0.100324 3 6 0 -5.291554 0.012669 -0.134067 4 1 0 -5.673522 1.015146 -0.242827 5 6 0 -3.792544 -0.197190 -0.029265 6 1 0 -3.220173 0.748107 -0.090419 7 6 0 -5.209431 -2.379357 0.118184 8 1 0 -5.833683 -3.291844 0.176585 9 6 0 -3.411396 -1.149458 -1.194987 10 1 0 -3.456090 -0.648037 -2.179044 11 6 0 -4.252973 -2.452587 -1.102484 12 1 0 -4.784730 -2.712609 -2.036002 13 6 0 -4.362964 -2.207348 1.406663 14 1 0 -5.028615 -2.171602 2.285238 15 1 0 -3.719726 -3.098629 1.534941 16 6 0 -3.504663 -0.930106 1.308298 17 1 0 -3.694641 -0.251508 2.154982 18 1 0 -2.428017 -1.186655 1.346701 19 8 0 -3.294830 -3.518583 -0.890994 20 8 0 -2.032059 -1.566473 -1.039123 21 6 0 -1.961550 -2.992711 -1.006734 22 1 0 -1.402445 -3.291081 -0.108185 23 1 0 -1.524057 -3.343214 -1.956910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077859 0.000000 3 C 1.341901 2.162581 0.000000 4 H 2.161644 2.617552 1.078280 0.000000 5 C 2.409775 3.447715 1.517253 2.247987 0.000000 6 H 3.362610 4.328729 2.198499 2.472542 1.106768 7 C 1.517627 2.249239 2.406692 3.445049 2.605986 8 H 2.202436 2.479547 3.363067 4.330326 3.712884 9 C 2.846882 3.845271 2.451752 3.272512 1.552739 10 H 3.359451 4.226112 2.826197 3.381141 2.222164 11 C 2.452964 3.274695 2.844990 3.844755 2.539806 12 H 2.828377 3.384517 3.361750 4.231026 3.367307 13 C 2.471986 3.288003 2.857377 3.850045 2.535350 14 H 2.760106 3.310755 3.270048 4.118542 3.283763 15 H 3.435402 4.216333 3.864765 4.888857 3.297028 16 C 2.871598 3.866933 2.482383 3.300598 1.552132 17 H 3.326593 4.185852 2.803510 3.357063 2.187115 18 H 3.860897 4.888528 3.439608 4.231765 2.175835 19 O 3.731993 4.535432 4.126692 5.160717 3.467269 20 O 4.133685 5.166398 3.733247 4.534215 2.448277 21 C 4.574692 5.522454 4.569769 5.515905 3.481799 22 H 5.108934 6.074898 5.103000 6.066615 3.910366 23 H 5.367953 6.261314 5.364582 6.257111 4.331203 6 7 8 9 10 6 H 0.000000 7 C 3.712371 0.000000 8 H 4.819018 1.107129 0.000000 9 C 2.203948 2.543620 3.512621 0.000000 10 H 2.523336 3.368817 4.265167 1.105345 0.000000 11 C 3.512178 1.552483 2.199776 1.554013 2.247311 12 H 4.267281 2.220798 2.516219 2.244280 2.459309 13 C 3.504560 1.551216 2.202779 2.965332 4.013871 14 H 4.175993 2.184486 2.519820 3.971416 4.972313 15 H 4.205797 2.178021 2.520174 3.368508 4.457419 16 C 2.203121 2.534351 3.504699 2.514607 3.499067 17 H 2.503234 3.312232 4.211081 3.479776 4.358661 18 H 2.536952 3.266200 4.171278 2.725545 3.711862 19 O 4.341790 2.445807 2.763496 2.391392 3.150415 20 O 2.769284 3.477907 4.348241 1.449402 2.042256 21 C 4.051849 3.491472 4.059943 2.352674 3.017525 22 H 4.429389 3.921177 4.440379 3.131066 3.935937 23 H 4.806194 4.337858 4.809086 2.992514 3.323564 11 12 13 14 15 11 C 0.000000 12 H 1.105365 0.000000 13 C 2.523501 3.505013 0.000000 14 H 3.486722 4.361798 1.102843 0.000000 15 H 2.767261 3.746316 1.106614 1.770739 0.000000 16 C 2.947844 4.000028 1.541980 2.195030 2.190916 17 H 3.970840 4.980930 2.198169 2.341627 2.913963 18 H 3.306291 4.396057 2.188477 2.934977 2.315079 19 O 1.448832 2.044613 2.852976 3.861194 2.498411 20 O 2.392003 3.143978 3.438853 4.516294 3.438245 21 C 2.356167 3.017979 3.494005 4.573640 3.092331 22 H 3.133244 3.935856 3.497701 4.486738 2.847225 23 H 2.995036 3.322033 4.545680 5.625870 4.132046 16 17 18 19 20 16 C 0.000000 17 H 1.101573 0.000000 18 H 1.107456 1.769790 0.000000 19 O 3.403106 4.484596 3.346123 0.000000 20 O 2.843221 3.833487 2.448101 2.329650 0.000000 21 C 3.463366 4.529266 3.003013 1.437906 1.428347 22 H 3.464093 4.428893 2.756283 2.060502 2.058478 23 H 4.517463 5.583703 4.047436 2.074263 2.063300 21 22 23 21 C 0.000000 22 H 1.099551 0.000000 23 H 1.103217 1.853454 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 -2.026798 -0.654676 -0.699210 2 1 0 -2.802434 -1.283596 -1.104956 3 6 0 -2.017476 0.687111 -0.684347 4 1 0 -2.786066 1.333751 -1.076538 5 6 0 -0.799204 1.306418 -0.025312 6 1 0 -0.824312 2.412899 -0.027529 7 6 0 -0.816978 -1.299407 -0.048174 8 1 0 -0.847543 -2.405858 -0.071959 9 6 0 0.428905 0.780745 -0.816774 10 1 0 0.511292 1.240252 -1.818698 11 6 0 0.420083 -0.773223 -0.824715 12 1 0 0.502250 -1.218999 -1.832863 13 6 0 -0.747684 -0.781300 1.412318 14 1 0 -1.611850 -1.162123 1.981928 15 1 0 0.156553 -1.195604 1.897395 16 6 0 -0.710444 0.760180 1.424812 17 1 0 -1.529076 1.177497 2.032390 18 1 0 0.233203 1.118146 1.880717 19 8 0 1.624283 -1.171255 -0.124296 20 8 0 1.642736 1.158319 -0.120484 21 6 0 2.420063 -0.007275 0.157593 22 1 0 2.660204 -0.015025 1.230572 23 1 0 3.298834 -0.009290 -0.509374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0190026 1.1746144 1.0646961 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 388.6868524808 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001281 -0.000764 0.001256 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112402203804 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 0.000467659 -0.000007751 -0.000179869 2 1 -0.000103045 0.000104013 0.000050441 3 6 -0.000209055 0.000051505 0.000050109 4 1 -0.000068640 0.000006912 0.000057236 5 6 -0.000520656 0.000052674 0.000423708 6 1 0.000397706 -0.000152211 -0.000068954 7 6 -0.000848165 0.000515622 0.000098892 8 1 0.000049794 0.000025589 0.000123660 9 6 0.001686613 0.000728099 0.000256477 10 1 -0.000334937 -0.000067736 -0.000054150 11 6 0.000760759 -0.002075881 0.000480571 12 1 -0.000111236 0.000096132 -0.000096501 13 6 -0.000182145 -0.001297961 0.000499538 14 1 0.000056348 0.000530810 0.000019129 15 1 0.000264889 0.000217753 -0.000345923 16 6 0.001032123 0.000870991 -0.000250695 17 1 -0.000960238 -0.000231220 0.000267761 18 1 -0.000057161 -0.000002506 -0.000018806 19 8 -0.000354418 0.001527196 -0.001727716 20 8 -0.001941731 0.004649306 -0.001101881 21 6 0.002270892 -0.005853457 0.000538129 22 1 -0.000237612 0.000234377 0.000561623 23 1 -0.001057741 0.000077744 0.000417222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853457 RMS 0.001139548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004587740 RMS 0.000464249 Search for a local minimum. Step number 28 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 26 27 28 DE= -1.79D-04 DEPred=-1.02D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 4.9698D+00 8.1126D-01 Trust test= 1.76D+00 RLast= 2.70D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00132 0.00654 0.00915 0.01250 0.01491 Eigenvalues --- 0.01754 0.02201 0.03373 0.03484 0.04033 Eigenvalues --- 0.04360 0.04773 0.04912 0.05390 0.05450 Eigenvalues --- 0.05596 0.05626 0.06058 0.06913 0.07303 Eigenvalues --- 0.07768 0.08132 0.08614 0.08720 0.09002 Eigenvalues --- 0.09107 0.09270 0.09900 0.10721 0.10831 Eigenvalues --- 0.11633 0.13042 0.13124 0.15988 0.16005 Eigenvalues --- 0.16573 0.18482 0.19311 0.22351 0.23200 Eigenvalues --- 0.24199 0.24676 0.27107 0.29559 0.34085 Eigenvalues --- 0.35567 0.37165 0.37229 0.37231 0.37238 Eigenvalues --- 0.37264 0.37286 0.37480 0.38000 0.38472 Eigenvalues --- 0.39369 0.43816 0.45220 0.49130 0.53657 Eigenvalues --- 0.58095 0.77397 1.46702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.13119940D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63774 -0.37960 -0.38848 0.25697 -0.12662 Iteration 1 RMS(Cart)= 0.02821704 RMS(Int)= 0.00105173 Iteration 2 RMS(Cart)= 0.00113380 RMS(Int)= 0.00050445 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00050445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03686 0.00009 0.00014 0.00027 0.00041 2.03727 R2 2.53583 -0.00019 -0.00037 0.00006 -0.00003 2.53579 R3 2.86790 -0.00006 0.00000 -0.00013 -0.00001 2.86789 R4 2.03765 0.00002 0.00049 0.00011 0.00060 2.03826 R5 2.86719 0.00008 0.00079 -0.00014 0.00077 2.86796 R6 2.09149 0.00008 -0.00086 0.00034 -0.00052 2.09097 R7 2.93425 0.00044 0.00190 0.00056 0.00236 2.93661 R8 2.93310 -0.00009 -0.00151 -0.00001 -0.00155 2.93155 R9 2.09217 -0.00004 -0.00087 0.00013 -0.00073 2.09144 R10 2.93377 0.00061 0.00277 0.00064 0.00338 2.93715 R11 2.93137 0.00023 -0.00058 0.00053 -0.00007 2.93130 R12 2.08880 0.00003 0.00005 0.00024 0.00028 2.08908 R13 2.93666 0.00096 -0.00349 0.00155 -0.00196 2.93470 R14 2.73897 -0.00095 0.00079 -0.00167 -0.00087 2.73810 R15 2.08884 0.00011 -0.00069 0.00047 -0.00022 2.08862 R16 2.73790 -0.00077 -0.00191 -0.00245 -0.00427 2.73363 R17 2.08407 0.00000 0.00162 0.00024 0.00186 2.08593 R18 2.09120 -0.00006 -0.00035 -0.00058 -0.00093 2.09026 R19 2.91392 0.00040 0.00121 0.00022 0.00136 2.91528 R20 2.08167 0.00023 0.00084 0.00059 0.00144 2.08311 R21 2.09279 -0.00006 0.00098 -0.00057 0.00040 2.09319 R22 2.71725 -0.00049 0.00019 0.00080 0.00088 2.71813 R23 2.69918 0.00459 -0.00841 0.00156 -0.00703 2.69216 R24 2.07785 0.00027 0.00410 0.00081 0.00491 2.08276 R25 2.08478 -0.00080 -0.00325 -0.00121 -0.00446 2.08031 A1 2.20509 -0.00022 -0.00001 -0.00049 -0.00049 2.20460 A2 2.07974 -0.00001 0.00071 0.00028 0.00100 2.08074 A3 1.99819 0.00022 -0.00069 0.00015 -0.00057 1.99762 A4 2.20268 -0.00008 -0.00024 0.00003 -0.00019 2.20249 A5 2.00262 0.00003 0.00090 -0.00045 0.00040 2.00303 A6 2.07777 0.00004 -0.00064 0.00036 -0.00025 2.07752 A7 1.97033 0.00008 0.00068 0.00055 0.00134 1.97167 A8 1.84989 0.00001 -0.00204 0.00013 -0.00207 1.84782 A9 1.88397 -0.00007 0.00038 -0.00006 0.00031 1.88429 A10 1.93412 -0.00007 -0.00163 -0.00056 -0.00214 1.93198 A11 1.93372 -0.00003 0.00163 -0.00100 0.00055 1.93427 A12 1.88793 0.00008 0.00089 0.00103 0.00200 1.88993 A13 1.97506 0.00004 0.00396 0.00052 0.00460 1.97966 A14 1.85110 0.00008 -0.00088 0.00031 -0.00071 1.85040 A15 1.87299 -0.00010 -0.00307 0.00074 -0.00236 1.87063 A16 1.92834 -0.00007 -0.00454 -0.00030 -0.00482 1.92352 A17 1.93398 0.00002 0.00087 -0.00095 -0.00015 1.93384 A18 1.89879 0.00003 0.00371 -0.00026 0.00356 1.90234 A19 1.96085 0.00004 -0.00002 -0.00078 -0.00093 1.95992 A20 1.91415 0.00000 0.00011 -0.00020 0.00000 1.91416 A21 1.90638 0.00015 0.00141 0.00314 0.00506 1.91144 A22 1.99489 -0.00016 0.00349 -0.00187 0.00174 1.99663 A23 1.83872 0.00006 -0.00591 -0.00033 -0.00594 1.83279 A24 1.84181 -0.00008 0.00072 0.00041 0.00022 1.84202 A25 1.91866 -0.00030 0.00077 -0.00081 -0.00006 1.91859 A26 1.95924 0.00006 -0.00275 -0.00030 -0.00317 1.95606 A27 1.90430 0.00015 0.00118 0.00283 0.00472 1.90903 A28 1.99052 -0.00002 0.00259 -0.00139 0.00141 1.99194 A29 1.84162 0.00032 0.00215 0.00057 0.00179 1.84341 A30 1.84247 -0.00016 -0.00380 -0.00057 -0.00425 1.83822 A31 1.91341 0.00014 -0.00244 0.00013 -0.00233 1.91108 A32 1.90092 0.00005 0.00157 0.00079 0.00233 1.90326 A33 1.92048 -0.00004 -0.00030 -0.00017 -0.00047 1.92001 A34 1.85938 0.00024 -0.00008 0.00162 0.00156 1.86094 A35 1.93900 -0.00038 -0.00289 -0.00144 -0.00430 1.93470 A36 1.92942 0.00000 0.00423 -0.00084 0.00334 1.93275 A37 1.92076 0.00006 0.00020 -0.00023 -0.00001 1.92074 A38 1.91717 0.00021 -0.00044 -0.00003 -0.00050 1.91667 A39 1.89609 -0.00003 0.00039 0.00118 0.00157 1.89765 A40 1.94468 -0.00048 -0.00098 -0.00172 -0.00265 1.94203 A41 1.92521 0.00001 0.00208 -0.00048 0.00153 1.92674 A42 1.85846 0.00025 -0.00124 0.00140 0.00017 1.85863 A43 1.90961 0.00111 0.00466 0.00260 0.00390 1.91351 A44 1.91421 0.00013 0.00677 0.00217 0.00542 1.91963 A45 1.89783 -0.00139 0.00659 0.00073 0.00443 1.90226 A46 1.88228 0.00043 -0.00279 0.00247 0.00035 1.88262 A47 1.89741 -0.00052 0.00553 -0.00003 0.00611 1.90352 A48 1.89082 0.00034 0.00040 0.00027 0.00133 1.89215 A49 1.89366 0.00043 0.00004 -0.00246 -0.00184 1.89183 A50 1.99981 0.00058 -0.00887 -0.00086 -0.00977 1.99004 D1 0.00037 -0.00004 0.00035 0.00002 0.00037 0.00074 D2 3.12580 -0.00009 0.00197 -0.00418 -0.00227 3.12353 D3 -3.12171 0.00004 -0.00023 0.00399 0.00382 -3.11790 D4 0.00372 -0.00001 0.00139 -0.00021 0.00117 0.00489 D5 0.01724 -0.00001 0.00264 0.00304 0.00564 0.02288 D6 2.13406 -0.00002 -0.00122 0.00318 0.00192 2.13597 D7 -2.12175 0.00001 0.00115 0.00339 0.00454 -2.11721 D8 3.14084 -0.00009 0.00316 -0.00063 0.00244 -3.13990 D9 -1.02553 -0.00010 -0.00069 -0.00049 -0.00128 -1.02681 D10 1.00184 -0.00007 0.00168 -0.00028 0.00135 1.00319 D11 -3.13888 0.00002 -0.00285 0.00036 -0.00240 -3.14128 D12 1.02398 0.00005 0.00013 0.00064 0.00083 1.02481 D13 -0.99551 -0.00001 -0.00006 -0.00059 -0.00059 -0.99610 D14 -0.01220 -0.00003 -0.00135 -0.00352 -0.00484 -0.01704 D15 -2.13254 0.00000 0.00163 -0.00324 -0.00161 -2.13414 D16 2.13116 -0.00006 0.00144 -0.00447 -0.00303 2.12814 D17 1.26350 -0.00014 0.00229 -0.00384 -0.00153 1.26197 D18 -0.97537 0.00004 -0.00242 -0.00058 -0.00312 -0.97849 D19 -2.98600 0.00004 -0.00413 -0.00272 -0.00622 -2.99222 D20 -0.87994 -0.00021 0.00372 -0.00426 -0.00061 -0.88055 D21 -3.11882 -0.00003 -0.00099 -0.00100 -0.00220 -3.12101 D22 1.15374 -0.00002 -0.00270 -0.00315 -0.00530 1.14844 D23 -3.00289 -0.00018 0.00213 -0.00335 -0.00126 -3.00415 D24 1.04142 0.00000 -0.00258 -0.00009 -0.00285 1.03858 D25 -0.96921 0.00000 -0.00429 -0.00223 -0.00595 -0.97515 D26 0.92678 -0.00001 -0.00709 0.00222 -0.00486 0.92192 D27 -1.22050 0.00041 -0.00569 0.00456 -0.00119 -1.22170 D28 3.03623 0.00002 -0.00418 0.00223 -0.00201 3.03422 D29 3.09236 0.00003 -0.00493 0.00222 -0.00261 3.08976 D30 0.94508 0.00045 -0.00353 0.00456 0.00106 0.94614 D31 -1.08137 0.00006 -0.00202 0.00223 0.00025 -1.08112 D32 -1.06763 -0.00003 -0.00536 0.00158 -0.00361 -1.07124 D33 3.06827 0.00040 -0.00396 0.00391 0.00005 3.06833 D34 1.04182 0.00000 -0.00244 0.00158 -0.00076 1.04106 D35 0.96771 -0.00016 -0.00138 0.00010 -0.00116 0.96655 D36 -1.26771 0.00007 -0.00331 0.00284 -0.00051 -1.26822 D37 2.97945 0.00014 0.00229 0.00194 0.00364 2.98308 D38 3.11431 -0.00010 0.00022 0.00075 0.00117 3.11548 D39 0.87889 0.00013 -0.00170 0.00349 0.00182 0.88071 D40 -1.15714 0.00020 0.00389 0.00258 0.00596 -1.15117 D41 -1.04216 -0.00009 0.00086 -0.00080 0.00024 -1.04192 D42 3.00561 0.00013 -0.00107 0.00195 0.00089 3.00649 D43 0.96958 0.00020 0.00452 0.00104 0.00504 0.97461 D44 1.16329 -0.00020 -0.01400 0.00017 -0.01377 1.14953 D45 -3.09168 0.00019 -0.01457 0.00263 -0.01188 -3.10357 D46 -0.97418 0.00020 -0.00857 0.00200 -0.00657 -0.98075 D47 -1.00097 -0.00019 -0.01743 -0.00036 -0.01781 -1.01878 D48 1.02724 0.00020 -0.01800 0.00210 -0.01592 1.01131 D49 -3.13845 0.00021 -0.01199 0.00147 -0.01061 3.13413 D50 -3.12425 -0.00014 -0.01476 0.00079 -0.01405 -3.13830 D51 -1.09604 0.00025 -0.01533 0.00325 -0.01216 -1.10821 D52 1.02146 0.00026 -0.00932 0.00262 -0.00685 1.01461 D53 0.00661 0.00007 0.00334 0.00015 0.00349 0.01010 D54 2.22464 -0.00012 0.00232 -0.00204 0.00027 2.22491 D55 -2.04451 -0.00013 0.00040 -0.00309 -0.00303 -2.04754 D56 -2.21330 0.00014 0.00054 0.00285 0.00338 -2.20992 D57 0.00473 -0.00005 -0.00048 0.00067 0.00016 0.00489 D58 2.01876 -0.00006 -0.00240 -0.00038 -0.00314 2.01562 D59 2.05801 0.00020 0.00544 0.00396 0.00955 2.06757 D60 -2.00714 0.00001 0.00442 0.00178 0.00633 -2.00081 D61 0.00689 0.00000 0.00249 0.00072 0.00303 0.00992 D62 2.16342 -0.00028 -0.04440 -0.01749 -0.06219 2.10123 D63 -2.00988 -0.00012 -0.04706 -0.01695 -0.06403 -2.07391 D64 0.10678 -0.00031 -0.04561 -0.01905 -0.06484 0.04194 D65 -2.17800 0.00016 0.03928 0.01688 0.05620 -2.12180 D66 -0.11723 0.00005 0.04191 0.01766 0.05948 -0.05775 D67 1.99617 0.00011 0.04409 0.01606 0.05989 2.05606 D68 0.03101 -0.00009 0.01008 -0.00264 0.00745 0.03846 D69 2.16206 -0.00011 0.00899 -0.00401 0.00502 2.16708 D70 -2.06086 -0.00009 0.00816 -0.00365 0.00454 -2.05632 D71 -2.09129 0.00001 0.01531 -0.00173 0.01354 -2.07775 D72 0.03977 -0.00001 0.01422 -0.00310 0.01112 0.05088 D73 2.10003 0.00000 0.01339 -0.00274 0.01064 2.11066 D74 2.13138 -0.00005 0.01453 -0.00231 0.01220 2.14359 D75 -2.02074 -0.00007 0.01343 -0.00367 0.00978 -2.01097 D76 0.03951 -0.00006 0.01261 -0.00331 0.00930 0.04881 D77 0.18815 -0.00047 -0.07174 -0.03033 -0.10210 0.08605 D78 2.23492 -0.00058 -0.06927 -0.02827 -0.09795 2.13697 D79 -1.87041 0.00008 -0.07847 -0.02778 -0.10591 -1.97631 D80 -0.18373 0.00052 0.07329 0.03091 0.10429 -0.07944 D81 -2.22504 0.00058 0.07286 0.02744 0.10071 -2.12433 D82 1.87721 -0.00063 0.08354 0.02990 0.11306 1.99026 Item Value Threshold Converged? Maximum Force 0.004588 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.149250 0.001800 NO RMS Displacement 0.028238 0.001200 NO Predicted change in Energy=-9.517297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.021549 -1.111099 -0.051815 2 1 0 -7.097363 -1.175005 -0.079985 3 6 0 -5.290000 0.011533 -0.123808 4 1 0 -5.672020 1.015628 -0.219886 5 6 0 -3.789884 -0.200341 -0.034115 6 1 0 -3.216011 0.743661 -0.096246 7 6 0 -5.208026 -2.381644 0.112714 8 1 0 -5.827835 -3.296849 0.168493 9 6 0 -3.422832 -1.144702 -1.212390 10 1 0 -3.478743 -0.634759 -2.191648 11 6 0 -4.262259 -2.447912 -1.118910 12 1 0 -4.805924 -2.702708 -2.046856 13 6 0 -4.353888 -2.215699 1.396871 14 1 0 -5.017718 -2.171096 2.277651 15 1 0 -3.717427 -3.111198 1.525325 16 6 0 -3.490069 -0.941568 1.295267 17 1 0 -3.670580 -0.266989 2.148201 18 1 0 -2.413735 -1.201759 1.322455 19 8 0 -3.304385 -3.515613 -0.931653 20 8 0 -2.041365 -1.562836 -1.085348 21 6 0 -1.969647 -2.981911 -0.982174 22 1 0 -1.467351 -3.237128 -0.034916 23 1 0 -1.460875 -3.370054 -1.877930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078079 0.000000 3 C 1.341883 2.162488 0.000000 4 H 2.161802 2.617259 1.078599 0.000000 5 C 2.410420 3.448404 1.517658 2.248450 0.000000 6 H 3.363503 4.329715 2.199591 2.474112 1.106494 7 C 1.517620 2.250045 2.406233 3.444904 2.605910 8 H 2.205348 2.485088 3.364536 4.332733 3.712500 9 C 2.846295 3.845184 2.451165 3.272757 1.553988 10 H 3.357328 4.224382 2.823882 3.379658 2.222719 11 C 2.453744 3.276809 2.845233 3.846008 2.539980 12 H 2.826862 3.384251 3.361481 4.232489 3.368280 13 C 2.469803 3.284936 2.854704 3.846147 2.535250 14 H 2.749123 3.297812 3.256534 4.101342 3.276540 15 H 3.434639 4.213055 3.865757 4.888444 3.303058 16 C 2.872588 3.867606 2.482323 3.299577 1.551310 17 H 3.328611 4.187141 2.803948 3.355399 2.186590 18 H 3.861756 4.889164 3.440444 4.232262 2.176443 19 O 3.733467 4.537672 4.127474 5.161826 3.468762 20 O 4.136921 5.169553 3.735884 4.536425 2.453325 21 C 4.558883 5.511110 4.552170 5.501724 3.456764 22 H 5.026033 5.995951 5.017405 5.983259 3.823119 23 H 5.407154 6.310376 5.401322 6.302147 4.344078 6 7 8 9 10 6 H 0.000000 7 C 3.712050 0.000000 8 H 4.818447 1.106741 0.000000 9 C 2.203285 2.544178 3.510358 0.000000 10 H 2.521860 3.369290 4.263241 1.105494 0.000000 11 C 3.510928 1.554273 2.197528 1.552975 2.247708 12 H 4.267337 2.220025 2.510991 2.244251 2.461461 13 C 3.504565 1.551177 2.202344 2.970209 4.017801 14 H 4.168614 2.183460 2.524313 3.972094 4.970253 15 H 4.211989 2.179359 2.515807 3.383634 4.472764 16 C 2.202592 2.534487 3.504585 2.516769 3.500405 17 H 2.503116 3.313414 4.213437 3.482145 4.359627 18 H 2.537916 3.265527 4.168586 2.728914 3.715461 19 O 4.341327 2.449579 2.761518 2.390410 3.149176 20 O 2.770928 3.483323 4.349284 1.448939 2.037469 21 C 4.027180 3.470764 4.038420 2.353738 3.041270 22 H 4.348362 3.840091 4.365635 3.096546 3.933131 23 H 4.814306 4.356691 4.823230 3.040462 3.413510 11 12 13 14 15 11 C 0.000000 12 H 1.105250 0.000000 13 C 2.528136 3.507246 0.000000 14 H 3.490554 4.362205 1.103827 0.000000 15 H 2.780067 3.756617 1.106120 1.772158 0.000000 16 C 2.948491 4.000360 1.542698 2.193292 2.193607 17 H 3.972471 4.981992 2.197471 2.336057 2.911992 18 H 3.306085 4.396325 2.190389 2.938153 2.320932 19 O 1.446572 2.039390 2.865878 3.878514 2.524064 20 O 2.390995 3.141114 3.454765 4.531933 3.467308 21 C 2.357948 3.042363 3.454206 4.535926 3.059249 22 H 3.099906 3.934410 3.380152 4.369153 2.740995 23 H 3.045358 3.415149 4.519555 5.599776 4.091599 16 17 18 19 20 16 C 0.000000 17 H 1.102333 0.000000 18 H 1.107670 1.770681 0.000000 19 O 3.408718 4.491454 3.350847 0.000000 20 O 2.855178 3.845699 2.463037 2.330703 0.000000 21 C 3.414882 4.479199 2.945755 1.438372 1.424628 22 H 3.336221 4.294409 2.623133 2.063101 2.058192 23 H 4.481556 5.542701 3.981445 2.077296 2.056986 21 22 23 21 C 0.000000 22 H 1.102150 0.000000 23 H 1.100855 1.847813 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 -2.030277 -0.649651 -0.690372 2 1 0 -2.811772 -1.275299 -1.090477 3 6 0 -2.017888 0.692040 -0.671335 4 1 0 -2.789472 1.341605 -1.053562 5 6 0 -0.793032 1.307321 -0.019843 6 1 0 -0.813658 2.413623 -0.020042 7 6 0 -0.817264 -1.298310 -0.049269 8 1 0 -0.844213 -2.404404 -0.075836 9 6 0 0.426800 0.780675 -0.825779 10 1 0 0.498926 1.242966 -1.827378 11 6 0 0.416117 -0.772235 -0.835259 12 1 0 0.487043 -1.218411 -1.843958 13 6 0 -0.741516 -0.784089 1.412233 14 1 0 -1.612516 -1.155981 1.979232 15 1 0 0.157007 -1.208437 1.898120 16 6 0 -0.694067 0.757804 1.427499 17 1 0 -1.507106 1.176832 2.042740 18 1 0 0.254610 1.110352 1.877670 19 8 0 1.626951 -1.174239 -0.153464 20 8 0 1.652183 1.156325 -0.149947 21 6 0 2.396107 -0.009226 0.193030 22 1 0 2.547882 -0.016618 1.284655 23 1 0 3.330329 -0.008890 -0.389301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0143288 1.1772835 1.0680883 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 388.7888711705 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000938 -0.000777 0.000968 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112546499158 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 0.000347004 -0.000214283 -0.000007092 2 1 0.000020661 0.000033419 -0.000059961 3 6 0.000011367 0.000368087 0.000285345 4 1 0.000000940 -0.000151080 -0.000060553 5 6 -0.000806536 -0.000254047 -0.000365220 6 1 0.000342617 0.000012860 0.000005728 7 6 -0.000244926 0.000589646 -0.000466029 8 1 -0.000353339 0.000140271 0.000289063 9 6 0.001840662 0.000955780 0.000787803 10 1 -0.000302976 -0.000035996 -0.000034896 11 6 0.000066172 -0.001554312 0.001201786 12 1 -0.000149337 0.000038887 -0.000307776 13 6 -0.000282771 -0.000834046 0.000500118 14 1 0.000311141 0.000189627 -0.000162350 15 1 0.000258549 0.000361872 -0.000362477 16 6 0.001009804 0.000508133 0.000074934 17 1 -0.000758131 -0.000357217 0.000050189 18 1 -0.000371024 0.000134236 0.000034738 19 8 0.000467692 0.000950751 -0.002486025 20 8 -0.002421116 0.006942397 -0.002122878 21 6 0.003295069 -0.007646195 0.003992052 22 1 -0.000654485 0.000186473 0.000102593 23 1 -0.001627038 -0.000365263 -0.000889093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646195 RMS 0.001569936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006860597 RMS 0.000658395 Search for a local minimum. Step number 29 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 27 28 29 DE= -1.44D-04 DEPred=-9.52D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.9698D+00 9.0483D-01 Trust test= 1.52D+00 RLast= 3.02D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00050 0.00649 0.00938 0.01229 0.01472 Eigenvalues --- 0.01732 0.02253 0.03329 0.03482 0.04034 Eigenvalues --- 0.04346 0.04787 0.04941 0.05389 0.05492 Eigenvalues --- 0.05618 0.05626 0.06057 0.06916 0.07349 Eigenvalues --- 0.07819 0.08325 0.08637 0.08700 0.09033 Eigenvalues --- 0.09090 0.09338 0.09931 0.10745 0.10801 Eigenvalues --- 0.11592 0.13023 0.13898 0.15986 0.16004 Eigenvalues --- 0.16631 0.18457 0.19312 0.22398 0.23347 Eigenvalues --- 0.24186 0.24759 0.27067 0.29674 0.34066 Eigenvalues --- 0.35599 0.37174 0.37229 0.37230 0.37238 Eigenvalues --- 0.37282 0.37327 0.37488 0.38022 0.38505 Eigenvalues --- 0.39863 0.44369 0.45834 0.49377 0.53688 Eigenvalues --- 0.58151 0.78386 1.71233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.74416316D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.50730 2.71788 -0.37423 -1.13631 0.29996 Iteration 1 RMS(Cart)= 0.01157575 RMS(Int)= 0.00086202 Iteration 2 RMS(Cart)= 0.00018079 RMS(Int)= 0.00084834 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00084834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03727 -0.00002 -0.00008 0.00041 0.00033 2.03760 R2 2.53579 -0.00008 -0.00059 0.00022 0.00008 2.53587 R3 2.86789 -0.00024 0.00049 -0.00023 0.00044 2.86833 R4 2.03826 -0.00014 0.00041 0.00016 0.00057 2.03883 R5 2.86796 -0.00015 0.00111 -0.00032 0.00097 2.86892 R6 2.09097 0.00019 -0.00123 0.00066 -0.00057 2.09040 R7 2.93661 -0.00007 0.00105 0.00092 0.00181 2.93842 R8 2.93155 0.00006 -0.00124 0.00021 -0.00107 2.93048 R9 2.09144 0.00010 -0.00100 0.00034 -0.00067 2.09077 R10 2.93715 0.00009 0.00149 0.00111 0.00255 2.93970 R11 2.93130 0.00013 -0.00105 0.00098 -0.00011 2.93119 R12 2.08908 0.00003 -0.00029 0.00030 0.00001 2.08909 R13 2.93470 0.00110 -0.00405 0.00211 -0.00199 2.93271 R14 2.73810 -0.00104 0.00328 -0.00306 0.00021 2.73831 R15 2.08862 0.00032 -0.00163 0.00096 -0.00067 2.08795 R16 2.73363 0.00004 0.00217 -0.00422 -0.00189 2.73174 R17 2.08593 -0.00031 0.00140 0.00031 0.00171 2.08764 R18 2.09026 -0.00019 0.00072 -0.00093 -0.00022 2.09005 R19 2.91528 0.00015 -0.00030 0.00100 0.00058 2.91586 R20 2.08311 -0.00006 0.00060 0.00079 0.00139 2.08450 R21 2.09319 -0.00039 0.00166 -0.00077 0.00089 2.09408 R22 2.71813 -0.00088 -0.00213 0.00160 -0.00070 2.71743 R23 2.69216 0.00686 -0.00618 0.00148 -0.00498 2.68718 R24 2.08276 -0.00025 0.00211 0.00143 0.00353 2.08630 R25 2.08031 0.00010 -0.00212 -0.00149 -0.00361 2.07670 A1 2.20460 -0.00016 0.00055 -0.00081 -0.00023 2.20437 A2 2.08074 -0.00008 0.00011 0.00046 0.00061 2.08135 A3 1.99762 0.00023 -0.00056 0.00017 -0.00046 1.99716 A4 2.20249 -0.00005 -0.00014 0.00001 -0.00009 2.20240 A5 2.00303 -0.00001 0.00124 -0.00075 0.00041 2.00344 A6 2.07752 0.00006 -0.00101 0.00059 -0.00037 2.07715 A7 1.97167 -0.00001 0.00027 0.00077 0.00120 1.97287 A8 1.84782 0.00014 -0.00161 0.00034 -0.00154 1.84628 A9 1.88429 -0.00005 -0.00034 0.00057 0.00021 1.88450 A10 1.93198 -0.00002 -0.00138 -0.00046 -0.00175 1.93023 A11 1.93427 0.00003 0.00308 -0.00209 0.00086 1.93513 A12 1.88993 -0.00009 -0.00019 0.00103 0.00096 1.89089 A13 1.97966 -0.00012 0.00270 0.00077 0.00366 1.98332 A14 1.85040 0.00018 -0.00105 0.00075 -0.00053 1.84987 A15 1.87063 -0.00007 -0.00310 0.00129 -0.00185 1.86877 A16 1.92352 0.00003 -0.00355 -0.00025 -0.00375 1.91977 A17 1.93384 0.00008 0.00222 -0.00190 0.00024 1.93407 A18 1.90234 -0.00010 0.00268 -0.00056 0.00230 1.90464 A19 1.95992 0.00004 0.00163 -0.00120 0.00020 1.96012 A20 1.91416 0.00001 0.00026 -0.00034 0.00008 1.91424 A21 1.91144 0.00023 -0.00543 0.00483 0.00027 1.91171 A22 1.99663 -0.00022 0.00492 -0.00317 0.00197 1.99859 A23 1.83279 -0.00003 -0.00285 0.00007 -0.00226 1.83052 A24 1.84202 0.00000 0.00071 0.00039 -0.00045 1.84157 A25 1.91859 -0.00029 0.00157 -0.00123 0.00028 1.91887 A26 1.95606 0.00014 -0.00111 -0.00044 -0.00176 1.95430 A27 1.90903 0.00010 -0.00516 0.00466 0.00072 1.90974 A28 1.99194 -0.00015 0.00397 -0.00242 0.00194 1.99388 A29 1.84341 0.00050 0.00117 0.00054 0.00014 1.84356 A30 1.83822 -0.00025 -0.00088 -0.00059 -0.00127 1.83694 A31 1.91108 0.00013 -0.00204 0.00033 -0.00174 1.90933 A32 1.90326 0.00005 -0.00018 0.00146 0.00123 1.90448 A33 1.92001 0.00001 0.00025 -0.00049 -0.00027 1.91973 A34 1.86094 0.00017 -0.00161 0.00245 0.00088 1.86182 A35 1.93470 -0.00033 -0.00031 -0.00205 -0.00232 1.93238 A36 1.93275 -0.00001 0.00391 -0.00155 0.00227 1.93502 A37 1.92074 0.00004 0.00076 -0.00052 0.00026 1.92100 A38 1.91667 0.00021 -0.00052 0.00015 -0.00039 1.91628 A39 1.89765 -0.00004 -0.00119 0.00175 0.00056 1.89821 A40 1.94203 -0.00044 0.00102 -0.00225 -0.00113 1.94090 A41 1.92674 0.00006 0.00199 -0.00111 0.00076 1.92751 A42 1.85863 0.00018 -0.00220 0.00215 -0.00003 1.85860 A43 1.91351 0.00126 0.00455 0.00180 0.00076 1.91427 A44 1.91963 0.00004 0.00593 0.00131 0.00127 1.92090 A45 1.90226 -0.00173 0.00569 0.00008 0.00090 1.90316 A46 1.88262 0.00055 -0.00787 0.00469 -0.00202 1.88060 A47 1.90352 -0.00143 0.00443 0.00036 0.00579 1.90931 A48 1.89215 0.00087 -0.00218 0.00022 -0.00081 1.89133 A49 1.89183 0.00057 0.00480 -0.00372 0.00199 1.89381 A50 1.99004 0.00104 -0.00409 -0.00156 -0.00569 1.98435 D1 0.00074 -0.00004 0.00020 0.00002 0.00021 0.00095 D2 3.12353 -0.00002 0.00639 -0.00895 -0.00267 3.12086 D3 -3.11790 -0.00002 -0.00501 0.00898 0.00406 -3.11384 D4 0.00489 -0.00001 0.00118 0.00001 0.00117 0.00606 D5 0.02288 -0.00009 -0.00119 0.00687 0.00563 0.02851 D6 2.13597 -0.00001 -0.00466 0.00753 0.00279 2.13876 D7 -2.11721 -0.00007 -0.00357 0.00786 0.00430 -2.11291 D8 -3.13990 -0.00011 0.00363 -0.00143 0.00207 -3.13783 D9 -1.02681 -0.00002 0.00016 -0.00076 -0.00077 -1.02758 D10 1.00319 -0.00008 0.00125 -0.00044 0.00073 1.00393 D11 -3.14128 0.00004 -0.00329 0.00089 -0.00226 3.13965 D12 1.02481 -0.00003 -0.00065 0.00077 0.00023 1.02504 D13 -0.99610 0.00003 0.00053 -0.00085 -0.00021 -0.99631 D14 -0.01704 0.00005 0.00243 -0.00739 -0.00491 -0.02196 D15 -2.13414 -0.00002 0.00507 -0.00751 -0.00243 -2.13657 D16 2.12814 0.00004 0.00625 -0.00914 -0.00287 2.12527 D17 1.26197 -0.00016 0.00716 -0.00674 0.00046 1.26243 D18 -0.97849 0.00010 -0.00087 -0.00130 -0.00238 -0.98087 D19 -2.99222 -0.00003 0.00119 -0.00431 -0.00204 -2.99426 D20 -0.88055 -0.00023 0.00872 -0.00762 0.00098 -0.87957 D21 -3.12101 0.00003 0.00068 -0.00219 -0.00186 -3.12287 D22 1.14844 -0.00009 0.00274 -0.00519 -0.00152 1.14692 D23 -3.00415 -0.00019 0.00588 -0.00542 0.00039 -3.00376 D24 1.03858 0.00007 -0.00216 0.00002 -0.00246 1.03612 D25 -0.97515 -0.00006 -0.00009 -0.00299 -0.00212 -0.97727 D26 0.92192 0.00000 -0.00661 0.00229 -0.00430 0.91762 D27 -1.22170 0.00039 -0.00805 0.00536 -0.00279 -1.22449 D28 3.03422 0.00008 -0.00446 0.00171 -0.00285 3.03137 D29 3.08976 -0.00002 -0.00453 0.00228 -0.00208 3.08767 D30 0.94614 0.00036 -0.00597 0.00535 -0.00057 0.94557 D31 -1.08112 0.00005 -0.00239 0.00170 -0.00063 -1.08176 D32 -1.07124 -0.00009 -0.00446 0.00108 -0.00309 -1.07434 D33 3.06833 0.00029 -0.00591 0.00415 -0.00158 3.06674 D34 1.04106 -0.00002 -0.00232 0.00050 -0.00164 1.03942 D35 0.96655 -0.00020 -0.00109 -0.00037 -0.00126 0.96529 D36 -1.26822 0.00013 -0.00678 0.00418 -0.00268 -1.27091 D37 2.98308 0.00030 -0.00177 0.00224 -0.00052 2.98257 D38 3.11548 -0.00022 -0.00058 0.00089 0.00067 3.11615 D39 0.88071 0.00011 -0.00627 0.00544 -0.00076 0.87995 D40 -1.15117 0.00028 -0.00125 0.00350 0.00141 -1.14976 D41 -1.04192 -0.00017 0.00174 -0.00199 0.00007 -1.04185 D42 3.00649 0.00016 -0.00395 0.00257 -0.00136 3.00514 D43 0.97461 0.00033 0.00107 0.00063 0.00081 0.97542 D44 1.14953 -0.00010 -0.00905 -0.00055 -0.00948 1.14005 D45 -3.10357 0.00020 -0.01220 0.00340 -0.00870 -3.11227 D46 -0.98075 0.00022 -0.00739 0.00211 -0.00528 -0.98603 D47 -1.01878 0.00004 -0.01174 -0.00117 -0.01293 -1.03171 D48 1.01131 0.00034 -0.01490 0.00278 -0.01216 0.99916 D49 3.13413 0.00037 -0.01009 0.00149 -0.00873 3.12539 D50 -3.13830 0.00002 -0.01050 0.00072 -0.00992 3.13497 D51 -1.10821 0.00032 -0.01366 0.00467 -0.00915 -1.11735 D52 1.01461 0.00035 -0.00884 0.00338 -0.00572 1.00888 D53 0.01010 0.00003 0.00207 0.00089 0.00297 0.01307 D54 2.22491 -0.00015 0.00502 -0.00264 0.00235 2.22726 D55 -2.04754 -0.00022 0.00673 -0.00428 0.00190 -2.04564 D56 -2.20992 0.00014 -0.00422 0.00532 0.00107 -2.20885 D57 0.00489 -0.00003 -0.00127 0.00178 0.00045 0.00534 D58 2.01562 -0.00010 0.00044 0.00015 0.00000 2.01563 D59 2.06757 0.00030 -0.00379 0.00662 0.00308 2.07065 D60 -2.00081 0.00012 -0.00084 0.00309 0.00246 -1.99835 D61 0.00992 0.00005 0.00087 0.00145 0.00202 0.01194 D62 2.10123 -0.00043 0.00251 -0.02559 -0.02356 2.07767 D63 -2.07391 -0.00028 -0.00003 -0.02444 -0.02447 -2.09838 D64 0.04194 -0.00055 0.00455 -0.02785 -0.02354 0.01840 D65 -2.12180 0.00032 -0.00477 0.02393 0.01922 -2.10258 D66 -0.05775 0.00030 -0.00493 0.02515 0.01999 -0.03776 D67 2.05606 0.00025 -0.00021 0.02234 0.02166 2.07772 D68 0.03846 -0.00010 0.00885 -0.00261 0.00626 0.04472 D69 2.16708 -0.00010 0.00940 -0.00429 0.00518 2.17227 D70 -2.05632 -0.00011 0.00860 -0.00374 0.00492 -2.05140 D71 -2.07775 -0.00004 0.01156 -0.00135 0.01015 -2.06759 D72 0.05088 -0.00005 0.01211 -0.00303 0.00907 0.05996 D73 2.11066 -0.00006 0.01131 -0.00248 0.00881 2.11947 D74 2.14359 -0.00003 0.01122 -0.00211 0.00909 2.15268 D75 -2.01097 -0.00004 0.01177 -0.00379 0.00801 -2.00296 D76 0.04881 -0.00005 0.01097 -0.00324 0.00774 0.05656 D77 0.08605 -0.00080 0.00807 -0.04350 -0.03540 0.05065 D78 2.13697 -0.00040 0.00426 -0.04058 -0.03700 2.09997 D79 -1.97631 0.00033 -0.00288 -0.03928 -0.04168 -2.01799 D80 -0.07944 0.00085 -0.00776 0.04460 0.03685 -0.04259 D81 -2.12433 0.00066 -0.00030 0.03883 0.03922 -2.08511 D82 1.99026 -0.00151 0.00315 0.04294 0.04546 2.03573 Item Value Threshold Converged? Maximum Force 0.006861 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.063402 0.001800 NO RMS Displacement 0.011582 0.001200 NO Predicted change in Energy=-6.506587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.021280 -1.111744 -0.048583 2 1 0 -7.097486 -1.174334 -0.070751 3 6 0 -5.289126 0.010614 -0.119470 4 1 0 -5.670991 1.015758 -0.208297 5 6 0 -3.788259 -0.202140 -0.035990 6 1 0 -3.213209 0.740716 -0.099234 7 6 0 -5.207487 -2.383111 0.110328 8 1 0 -5.823703 -3.300464 0.163585 9 6 0 -3.427913 -1.143043 -1.220349 10 1 0 -3.487449 -0.629366 -2.197447 11 6 0 -4.265381 -2.446196 -1.125963 12 1 0 -4.813471 -2.701189 -2.050824 13 6 0 -4.351790 -2.218666 1.393568 14 1 0 -5.017062 -2.166493 2.273978 15 1 0 -3.720512 -3.117164 1.525622 16 6 0 -3.483566 -0.947370 1.289378 17 1 0 -3.658048 -0.273793 2.145304 18 1 0 -2.407429 -1.210899 1.310777 19 8 0 -3.306682 -3.513017 -0.945752 20 8 0 -2.045498 -1.561398 -1.103474 21 6 0 -1.973158 -2.975666 -0.974340 22 1 0 -1.493979 -3.212708 -0.008391 23 1 0 -1.436001 -3.378373 -1.844379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078253 0.000000 3 C 1.341925 2.162555 0.000000 4 H 2.162054 2.617310 1.078900 0.000000 5 C 2.411208 3.449255 1.518168 2.248921 0.000000 6 H 3.364437 4.330801 2.200656 2.475527 1.106191 7 C 1.517856 2.250784 2.406116 3.445093 2.606195 8 H 2.207837 2.489551 3.365878 4.334903 3.712476 9 C 2.845974 3.845559 2.450913 3.273541 1.554945 10 H 3.357172 4.225185 2.823756 3.380977 2.223714 11 C 2.454525 3.279013 2.845523 3.847464 2.539976 12 H 2.827385 3.386546 3.363072 4.236265 3.369846 13 C 2.468253 3.282333 2.852643 3.842885 2.535267 14 H 2.741393 3.287901 3.246907 4.088524 3.271787 15 H 3.434146 4.210338 3.866507 4.887933 3.307656 16 C 2.873526 3.868060 2.482465 3.298747 1.550743 17 H 3.331691 4.189464 2.805441 3.354746 2.186351 18 H 3.862332 4.889437 3.441203 4.232780 2.176710 19 O 3.733640 4.539302 4.126597 5.161744 3.467202 20 O 4.137852 5.170969 3.736389 4.537320 2.454448 21 C 4.551761 5.506361 4.543602 5.494749 3.444930 22 H 4.991204 5.963065 4.980490 5.947043 3.785234 23 H 5.421003 6.328978 5.413605 6.318251 4.346475 6 7 8 9 10 6 H 0.000000 7 C 3.712055 0.000000 8 H 4.818183 1.106389 0.000000 9 C 2.202622 2.544671 3.508496 0.000000 10 H 2.520878 3.370456 4.262313 1.105499 0.000000 11 C 3.509651 1.555622 2.195695 1.551924 2.248138 12 H 4.268050 2.219684 2.506652 2.244388 2.464200 13 C 3.504678 1.551117 2.202198 2.973731 4.020988 14 H 4.163878 2.182789 2.527908 3.972803 4.969518 15 H 4.216723 2.180134 2.512401 3.394573 4.483827 16 C 2.202491 2.534446 3.504384 2.517959 3.501298 17 H 2.503010 3.315284 4.216398 3.483702 4.360621 18 H 2.538939 3.264273 4.165724 2.729944 3.716485 19 O 4.338153 2.450520 2.758840 2.388907 3.148787 20 O 2.769797 3.485211 4.347944 1.449052 2.035849 21 C 4.014354 3.462443 4.028283 2.352731 3.048638 22 H 4.312026 3.806897 4.334026 3.080983 3.929319 23 H 4.813616 4.362973 4.825963 3.058403 3.448208 11 12 13 14 15 11 C 0.000000 12 H 1.104894 0.000000 13 C 2.531260 3.508534 0.000000 14 H 3.493259 4.362483 1.104731 0.000000 15 H 2.788904 3.762786 1.106006 1.773374 0.000000 16 C 2.948151 4.000185 1.543005 2.192558 2.195441 17 H 3.973585 4.983446 2.197479 2.333621 2.910784 18 H 3.303884 4.394356 2.191572 2.941275 2.324692 19 O 1.445575 2.037317 2.870543 3.886539 2.536858 20 O 2.389823 3.139788 3.462109 4.539109 3.483996 21 C 2.357460 3.049842 3.440630 4.524565 3.053372 22 H 3.084993 3.930930 3.334770 4.326186 2.705508 23 H 3.064387 3.450870 4.508997 5.590485 4.079722 16 17 18 19 20 16 C 0.000000 17 H 1.103067 0.000000 18 H 1.108140 1.771623 0.000000 19 O 3.407293 4.491175 3.346689 0.000000 20 O 2.858463 3.848740 2.466262 2.329008 0.000000 21 C 3.394075 4.457707 2.919719 1.438002 1.421993 22 H 3.282441 4.237784 2.565509 2.062698 2.056746 23 H 4.463489 5.522090 3.949257 2.079689 2.054709 21 22 23 21 C 0.000000 22 H 1.104020 0.000000 23 H 1.098944 1.844359 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 -2.031818 -0.645378 -0.688550 2 1 0 -2.817002 -1.268360 -1.086052 3 6 0 -2.016915 0.696270 -0.665650 4 1 0 -2.789895 1.348429 -1.041436 5 6 0 -0.788700 1.308193 -0.016134 6 1 0 -0.805451 2.414256 -0.014678 7 6 0 -0.818288 -1.297594 -0.051491 8 1 0 -0.842312 -2.403331 -0.080912 9 6 0 0.427059 0.780677 -0.829468 10 1 0 0.496246 1.245839 -1.829951 11 6 0 0.414774 -0.771160 -0.840404 12 1 0 0.482208 -1.218251 -1.848547 13 6 0 -0.741898 -0.786675 1.411073 14 1 0 -1.619392 -1.152452 1.973783 15 1 0 0.151179 -1.219056 1.899650 16 6 0 -0.685923 0.755209 1.429014 17 1 0 -1.495324 1.176665 2.048694 18 1 0 0.266373 1.102666 1.876654 19 8 0 1.626595 -1.174972 -0.163564 20 8 0 1.656678 1.153839 -0.159736 21 6 0 2.385917 -0.010954 0.205684 22 1 0 2.501486 -0.018818 1.303610 23 1 0 3.340458 -0.010046 -0.338860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129866 1.1785814 1.0698398 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 388.8588330329 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000888 -0.000139 0.000785 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112512441485 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 0.000376285 -0.000389849 0.000188978 2 1 0.000134131 -0.000012134 -0.000175391 3 6 0.000216941 0.000551885 0.000501154 4 1 0.000060050 -0.000312753 -0.000175239 5 6 -0.001258448 -0.000526974 -0.001065039 6 1 0.000301448 0.000165872 0.000095559 7 6 0.000148833 0.000812097 -0.001043689 8 1 -0.000681064 0.000227577 0.000438765 9 6 0.002106968 0.001465906 0.001254052 10 1 -0.000344973 -0.000040312 0.000003856 11 6 -0.000551205 -0.001472280 0.001898835 12 1 -0.000208686 0.000056918 -0.000525225 13 6 -0.000436593 -0.000631804 0.000615718 14 1 0.000575194 -0.000012135 -0.000372803 15 1 0.000256303 0.000536018 -0.000388688 16 6 0.001130582 0.000398293 0.000420813 17 1 -0.000639592 -0.000548525 -0.000187751 18 1 -0.000680213 0.000229006 0.000077287 19 8 0.000568027 0.000259163 -0.003032686 20 8 -0.002560897 0.008552708 -0.002955710 21 6 0.004079847 -0.008774623 0.006581750 22 1 -0.000776920 0.000123336 -0.000286854 23 1 -0.001816021 -0.000657388 -0.001867692 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774623 RMS 0.001974945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008534346 RMS 0.000828648 Search for a local minimum. Step number 30 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 28 29 30 DE= 3.41D-05 DEPred=-6.51D-05 R=-5.23D-01 Trust test=-5.23D-01 RLast= 1.19D-01 DXMaxT set to 1.48D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00101 0.00640 0.00956 0.01155 0.01441 Eigenvalues --- 0.01702 0.02142 0.03324 0.03479 0.04031 Eigenvalues --- 0.04265 0.04775 0.04945 0.05323 0.05434 Eigenvalues --- 0.05551 0.05628 0.06023 0.06921 0.07209 Eigenvalues --- 0.07575 0.08156 0.08586 0.08694 0.08968 Eigenvalues --- 0.09089 0.09300 0.09886 0.10486 0.10800 Eigenvalues --- 0.11501 0.11873 0.13033 0.15979 0.16001 Eigenvalues --- 0.16550 0.18425 0.19293 0.22410 0.23288 Eigenvalues --- 0.24185 0.24709 0.26961 0.29456 0.34019 Eigenvalues --- 0.35459 0.37117 0.37186 0.37230 0.37233 Eigenvalues --- 0.37240 0.37283 0.37485 0.37938 0.38505 Eigenvalues --- 0.39130 0.43008 0.45053 0.49524 0.53645 Eigenvalues --- 0.58131 0.72436 1.04763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.51285757D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.79649 -0.78023 3.83471 -0.41717 -0.84082 Iteration 1 RMS(Cart)= 0.03031756 RMS(Int)= 0.00134089 Iteration 2 RMS(Cart)= 0.00130476 RMS(Int)= 0.00080197 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00080197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03760 -0.00013 -0.00122 0.00053 -0.00069 2.03691 R2 2.53587 -0.00009 -0.00054 0.00012 0.00000 2.53587 R3 2.86833 -0.00050 0.00018 -0.00061 -0.00026 2.86807 R4 2.03883 -0.00030 -0.00125 0.00019 -0.00105 2.03777 R5 2.86892 -0.00044 -0.00105 -0.00067 -0.00155 2.86737 R6 2.09040 0.00029 0.00031 0.00059 0.00090 2.09130 R7 2.93842 -0.00047 -0.00447 0.00075 -0.00389 2.93453 R8 2.93048 0.00019 0.00222 -0.00004 0.00215 2.93263 R9 2.09077 0.00021 0.00105 0.00017 0.00121 2.09199 R10 2.93970 -0.00035 -0.00635 0.00112 -0.00526 2.93443 R11 2.93119 0.00010 -0.00111 0.00111 -0.00003 2.93115 R12 2.08909 0.00000 -0.00056 0.00037 -0.00019 2.08890 R13 2.93271 0.00147 0.00002 0.00262 0.00259 2.93530 R14 2.73831 -0.00094 0.00536 -0.00471 0.00067 2.73898 R15 2.08795 0.00053 -0.00015 0.00101 0.00087 2.08881 R16 2.73174 0.00068 0.01039 -0.00541 0.00511 2.73685 R17 2.08764 -0.00064 -0.00312 -0.00006 -0.00318 2.08446 R18 2.09005 -0.00034 0.00193 -0.00101 0.00093 2.09097 R19 2.91586 0.00000 -0.00434 0.00296 -0.00149 2.91437 R20 2.08450 -0.00038 -0.00315 0.00048 -0.00267 2.08182 R21 2.09408 -0.00071 -0.00038 -0.00082 -0.00120 2.09288 R22 2.71743 -0.00064 0.00031 0.00072 0.00089 2.71832 R23 2.68718 0.00853 0.00647 0.00298 0.00917 2.69635 R24 2.08630 -0.00061 -0.00928 0.00190 -0.00738 2.07891 R25 2.07670 0.00083 0.00939 -0.00196 0.00742 2.08413 A1 2.20437 -0.00014 0.00194 -0.00131 0.00069 2.20505 A2 2.08135 -0.00014 -0.00192 0.00047 -0.00139 2.07996 A3 1.99716 0.00029 0.00030 0.00056 0.00078 1.99794 A4 2.20240 -0.00005 0.00032 -0.00014 0.00024 2.20265 A5 2.00344 -0.00002 0.00017 -0.00076 -0.00067 2.00277 A6 2.07715 0.00007 -0.00027 0.00067 0.00047 2.07762 A7 1.97287 -0.00008 -0.00409 0.00147 -0.00247 1.97041 A8 1.84628 0.00025 0.00341 -0.00014 0.00301 1.84930 A9 1.88450 -0.00006 -0.00051 0.00041 -0.00013 1.88437 A10 1.93023 0.00001 0.00441 -0.00092 0.00357 1.93380 A11 1.93513 0.00006 0.00151 -0.00245 -0.00105 1.93409 A12 1.89089 -0.00019 -0.00483 0.00182 -0.00291 1.88798 A13 1.98332 -0.00024 -0.00881 0.00137 -0.00726 1.97606 A14 1.84987 0.00026 0.00077 0.00039 0.00097 1.85084 A15 1.86877 -0.00007 0.00176 0.00192 0.00363 1.87240 A16 1.91977 0.00009 0.00777 -0.00037 0.00743 1.92720 A17 1.93407 0.00013 0.00247 -0.00236 0.00006 1.93413 A18 1.90464 -0.00016 -0.00429 -0.00086 -0.00499 1.89965 A19 1.96012 0.00003 0.00271 -0.00181 0.00065 1.96077 A20 1.91424 -0.00003 0.00008 -0.00012 0.00013 1.91436 A21 1.91171 0.00037 -0.01167 0.00633 -0.00460 1.90711 A22 1.99859 -0.00028 0.00133 -0.00404 -0.00255 1.99604 A23 1.83052 -0.00011 0.00500 0.00028 0.00582 1.83634 A24 1.84157 0.00006 0.00186 0.00012 0.00054 1.84211 A25 1.91887 -0.00033 0.00142 -0.00140 -0.00008 1.91879 A26 1.95430 0.00020 0.00526 -0.00100 0.00404 1.95834 A27 1.90974 0.00012 -0.01156 0.00586 -0.00449 1.90525 A28 1.99388 -0.00027 -0.00030 -0.00272 -0.00260 1.99128 A29 1.84356 0.00067 -0.00005 0.00050 -0.00107 1.84249 A30 1.83694 -0.00034 0.00424 -0.00057 0.00380 1.84074 A31 1.90933 0.00014 0.00313 0.00034 0.00347 1.91280 A32 1.90448 0.00007 -0.00438 0.00141 -0.00302 1.90146 A33 1.91973 0.00004 0.00144 -0.00076 0.00058 1.92031 A34 1.86182 0.00013 -0.00634 0.00377 -0.00255 1.85928 A35 1.93238 -0.00036 0.00887 -0.00331 0.00562 1.93800 A36 1.93502 -0.00001 -0.00293 -0.00125 -0.00426 1.93077 A37 1.92100 0.00001 0.00046 -0.00067 -0.00024 1.92077 A38 1.91628 0.00023 0.00076 0.00004 0.00080 1.91707 A39 1.89821 -0.00003 -0.00394 0.00204 -0.00188 1.89633 A40 1.94090 -0.00045 0.00709 -0.00394 0.00326 1.94415 A41 1.92751 0.00010 -0.00078 -0.00061 -0.00149 1.92601 A42 1.85860 0.00014 -0.00394 0.00339 -0.00056 1.85804 A43 1.91427 0.00130 -0.00019 0.00212 -0.00340 1.91088 A44 1.92090 0.00000 -0.00024 0.00126 -0.00453 1.91638 A45 1.90316 -0.00197 0.00201 -0.00091 -0.00349 1.89967 A46 1.88060 0.00075 -0.00609 0.00652 0.00157 1.88217 A47 1.90931 -0.00196 -0.01363 0.00136 -0.01146 1.89785 A48 1.89133 0.00123 -0.00036 -0.00041 0.00040 1.89174 A49 1.89381 0.00054 0.00333 -0.00452 -0.00046 1.89335 A50 1.98435 0.00128 0.01495 -0.00201 0.01290 1.99725 D1 0.00095 -0.00004 -0.00050 -0.00007 -0.00060 0.00036 D2 3.12086 0.00003 0.01420 -0.01224 0.00183 3.12269 D3 -3.11384 -0.00008 -0.01655 0.01221 -0.00425 -3.11809 D4 0.00606 -0.00001 -0.00185 0.00005 -0.00182 0.00424 D5 0.02851 -0.00017 -0.01699 0.00982 -0.00723 0.02129 D6 2.13876 -0.00003 -0.01202 0.01044 -0.00166 2.13710 D7 -2.11291 -0.00012 -0.01575 0.01056 -0.00521 -2.11812 D8 -3.13783 -0.00013 -0.00213 -0.00156 -0.00382 3.14153 D9 -1.02758 0.00001 0.00284 -0.00094 0.00174 -1.02584 D10 1.00393 -0.00008 -0.00088 -0.00082 -0.00180 1.00212 D11 3.13965 0.00007 0.00316 0.00053 0.00384 -3.13970 D12 1.02504 -0.00007 -0.00214 0.00090 -0.00114 1.02390 D13 -0.99631 0.00005 0.00198 -0.00132 0.00078 -0.99553 D14 -0.02196 0.00013 0.01673 -0.01070 0.00608 -0.01588 D15 -2.13657 -0.00001 0.01144 -0.01033 0.00110 -2.13547 D16 2.12527 0.00011 0.01555 -0.01255 0.00302 2.12829 D17 1.26243 -0.00020 0.01036 -0.00853 0.00185 1.26428 D18 -0.98087 0.00018 0.00646 -0.00162 0.00464 -0.97623 D19 -2.99426 -0.00008 0.01075 -0.00527 0.00651 -2.98776 D20 -0.87957 -0.00027 0.01069 -0.00970 0.00087 -0.87870 D21 -3.12287 0.00011 0.00679 -0.00279 0.00367 -3.11921 D22 1.14692 -0.00015 0.01108 -0.00644 0.00553 1.15246 D23 -3.00376 -0.00023 0.00920 -0.00727 0.00183 -3.00193 D24 1.03612 0.00015 0.00529 -0.00036 0.00463 1.04075 D25 -0.97727 -0.00011 0.00959 -0.00401 0.00649 -0.97078 D26 0.91762 0.00000 0.00342 0.00371 0.00715 0.92477 D27 -1.22449 0.00040 -0.00629 0.00907 0.00269 -1.22180 D28 3.03137 0.00011 0.00025 0.00383 0.00399 3.03536 D29 3.08767 -0.00010 -0.00111 0.00424 0.00329 3.09096 D30 0.94557 0.00030 -0.01082 0.00960 -0.00117 0.94440 D31 -1.08176 0.00002 -0.00428 0.00436 0.00012 -1.08163 D32 -1.07434 -0.00017 0.00214 0.00275 0.00517 -1.06917 D33 3.06674 0.00023 -0.00757 0.00811 0.00071 3.06745 D34 1.03942 -0.00006 -0.00103 0.00287 0.00200 1.04142 D35 0.96529 -0.00026 0.00246 -0.00065 0.00202 0.96731 D36 -1.27091 0.00020 -0.00239 0.00487 0.00239 -1.26851 D37 2.98257 0.00043 -0.00342 0.00251 -0.00186 2.98070 D38 3.11615 -0.00034 -0.00325 0.00104 -0.00185 3.11429 D39 0.87995 0.00012 -0.00811 0.00656 -0.00148 0.87847 D40 -1.14976 0.00035 -0.00913 0.00419 -0.00574 -1.15550 D41 -1.04185 -0.00023 0.00204 -0.00267 -0.00031 -1.04216 D42 3.00514 0.00023 -0.00281 0.00284 0.00007 3.00520 D43 0.97542 0.00046 -0.00384 0.00048 -0.00419 0.97123 D44 1.14005 -0.00006 0.01948 -0.00040 0.01919 1.15924 D45 -3.11227 0.00021 0.01117 0.00510 0.01637 -3.09590 D46 -0.98603 0.00027 0.00557 0.00397 0.00955 -0.97649 D47 -1.03171 0.00021 0.02766 -0.00190 0.02574 -1.00597 D48 0.99916 0.00048 0.01935 0.00360 0.02292 1.02208 D49 3.12539 0.00054 0.01375 0.00247 0.01610 3.14149 D50 3.13497 0.00013 0.01923 0.00063 0.01973 -3.12849 D51 -1.11735 0.00040 0.01092 0.00613 0.01691 -1.10044 D52 1.00888 0.00046 0.00532 0.00500 0.01009 1.01897 D53 0.01307 -0.00001 -0.00664 0.00121 -0.00542 0.00765 D54 2.22726 -0.00023 0.00141 -0.00347 -0.00208 2.22518 D55 -2.04564 -0.00036 0.00635 -0.00526 0.00051 -2.04513 D56 -2.20885 0.00020 -0.01132 0.00699 -0.00438 -2.21323 D57 0.00534 -0.00002 -0.00327 0.00231 -0.00104 0.00430 D58 2.01563 -0.00015 0.00166 0.00052 0.00155 2.01717 D59 2.07065 0.00044 -0.01929 0.00866 -0.01046 2.06019 D60 -1.99835 0.00022 -0.01125 0.00398 -0.00712 -2.00547 D61 0.01194 0.00009 -0.00631 0.00219 -0.00453 0.00740 D62 2.07767 -0.00055 0.10111 -0.03454 0.06599 2.14366 D63 -2.09838 -0.00038 0.10100 -0.03323 0.06767 -2.03072 D64 0.01840 -0.00073 0.10586 -0.03765 0.06785 0.08625 D65 -2.10258 0.00043 -0.08878 0.03194 -0.05684 -2.15942 D66 -0.03776 0.00047 -0.09303 0.03354 -0.05979 -0.09755 D67 2.07772 0.00032 -0.09127 0.03038 -0.06143 2.01630 D68 0.04472 -0.00010 -0.00621 -0.00468 -0.01086 0.03386 D69 2.17227 -0.00011 -0.00015 -0.00773 -0.00782 2.16445 D70 -2.05140 -0.00014 -0.00109 -0.00639 -0.00742 -2.05882 D71 -2.06759 -0.00007 -0.01683 -0.00244 -0.01930 -2.08690 D72 0.05996 -0.00007 -0.01077 -0.00549 -0.01627 0.04369 D73 2.11947 -0.00011 -0.01171 -0.00415 -0.01587 2.10361 D74 2.15268 0.00000 -0.01276 -0.00423 -0.01700 2.13568 D75 -2.00296 0.00000 -0.00670 -0.00728 -0.01396 -2.01692 D76 0.05656 -0.00004 -0.00764 -0.00594 -0.01356 0.04300 D77 0.05065 -0.00104 0.16279 -0.05834 0.10429 0.15494 D78 2.09997 -0.00023 0.16016 -0.05569 0.10375 2.20372 D79 -2.01799 0.00060 0.16619 -0.05313 0.11345 -1.90454 D80 -0.04259 0.00111 -0.16774 0.05997 -0.10757 -0.15016 D81 -2.08511 0.00061 -0.16133 0.05292 -0.10775 -2.19286 D82 2.03573 -0.00206 -0.18151 0.05846 -0.12357 1.91216 Item Value Threshold Converged? Maximum Force 0.008534 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.163980 0.001800 NO RMS Displacement 0.030301 0.001200 NO Predicted change in Energy=-7.785252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.022396 -1.110552 -0.058415 2 1 0 -7.097772 -1.175950 -0.092029 3 6 0 -5.291360 0.012421 -0.131117 4 1 0 -5.673414 1.015583 -0.233681 5 6 0 -3.791998 -0.198063 -0.031359 6 1 0 -3.219511 0.747023 -0.092849 7 6 0 -5.209103 -2.380045 0.115971 8 1 0 -5.832300 -3.293188 0.173536 9 6 0 -3.415496 -1.147889 -1.200779 10 1 0 -3.462611 -0.643792 -2.183412 11 6 0 -4.256110 -2.450763 -1.107999 12 1 0 -4.791396 -2.709680 -2.039790 13 6 0 -4.359975 -2.210140 1.402837 14 1 0 -5.024670 -2.171988 2.282294 15 1 0 -3.719273 -3.103118 1.530992 16 6 0 -3.499682 -0.934047 1.303261 17 1 0 -3.685510 -0.256909 2.152137 18 1 0 -2.423094 -1.191676 1.337244 19 8 0 -3.298209 -3.517623 -0.903668 20 8 0 -2.035241 -1.564800 -1.052943 21 6 0 -1.963765 -2.988768 -0.997335 22 1 0 -1.423333 -3.273655 -0.082446 23 1 0 -1.503264 -3.352429 -1.931154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077887 0.000000 3 C 1.341926 2.162609 0.000000 4 H 2.161702 2.617571 1.078342 0.000000 5 C 2.409988 3.447911 1.517347 2.248021 0.000000 6 H 3.362727 4.328826 2.198560 2.472570 1.106666 7 C 1.517719 2.249485 2.406598 3.445016 2.605943 8 H 2.203143 2.480855 3.363402 4.330887 3.712763 9 C 2.846457 3.845682 2.451400 3.273238 1.552889 10 H 3.359460 4.227466 2.826102 3.382696 2.222274 11 C 2.453071 3.276032 2.844875 3.845613 2.539529 12 H 2.828148 3.386071 3.361968 4.232916 3.367612 13 C 2.471436 3.286291 2.856618 3.848195 2.535343 14 H 2.756996 3.305640 3.266086 4.112373 3.281593 15 H 3.435245 4.214550 3.865313 4.888398 3.299329 16 C 2.872178 3.866731 2.482610 3.299752 1.551880 17 H 3.328105 4.186222 2.804379 3.356059 2.186884 18 H 3.861272 4.888321 3.439896 4.231357 2.175831 19 O 3.732243 4.536394 4.126826 5.161438 3.467596 20 O 4.134348 5.167571 3.733591 4.534962 2.449040 21 C 4.569655 5.519413 4.564028 5.511760 3.473266 22 H 5.082418 6.049770 5.075657 6.040168 3.882325 23 H 5.381052 6.278373 5.376990 6.273046 4.335614 6 7 8 9 10 6 H 0.000000 7 C 3.712228 0.000000 8 H 4.818810 1.107031 0.000000 9 C 2.203771 2.543436 3.511694 0.000000 10 H 2.522681 3.369269 4.264965 1.105397 0.000000 11 C 3.511538 1.552836 2.199179 1.553294 2.247509 12 H 4.267341 2.220461 2.514513 2.244156 2.460527 13 C 3.504646 1.551099 2.202706 2.966350 4.014958 14 H 4.173790 2.184092 2.521154 3.971148 4.971714 15 H 4.208349 2.178235 2.518669 3.373095 4.462169 16 C 2.203091 2.534303 3.504702 2.514564 3.498930 17 H 2.502997 3.312856 4.212192 3.479770 4.358480 18 H 2.537321 3.265819 4.170522 2.725498 3.711576 19 O 4.341753 2.446480 2.762673 2.391165 3.150187 20 O 2.769260 3.479136 4.348475 1.449405 2.040491 21 C 4.043652 3.484568 4.053292 2.353242 3.025266 22 H 4.403658 3.894863 4.416435 3.120619 3.935593 23 H 4.809405 4.343903 4.813915 3.008334 3.352520 11 12 13 14 15 11 C 0.000000 12 H 1.105352 0.000000 13 C 2.524477 3.505331 0.000000 14 H 3.487476 4.361644 1.103050 0.000000 15 H 2.770927 3.748963 1.106495 1.770739 0.000000 16 C 2.947336 3.999674 1.542217 2.194674 2.192020 17 H 3.970777 4.981097 2.198059 2.340473 2.913394 18 H 3.305217 4.395174 2.189309 2.936379 2.317591 19 O 1.448280 2.042830 2.856015 3.865457 2.505330 20 O 2.391699 3.143407 3.442631 4.519864 3.446608 21 C 2.357232 3.026565 3.479785 4.559850 3.080150 22 H 3.123065 3.936129 3.458467 4.446941 2.811335 23 H 3.011436 3.352124 4.536641 5.616661 4.118168 16 17 18 19 20 16 C 0.000000 17 H 1.101653 0.000000 18 H 1.107505 1.769614 0.000000 19 O 3.403820 4.485555 3.346272 0.000000 20 O 2.845019 3.834907 2.450030 2.330426 0.000000 21 C 3.445818 4.510724 2.981742 1.438471 1.426845 22 H 3.421282 4.383099 2.711029 2.061331 2.058271 23 H 4.505074 5.569354 4.024595 2.074811 2.061522 21 22 23 21 C 0.000000 22 H 1.100113 0.000000 23 H 1.102873 1.852111 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 -2.028392 -0.653131 -0.695391 2 1 0 -2.807100 -1.281121 -1.096742 3 6 0 -2.018038 0.688659 -0.679340 4 1 0 -2.788743 1.336205 -1.066018 5 6 0 -0.797133 1.306717 -0.023798 6 1 0 -0.821107 2.413122 -0.025698 7 6 0 -0.817013 -1.299035 -0.048213 8 1 0 -0.846906 -2.405388 -0.072874 9 6 0 0.427585 0.780356 -0.820337 10 1 0 0.507038 1.241186 -1.821948 11 6 0 0.418135 -0.772888 -0.828520 12 1 0 0.496555 -1.219274 -1.836683 13 6 0 -0.744344 -0.781973 1.412360 14 1 0 -1.609920 -1.159972 1.982111 15 1 0 0.158317 -1.199963 1.896941 16 6 0 -0.703404 0.759644 1.425429 17 1 0 -1.518942 1.178100 2.036520 18 1 0 0.242470 1.116022 1.878070 19 8 0 1.624681 -1.172566 -0.134242 20 8 0 1.645051 1.157768 -0.130331 21 6 0 2.412092 -0.007551 0.168945 22 1 0 2.624167 -0.015660 1.248393 23 1 0 3.309389 -0.009671 -0.472290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0176804 1.1758526 1.0659856 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 388.7380141776 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001591 0.000416 -0.001431 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112447034648 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 0.000486568 -0.000040191 0.000050617 2 1 -0.000075093 0.000081334 -0.000069736 3 6 -0.000199518 0.000110056 0.000277418 4 1 -0.000056922 -0.000033371 -0.000060804 5 6 -0.000693675 0.000016260 0.000190814 6 1 0.000412717 -0.000106216 -0.000042550 7 6 -0.000820540 0.000618788 -0.000115906 8 1 -0.000042930 0.000048444 0.000170953 9 6 0.001960666 0.000872732 0.000315126 10 1 -0.000371860 -0.000070601 -0.000063410 11 6 0.000577930 -0.002193116 0.000635208 12 1 -0.000125625 0.000100416 -0.000171498 13 6 -0.000171974 -0.001174920 0.000542633 14 1 0.000103493 0.000472334 -0.000001267 15 1 0.000297657 0.000288697 -0.000363469 16 6 0.001006798 0.000761449 -0.000128315 17 1 -0.000946872 -0.000237184 0.000264323 18 1 -0.000141406 -0.000005085 -0.000001650 19 8 0.000034115 0.001546064 -0.001975839 20 8 -0.002083661 0.005432589 -0.001417838 21 6 0.002403036 -0.006749212 0.001300991 22 1 -0.000305808 0.000221345 0.000489896 23 1 -0.001247095 0.000039390 0.000174304 ------------------------------------------------------------------- Cartesian Forces: Max 0.006749212 RMS 0.001289300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005401828 RMS 0.000532158 Search for a local minimum. Step number 31 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 26 27 28 29 30 31 DE= 6.54D-05 DEPred=-7.79D-05 R=-8.40D-01 Trust test=-8.40D-01 RLast= 3.22D-01 DXMaxT set to 7.39D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00638 0.01100 0.01156 0.01436 Eigenvalues --- 0.01698 0.02165 0.03034 0.03456 0.04022 Eigenvalues --- 0.04271 0.04763 0.04928 0.05304 0.05411 Eigenvalues --- 0.05564 0.05626 0.06008 0.06917 0.07227 Eigenvalues --- 0.07628 0.08106 0.08577 0.08711 0.08971 Eigenvalues --- 0.08997 0.09356 0.09941 0.10331 0.10635 Eigenvalues --- 0.11387 0.11544 0.12892 0.15977 0.16000 Eigenvalues --- 0.16415 0.18262 0.19244 0.22434 0.23380 Eigenvalues --- 0.24188 0.24759 0.26771 0.29473 0.33715 Eigenvalues --- 0.34856 0.37004 0.37154 0.37222 0.37232 Eigenvalues --- 0.37237 0.37245 0.37452 0.37499 0.38010 Eigenvalues --- 0.39209 0.42347 0.44781 0.48136 0.53642 Eigenvalues --- 0.58147 0.71790 1.08560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.12995767D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.05846 -2.01462 -1.22400 3.64676 -3.46661 Iteration 1 RMS(Cart)= 0.02554211 RMS(Int)= 0.00227066 Iteration 2 RMS(Cart)= 0.00091555 RMS(Int)= 0.00214764 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00214764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.00007 -0.00051 0.00067 0.00016 2.03707 R2 2.53587 -0.00020 -0.00119 0.00061 0.00056 2.53643 R3 2.86807 -0.00014 0.00066 -0.00110 0.00006 2.86813 R4 2.03777 -0.00001 0.00002 0.00013 0.00015 2.03792 R5 2.86737 0.00004 0.00131 -0.00159 0.00018 2.86755 R6 2.09130 0.00013 -0.00083 0.00061 -0.00022 2.09108 R7 2.93453 0.00048 0.00106 0.00031 0.00097 2.93551 R8 2.93263 0.00001 -0.00077 0.00002 -0.00088 2.93175 R9 2.09199 -0.00001 -0.00041 0.00010 -0.00031 2.09168 R10 2.93443 0.00061 0.00118 0.00060 0.00161 2.93605 R11 2.93115 0.00028 -0.00155 0.00148 -0.00017 2.93099 R12 2.08890 0.00004 -0.00019 0.00065 0.00047 2.08936 R13 2.93530 0.00110 -0.00606 0.00347 -0.00265 2.93265 R14 2.73898 -0.00097 0.00497 -0.00752 -0.00254 2.73644 R15 2.08881 0.00018 -0.00117 0.00172 0.00055 2.08936 R16 2.73685 -0.00058 0.00361 -0.00747 -0.00347 2.73338 R17 2.08446 -0.00005 0.00129 -0.00128 0.00000 2.08447 R18 2.09097 -0.00010 0.00059 -0.00132 -0.00073 2.09025 R19 2.91437 0.00029 -0.00265 0.00443 0.00146 2.91583 R20 2.08182 0.00022 0.00051 -0.00088 -0.00037 2.08145 R21 2.09288 -0.00014 0.00090 -0.00109 -0.00019 2.09269 R22 2.71832 -0.00078 0.00116 -0.00012 0.00056 2.71888 R23 2.69635 0.00540 -0.00702 0.00371 -0.00406 2.69229 R24 2.07891 0.00020 -0.00036 0.00263 0.00226 2.08117 R25 2.08413 -0.00068 0.00020 -0.00102 -0.00081 2.08331 A1 2.20505 -0.00022 0.00141 -0.00180 -0.00033 2.20473 A2 2.07996 -0.00003 -0.00019 0.00068 0.00057 2.08054 A3 1.99794 0.00025 -0.00095 0.00075 -0.00035 1.99759 A4 2.20265 -0.00008 0.00005 -0.00022 -0.00008 2.20256 A5 2.00277 0.00003 0.00109 -0.00100 -0.00009 2.00268 A6 2.07762 0.00005 -0.00091 0.00091 0.00009 2.07771 A7 1.97041 0.00008 -0.00165 0.00179 0.00061 1.97101 A8 1.84930 0.00006 0.00023 -0.00084 -0.00131 1.84798 A9 1.88437 -0.00013 -0.00052 0.00128 0.00072 1.88509 A10 1.93380 -0.00009 -0.00004 -0.00074 -0.00056 1.93323 A11 1.93409 -0.00001 0.00360 -0.00358 -0.00031 1.93377 A12 1.88798 0.00009 -0.00180 0.00233 0.00088 1.88885 A13 1.97606 0.00001 -0.00034 0.00176 0.00192 1.97798 A14 1.85084 0.00014 0.00016 -0.00014 -0.00060 1.85024 A15 1.87240 -0.00016 -0.00337 0.00295 -0.00053 1.87188 A16 1.92720 -0.00009 -0.00172 -0.00006 -0.00165 1.92555 A17 1.93413 0.00005 0.00310 -0.00339 -0.00058 1.93355 A18 1.89965 0.00005 0.00201 -0.00098 0.00150 1.90115 A19 1.96077 0.00004 0.00282 -0.00416 -0.00189 1.95888 A20 1.91436 -0.00003 0.00015 -0.00014 0.00039 1.91476 A21 1.90711 0.00024 -0.00729 0.01056 0.00555 1.91267 A22 1.99604 -0.00018 0.00626 -0.00600 0.00077 1.99681 A23 1.83634 0.00003 -0.00651 -0.00027 -0.00557 1.83077 A24 1.84211 -0.00009 0.00363 0.00137 0.00106 1.84318 A25 1.91879 -0.00033 0.00182 -0.00166 0.00006 1.91885 A26 1.95834 0.00007 0.00048 -0.00269 -0.00272 1.95563 A27 1.90525 0.00020 -0.00684 0.00902 0.00513 1.91038 A28 1.99128 -0.00004 0.00359 -0.00372 0.00074 1.99202 A29 1.84249 0.00035 0.00405 0.00172 0.00185 1.84434 A30 1.84074 -0.00021 -0.00366 -0.00157 -0.00463 1.83611 A31 1.91280 0.00014 -0.00147 0.00065 -0.00094 1.91187 A32 1.90146 0.00007 -0.00034 0.00159 0.00115 1.90261 A33 1.92031 -0.00001 0.00065 -0.00115 -0.00048 1.91984 A34 1.85928 0.00024 -0.00447 0.00522 0.00084 1.86012 A35 1.93800 -0.00038 0.00178 -0.00456 -0.00268 1.93532 A36 1.93077 -0.00003 0.00388 -0.00145 0.00217 1.93294 A37 1.92077 0.00005 0.00067 -0.00096 -0.00017 1.92059 A38 1.91707 0.00022 -0.00048 0.00046 -0.00011 1.91696 A39 1.89633 -0.00001 -0.00136 0.00213 0.00073 1.89706 A40 1.94415 -0.00047 0.00301 -0.00526 -0.00205 1.94210 A41 1.92601 0.00000 0.00253 -0.00082 0.00141 1.92742 A42 1.85804 0.00024 -0.00456 0.00479 0.00027 1.85831 A43 1.91088 0.00124 0.01037 0.00557 0.00172 1.91260 A44 1.91638 0.00009 0.01307 0.00486 0.00285 1.91923 A45 1.89967 -0.00150 0.01330 0.00300 0.00399 1.90366 A46 1.88217 0.00048 -0.00965 0.01019 0.00339 1.88556 A47 1.89785 -0.00071 -0.00329 0.00184 0.00126 1.89911 A48 1.89174 0.00047 0.00108 -0.00151 0.00243 1.89417 A49 1.89335 0.00045 0.00089 -0.00765 -0.00425 1.88910 A50 1.99725 0.00069 -0.00074 -0.00541 -0.00633 1.99092 D1 0.00036 -0.00004 0.00004 0.00007 0.00009 0.00044 D2 3.12269 -0.00003 0.01501 -0.01922 -0.00448 3.11821 D3 -3.11809 -0.00002 -0.01426 0.01923 0.00518 -3.11292 D4 0.00424 -0.00002 0.00071 -0.00006 0.00061 0.00485 D5 0.02129 -0.00007 -0.00989 0.01540 0.00537 0.02665 D6 2.13710 -0.00008 -0.01205 0.01628 0.00406 2.14116 D7 -2.11812 -0.00003 -0.01125 0.01648 0.00524 -2.11288 D8 3.14153 -0.00009 0.00334 -0.00231 0.00066 -3.14100 D9 -1.02584 -0.00009 0.00118 -0.00144 -0.00065 -1.02649 D10 1.00212 -0.00004 0.00197 -0.00124 0.00053 1.00265 D11 -3.13970 0.00002 -0.00242 0.00124 -0.00083 -3.14052 D12 1.02390 0.00005 -0.00154 0.00166 0.00039 1.02429 D13 -0.99553 -0.00003 0.00066 -0.00121 -0.00031 -0.99584 D14 -0.01588 0.00002 0.01141 -0.01657 -0.00504 -0.02092 D15 -2.13547 0.00005 0.01228 -0.01615 -0.00382 -2.13929 D16 2.12829 -0.00003 0.01448 -0.01903 -0.00452 2.12376 D17 1.26428 -0.00016 0.01176 -0.01401 -0.00215 1.26213 D18 -0.97623 0.00007 0.00112 -0.00264 -0.00202 -0.97825 D19 -2.98776 0.00006 0.00082 -0.01013 -0.00664 -2.99440 D20 -0.87870 -0.00024 0.01375 -0.01522 -0.00173 -0.88042 D21 -3.11921 -0.00001 0.00311 -0.00386 -0.00159 -3.12080 D22 1.15246 -0.00003 0.00281 -0.01135 -0.00622 1.14624 D23 -3.00193 -0.00023 0.01045 -0.01185 -0.00156 -3.00349 D24 1.04075 0.00000 -0.00019 -0.00048 -0.00143 1.03932 D25 -0.97078 -0.00001 -0.00049 -0.00797 -0.00605 -0.97683 D26 0.92477 0.00002 -0.00637 0.00421 -0.00212 0.92265 D27 -1.22180 0.00043 -0.01025 0.01116 0.00064 -1.22115 D28 3.03536 0.00003 -0.00375 0.00395 -0.00003 3.03533 D29 3.09096 0.00002 -0.00649 0.00500 -0.00107 3.08988 D30 0.94440 0.00044 -0.01037 0.01194 0.00169 0.94609 D31 -1.08163 0.00004 -0.00387 0.00474 0.00101 -1.08062 D32 -1.06917 -0.00004 -0.00548 0.00338 -0.00139 -1.07057 D33 3.06745 0.00038 -0.00936 0.01032 0.00137 3.06882 D34 1.04142 -0.00002 -0.00286 0.00312 0.00069 1.04211 D35 0.96731 -0.00018 -0.00039 -0.00066 -0.00055 0.96677 D36 -1.26851 0.00009 -0.00701 0.00774 0.00053 -1.26798 D37 2.98070 0.00017 0.00152 0.00559 0.00463 2.98533 D38 3.11429 -0.00013 -0.00174 0.00135 0.00044 3.11474 D39 0.87847 0.00014 -0.00836 0.00975 0.00153 0.87999 D40 -1.15550 0.00022 0.00017 0.00760 0.00562 -1.14988 D41 -1.04216 -0.00009 0.00245 -0.00353 -0.00035 -1.04250 D42 3.00520 0.00017 -0.00417 0.00486 0.00074 3.00594 D43 0.97123 0.00026 0.00436 0.00271 0.00483 0.97606 D44 1.15924 -0.00020 -0.00665 -0.00077 -0.00714 1.15210 D45 -3.09590 0.00020 -0.01298 0.00675 -0.00600 -3.10189 D46 -0.97649 0.00019 -0.00811 0.00525 -0.00288 -0.97936 D47 -1.00597 -0.00014 -0.00595 -0.00278 -0.00880 -1.01477 D48 1.02208 0.00026 -0.01228 0.00474 -0.00766 1.01442 D49 3.14149 0.00025 -0.00741 0.00324 -0.00454 3.13695 D50 -3.12849 -0.00009 -0.00712 0.00010 -0.00736 -3.13586 D51 -1.10044 0.00031 -0.01345 0.00762 -0.00623 -1.10667 D52 1.01897 0.00030 -0.00858 0.00612 -0.00310 1.01587 D53 0.00765 0.00006 0.00025 0.00169 0.00193 0.00958 D54 2.22518 -0.00016 0.00526 -0.00628 -0.00110 2.22408 D55 -2.04513 -0.00021 0.00521 -0.00904 -0.00518 -2.05031 D56 -2.21323 0.00017 -0.00860 0.01221 0.00355 -2.20968 D57 0.00430 -0.00004 -0.00359 0.00423 0.00052 0.00482 D58 2.01717 -0.00010 -0.00363 0.00148 -0.00356 2.01362 D59 2.06019 0.00028 -0.00627 0.01478 0.00925 2.06943 D60 -2.00547 0.00007 -0.00126 0.00681 0.00621 -1.99926 D61 0.00740 0.00001 -0.00130 0.00405 0.00213 0.00954 D62 2.14366 -0.00034 -0.00053 -0.05515 -0.05683 2.08683 D63 -2.03072 -0.00015 -0.00469 -0.05467 -0.05934 -2.09005 D64 0.08625 -0.00038 0.00102 -0.06101 -0.06066 0.02558 D65 -2.15942 0.00020 0.00258 0.05009 0.05295 -2.10647 D66 -0.09755 0.00011 0.00335 0.05360 0.05663 -0.04092 D67 2.01630 0.00013 0.00770 0.04940 0.05610 2.07240 D68 0.03386 -0.00010 0.00896 -0.00566 0.00336 0.03722 D69 2.16445 -0.00011 0.01081 -0.00929 0.00172 2.16617 D70 -2.05882 -0.00011 0.00867 -0.00716 0.00166 -2.05716 D71 -2.08690 -0.00001 0.00945 -0.00267 0.00662 -2.08027 D72 0.04369 -0.00002 0.01130 -0.00630 0.00498 0.04867 D73 2.10361 -0.00002 0.00916 -0.00418 0.00493 2.10853 D74 2.13568 -0.00004 0.01131 -0.00535 0.00588 2.14156 D75 -2.01692 -0.00005 0.01316 -0.00899 0.00424 -2.01267 D76 0.04300 -0.00005 0.01102 -0.00686 0.00419 0.04718 D77 0.15494 -0.00055 -0.00260 -0.09385 -0.09653 0.05841 D78 2.20372 -0.00054 0.00056 -0.08840 -0.08958 2.11414 D79 -1.90454 0.00017 -0.00839 -0.08743 -0.09441 -1.99895 D80 -0.15016 0.00060 0.00125 0.09682 0.09813 -0.05203 D81 -2.19286 0.00059 0.00494 0.08387 0.09052 -2.10234 D82 1.91216 -0.00084 0.00482 0.09638 0.09946 2.01161 Item Value Threshold Converged? Maximum Force 0.005402 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.138028 0.001800 NO RMS Displacement 0.025526 0.001200 NO Predicted change in Energy=-1.505730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.021448 -1.110875 -0.051386 2 1 0 -7.097325 -1.174352 -0.073277 3 6 0 -5.289662 0.011995 -0.123580 4 1 0 -5.671667 1.016449 -0.213796 5 6 0 -3.789725 -0.200675 -0.036438 6 1 0 -3.216106 0.743589 -0.097924 7 6 0 -5.207734 -2.381768 0.110685 8 1 0 -5.829219 -3.295920 0.167592 9 6 0 -3.424999 -1.144414 -1.215163 10 1 0 -3.482337 -0.633002 -2.193743 11 6 0 -4.264107 -2.446556 -1.121923 12 1 0 -4.809762 -2.700130 -2.049502 13 6 0 -4.350225 -2.218533 1.392742 14 1 0 -5.010425 -2.177323 2.275445 15 1 0 -3.713216 -3.114273 1.516645 16 6 0 -3.487002 -0.943623 1.291448 17 1 0 -3.665843 -0.271024 2.145163 18 1 0 -2.410585 -1.202607 1.315835 19 8 0 -3.307163 -3.515912 -0.940440 20 8 0 -2.043667 -1.561558 -1.093534 21 6 0 -1.972592 -2.979262 -0.971769 22 1 0 -1.484024 -3.224336 -0.015671 23 1 0 -1.450653 -3.375938 -1.858113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077970 0.000000 3 C 1.342222 2.162774 0.000000 4 H 2.161997 2.617604 1.078421 0.000000 5 C 2.410245 3.448133 1.517444 2.248233 0.000000 6 H 3.363205 4.329314 2.198982 2.473390 1.106550 7 C 1.517750 2.249944 2.406594 3.445054 2.605679 8 H 2.204388 2.483378 3.364255 4.332067 3.712372 9 C 2.845531 3.845878 2.450674 3.274076 1.553403 10 H 3.356358 4.225822 2.822769 3.381426 2.221567 11 C 2.453231 3.278000 2.844807 3.846858 2.539153 12 H 2.826019 3.386208 3.360819 4.233869 3.367518 13 C 2.470911 3.284217 2.856052 3.846074 2.535443 14 H 2.752021 3.298120 3.259817 4.102894 3.277506 15 H 3.435151 4.212284 3.866403 4.888028 3.302571 16 C 2.873081 3.866541 2.482961 3.298545 1.551417 17 H 3.328521 4.184799 2.804297 3.353447 2.186247 18 H 3.862129 4.888350 3.440387 4.230678 2.175899 19 O 3.733894 4.538745 4.128401 5.163447 3.469997 20 O 4.136657 5.170136 3.735421 4.536788 2.453197 21 C 4.553154 5.507075 4.546427 5.497579 3.449255 22 H 5.005618 5.976195 4.996836 5.963209 3.802528 23 H 5.411741 6.318032 5.405987 6.309818 4.344198 6 7 8 9 10 6 H 0.000000 7 C 3.711867 0.000000 8 H 4.818349 1.106868 0.000000 9 C 2.203727 2.543042 3.510166 0.000000 10 H 2.521575 3.368318 4.263202 1.105644 0.000000 11 C 3.510542 1.553690 2.198601 1.551892 2.246984 12 H 4.267036 2.219492 2.511925 2.243645 2.460869 13 C 3.504637 1.551012 2.202085 2.968324 4.016219 14 H 4.169434 2.183326 2.522841 3.970493 4.969267 15 H 4.211538 2.178731 2.516030 3.380265 4.469562 16 C 2.202367 2.534439 3.504616 2.515405 3.499009 17 H 2.502627 3.312366 4.212004 3.480317 4.357844 18 H 2.536781 3.266015 4.169830 2.727338 3.713521 19 O 4.342980 2.450167 2.763494 2.390264 3.148432 20 O 2.771202 3.483419 4.350730 1.448062 2.035300 21 C 4.021138 3.463359 4.033856 2.352742 3.045896 22 H 4.330278 3.819935 4.349647 3.087434 3.930937 23 H 4.815142 4.356627 4.825114 3.048136 3.429881 11 12 13 14 15 11 C 0.000000 12 H 1.105641 0.000000 13 C 2.526451 3.506017 0.000000 14 H 3.488780 4.361050 1.103053 0.000000 15 H 2.776935 3.753842 1.106111 1.770990 0.000000 16 C 2.947382 3.999620 1.542988 2.193418 2.193994 17 H 3.970480 4.980393 2.197114 2.336418 2.912275 18 H 3.305392 4.395920 2.190942 2.937702 2.321991 19 O 1.446444 2.037971 2.866166 3.877478 2.522589 20 O 2.390477 3.140303 3.454475 4.531097 3.465740 21 C 2.357406 3.047779 3.438425 4.518400 3.039770 22 H 3.091537 3.933421 3.348190 4.333700 2.707287 23 H 3.053073 3.431758 4.507235 5.585244 4.071443 16 17 18 19 20 16 C 0.000000 17 H 1.101454 0.000000 18 H 1.107403 1.769550 0.000000 19 O 3.410328 4.492092 3.353507 0.000000 20 O 2.855381 3.845269 2.463439 2.332243 0.000000 21 C 3.399914 4.462837 2.929415 1.438769 1.424697 22 H 3.304866 4.260468 2.592067 2.064958 2.059083 23 H 4.470191 5.529356 3.964691 2.075656 2.056264 21 22 23 21 C 0.000000 22 H 1.101310 0.000000 23 H 1.102442 1.848970 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 -2.031174 -0.650117 -0.686515 2 1 0 -2.815448 -1.276125 -1.080275 3 6 0 -2.019061 0.691920 -0.667772 4 1 0 -2.793560 1.341138 -1.044150 5 6 0 -0.792663 1.307056 -0.019550 6 1 0 -0.814219 2.413396 -0.019392 7 6 0 -0.816209 -1.298357 -0.048384 8 1 0 -0.845085 -2.404539 -0.074532 9 6 0 0.424804 0.780021 -0.827676 10 1 0 0.493929 1.242658 -1.829492 11 6 0 0.414395 -0.771807 -0.837251 12 1 0 0.482418 -1.218125 -1.846515 13 6 0 -0.734752 -0.784305 1.412695 14 1 0 -1.601422 -1.157458 1.983979 15 1 0 0.166560 -1.207936 1.894001 16 6 0 -0.688758 0.757925 1.427707 17 1 0 -1.499473 1.175934 2.045130 18 1 0 0.260662 1.112064 1.874393 19 8 0 1.628220 -1.174878 -0.161702 20 8 0 1.652038 1.157240 -0.157986 21 6 0 2.388247 -0.008396 0.201247 22 1 0 2.521700 -0.014946 1.294422 23 1 0 3.332906 -0.008599 -0.367081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133260 1.1789803 1.0695638 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 388.8742788439 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000659 -0.000991 0.000507 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112616875567 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 0.000651982 0.000152486 0.000396528 2 1 -0.000009105 0.000036780 -0.000251048 3 6 -0.000297992 -0.000078195 0.000690118 4 1 -0.000031888 -0.000101743 -0.000244508 5 6 -0.000855314 -0.000071428 -0.000125156 6 1 0.000387895 -0.000026084 -0.000062102 7 6 -0.000607255 0.000704456 -0.000364127 8 1 -0.000215736 0.000096506 0.000190063 9 6 0.001885858 0.001635366 0.000316913 10 1 -0.000351715 -0.000022092 -0.000134638 11 6 -0.000378256 -0.002212763 0.000823761 12 1 -0.000116204 0.000062286 -0.000249107 13 6 -0.000018979 -0.000723410 0.000354726 14 1 0.000078143 0.000288742 0.000101728 15 1 0.000300208 0.000350162 -0.000322648 16 6 0.000827177 0.000280229 -0.000122736 17 1 -0.000859808 -0.000098709 0.000384897 18 1 -0.000269201 0.000067069 0.000098883 19 8 0.000820486 0.001353872 -0.002384083 20 8 -0.002180096 0.006462329 -0.002137091 21 6 0.003570698 -0.008104345 0.002962622 22 1 -0.000609445 0.000110037 0.000354139 23 1 -0.001721454 -0.000161548 -0.000277132 ------------------------------------------------------------------- Cartesian Forces: Max 0.008104345 RMS 0.001562526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006917478 RMS 0.000675058 Search for a local minimum. Step number 32 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 28 29 30 31 32 DE= -1.70D-04 DEPred=-1.51D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.2425D+00 8.2168D-01 Trust test= 1.13D+00 RLast= 2.74D-01 DXMaxT set to 8.22D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00645 0.01042 0.01380 0.01501 Eigenvalues --- 0.01705 0.02142 0.03026 0.03452 0.04021 Eigenvalues --- 0.04225 0.04773 0.04937 0.05309 0.05491 Eigenvalues --- 0.05559 0.05658 0.05999 0.06922 0.07103 Eigenvalues --- 0.07835 0.08112 0.08566 0.08701 0.08885 Eigenvalues --- 0.08989 0.09637 0.09928 0.10452 0.10617 Eigenvalues --- 0.11442 0.12046 0.12850 0.15973 0.15997 Eigenvalues --- 0.16442 0.18816 0.20772 0.22820 0.23561 Eigenvalues --- 0.24285 0.24722 0.27652 0.29554 0.33290 Eigenvalues --- 0.35171 0.37128 0.37192 0.37229 0.37235 Eigenvalues --- 0.37240 0.37299 0.37445 0.37803 0.37992 Eigenvalues --- 0.40414 0.43273 0.45017 0.48933 0.55975 Eigenvalues --- 0.58834 0.76342 1.77202 Eigenvalue 1 is 3.12D-05 Eigenvector: D80 D77 D82 D79 D81 1 0.36076 -0.35686 0.35540 -0.34307 0.33146 D78 D64 D63 D66 D67 1 -0.32875 -0.22120 -0.21616 0.21107 0.20793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.15846664D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07482164 RMS(Int)= 0.46442006 Iteration 2 RMS(Cart)= 0.07103362 RMS(Int)= 0.41233507 Iteration 3 RMS(Cart)= 0.07350055 RMS(Int)= 0.36225031 Iteration 4 RMS(Cart)= 0.07404617 RMS(Int)= 0.31581375 Iteration 5 RMS(Cart)= 0.07079417 RMS(Int)= 0.27479840 Iteration 6 RMS(Cart)= 0.06731073 RMS(Int)= 0.24012173 Iteration 7 RMS(Cart)= 0.06608188 RMS(Int)= 0.21241790 Iteration 8 RMS(Cart)= 0.06258374 RMS(Int)= 0.19223084 Iteration 9 RMS(Cart)= 0.05721584 RMS(Int)= 0.17916125 Iteration 10 RMS(Cart)= 0.05069404 RMS(Int)= 0.17171909 Iteration 11 RMS(Cart)= 0.04399760 RMS(Int)= 0.16780098 Iteration 12 RMS(Cart)= 0.03822842 RMS(Int)= 0.16594241 Iteration 13 RMS(Cart)= 0.03112960 RMS(Int)= 0.16530735 Iteration 14 RMS(Cart)= 0.02380411 RMS(Int)= 0.16534798 Iteration 15 RMS(Cart)= 0.02003157 RMS(Int)= 0.16581786 Iteration 16 RMS(Cart)= 0.01748814 RMS(Int)= 0.16664043 Iteration 17 RMS(Cart)= 0.01550319 RMS(Int)= 0.16775800 Iteration 18 RMS(Cart)= 0.01384490 RMS(Int)= 0.16911265 Iteration 19 RMS(Cart)= 0.00891556 RMS(Int)= 0.17037889 Iteration 20 RMS(Cart)= 0.00537210 RMS(Int)= 0.17141802 Iteration 21 RMS(Cart)= 0.00437277 RMS(Int)= 0.17236339 Iteration 22 RMS(Cart)= 0.00389172 RMS(Int)= 0.17326126 Iteration 23 RMS(Cart)= 0.00352837 RMS(Int)= 0.17412130 Iteration 24 RMS(Cart)= 0.00320871 RMS(Int)= 0.17494415 Iteration 25 RMS(Cart)= 0.00292026 RMS(Int)= 0.17572912 Iteration 26 RMS(Cart)= 0.00266071 RMS(Int)= 0.17647596 Iteration 27 RMS(Cart)= 0.00242829 RMS(Int)= 0.17718500 Iteration 28 RMS(Cart)= 0.00222057 RMS(Int)= 0.17785706 Iteration 29 RMS(Cart)= 0.00203488 RMS(Int)= 0.17849327 Iteration 30 RMS(Cart)= 0.00186862 RMS(Int)= 0.17909500 Iteration 31 RMS(Cart)= 0.00171937 RMS(Int)= 0.17966369 Iteration 32 RMS(Cart)= 0.00158506 RMS(Int)= 0.18020088 Iteration 33 RMS(Cart)= 0.00143183 RMS(Int)= 0.18069453 Iteration 34 RMS(Cart)= 0.00128459 RMS(Int)= 0.18112618 Iteration 35 RMS(Cart)= 0.00112947 RMS(Int)= 0.18150677 Iteration 36 RMS(Cart)= 0.00086876 RMS(Int)= 0.18181143 Iteration 37 RMS(Cart)= 0.00067725 RMS(Int)= 0.18205274 Iteration 38 RMS(Cart)= 0.00052943 RMS(Int)= 0.18224380 Iteration 39 RMS(Cart)= 0.00041563 RMS(Int)= 0.18239520 Iteration 40 RMS(Cart)= 0.00032731 RMS(Int)= 0.18251525 Iteration 41 RMS(Cart)= 0.00025831 RMS(Int)= 0.18261048 Iteration 42 RMS(Cart)= 0.00020416 RMS(Int)= 0.18268603 Iteration 43 RMS(Cart)= 0.00016153 RMS(Int)= 0.18274599 Iteration 44 RMS(Cart)= 0.00012790 RMS(Int)= 0.18279357 Iteration 45 RMS(Cart)= 0.00010132 RMS(Int)= 0.18283133 Iteration 46 RMS(Cart)= 0.00008030 RMS(Int)= 0.18286130 Iteration 47 RMS(Cart)= 0.00006366 RMS(Int)= 0.18288508 Iteration 48 RMS(Cart)= 0.00005048 RMS(Int)= 0.18290396 Iteration 49 RMS(Cart)= 0.00004004 RMS(Int)= 0.18291894 Iteration 50 RMS(Cart)= 0.00003176 RMS(Int)= 0.18293082 Iteration 51 RMS(Cart)= 0.00002519 RMS(Int)= 0.18294026 Iteration 52 RMS(Cart)= 0.00001999 RMS(Int)= 0.18294775 Iteration 53 RMS(Cart)= 0.00001586 RMS(Int)= 0.18295369 Iteration 54 RMS(Cart)= 0.00001258 RMS(Int)= 0.18295841 Iteration 55 RMS(Cart)= 0.00000998 RMS(Int)= 0.18296215 Iteration 56 RMS(Cart)= 0.00000792 RMS(Int)= 0.18296512 Iteration 57 RMS(Cart)= 0.00000629 RMS(Int)= 0.18296748 Iteration 58 RMS(Cart)= 0.00000499 RMS(Int)= 0.18296935 Iteration 59 RMS(Cart)= 0.00000396 RMS(Int)= 0.18297083 Iteration 60 RMS(Cart)= 0.00000314 RMS(Int)= 0.18297201 Iteration 61 RMS(Cart)= 0.00000249 RMS(Int)= 0.18297294 Iteration 62 RMS(Cart)= 0.00000198 RMS(Int)= 0.18297369 Iteration 63 RMS(Cart)= 0.00000157 RMS(Int)= 0.18297427 Iteration 64 RMS(Cart)= 0.00000125 RMS(Int)= 0.18297474 Iteration 65 RMS(Cart)= 0.00000099 RMS(Int)= 0.18297511 Iteration 1 RMS(Cart)= 0.06635509 RMS(Int)= 0.41258104 Iteration 2 RMS(Cart)= 0.07127967 RMS(Int)= 0.36047864 Iteration 3 RMS(Cart)= 0.07369133 RMS(Int)= 0.31033137 Iteration 4 RMS(Cart)= 0.07431135 RMS(Int)= 0.26386266 Iteration 5 RMS(Cart)= 0.07147333 RMS(Int)= 0.22303098 Iteration 6 RMS(Cart)= 0.06724713 RMS(Int)= 0.18911997 Iteration 7 RMS(Cart)= 0.06613892 RMS(Int)= 0.16312238 Iteration 8 RMS(Cart)= 0.06271945 RMS(Int)= 0.14582929 Iteration 9 RMS(Cart)= 0.05737597 RMS(Int)= 0.13660349 Iteration 10 RMS(Cart)= 0.05020656 RMS(Int)= 0.13325043 Iteration 11 RMS(Cart)= 0.03176573 RMS(Int)= 0.13263921 Iteration 12 RMS(Cart)= 0.02326189 RMS(Int)= 0.13262725 Iteration 13 RMS(Cart)= 0.01885294 RMS(Int)= 0.13286686 Iteration 14 RMS(Cart)= 0.01620905 RMS(Int)= 0.13333730 Iteration 15 RMS(Cart)= 0.01436265 RMS(Int)= 0.13403186 Iteration 16 RMS(Cart)= 0.01289976 RMS(Int)= 0.13492596 Iteration 17 RMS(Cart)= 0.00747435 RMS(Int)= 0.13569377 Iteration 18 RMS(Cart)= 0.00542144 RMS(Int)= 0.13639789 Iteration 19 RMS(Cart)= 0.00459313 RMS(Int)= 0.13708442 Iteration 20 RMS(Cart)= 0.00409292 RMS(Int)= 0.13775905 Iteration 21 RMS(Cart)= 0.00369677 RMS(Int)= 0.13841697 Iteration 22 RMS(Cart)= 0.00334942 RMS(Int)= 0.13905278 Iteration 23 RMS(Cart)= 0.00303740 RMS(Int)= 0.13966261 Iteration 24 RMS(Cart)= 0.00275660 RMS(Int)= 0.14024417 Iteration 25 RMS(Cart)= 0.00240599 RMS(Int)= 0.14076126 Iteration 26 RMS(Cart)= 0.00192597 RMS(Int)= 0.14116993 Iteration 27 RMS(Cart)= 0.00146341 RMS(Int)= 0.14148759 Iteration 28 RMS(Cart)= 0.00111589 RMS(Int)= 0.14173513 Iteration 29 RMS(Cart)= 0.00085718 RMS(Int)= 0.14192857 Iteration 30 RMS(Cart)= 0.00066220 RMS(Int)= 0.14207999 Iteration 31 RMS(Cart)= 0.00051358 RMS(Int)= 0.14219862 Iteration 32 RMS(Cart)= 0.00039622 RMS(Int)= 0.14229091 Iteration 33 RMS(Cart)= 0.00026576 RMS(Int)= 0.14235326 Iteration 34 RMS(Cart)= 0.00019330 RMS(Int)= 0.14239842 Iteration 35 RMS(Cart)= 0.00014243 RMS(Int)= 0.14243163 Iteration 36 RMS(Cart)= 0.00010572 RMS(Int)= 0.14245624 Iteration 37 RMS(Cart)= 0.00007875 RMS(Int)= 0.14247455 Iteration 38 RMS(Cart)= 0.00005876 RMS(Int)= 0.14248819 Iteration 39 RMS(Cart)= 0.00004387 RMS(Int)= 0.14249837 Iteration 40 RMS(Cart)= 0.00003278 RMS(Int)= 0.14250597 Iteration 41 RMS(Cart)= 0.00002449 RMS(Int)= 0.14251164 Iteration 42 RMS(Cart)= 0.00001830 RMS(Int)= 0.14251587 Iteration 43 RMS(Cart)= 0.00001367 RMS(Int)= 0.14251904 Iteration 44 RMS(Cart)= 0.00001021 RMS(Int)= 0.14252140 Iteration 45 RMS(Cart)= 0.00000763 RMS(Int)= 0.14252317 Iteration 46 RMS(Cart)= 0.00000570 RMS(Int)= 0.14252448 Iteration 47 RMS(Cart)= 0.00000426 RMS(Int)= 0.14252547 Iteration 48 RMS(Cart)= 0.00000318 RMS(Int)= 0.14252620 Iteration 49 RMS(Cart)= 0.00000238 RMS(Int)= 0.14252675 Iteration 50 RMS(Cart)= 0.00000178 RMS(Int)= 0.14252716 Iteration 51 RMS(Cart)= 0.00000133 RMS(Int)= 0.14252747 Iteration 52 RMS(Cart)= 0.00000099 RMS(Int)= 0.14252770 ITry= 2 IFail=0 DXMaxC= 4.35D+00 DCOld= 4.59D+00 DXMaxT= 8.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05856763 RMS(Int)= 0.36075510 Iteration 2 RMS(Cart)= 0.07127104 RMS(Int)= 0.30862948 Iteration 3 RMS(Cart)= 0.07385557 RMS(Int)= 0.25844743 Iteration 4 RMS(Cart)= 0.07456476 RMS(Int)= 0.21203224 Iteration 5 RMS(Cart)= 0.07214051 RMS(Int)= 0.17165044 Iteration 6 RMS(Cart)= 0.06716742 RMS(Int)= 0.13927601 Iteration 7 RMS(Cart)= 0.06617837 RMS(Int)= 0.11681590 Iteration 8 RMS(Cart)= 0.06283735 RMS(Int)= 0.10558770 Iteration 9 RMS(Cart)= 0.04696188 RMS(Int)= 0.10337657 Iteration 10 RMS(Cart)= 0.03140060 RMS(Int)= 0.10363568 Iteration 11 RMS(Cart)= 0.02491354 RMS(Int)= 0.10442544 Iteration 12 RMS(Cart)= 0.01970232 RMS(Int)= 0.10545722 Iteration 13 RMS(Cart)= 0.01009609 RMS(Int)= 0.10610812 Iteration 14 RMS(Cart)= 0.00535993 RMS(Int)= 0.10647068 Iteration 15 RMS(Cart)= 0.00305513 RMS(Int)= 0.10669160 Iteration 16 RMS(Cart)= 0.00180295 RMS(Int)= 0.10682536 Iteration 17 RMS(Cart)= 0.00111348 RMS(Int)= 0.10690898 Iteration 18 RMS(Cart)= 0.00070787 RMS(Int)= 0.10696169 Iteration 19 RMS(Cart)= 0.00046159 RMS(Int)= 0.10699533 Iteration 20 RMS(Cart)= 0.00030999 RMS(Int)= 0.10701763 Iteration 21 RMS(Cart)= 0.00021598 RMS(Int)= 0.10703304 Iteration 22 RMS(Cart)= 0.00015249 RMS(Int)= 0.10704389 Iteration 23 RMS(Cart)= 0.00010826 RMS(Int)= 0.10705160 Iteration 24 RMS(Cart)= 0.00007704 RMS(Int)= 0.10705709 Iteration 25 RMS(Cart)= 0.00005488 RMS(Int)= 0.10706102 Iteration 26 RMS(Cart)= 0.00003912 RMS(Int)= 0.10706382 Iteration 27 RMS(Cart)= 0.00002789 RMS(Int)= 0.10706582 Iteration 28 RMS(Cart)= 0.00001988 RMS(Int)= 0.10706725 Iteration 29 RMS(Cart)= 0.00001418 RMS(Int)= 0.10706827 Iteration 30 RMS(Cart)= 0.00001011 RMS(Int)= 0.10706900 Iteration 31 RMS(Cart)= 0.00000721 RMS(Int)= 0.10706952 Iteration 32 RMS(Cart)= 0.00000514 RMS(Int)= 0.10706989 Iteration 33 RMS(Cart)= 0.00000366 RMS(Int)= 0.10707015 Iteration 34 RMS(Cart)= 0.00000261 RMS(Int)= 0.10707034 Iteration 35 RMS(Cart)= 0.00000186 RMS(Int)= 0.10707047 Iteration 36 RMS(Cart)= 0.00000133 RMS(Int)= 0.10707057 Iteration 37 RMS(Cart)= 0.00000095 RMS(Int)= 0.10707064 ITry= 3 IFail=0 DXMaxC= 3.85D+00 DCOld= 4.35D+00 DXMaxT= 8.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05213645 RMS(Int)= 0.30894489 Iteration 2 RMS(Cart)= 0.07130915 RMS(Int)= 0.25680132 Iteration 3 RMS(Cart)= 0.07401166 RMS(Int)= 0.20662924 Iteration 4 RMS(Cart)= 0.07480728 RMS(Int)= 0.16044185 Iteration 5 RMS(Cart)= 0.07279628 RMS(Int)= 0.12115228 Iteration 6 RMS(Cart)= 0.06707212 RMS(Int)= 0.09248239 Iteration 7 RMS(Cart)= 0.06543203 RMS(Int)= 0.07887876 Iteration 8 RMS(Cart)= 0.04448999 RMS(Int)= 0.07703998 Iteration 9 RMS(Cart)= 0.02753806 RMS(Int)= 0.07766160 Iteration 10 RMS(Cart)= 0.01207550 RMS(Int)= 0.07820345 Iteration 11 RMS(Cart)= 0.00684894 RMS(Int)= 0.07865658 Iteration 12 RMS(Cart)= 0.00381960 RMS(Int)= 0.07895251 Iteration 13 RMS(Cart)= 0.00210685 RMS(Int)= 0.07912904 Iteration 14 RMS(Cart)= 0.00115353 RMS(Int)= 0.07922970 Iteration 15 RMS(Cart)= 0.00062877 RMS(Int)= 0.07928577 Iteration 16 RMS(Cart)= 0.00034185 RMS(Int)= 0.07931661 Iteration 17 RMS(Cart)= 0.00018559 RMS(Int)= 0.07933346 Iteration 18 RMS(Cart)= 0.00010067 RMS(Int)= 0.07934263 Iteration 19 RMS(Cart)= 0.00005458 RMS(Int)= 0.07934761 Iteration 20 RMS(Cart)= 0.00002959 RMS(Int)= 0.07935031 Iteration 21 RMS(Cart)= 0.00001604 RMS(Int)= 0.07935178 Iteration 22 RMS(Cart)= 0.00000869 RMS(Int)= 0.07935257 Iteration 23 RMS(Cart)= 0.00000471 RMS(Int)= 0.07935300 Iteration 24 RMS(Cart)= 0.00000255 RMS(Int)= 0.07935324 Iteration 25 RMS(Cart)= 0.00000138 RMS(Int)= 0.07935336 Iteration 26 RMS(Cart)= 0.00000075 RMS(Int)= 0.07935343 ITry= 4 IFail=0 DXMaxC= 3.38D+00 DCOld= 3.85D+00 DXMaxT= 8.22D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04759558 RMS(Int)= 0.25720455 Iteration 2 RMS(Cart)= 0.07134417 RMS(Int)= 0.20505673 Iteration 3 RMS(Cart)= 0.07415520 RMS(Int)= 0.15498518 Iteration 4 RMS(Cart)= 0.07503857 RMS(Int)= 0.10946477 Iteration 5 RMS(Cart)= 0.07323168 RMS(Int)= 0.07339449 Iteration 6 RMS(Cart)= 0.06291140 RMS(Int)= 0.05628226 Iteration 7 RMS(Cart)= 0.03434425 RMS(Int)= 0.05466898 Iteration 8 RMS(Cart)= 0.01018113 RMS(Int)= 0.05481180 Iteration 9 RMS(Cart)= 0.00607856 RMS(Int)= 0.05507647 Iteration 10 RMS(Cart)= 0.00368931 RMS(Int)= 0.05529785 Iteration 11 RMS(Cart)= 0.00222166 RMS(Int)= 0.05545344 Iteration 12 RMS(Cart)= 0.00133078 RMS(Int)= 0.05555466 Iteration 13 RMS(Cart)= 0.00079444 RMS(Int)= 0.05561794 Iteration 14 RMS(Cart)= 0.00047326 RMS(Int)= 0.05565665 Iteration 15 RMS(Cart)= 0.00028157 RMS(Int)= 0.05568004 Iteration 16 RMS(Cart)= 0.00016739 RMS(Int)= 0.05569407 Iteration 17 RMS(Cart)= 0.00009946 RMS(Int)= 0.05570245 Iteration 18 RMS(Cart)= 0.00005908 RMS(Int)= 0.05570744 Iteration 19 RMS(Cart)= 0.00003509 RMS(Int)= 0.05571042 Iteration 20 RMS(Cart)= 0.00002084 RMS(Int)= 0.05571218 Iteration 21 RMS(Cart)= 0.00001238 RMS(Int)= 0.05571323 Iteration 22 RMS(Cart)= 0.00000735 RMS(Int)= 0.05571386 Iteration 23 RMS(Cart)= 0.00000436 RMS(Int)= 0.05571423 Iteration 24 RMS(Cart)= 0.00000259 RMS(Int)= 0.05571445 Iteration 25 RMS(Cart)= 0.00000154 RMS(Int)= 0.05571458 Iteration 26 RMS(Cart)= 0.00000091 RMS(Int)= 0.05571466 ITry= 5 IFail=0 DXMaxC= 2.84D+00 DCOld= 3.38D+00 DXMaxT= 8.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03707 0.00001 0.00000 0.00226 0.00135 2.03842 R2 2.53643 -0.00044 0.00000 0.01497 0.02696 2.56339 R3 2.86813 -0.00025 0.00000 0.00098 0.00820 2.87633 R4 2.03792 -0.00006 0.00000 0.00086 0.00051 2.03843 R5 2.86755 -0.00004 0.00000 0.00026 0.00720 2.87475 R6 2.09108 0.00018 0.00000 -0.00233 -0.00140 2.08968 R7 2.93551 0.00047 0.00000 0.01178 0.00724 2.94275 R8 2.93175 0.00017 0.00000 -0.01842 -0.01910 2.91265 R9 2.09168 0.00005 0.00000 -0.00403 -0.00242 2.08926 R10 2.93605 0.00052 0.00000 0.02552 0.01786 2.95391 R11 2.93099 0.00030 0.00000 -0.00564 -0.01035 2.92064 R12 2.08936 0.00013 0.00000 0.01275 0.00765 2.09701 R13 2.93265 0.00144 0.00000 -0.05695 -0.03899 2.89366 R14 2.73644 -0.00047 0.00000 -0.06023 -0.04047 2.69597 R15 2.08936 0.00025 0.00000 0.01686 0.01012 2.09948 R16 2.73338 0.00021 0.00000 -0.07940 -0.04713 2.68626 R17 2.08447 0.00005 0.00000 -0.00446 -0.00268 2.08179 R18 2.09025 -0.00015 0.00000 -0.01762 -0.01057 2.07968 R19 2.91583 0.00003 0.00000 0.03296 -0.00219 2.91363 R20 2.08145 0.00038 0.00000 -0.01092 -0.00655 2.07490 R21 2.09269 -0.00028 0.00000 -0.01143 -0.00686 2.08583 R22 2.71888 -0.00095 0.00000 0.03263 0.02307 2.74195 R23 2.69229 0.00692 0.00000 -0.07771 -0.03676 2.65553 R24 2.08117 0.00001 0.00000 0.03558 0.02135 2.10252 R25 2.08331 -0.00053 0.00000 -0.00500 -0.00300 2.08031 A1 2.20473 -0.00022 0.00000 -0.00699 -0.00340 2.20133 A2 2.08054 -0.00009 0.00000 0.01015 0.00787 2.08841 A3 1.99759 0.00031 0.00000 -0.00633 -0.00975 1.98784 A4 2.20256 -0.00010 0.00000 -0.00097 0.00063 2.20319 A5 2.00268 0.00005 0.00000 -0.00503 -0.00921 1.99347 A6 2.07771 0.00004 0.00000 0.00351 0.00416 2.08187 A7 1.97101 0.00010 0.00000 0.00984 0.01693 1.98794 A8 1.84798 0.00013 0.00000 -0.02520 -0.03014 1.81784 A9 1.88509 -0.00027 0.00000 0.01447 0.01001 1.89510 A10 1.93323 -0.00015 0.00000 -0.00675 -0.00408 1.92915 A11 1.93377 0.00003 0.00000 -0.00992 -0.01922 1.91455 A12 1.88885 0.00018 0.00000 0.01811 0.02769 1.91655 A13 1.97798 -0.00001 0.00000 0.02865 0.02810 2.00608 A14 1.85024 0.00020 0.00000 -0.01362 -0.02280 1.82743 A15 1.87188 -0.00029 0.00000 -0.00156 -0.00001 1.87187 A16 1.92555 -0.00014 0.00000 -0.02245 -0.01395 1.91160 A17 1.93355 0.00010 0.00000 -0.01424 -0.02178 1.91177 A18 1.90115 0.00015 0.00000 0.02443 0.03237 1.93352 A19 1.95888 0.00005 0.00000 -0.04454 -0.05293 1.90595 A20 1.91476 -0.00013 0.00000 0.01225 0.00840 1.92315 A21 1.91267 0.00047 0.00000 0.13661 0.12205 2.03472 A22 1.99681 -0.00015 0.00000 0.01680 0.04691 2.04372 A23 1.83077 -0.00001 0.00000 -0.13116 -0.05101 1.77977 A24 1.84318 -0.00020 0.00000 0.01711 -0.06756 1.77562 A25 1.91885 -0.00038 0.00000 -0.00147 -0.00343 1.91542 A26 1.95563 0.00011 0.00000 -0.05724 -0.05977 1.89586 A27 1.91038 0.00032 0.00000 0.13165 0.12514 2.03552 A28 1.99202 -0.00007 0.00000 0.01363 0.04742 2.03944 A29 1.84434 0.00033 0.00000 0.03605 -0.05650 1.78783 A30 1.83611 -0.00025 0.00000 -0.11272 -0.04463 1.79148 A31 1.91187 0.00010 0.00000 -0.01525 -0.01059 1.90127 A32 1.90261 0.00010 0.00000 0.02252 0.01236 1.91498 A33 1.91984 0.00003 0.00000 -0.00997 -0.00304 1.91680 A34 1.86012 0.00019 0.00000 0.01433 0.00937 1.86949 A35 1.93532 -0.00034 0.00000 -0.05551 -0.02870 1.90662 A36 1.93294 -0.00007 0.00000 0.04533 0.02054 1.95349 A37 1.92059 0.00004 0.00000 -0.00495 0.00091 1.92150 A38 1.91696 0.00020 0.00000 -0.00368 -0.00409 1.91287 A39 1.89706 0.00002 0.00000 0.01863 0.01015 1.90722 A40 1.94210 -0.00042 0.00000 -0.04865 -0.02476 1.91734 A41 1.92742 0.00000 0.00000 0.03592 0.01466 1.94209 A42 1.85831 0.00018 0.00000 0.00453 0.00351 1.86182 A43 1.91260 0.00166 0.00000 0.00765 -0.37042 1.54218 A44 1.91923 0.00025 0.00000 0.03343 -0.37613 1.54310 A45 1.90366 -0.00200 0.00000 0.05245 -0.22293 1.68073 A46 1.88556 0.00047 0.00000 0.09943 0.09195 1.97751 A47 1.89911 -0.00116 0.00000 -0.01147 0.07860 1.97771 A48 1.89417 0.00088 0.00000 0.08270 0.08552 1.97969 A49 1.88910 0.00069 0.00000 -0.10085 0.02743 1.91653 A50 1.99092 0.00096 0.00000 -0.11516 -0.06961 1.92132 D1 0.00044 -0.00004 0.00000 -0.00046 -0.00031 0.00014 D2 3.11821 0.00007 0.00000 -0.12492 -0.08158 3.03663 D3 -3.11292 -0.00012 0.00000 0.13330 0.08629 -3.02662 D4 0.00485 -0.00002 0.00000 0.00884 0.00502 0.00987 D5 0.02665 -0.00015 0.00000 0.13042 0.07438 0.10103 D6 2.14116 -0.00019 0.00000 0.11041 0.05789 2.19905 D7 -2.11288 -0.00006 0.00000 0.13109 0.08386 -2.02903 D8 -3.14100 -0.00008 0.00000 0.00668 -0.00627 3.13592 D9 -1.02649 -0.00012 0.00000 -0.01334 -0.02276 -1.04925 D10 1.00265 0.00001 0.00000 0.00735 0.00321 1.00586 D11 -3.14052 0.00002 0.00000 -0.01217 0.00270 -3.13782 D12 1.02429 0.00006 0.00000 0.00721 0.01810 1.04240 D13 -0.99584 -0.00008 0.00000 -0.00795 -0.00327 -0.99911 D14 -0.02092 0.00011 0.00000 -0.12710 -0.07247 -0.09339 D15 -2.13929 0.00016 0.00000 -0.10772 -0.05707 -2.19636 D16 2.12376 0.00001 0.00000 -0.12288 -0.07844 2.04532 D17 1.26213 -0.00013 0.00000 -0.03802 -0.01029 1.25183 D18 -0.97825 0.00013 0.00000 -0.03551 -0.03778 -1.01603 D19 -2.99440 0.00018 0.00000 -0.14045 -0.03282 -3.02722 D20 -0.88042 -0.00025 0.00000 -0.03010 -0.00973 -0.89016 D21 -3.12080 0.00001 0.00000 -0.02759 -0.03722 3.12517 D22 1.14624 0.00006 0.00000 -0.13252 -0.03226 1.11398 D23 -3.00349 -0.00030 0.00000 -0.02538 -0.00131 -3.00480 D24 1.03932 -0.00004 0.00000 -0.02287 -0.02880 1.01052 D25 -0.97683 0.00001 0.00000 -0.12781 -0.02384 -1.00067 D26 0.92265 0.00006 0.00000 -0.02202 -0.00899 0.91366 D27 -1.22115 0.00042 0.00000 0.04478 0.02398 -1.19718 D28 3.03533 0.00008 0.00000 0.03081 0.01626 3.05159 D29 3.08988 0.00001 0.00000 -0.00632 0.00635 3.09624 D30 0.94609 0.00038 0.00000 0.06048 0.03932 0.98540 D31 -1.08062 0.00004 0.00000 0.04651 0.03160 -1.04902 D32 -1.07057 -0.00005 0.00000 -0.00907 0.00702 -1.06354 D33 3.06882 0.00032 0.00000 0.05772 0.03998 3.10881 D34 1.04211 -0.00002 0.00000 0.04376 0.03227 1.07438 D35 0.96677 -0.00022 0.00000 -0.00376 0.01468 0.98144 D36 -1.26798 0.00010 0.00000 0.02380 0.00044 -1.26754 D37 2.98533 0.00014 0.00000 0.11418 0.01794 3.00327 D38 3.11474 -0.00019 0.00000 0.00940 0.02660 3.14134 D39 0.87999 0.00013 0.00000 0.03696 0.01236 0.89235 D40 -1.14988 0.00018 0.00000 0.12735 0.02986 -1.12002 D41 -1.04250 -0.00006 0.00000 -0.00663 0.01141 -1.03109 D42 3.00594 0.00026 0.00000 0.02093 -0.00283 3.00310 D43 0.97606 0.00030 0.00000 0.11132 0.01467 0.99073 D44 1.15210 -0.00016 0.00000 -0.12156 -0.07022 1.08188 D45 -3.10189 0.00017 0.00000 -0.10016 -0.05797 3.12332 D46 -0.97936 0.00017 0.00000 -0.03600 -0.02627 -1.00563 D47 -1.01477 -0.00002 0.00000 -0.14711 -0.09124 -1.10602 D48 1.01442 0.00032 0.00000 -0.12571 -0.07899 0.93542 D49 3.13695 0.00032 0.00000 -0.06155 -0.04729 3.08966 D50 -3.13586 0.00000 0.00000 -0.12616 -0.08081 3.06652 D51 -1.10667 0.00033 0.00000 -0.10476 -0.06856 -1.17523 D52 1.01587 0.00033 0.00000 -0.04060 -0.03686 0.97900 D53 0.00958 0.00004 0.00000 0.02870 0.01689 0.02647 D54 2.22408 -0.00018 0.00000 -0.03907 -0.02995 2.19413 D55 -2.05031 -0.00032 0.00000 -0.14612 -0.09659 -2.14690 D56 -2.20968 0.00020 0.00000 0.06541 0.04443 -2.16525 D57 0.00482 -0.00003 0.00000 -0.00236 -0.00241 0.00241 D58 2.01362 -0.00017 0.00000 -0.10941 -0.06905 1.94456 D59 2.06943 0.00042 0.00000 0.20519 0.12623 2.19566 D60 -1.99926 0.00020 0.00000 0.13742 0.07938 -1.91988 D61 0.00954 0.00006 0.00000 0.03037 0.01274 0.02228 D62 2.08683 -0.00050 0.00000 -1.35393 -0.73826 1.34858 D63 -2.09005 -0.00020 0.00000 -1.41046 -0.77074 -2.86080 D64 0.02558 -0.00048 0.00000 -1.44701 -0.76918 -0.74360 D65 -2.10647 0.00037 0.00000 1.29634 0.69820 -1.40827 D66 -0.04092 0.00027 0.00000 1.38160 0.72423 0.68330 D67 2.07240 0.00022 0.00000 1.35937 0.73265 2.80505 D68 0.03722 -0.00011 0.00000 0.04039 0.02473 0.06195 D69 2.16617 -0.00012 0.00000 -0.00042 0.00394 2.17011 D70 -2.05716 -0.00015 0.00000 -0.00244 0.00188 -2.05528 D71 -2.08027 -0.00003 0.00000 0.10276 0.05798 -2.02230 D72 0.04867 -0.00004 0.00000 0.06195 0.03719 0.08586 D73 2.10853 -0.00008 0.00000 0.05993 0.03513 2.14366 D74 2.14156 -0.00001 0.00000 0.09131 0.05187 2.19343 D75 -2.01267 -0.00002 0.00000 0.05050 0.03108 -1.98160 D76 0.04718 -0.00006 0.00000 0.04848 0.02901 0.07620 D77 0.05841 -0.00067 0.00000 -2.33546 -1.33559 -1.27718 D78 2.11414 -0.00046 0.00000 -2.15206 -1.31636 0.79778 D79 -1.99895 0.00029 0.00000 -2.23759 -1.28118 3.00306 D80 -0.05203 0.00073 0.00000 2.36057 1.34296 1.29093 D81 -2.10234 0.00079 0.00000 2.16577 1.32001 -0.78233 D82 2.01161 -0.00138 0.00000 2.31877 1.33146 -2.94011 Item Value Threshold Converged? Maximum Force 0.006917 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 2.836313 0.001800 NO RMS Displacement 0.408459 0.001200 NO Predicted change in Energy=-4.131129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.916821 -1.174914 0.006960 2 1 0 -6.986574 -1.219738 0.138041 3 6 0 -5.166618 -0.047128 -0.066235 4 1 0 -5.531049 0.966223 -0.003886 5 6 0 -3.666652 -0.297114 -0.108907 6 1 0 -3.060051 0.625782 -0.164728 7 6 0 -5.098970 -2.458050 0.044921 8 1 0 -5.693358 -3.387972 0.110311 9 6 0 -3.461225 -1.163822 -1.386246 10 1 0 -3.614000 -0.531184 -2.285048 11 6 0 -4.286287 -2.450222 -1.290332 12 1 0 -4.981491 -2.664279 -2.130082 13 6 0 -4.152864 -2.362638 1.263307 14 1 0 -4.758001 -2.292504 2.181181 15 1 0 -3.552860 -3.281976 1.340433 16 6 0 -3.267818 -1.106072 1.140951 17 1 0 -3.382051 -0.480840 2.036279 18 1 0 -2.198992 -1.373835 1.075911 19 8 0 -3.297183 -3.460139 -1.440071 20 8 0 -2.148163 -1.676903 -1.605176 21 6 0 -2.408193 -2.651598 -0.626875 22 1 0 -2.896153 -2.243148 0.285790 23 1 0 -1.474111 -3.167975 -0.357200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078686 0.000000 3 C 1.356489 2.174622 0.000000 4 H 2.175639 2.630042 1.078693 0.000000 5 C 2.418102 3.454576 1.521253 2.254556 0.000000 6 H 3.381289 4.349160 2.213624 2.499520 1.105811 7 C 1.522090 2.259454 2.414430 3.451770 2.597083 8 H 2.226712 2.524761 3.386719 4.358716 3.702566 9 C 2.823313 3.841180 2.428539 3.276001 1.557235 10 H 3.312200 4.209480 2.751011 3.334817 2.189327 11 C 2.442953 3.293310 2.836945 3.857003 2.532901 12 H 2.767670 3.354316 3.338145 4.243026 3.378967 13 C 2.469947 3.256125 2.856039 3.819226 2.527006 14 H 2.705385 3.208081 3.203054 3.998928 3.227557 15 H 3.436011 4.181980 3.879068 4.875205 3.320081 16 C 2.882341 3.853296 2.486785 3.275252 1.541307 17 H 3.320381 4.140273 2.791657 3.297645 2.171767 18 H 3.873561 4.881013 3.445497 4.212415 2.171900 19 O 3.765455 4.595807 4.126846 5.161925 3.451555 20 O 4.129619 5.163141 3.759731 4.581939 2.539380 21 C 3.859120 4.857663 3.834904 4.819645 2.719487 22 H 3.216101 4.219093 3.178275 4.162530 2.129907 23 H 4.882886 5.867550 4.843445 5.803032 3.620875 6 7 8 9 10 6 H 0.000000 7 C 3.702859 0.000000 8 H 4.808344 1.105589 0.000000 9 C 2.203572 2.530905 3.488402 0.000000 10 H 2.478142 3.368487 4.268807 1.109691 0.000000 11 C 3.497491 1.563143 2.195684 1.531259 2.263656 12 H 4.287080 2.187914 2.459644 2.261830 2.538532 13 C 3.487718 1.545537 2.180328 2.989257 4.029320 14 H 4.111291 2.169625 2.522587 3.960062 4.935401 15 H 4.216509 2.178913 2.471065 3.453948 4.551341 16 C 2.178826 2.526310 3.486048 2.535245 3.491104 17 H 2.484497 3.289784 4.183648 3.490904 4.327840 18 H 2.505809 3.263179 4.147255 2.774808 3.742773 19 O 4.286897 2.540831 2.854917 2.302798 3.064822 20 O 2.865099 3.469910 4.294073 1.426644 1.980802 21 C 3.373384 2.780117 3.446447 1.974588 2.949519 22 H 2.908709 2.226344 3.027503 2.068806 3.171014 23 H 4.116412 3.715549 4.250766 3.004029 3.904919 11 12 13 14 15 11 C 0.000000 12 H 1.110994 0.000000 13 C 2.558622 3.506094 0.000000 14 H 3.506963 4.333030 1.101636 0.000000 15 H 2.854935 3.803552 1.100517 1.771518 0.000000 16 C 2.958911 4.008034 1.541828 2.170332 2.203543 17 H 3.970195 4.968317 2.175500 2.279553 2.891322 18 H 3.333844 4.436884 2.197832 2.934979 2.354556 19 O 1.421506 1.986555 3.040551 4.075638 2.797913 20 O 2.295370 3.046011 3.566125 4.639689 3.636763 21 C 2.001990 2.980210 2.588467 3.679093 2.361766 22 H 2.111756 3.219072 1.596603 2.657333 1.619476 23 H 3.048646 3.962138 3.232697 4.241906 2.686290 16 17 18 19 20 16 C 0.000000 17 H 1.097987 0.000000 18 H 1.103774 1.766175 0.000000 19 O 3.493447 4.579130 3.448021 0.000000 20 O 3.020048 4.026567 2.698640 2.127777 0.000000 21 C 2.500563 3.571132 2.139141 1.450975 1.405247 22 H 1.470502 2.531015 1.366026 2.149532 2.110894 23 H 3.116615 4.073042 2.407945 2.140458 2.057932 21 22 23 21 C 0.000000 22 H 1.112607 0.000000 23 H 1.100854 1.814096 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 -1.929143 -0.647776 -0.736592 2 1 0 -2.741749 -1.265327 -1.085682 3 6 0 -1.901102 0.708406 -0.729772 4 1 0 -2.686348 1.364095 -1.071882 5 6 0 -0.679885 1.303873 -0.045478 6 1 0 -0.664221 2.409557 -0.039598 7 6 0 -0.736669 -1.292589 -0.044507 8 1 0 -0.744894 -2.398108 -0.035066 9 6 0 0.523647 0.744918 -0.860376 10 1 0 0.553210 1.239393 -1.853369 11 6 0 0.507528 -0.786166 -0.843835 12 1 0 0.528952 -1.298907 -1.829201 13 6 0 -0.708230 -0.763532 1.407379 14 1 0 -1.633616 -1.072932 1.918783 15 1 0 0.131427 -1.220404 1.952705 16 6 0 -0.621345 0.775834 1.401372 17 1 0 -1.452152 1.198518 1.981608 18 1 0 0.309603 1.126267 1.879754 19 8 0 1.783724 -1.099886 -0.302002 20 8 0 1.825858 1.026923 -0.350439 21 6 0 1.626091 0.019045 0.608203 22 1 0 0.623225 0.057845 1.088462 23 1 0 2.414552 0.071630 1.374652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0009180 1.2848761 1.2022380 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 397.9495795529 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999533 0.007817 0.029274 0.003895 Ang= 3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.613337370722E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0016 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 0.011551134 0.011256466 0.006630276 2 1 0.000840986 -0.000188626 -0.003727557 3 6 -0.006572297 -0.013967589 0.008878469 4 1 -0.000106339 -0.001087777 -0.003611979 5 6 -0.008141333 0.017993988 -0.008176412 6 1 -0.001033250 0.002108936 -0.000962147 7 6 -0.012861190 -0.001251636 -0.006100533 8 1 -0.003298712 0.001003065 -0.000224268 9 6 -0.023652604 0.073041646 -0.052242634 10 1 -0.007409196 -0.000409616 -0.001680507 11 6 -0.077014811 -0.015413022 -0.036738059 12 1 -0.001486788 0.006035462 -0.001939090 13 6 -0.049163980 -0.004344971 0.037471552 14 1 -0.001626329 -0.001803169 0.003261340 15 1 -0.001669194 -0.007643117 0.007743037 16 6 -0.022981601 0.064274228 0.051564336 17 1 0.000155217 0.003237477 0.004223412 18 1 0.014567345 0.013637365 0.017085512 19 8 -0.007423703 -0.019590565 0.036235838 20 8 0.020211630 0.039117995 0.015101314 21 6 0.121079762 -0.101933532 -0.028026440 22 1 0.058625065 -0.058604041 -0.036628719 23 1 -0.002589813 -0.005468969 -0.008136743 ------------------------------------------------------------------- Cartesian Forces: Max 0.121079762 RMS 0.031313613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150887007 RMS 0.039328195 Search for a local minimum. Step number 33 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 28 29 30 31 33 32 DE= 1.74D-01 DEPred=-4.13D-02 R=-4.21D+00 Trust test=-4.21D+00 RLast= 3.79D+00 DXMaxT set to 4.11D-01 ITU= -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79418. Iteration 1 RMS(Cart)= 0.07989636 RMS(Int)= 0.18107589 Iteration 2 RMS(Cart)= 0.09480450 RMS(Int)= 0.12781994 Iteration 3 RMS(Cart)= 0.08139797 RMS(Int)= 0.07601590 Iteration 4 RMS(Cart)= 0.07246120 RMS(Int)= 0.02963655 Iteration 5 RMS(Cart)= 0.04096024 RMS(Int)= 0.00924532 Iteration 6 RMS(Cart)= 0.00252669 RMS(Int)= 0.00888152 Iteration 7 RMS(Cart)= 0.00000926 RMS(Int)= 0.00888152 Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.00888152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03842 -0.00128 -0.00107 0.00000 -0.00107 2.03735 R2 2.56339 -0.02935 -0.02141 0.00000 -0.02585 2.53754 R3 2.87633 -0.00872 -0.00651 0.00000 -0.00844 2.86790 R4 2.03843 -0.00119 -0.00041 0.00000 -0.00041 2.03803 R5 2.87475 -0.00835 -0.00572 0.00000 -0.00748 2.86727 R6 2.08968 0.00124 0.00111 0.00000 0.00111 2.09079 R7 2.94275 0.08321 -0.00575 0.00000 -0.00499 2.93776 R8 2.91265 0.03065 0.01517 0.00000 0.01621 2.92886 R9 2.08926 0.00092 0.00192 0.00000 0.00192 2.09118 R10 2.95391 0.06957 -0.01419 0.00000 -0.01389 2.94002 R11 2.92064 0.03224 0.00822 0.00000 0.00914 2.92979 R12 2.09701 0.00215 -0.00607 0.00000 -0.00607 2.09094 R13 2.89366 0.09157 0.03097 0.00000 0.03050 2.92416 R14 2.69597 0.12680 0.03214 0.00000 0.03225 2.72822 R15 2.09948 0.00123 -0.00803 0.00000 -0.00803 2.09144 R16 2.68626 0.12114 0.03743 0.00000 0.03622 2.72248 R17 2.08179 0.00350 0.00213 0.00000 0.00213 2.08392 R18 2.07968 0.00602 0.00840 0.00000 0.00840 2.08807 R19 2.91363 0.06217 0.00174 0.00000 0.00463 2.91826 R20 2.07490 0.00527 0.00520 0.00000 0.00520 2.08010 R21 2.08583 0.00979 0.00545 0.00000 0.00545 2.09128 R22 2.74195 -0.01926 -0.01832 0.00000 -0.01694 2.72500 R23 2.65553 0.02449 0.02919 0.00000 0.03111 2.68664 R24 2.10252 -0.07727 -0.01695 0.00000 -0.01695 2.08557 R25 2.08031 -0.00163 0.00238 0.00000 0.00238 2.08270 A1 2.20133 -0.00732 0.00270 0.00000 0.00262 2.20395 A2 2.08841 -0.00649 -0.00625 0.00000 -0.00640 2.08201 A3 1.98784 0.01404 0.00774 0.00000 0.00854 1.99638 A4 2.20319 -0.00649 -0.00050 0.00000 -0.00068 2.20251 A5 1.99347 0.01264 0.00731 0.00000 0.00822 2.00169 A6 2.08187 -0.00617 -0.00330 0.00000 -0.00354 2.07833 A7 1.98794 0.00908 -0.01344 0.00000 -0.01570 1.97224 A8 1.81784 -0.02724 0.02394 0.00000 0.02698 1.84482 A9 1.89510 -0.03314 -0.00795 0.00000 -0.00796 1.88714 A10 1.92915 -0.01425 0.00324 0.00000 0.00283 1.93198 A11 1.91455 -0.01001 0.01527 0.00000 0.01741 1.93196 A12 1.91655 0.07884 -0.02199 0.00000 -0.02459 1.89196 A13 2.00608 0.00774 -0.02231 0.00000 -0.02454 1.98154 A14 1.82743 -0.02165 0.01811 0.00000 0.02103 1.84846 A15 1.87187 -0.03761 0.00001 0.00000 0.00009 1.87195 A16 1.91160 -0.02030 0.01108 0.00000 0.01080 1.92240 A17 1.91177 -0.00310 0.01730 0.00000 0.01940 1.93117 A18 1.93352 0.07911 -0.02571 0.00000 -0.02847 1.90506 A19 1.90595 -0.03169 0.04203 0.00000 0.04565 1.95160 A20 1.92315 -0.01633 -0.00667 0.00000 -0.00732 1.91584 A21 2.03472 0.09584 -0.09693 0.00000 -0.10688 1.92783 A22 2.04372 0.02434 -0.03726 0.00000 -0.04212 2.00160 A23 1.77977 -0.02333 0.04051 0.00000 0.03526 1.81503 A24 1.77562 -0.03979 0.05365 0.00000 0.07036 1.84598 A25 1.91542 -0.02333 0.00272 0.00000 0.00289 1.91831 A26 1.89586 -0.02413 0.04747 0.00000 0.05092 1.94677 A27 2.03552 0.09321 -0.09938 0.00000 -0.11017 1.92535 A28 2.03944 0.02336 -0.03766 0.00000 -0.04292 1.99652 A29 1.78783 -0.02864 0.04487 0.00000 0.06113 1.84896 A30 1.79148 -0.03212 0.03544 0.00000 0.03109 1.82257 A31 1.90127 -0.00261 0.00841 0.00000 0.00873 1.91001 A32 1.91498 0.00485 -0.00982 0.00000 -0.00951 1.90546 A33 1.91680 -0.00372 0.00241 0.00000 0.00157 1.91838 A34 1.86949 -0.00362 -0.00744 0.00000 -0.00762 1.86187 A35 1.90662 0.00567 0.02279 0.00000 0.02206 1.92869 A36 1.95349 -0.00058 -0.01632 0.00000 -0.01504 1.93844 A37 1.92150 -0.01436 -0.00072 0.00000 -0.00169 1.91981 A38 1.91287 0.00300 0.00325 0.00000 0.00367 1.91655 A39 1.90722 0.00625 -0.00806 0.00000 -0.00782 1.89940 A40 1.91734 0.01339 0.01967 0.00000 0.01891 1.93625 A41 1.94209 0.00115 -0.01165 0.00000 -0.01029 1.93180 A42 1.86182 -0.00908 -0.00279 0.00000 -0.00297 1.85885 A43 1.54218 0.14633 0.29418 0.00000 0.35165 1.89383 A44 1.54310 0.15089 0.29871 0.00000 0.35896 1.90206 A45 1.68073 -0.02233 0.17705 0.00000 0.22642 1.90715 A46 1.97751 -0.03783 -0.07303 0.00000 -0.08683 1.89068 A47 1.97771 0.04351 -0.06242 0.00000 -0.07232 1.90539 A48 1.97969 -0.01749 -0.06792 0.00000 -0.08232 1.89737 A49 1.91653 0.05618 -0.02178 0.00000 -0.03209 1.88444 A50 1.92132 -0.01782 0.05528 0.00000 0.05668 1.97800 D1 0.00014 -0.00145 0.00025 0.00000 0.00025 0.00039 D2 3.03663 -0.00197 0.06479 0.00000 0.06597 3.10261 D3 -3.02662 -0.00353 -0.06853 0.00000 -0.06965 -3.09628 D4 0.00987 -0.00405 -0.00399 0.00000 -0.00393 0.00594 D5 0.10103 -0.00062 -0.05907 0.00000 -0.05834 0.04269 D6 2.19905 -0.03638 -0.04597 0.00000 -0.04485 2.15420 D7 -2.02903 0.02620 -0.06660 0.00000 -0.06716 -2.09619 D8 3.13592 0.00113 0.00498 0.00000 0.00683 -3.14043 D9 -1.04925 -0.03462 0.01807 0.00000 0.02033 -1.02892 D10 1.00586 0.02796 -0.00255 0.00000 -0.00199 1.00388 D11 -3.13782 0.00138 -0.00214 0.00000 -0.00397 3.14139 D12 1.04240 0.03188 -0.01438 0.00000 -0.01643 1.02596 D13 -0.99911 -0.02986 0.00260 0.00000 0.00197 -0.99714 D14 -0.09339 0.00077 0.05756 0.00000 0.05683 -0.03656 D15 -2.19636 0.03127 0.04532 0.00000 0.04437 -2.15199 D16 2.04532 -0.03047 0.06230 0.00000 0.06278 2.10810 D17 1.25183 -0.01240 0.00818 0.00000 0.00680 1.25863 D18 -1.01603 -0.00739 0.03001 0.00000 0.03271 -0.98332 D19 -3.02722 -0.00578 0.02607 0.00000 0.01500 -3.01222 D20 -0.89016 0.00098 0.00773 0.00000 0.00747 -0.88269 D21 3.12517 0.00598 0.02956 0.00000 0.03338 -3.12463 D22 1.11398 0.00760 0.02562 0.00000 0.01567 1.12965 D23 -3.00480 -0.02897 0.00104 0.00000 0.00005 -3.00475 D24 1.01052 -0.02397 0.02287 0.00000 0.02597 1.03649 D25 -1.00067 -0.02235 0.01893 0.00000 0.00826 -0.99241 D26 0.91366 0.01783 0.00714 0.00000 0.00668 0.92034 D27 -1.19718 0.00842 -0.01904 0.00000 -0.01816 -1.21534 D28 3.05159 0.01406 -0.01292 0.00000 -0.01219 3.03939 D29 3.09624 0.00026 -0.00505 0.00000 -0.00692 3.08932 D30 0.98540 -0.00914 -0.03122 0.00000 -0.03176 0.95365 D31 -1.04902 -0.00350 -0.02510 0.00000 -0.02579 -1.07481 D32 -1.06354 0.02678 -0.00558 0.00000 -0.00825 -1.07180 D33 3.10881 0.01738 -0.03176 0.00000 -0.03309 3.07571 D34 1.07438 0.02302 -0.02563 0.00000 -0.02712 1.04726 D35 0.98144 0.01156 -0.01166 0.00000 -0.01431 0.96713 D36 -1.26754 0.01607 -0.00035 0.00000 0.00123 -1.26631 D37 3.00327 0.01738 -0.01425 0.00000 -0.00360 2.99967 D38 3.14134 -0.00343 -0.02113 0.00000 -0.02486 3.11648 D39 0.89235 0.00108 -0.00981 0.00000 -0.00931 0.88304 D40 -1.12002 0.00239 -0.02371 0.00000 -0.01415 -1.13417 D41 -1.03109 0.03011 -0.00906 0.00000 -0.01208 -1.04317 D42 3.00310 0.03462 0.00225 0.00000 0.00346 3.00657 D43 0.99073 0.03593 -0.01165 0.00000 -0.00137 0.98936 D44 1.08188 -0.00558 0.05577 0.00000 0.05491 1.13680 D45 3.12332 -0.00870 0.04604 0.00000 0.04533 -3.11453 D46 -1.00563 -0.00867 0.02086 0.00000 0.02135 -0.98428 D47 -1.10602 0.01146 0.07246 0.00000 0.07297 -1.03304 D48 0.93542 0.00835 0.06274 0.00000 0.06339 0.99882 D49 3.08966 0.00837 0.03756 0.00000 0.03941 3.12906 D50 3.06652 -0.01191 0.06418 0.00000 0.06541 3.13193 D51 -1.17523 -0.01502 0.05445 0.00000 0.05583 -1.11940 D52 0.97900 -0.01500 0.02928 0.00000 0.03185 1.01085 D53 0.02647 -0.00281 -0.01342 0.00000 -0.01343 0.01304 D54 2.19413 -0.03753 0.02379 0.00000 0.02455 2.21867 D55 -2.14690 -0.08402 0.07671 0.00000 0.07999 -2.06691 D56 -2.16525 0.03589 -0.03529 0.00000 -0.03581 -2.20106 D57 0.00241 0.00117 0.00192 0.00000 0.00217 0.00457 D58 1.94456 -0.04532 0.05484 0.00000 0.05761 2.00217 D59 2.19566 0.07854 -0.10025 0.00000 -0.10272 2.09293 D60 -1.91988 0.04382 -0.06304 0.00000 -0.06475 -1.98462 D61 0.02228 -0.00267 -0.01012 0.00000 -0.00930 0.01298 D62 1.34858 0.03535 0.58631 0.00000 0.58194 1.93051 D63 -2.86080 0.02985 0.61211 0.00000 0.60456 -2.25623 D64 -0.74360 0.03274 0.61087 0.00000 0.60216 -0.14143 D65 -1.40827 -0.01901 -0.55450 0.00000 -0.54903 -1.95730 D66 0.68330 -0.01769 -0.57517 0.00000 -0.56529 0.11801 D67 2.80505 -0.01618 -0.58186 0.00000 -0.57298 2.23206 D68 0.06195 -0.00500 -0.01964 0.00000 -0.01974 0.04221 D69 2.17011 -0.00186 -0.00313 0.00000 -0.00392 2.16619 D70 -2.05528 -0.00392 -0.00149 0.00000 -0.00208 -2.05737 D71 -2.02230 -0.00302 -0.04605 0.00000 -0.04537 -2.06766 D72 0.08586 0.00012 -0.02953 0.00000 -0.02955 0.05632 D73 2.14366 -0.00194 -0.02790 0.00000 -0.02771 2.11595 D74 2.19343 -0.00183 -0.04119 0.00000 -0.04070 2.15273 D75 -1.98160 0.00131 -0.02468 0.00000 -0.02488 -2.00647 D76 0.07620 -0.00075 -0.02304 0.00000 -0.02304 0.05316 D77 -1.27718 0.11970 1.06070 0.00000 1.06516 -0.21202 D78 0.79778 0.07352 1.04543 0.00000 1.05462 1.85240 D79 3.00306 0.05373 1.01749 0.00000 1.01075 -2.26938 D80 1.29093 -0.11231 -1.06656 0.00000 -1.06958 0.22134 D81 -0.78233 -0.05008 -1.04833 0.00000 -1.05656 -1.83889 D82 -2.94011 -0.05689 -1.05743 0.00000 -1.05128 2.29180 Item Value Threshold Converged? Maximum Force 0.150887 0.000450 NO RMS Force 0.039328 0.000300 NO Maximum Displacement 2.389592 0.001800 NO RMS Displacement 0.342743 0.001200 NO Predicted change in Energy=-1.996556D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.012773 -1.111615 -0.031612 2 1 0 -7.089266 -1.168883 -0.016795 3 6 0 -5.277737 0.009617 -0.107066 4 1 0 -5.657435 1.017461 -0.163571 5 6 0 -3.777511 -0.211429 -0.055718 6 1 0 -3.199401 0.729718 -0.120120 7 6 0 -5.199565 -2.386304 0.098967 8 1 0 -5.818939 -3.301380 0.158836 9 6 0 -3.448015 -1.141836 -1.256775 10 1 0 -3.531220 -0.610300 -2.223645 11 6 0 -4.285173 -2.439515 -1.158627 12 1 0 -4.862927 -2.680836 -2.071229 13 6 0 -4.315942 -2.240463 1.364513 14 1 0 -4.960128 -2.192261 2.258260 15 1 0 -3.687888 -3.142885 1.474604 16 6 0 -3.446358 -0.968976 1.255239 17 1 0 -3.607425 -0.306764 2.119625 18 1 0 -2.370872 -1.229776 1.255091 19 8 0 -3.334542 -3.515585 -1.040655 20 8 0 -2.067383 -1.560916 -1.206469 21 6 0 -2.016168 -2.948406 -0.900685 22 1 0 -1.696522 -3.068078 0.148846 23 1 0 -1.336297 -3.430635 -1.621718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078117 0.000000 3 C 1.342807 2.163018 0.000000 4 H 2.162554 2.617590 1.078477 0.000000 5 C 2.409836 3.447601 1.517292 2.248536 0.000000 6 H 3.363540 4.329713 2.199590 2.475201 1.106398 7 C 1.517627 2.250885 2.406033 3.444443 2.603123 8 H 2.206562 2.488397 3.365458 4.333869 3.709618 9 C 2.842520 3.846686 2.448583 3.277071 1.554595 10 H 3.348795 4.223966 2.813277 3.378506 2.218032 11 C 2.453178 3.283477 2.844154 3.850185 2.537420 12 H 2.818624 3.385748 3.356865 4.236485 3.367252 13 C 2.470364 3.278357 2.855426 3.840406 2.534551 14 H 2.742147 3.279695 3.247138 4.080909 3.267533 15 H 3.435089 4.205987 3.868794 4.885817 3.308074 16 C 2.874511 3.863781 2.483438 3.293602 1.549887 17 H 3.325854 4.175016 2.801462 3.342020 2.184064 18 H 3.864325 4.887191 3.441138 4.226603 2.175750 19 O 3.737668 4.544585 4.132147 5.168521 3.476172 20 O 4.141046 5.175743 3.739202 4.541380 2.463713 21 C 4.483519 5.448329 4.474099 5.434176 3.362640 22 H 4.742398 5.719796 4.728932 5.698953 3.540171 23 H 5.456713 6.386544 5.446508 6.370556 4.333032 6 7 8 9 10 6 H 0.000000 7 C 3.709211 0.000000 8 H 4.815553 1.106605 0.000000 9 C 2.203749 2.540604 3.505548 0.000000 10 H 2.516062 3.366317 4.260491 1.106477 0.000000 11 C 3.507340 1.555792 2.197944 1.547397 2.246939 12 H 4.266852 2.215813 2.504441 2.243621 2.466535 13 C 3.503253 1.550376 2.199592 2.971773 4.018470 14 H 4.158704 2.181175 2.524932 3.968041 4.963048 15 H 4.216494 2.179440 2.509531 3.394432 4.485040 16 C 2.199583 2.533676 3.503049 2.517956 3.498355 17 H 2.501447 3.307938 4.207519 3.481786 4.354530 18 H 2.533236 3.267366 4.169231 2.734491 3.719108 19 O 4.346061 2.460147 2.767109 2.386266 3.143060 20 O 2.776440 3.492276 4.355163 1.443711 2.020183 21 C 3.941817 3.383678 3.963363 2.332527 3.084209 22 H 4.093195 3.569119 4.129026 2.958700 3.877565 23 H 4.799426 4.356170 4.825055 3.135464 3.624126 11 12 13 14 15 11 C 0.000000 12 H 1.106743 0.000000 13 C 2.531167 3.506772 0.000000 14 H 3.491678 4.358053 1.102761 0.000000 15 H 2.790230 3.763926 1.104960 1.770987 0.000000 16 C 2.948363 4.000316 1.544278 2.189515 2.198258 17 H 3.969245 4.977526 2.193487 2.324678 2.909658 18 H 3.309690 4.402308 2.194711 2.938873 2.332960 19 O 1.440674 2.023573 2.893772 3.908523 2.567156 20 O 2.385962 3.133225 3.482492 4.557512 3.509532 21 C 2.339634 3.089628 3.304734 4.383787 2.911094 22 H 2.967438 3.886491 3.004023 3.983442 2.393485 23 H 3.145256 3.633369 4.383191 5.451600 3.898716 16 17 18 19 20 16 C 0.000000 17 H 1.100741 0.000000 18 H 1.106656 1.768738 0.000000 19 O 3.430576 4.512025 3.379945 0.000000 20 O 2.883049 3.873955 2.502206 2.335362 0.000000 21 C 3.257545 4.316555 2.779725 1.442010 1.421709 22 H 2.948264 3.893633 2.248973 2.073230 2.060572 23 H 4.334629 5.377196 3.766982 2.082746 2.050065 21 22 23 21 C 0.000000 22 H 1.103635 0.000000 23 H 1.102115 1.842853 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 -2.032472 -0.644973 -0.665343 2 1 0 -2.830716 -1.267561 -1.036188 3 6 0 -2.016680 0.697562 -0.643400 4 1 0 -2.801170 1.349516 -0.993607 5 6 0 -0.778227 1.306567 -0.012907 6 1 0 -0.794225 2.412845 -0.009676 7 6 0 -0.809297 -1.296153 -0.046475 8 1 0 -0.836388 -2.402106 -0.073076 9 6 0 0.422150 0.776939 -0.846784 10 1 0 0.465808 1.245495 -1.848203 11 6 0 0.409968 -0.770375 -0.857301 12 1 0 0.451096 -1.220921 -1.867349 13 6 0 -0.706585 -0.786780 1.414228 14 1 0 -1.574101 -1.148666 1.990887 15 1 0 0.192392 -1.221087 1.887676 16 6 0 -0.651848 0.756442 1.430541 17 1 0 -1.453884 1.171884 2.059648 18 1 0 0.302972 1.109139 1.864836 19 8 0 1.641151 -1.179941 -0.231214 20 8 0 1.671266 1.155226 -0.229605 21 6 0 2.301769 -0.008593 0.289285 22 1 0 2.194940 -0.009215 1.387738 23 1 0 3.351261 -0.005425 -0.047189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0001662 1.1920438 1.0842350 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 389.5643593178 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000600 -0.001520 0.000975 Ang= -0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999422 -0.008609 -0.032755 -0.002889 Ang= -3.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112795028953 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.000897663 0.000590944 0.001627083 2 1 0.000092447 -0.000080763 -0.000878275 3 6 -0.000611477 -0.000397281 0.002025579 4 1 -0.000013625 -0.000196056 -0.000869775 5 6 -0.001164305 0.000171213 -0.001027671 6 1 0.000317070 0.000167968 -0.000190409 7 6 -0.000552781 0.000702079 -0.001090447 8 1 -0.000575926 0.000184214 0.000140446 9 6 0.001274882 0.007049118 -0.000559631 10 1 -0.000747216 -0.000061402 -0.000422677 11 6 -0.006030762 -0.003267456 0.000841006 12 1 -0.000105291 0.000390312 -0.000501039 13 6 0.000152402 0.000313011 0.000052741 14 1 -0.000120857 -0.000161604 0.000492833 15 1 0.000255883 0.000289559 -0.000028435 16 6 0.000176786 -0.000545012 0.000141488 17 1 -0.000614479 0.000402241 0.000832191 18 1 -0.000269435 0.000279003 0.000528774 19 8 0.005876155 0.002607031 -0.003325887 20 8 -0.002595978 0.004847820 -0.004430301 21 6 0.008266033 -0.012519344 0.007799181 22 1 -0.000561670 -0.000630186 0.000115498 23 1 -0.003345518 -0.000135408 -0.001272274 ------------------------------------------------------------------- Cartesian Forces: Max 0.012519344 RMS 0.002744698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009921340 RMS 0.001370124 Search for a local minimum. Step number 34 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 32 34 ITU= 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00637 0.01010 0.01372 0.01468 Eigenvalues --- 0.01694 0.02138 0.03066 0.03459 0.04033 Eigenvalues --- 0.04202 0.04804 0.04954 0.05314 0.05475 Eigenvalues --- 0.05550 0.05568 0.05972 0.06906 0.07007 Eigenvalues --- 0.07771 0.08045 0.08558 0.08673 0.08813 Eigenvalues --- 0.08991 0.09563 0.09971 0.10391 0.10651 Eigenvalues --- 0.11268 0.12142 0.12888 0.15946 0.15981 Eigenvalues --- 0.16525 0.18726 0.20866 0.22840 0.24040 Eigenvalues --- 0.24294 0.24733 0.27338 0.29736 0.32916 Eigenvalues --- 0.35298 0.37112 0.37185 0.37229 0.37234 Eigenvalues --- 0.37238 0.37299 0.37429 0.37891 0.38009 Eigenvalues --- 0.40435 0.43657 0.45165 0.49510 0.56426 Eigenvalues --- 0.59922 0.74905 1.67323 RFO step: Lambda=-3.70888399D-04 EMin= 1.25244509D-03 Quartic linear search produced a step of -0.26062. Iteration 1 RMS(Cart)= 0.01459010 RMS(Int)= 0.00049701 Iteration 2 RMS(Cart)= 0.00017339 RMS(Int)= 0.00047263 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00047263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03735 -0.00010 -0.00007 0.00053 0.00046 2.03781 R2 2.53754 -0.00054 -0.00029 0.00192 0.00139 2.53893 R3 2.86790 -0.00024 0.00006 -0.00012 -0.00017 2.86773 R4 2.03803 -0.00013 -0.00003 -0.00013 -0.00016 2.03787 R5 2.86727 0.00011 0.00007 -0.00025 -0.00027 2.86700 R6 2.09079 0.00032 0.00007 0.00016 0.00024 2.09103 R7 2.93776 0.00115 -0.00059 -0.00134 -0.00187 2.93588 R8 2.92886 0.00102 0.00075 -0.00080 0.00000 2.92886 R9 2.09118 0.00018 0.00013 -0.00022 -0.00009 2.09109 R10 2.94002 0.00087 -0.00103 -0.00026 -0.00127 2.93875 R11 2.92979 0.00075 0.00031 0.00056 0.00090 2.93069 R12 2.09094 0.00040 -0.00041 -0.00009 -0.00050 2.09044 R13 2.92416 0.00290 0.00221 0.00493 0.00709 2.93125 R14 2.72822 0.00333 0.00214 -0.00470 -0.00259 2.72563 R15 2.09144 0.00038 -0.00054 0.00092 0.00038 2.09182 R16 2.72248 0.00470 0.00284 -0.00300 -0.00023 2.72225 R17 2.08392 0.00046 0.00014 -0.00278 -0.00263 2.08128 R18 2.08807 -0.00009 0.00057 -0.00069 -0.00012 2.08795 R19 2.91826 0.00010 -0.00064 0.00744 0.00691 2.92517 R20 2.08010 0.00099 0.00035 -0.00214 -0.00179 2.07831 R21 2.09128 -0.00033 0.00037 -0.00117 -0.00080 2.09047 R22 2.72500 -0.00178 -0.00160 0.00041 -0.00104 2.72397 R23 2.68664 0.00992 0.00147 0.00601 0.00764 2.69428 R24 2.08557 0.00002 -0.00115 -0.00056 -0.00170 2.08387 R25 2.08270 -0.00117 0.00016 -0.00082 -0.00066 2.08204 A1 2.20395 -0.00025 0.00020 -0.00221 -0.00201 2.20194 A2 2.08201 -0.00025 -0.00038 0.00008 -0.00032 2.08169 A3 1.99638 0.00052 0.00032 0.00164 0.00198 1.99836 A4 2.20251 -0.00016 0.00001 -0.00050 -0.00050 2.20201 A5 2.00169 0.00018 0.00026 -0.00088 -0.00060 2.00110 A6 2.07833 0.00000 -0.00016 0.00089 0.00070 2.07903 A7 1.97224 0.00036 -0.00032 0.00218 0.00174 1.97398 A8 1.84482 -0.00002 0.00082 -0.00208 -0.00109 1.84373 A9 1.88714 -0.00096 -0.00053 -0.00152 -0.00205 1.88508 A10 1.93198 -0.00037 0.00033 -0.00117 -0.00087 1.93111 A11 1.93196 0.00005 0.00047 -0.00198 -0.00140 1.93056 A12 1.89196 0.00096 -0.00081 0.00474 0.00382 1.89578 A13 1.98154 0.00014 -0.00093 0.00037 -0.00067 1.98087 A14 1.84846 0.00007 0.00046 -0.00268 -0.00206 1.84640 A15 1.87195 -0.00092 -0.00002 0.00339 0.00338 1.87533 A16 1.92240 -0.00034 0.00082 0.00158 0.00238 1.92478 A17 1.93117 0.00016 0.00062 -0.00209 -0.00136 1.92981 A18 1.90506 0.00093 -0.00102 -0.00058 -0.00173 1.90332 A19 1.95160 -0.00014 0.00190 -0.00445 -0.00245 1.94915 A20 1.91584 -0.00040 -0.00028 0.00133 0.00100 1.91684 A21 1.92783 0.00246 -0.00395 0.01265 0.00820 1.93603 A22 2.00160 0.00002 -0.00125 -0.00656 -0.00799 1.99361 A23 1.81503 0.00005 0.00410 0.00230 0.00614 1.82116 A24 1.84598 -0.00188 -0.00073 -0.00417 -0.00406 1.84192 A25 1.91831 -0.00046 0.00014 -0.00154 -0.00141 1.91689 A26 1.94677 -0.00005 0.00231 -0.00328 -0.00085 1.94592 A27 1.92535 0.00191 -0.00390 0.01216 0.00767 1.93302 A28 1.99652 -0.00010 -0.00117 -0.00434 -0.00573 1.99079 A29 1.84896 -0.00102 -0.00120 -0.00232 -0.00267 1.84629 A30 1.82257 -0.00018 0.00353 0.00044 0.00376 1.82633 A31 1.91001 -0.00008 0.00049 0.00142 0.00193 1.91194 A32 1.90546 0.00019 -0.00074 0.00007 -0.00064 1.90482 A33 1.91838 0.00019 0.00038 -0.00041 -0.00012 1.91826 A34 1.86187 0.00002 -0.00046 0.00577 0.00530 1.86717 A35 1.92869 -0.00010 0.00173 -0.00708 -0.00536 1.92332 A36 1.93844 -0.00022 -0.00143 0.00046 -0.00090 1.93754 A37 1.91981 0.00001 0.00020 -0.00055 -0.00044 1.91937 A38 1.91655 0.00009 0.00011 0.00037 0.00050 1.91705 A39 1.89940 0.00016 -0.00061 0.00210 0.00151 1.90091 A40 1.93625 -0.00010 0.00153 -0.00955 -0.00805 1.92820 A41 1.93180 -0.00012 -0.00114 0.00205 0.00099 1.93279 A42 1.85885 -0.00003 -0.00014 0.00595 0.00579 1.86464 A43 1.89383 0.00515 0.00489 0.00302 0.01106 1.90489 A44 1.90206 0.00333 0.00447 0.00346 0.01120 1.91326 A45 1.90715 -0.00581 -0.00091 -0.01243 -0.01065 1.89650 A46 1.89068 0.00129 -0.00133 0.01272 0.01073 1.90141 A47 1.90539 -0.00159 -0.00164 0.00001 -0.00234 1.90305 A48 1.89737 0.00267 -0.00083 0.00101 -0.00043 1.89693 A49 1.88444 0.00168 0.00121 -0.00572 -0.00522 1.87922 A50 1.97800 0.00143 0.00337 0.00359 0.00697 1.98497 D1 0.00039 -0.00003 0.00001 -0.00015 -0.00013 0.00025 D2 3.10261 0.00039 0.00407 -0.01487 -0.01075 3.09186 D3 -3.09628 -0.00044 -0.00434 0.01274 0.00834 -3.08793 D4 0.00594 -0.00003 -0.00028 -0.00198 -0.00227 0.00367 D5 0.04269 -0.00042 -0.00418 0.01055 0.00641 0.04910 D6 2.15420 -0.00072 -0.00340 0.01091 0.00756 2.16176 D7 -2.09619 -0.00005 -0.00435 0.01054 0.00616 -2.09003 D8 -3.14043 -0.00004 -0.00015 -0.00142 -0.00149 3.14126 D9 -1.02892 -0.00034 0.00063 -0.00106 -0.00034 -1.02926 D10 1.00388 0.00033 -0.00032 -0.00143 -0.00174 1.00214 D11 3.14139 0.00002 0.00033 0.00059 0.00084 -3.14095 D12 1.02596 0.00028 -0.00044 0.00215 0.00163 1.02759 D13 -0.99714 -0.00037 0.00034 -0.00157 -0.00126 -0.99839 D14 -0.03656 0.00040 0.00408 -0.01303 -0.00899 -0.04555 D15 -2.15199 0.00066 0.00331 -0.01148 -0.00821 -2.16020 D16 2.10810 0.00001 0.00408 -0.01519 -0.01109 2.09701 D17 1.25863 -0.00025 0.00091 -0.01060 -0.00974 1.24889 D18 -0.98332 0.00015 0.00132 0.00050 0.00194 -0.98138 D19 -3.01222 0.00124 0.00464 -0.00261 0.00147 -3.01075 D20 -0.88269 -0.00046 0.00059 -0.01127 -0.01067 -0.89335 D21 -3.12463 -0.00006 0.00100 -0.00016 0.00101 -3.12362 D22 1.12965 0.00103 0.00432 -0.00327 0.00055 1.13020 D23 -3.00475 -0.00091 0.00033 -0.01117 -0.01086 -3.01561 D24 1.03649 -0.00051 0.00074 -0.00006 0.00081 1.03731 D25 -0.99241 0.00058 0.00406 -0.00317 0.00035 -0.99206 D26 0.92034 0.00028 0.00060 0.01105 0.01163 0.93197 D27 -1.21534 0.00035 -0.00152 0.02311 0.02165 -1.19369 D28 3.03939 0.00025 -0.00106 0.01456 0.01354 3.05293 D29 3.08932 0.00011 0.00015 0.01145 0.01151 3.10082 D30 0.95365 0.00018 -0.00197 0.02351 0.02152 0.97517 D31 -1.07481 0.00007 -0.00152 0.01497 0.01341 -1.06140 D32 -1.07180 0.00031 0.00032 0.01185 0.01203 -1.05977 D33 3.07571 0.00037 -0.00180 0.02391 0.02204 3.09776 D34 1.04726 0.00027 -0.00134 0.01536 0.01394 1.06120 D35 0.96713 -0.00022 -0.00009 0.00273 0.00252 0.96965 D36 -1.26631 0.00031 -0.00043 0.01220 0.01182 -1.25449 D37 2.99967 -0.00062 -0.00374 0.00614 0.00294 3.00261 D38 3.11648 -0.00021 -0.00045 0.00242 0.00180 3.11828 D39 0.88304 0.00032 -0.00079 0.01189 0.01109 0.89413 D40 -1.13417 -0.00061 -0.00410 0.00583 0.00221 -1.13195 D41 -1.04317 0.00037 0.00018 0.00046 0.00049 -1.04268 D42 3.00657 0.00090 -0.00016 0.00992 0.00979 3.01636 D43 0.98936 -0.00002 -0.00347 0.00387 0.00091 0.99027 D44 1.13680 -0.00005 0.00399 0.00405 0.00799 1.14478 D45 -3.11453 0.00003 0.00329 0.01183 0.01508 -3.09945 D46 -0.98428 0.00000 0.00128 0.01218 0.01347 -0.97081 D47 -1.03304 0.00029 0.00476 0.00265 0.00743 -1.02561 D48 0.99882 0.00038 0.00407 0.01042 0.01453 1.01334 D49 3.12906 0.00035 0.00206 0.01078 0.01292 -3.14120 D50 3.13193 0.00001 0.00401 0.00240 0.00648 3.13840 D51 -1.11940 0.00009 0.00332 0.01017 0.01357 -1.10583 D52 1.01085 0.00006 0.00131 0.01053 0.01196 1.02281 D53 0.01304 0.00004 -0.00090 -0.00310 -0.00401 0.00903 D54 2.21867 -0.00049 0.00141 -0.01221 -0.01076 2.20791 D55 -2.06691 -0.00140 0.00433 -0.01539 -0.01083 -2.07774 D56 -2.20106 0.00055 -0.00225 0.00702 0.00475 -2.19631 D57 0.00457 0.00002 0.00006 -0.00208 -0.00201 0.00256 D58 2.00217 -0.00089 0.00298 -0.00527 -0.00207 2.00010 D59 2.09293 0.00167 -0.00612 0.01022 0.00392 2.09685 D60 -1.98462 0.00114 -0.00381 0.00111 -0.00284 -1.98746 D61 0.01298 0.00023 -0.00090 -0.00207 -0.00291 0.01007 D62 1.93051 -0.00107 0.04074 -0.02329 0.01739 1.94790 D63 -2.25623 0.00003 0.04331 -0.02083 0.02228 -2.23396 D64 -0.14143 -0.00080 0.04353 -0.02911 0.01425 -0.12719 D65 -1.95730 0.00111 -0.03888 0.02889 -0.00986 -1.96716 D66 0.11801 0.00098 -0.04142 0.03215 -0.00904 0.10897 D67 2.23206 0.00030 -0.04161 0.02630 -0.01501 2.21705 D68 0.04221 -0.00016 -0.00130 -0.01496 -0.01627 0.02594 D69 2.16619 -0.00011 -0.00001 -0.02120 -0.02124 2.14494 D70 -2.05737 -0.00029 0.00005 -0.01854 -0.01851 -2.07587 D71 -2.06766 -0.00012 -0.00329 -0.01189 -0.01514 -2.08281 D72 0.05632 -0.00007 -0.00199 -0.01813 -0.02012 0.03620 D73 2.11595 -0.00025 -0.00193 -0.01547 -0.01738 2.09856 D74 2.15273 0.00006 -0.00291 -0.01485 -0.01774 2.13499 D75 -2.00647 0.00011 -0.00162 -0.02109 -0.02272 -2.02919 D76 0.05316 -0.00007 -0.00156 -0.01842 -0.01998 0.03318 D77 -0.21202 -0.00063 0.07048 -0.05049 0.02000 -0.19202 D78 1.85240 0.00002 0.06822 -0.04898 0.01957 1.87197 D79 -2.26938 0.00162 0.07048 -0.03640 0.03366 -2.23572 D80 0.22134 0.00077 -0.07125 0.04946 -0.02181 0.19954 D81 -1.83889 0.00100 -0.06866 0.04067 -0.02839 -1.86728 D82 2.29180 -0.00342 -0.07302 0.03921 -0.03340 2.25840 Item Value Threshold Converged? Maximum Force 0.009921 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.078540 0.001800 NO RMS Displacement 0.014553 0.001200 NO Predicted change in Energy=-2.442582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.011828 -1.110674 -0.037067 2 1 0 -7.088603 -1.166231 -0.018917 3 6 0 -5.277089 0.011483 -0.114714 4 1 0 -5.657855 1.018909 -0.169894 5 6 0 -3.777237 -0.208588 -0.053412 6 1 0 -3.197463 0.731614 -0.118816 7 6 0 -5.200594 -2.385578 0.102368 8 1 0 -5.821842 -3.299126 0.165196 9 6 0 -3.441905 -1.143138 -1.248340 10 1 0 -3.530344 -0.615897 -2.216791 11 6 0 -4.283198 -2.442760 -1.152030 12 1 0 -4.861270 -2.675076 -2.067009 13 6 0 -4.317763 -2.238821 1.368946 14 1 0 -4.959968 -2.194200 2.262586 15 1 0 -3.681726 -3.136261 1.473144 16 6 0 -3.456286 -0.956936 1.265340 17 1 0 -3.644256 -0.296567 2.124483 18 1 0 -2.378740 -1.206604 1.282849 19 8 0 -3.331418 -3.518258 -1.039767 20 8 0 -2.064998 -1.569697 -1.198123 21 6 0 -2.006250 -2.965399 -0.912940 22 1 0 -1.660275 -3.099562 0.125485 23 1 0 -1.348579 -3.432682 -1.663279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078360 0.000000 3 C 1.343542 2.162815 0.000000 4 H 2.162884 2.616232 1.078395 0.000000 5 C 2.409860 3.447233 1.517151 2.248787 0.000000 6 H 3.364722 4.330446 2.200785 2.477636 1.106524 7 C 1.517538 2.250799 2.408086 3.445831 2.605667 8 H 2.205975 2.487534 3.366784 4.334121 3.712092 9 C 2.841256 3.848431 2.446663 3.278404 1.553603 10 H 3.339725 4.218379 2.804185 3.374712 2.215190 11 C 2.450664 3.283865 2.843792 3.851938 2.540567 12 H 2.809235 3.381170 3.346933 4.228371 3.363520 13 C 2.473751 3.279355 2.861018 3.844045 2.537148 14 H 2.751153 3.285280 3.258398 4.089997 3.271904 15 H 3.437021 4.208809 3.869724 4.885704 3.303145 16 C 2.872402 3.858348 2.481473 3.287974 1.549885 17 H 3.307637 4.148976 2.788376 3.324038 2.183724 18 H 3.866615 4.886618 3.440545 4.220897 2.176563 19 O 3.739848 4.548693 4.135267 5.172512 3.482178 20 O 4.139592 5.175898 3.740513 4.546071 2.468753 21 C 4.500201 5.465034 4.494150 5.455369 3.387505 22 H 4.787286 5.764145 4.776781 5.747147 3.587654 23 H 5.457304 6.386596 5.449176 6.373125 4.345668 6 7 8 9 10 6 H 0.000000 7 C 3.711919 0.000000 8 H 4.818183 1.106556 0.000000 9 C 2.202333 2.541861 3.508628 0.000000 10 H 2.515571 3.361548 4.257293 1.106211 0.000000 11 C 3.510413 1.555121 2.199062 1.551150 2.244534 12 H 4.262541 2.214757 2.508960 2.243135 2.456424 13 C 3.505993 1.550854 2.198980 2.969484 4.013904 14 H 4.163879 2.181987 2.522446 3.966844 4.959807 15 H 4.210618 2.179337 2.513433 3.381794 4.471104 16 C 2.198654 2.536954 3.505998 2.520608 3.499576 17 H 2.507822 3.297742 4.194764 3.483326 4.354493 18 H 2.528173 3.278167 4.181237 2.746137 3.731302 19 O 4.350575 2.466021 2.775278 2.386819 3.138257 20 O 2.782699 3.491261 4.354704 1.442341 2.023526 21 C 3.964533 3.401600 3.979007 2.343978 3.089183 22 H 4.135280 3.611671 4.166538 2.981475 3.892558 23 H 4.810935 4.364855 4.834381 3.129888 3.605655 11 12 13 14 15 11 C 0.000000 12 H 1.106944 0.000000 13 C 2.529448 3.505925 0.000000 14 H 3.489901 4.357337 1.101368 0.000000 15 H 2.781052 3.759880 1.104897 1.773302 0.000000 16 C 2.955526 4.003816 1.547936 2.187780 2.200787 17 H 3.968618 4.970618 2.190159 2.313262 2.913676 18 H 3.329216 4.420512 2.198339 2.932229 2.336143 19 O 1.440550 2.026482 2.900299 3.912908 2.565806 20 O 2.384277 3.129851 3.480305 4.554928 3.493366 21 C 2.348363 3.093106 3.328365 4.404903 2.920585 22 H 2.990511 3.903023 3.057665 4.034211 2.429774 23 H 3.138998 3.616070 4.408599 5.476166 3.920280 16 17 18 19 20 16 C 0.000000 17 H 1.099794 0.000000 18 H 1.106230 1.771453 0.000000 19 O 3.448113 4.526548 3.412607 0.000000 20 O 2.894790 3.892895 2.526954 2.329332 0.000000 21 C 3.298702 4.362530 2.837887 1.441461 1.425751 22 H 3.019234 3.973532 2.332161 2.079865 2.063062 23 H 4.375906 5.427015 3.833579 2.080322 2.049473 21 22 23 21 C 0.000000 22 H 1.102735 0.000000 23 H 1.101768 1.846023 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 -2.027191 -0.654895 -0.671082 2 1 0 -2.824672 -1.281638 -1.037251 3 6 0 -2.017262 0.688541 -0.657446 4 1 0 -2.805413 1.334386 -1.010489 5 6 0 -0.786899 1.305892 -0.019613 6 1 0 -0.805695 2.412255 -0.021545 7 6 0 -0.806635 -1.299616 -0.040606 8 1 0 -0.832136 -2.405699 -0.060464 9 6 0 0.420861 0.777148 -0.841458 10 1 0 0.462320 1.235057 -1.847590 11 6 0 0.414184 -0.773974 -0.847887 12 1 0 0.454413 -1.221324 -1.859611 13 6 0 -0.709193 -0.782935 1.418399 14 1 0 -1.572282 -1.148035 1.997010 15 1 0 0.197043 -1.202223 1.891402 16 6 0 -0.675133 0.764594 1.428367 17 1 0 -1.497118 1.163596 2.040482 18 1 0 0.266522 1.132843 1.877169 19 8 0 1.649361 -1.173741 -0.223621 20 8 0 1.668700 1.155510 -0.224945 21 6 0 2.321934 -0.004661 0.285010 22 1 0 2.245851 0.001870 1.385098 23 1 0 3.358674 0.004198 -0.087797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0005304 1.1862041 1.0793605 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 389.2355916113 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002119 0.001256 -0.001861 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113097913055 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.001133407 0.001454357 0.002286319 2 1 0.000178008 -0.000171556 -0.001189699 3 6 -0.001126192 -0.001249212 0.002703549 4 1 0.000008941 -0.000202071 -0.001186597 5 6 -0.000453349 -0.000129777 -0.000843687 6 1 0.000183249 0.000254121 -0.000189013 7 6 0.000309474 0.000412351 -0.000921674 8 1 -0.000557889 0.000130864 0.000023763 9 6 0.000087557 0.003711476 -0.000587989 10 1 -0.000047929 0.000105536 -0.000592519 11 6 -0.004179568 -0.001207109 0.000474163 12 1 0.000154441 -0.000153403 -0.000341214 13 6 0.001217674 0.002016482 -0.000960887 14 1 -0.000480816 -0.000542868 0.000875045 15 1 0.000138467 0.000405907 0.000061189 16 6 -0.000861654 -0.002551263 -0.000440489 17 1 -0.000155890 0.000952287 0.001085544 18 1 -0.000457824 0.000145508 0.000419519 19 8 0.004814217 0.000713008 -0.002160267 20 8 -0.000700644 0.004990340 -0.003261926 21 6 0.004934603 -0.007897265 0.005647509 22 1 -0.001227379 -0.000716871 -0.000045721 23 1 -0.002910902 -0.000470844 -0.000854920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007897265 RMS 0.001979495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007556374 RMS 0.000951944 Search for a local minimum. Step number 35 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 34 35 DE= -3.03D-04 DEPred=-2.44D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 6.9095D-01 3.7376D-01 Trust test= 1.24D+00 RLast= 1.25D-01 DXMaxT set to 4.11D-01 ITU= 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00643 0.00896 0.01392 0.01445 Eigenvalues --- 0.01669 0.02140 0.03230 0.03438 0.04041 Eigenvalues --- 0.04157 0.04842 0.04951 0.05298 0.05480 Eigenvalues --- 0.05549 0.05576 0.05998 0.06871 0.06986 Eigenvalues --- 0.07600 0.08060 0.08526 0.08652 0.08825 Eigenvalues --- 0.08983 0.09405 0.09945 0.10376 0.10496 Eigenvalues --- 0.11150 0.12420 0.13277 0.15926 0.15975 Eigenvalues --- 0.16631 0.18761 0.20490 0.22880 0.24075 Eigenvalues --- 0.24259 0.26261 0.27079 0.29919 0.32746 Eigenvalues --- 0.35283 0.37046 0.37193 0.37228 0.37234 Eigenvalues --- 0.37238 0.37300 0.37461 0.37905 0.38061 Eigenvalues --- 0.40286 0.43510 0.45167 0.49487 0.56485 Eigenvalues --- 0.60751 0.74771 1.19944 RFO step: Lambda=-2.10099039D-04 EMin= 1.35743417D-03 Quartic linear search produced a step of 0.45041. Iteration 1 RMS(Cart)= 0.00825176 RMS(Int)= 0.00006589 Iteration 2 RMS(Cart)= 0.00006455 RMS(Int)= 0.00003235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03781 -0.00019 0.00021 -0.00005 0.00016 2.03797 R2 2.53893 -0.00148 0.00063 -0.00022 0.00042 2.53935 R3 2.86773 -0.00027 -0.00008 0.00077 0.00069 2.86843 R4 2.03787 -0.00013 -0.00007 -0.00036 -0.00043 2.03744 R5 2.86700 0.00015 -0.00012 0.00083 0.00071 2.86771 R6 2.09103 0.00032 0.00011 0.00075 0.00086 2.09188 R7 2.93588 0.00088 -0.00084 0.00052 -0.00032 2.93556 R8 2.92886 0.00066 0.00000 -0.00055 -0.00055 2.92831 R9 2.09109 0.00021 -0.00004 0.00040 0.00035 2.09144 R10 2.93875 0.00044 -0.00057 0.00039 -0.00019 2.93856 R11 2.93069 0.00024 0.00041 -0.00033 0.00007 2.93076 R12 2.09044 0.00057 -0.00023 0.00061 0.00039 2.09082 R13 2.93125 0.00160 0.00319 0.00048 0.00366 2.93490 R14 2.72563 0.00223 -0.00117 -0.00219 -0.00336 2.72227 R15 2.09182 0.00023 0.00017 0.00070 0.00088 2.09270 R16 2.72225 0.00310 -0.00011 -0.00185 -0.00196 2.72029 R17 2.08128 0.00097 -0.00119 0.00009 -0.00109 2.08019 R18 2.08795 -0.00024 -0.00005 -0.00103 -0.00108 2.08687 R19 2.92517 -0.00155 0.00311 -0.00174 0.00137 2.92654 R20 2.07831 0.00145 -0.00081 0.00101 0.00021 2.07852 R21 2.09047 -0.00047 -0.00036 -0.00166 -0.00203 2.08845 R22 2.72397 -0.00213 -0.00047 -0.00019 -0.00065 2.72331 R23 2.69428 0.00756 0.00344 0.00521 0.00865 2.70293 R24 2.08387 -0.00034 -0.00077 -0.00147 -0.00224 2.08163 R25 2.08204 -0.00096 -0.00030 -0.00222 -0.00252 2.07952 A1 2.20194 -0.00009 -0.00091 -0.00049 -0.00141 2.20053 A2 2.08169 -0.00022 -0.00014 -0.00009 -0.00024 2.08145 A3 1.99836 0.00034 0.00089 0.00100 0.00188 2.00023 A4 2.20201 -0.00012 -0.00023 0.00039 0.00016 2.20216 A5 2.00110 0.00013 -0.00027 -0.00115 -0.00144 1.99966 A6 2.07903 0.00001 0.00032 0.00122 0.00152 2.08056 A7 1.97398 0.00027 0.00078 0.00169 0.00247 1.97645 A8 1.84373 0.00037 -0.00049 0.00113 0.00064 1.84438 A9 1.88508 -0.00100 -0.00093 -0.00279 -0.00373 1.88136 A10 1.93111 -0.00046 -0.00039 -0.00088 -0.00127 1.92984 A11 1.93056 0.00021 -0.00063 -0.00063 -0.00125 1.92931 A12 1.89578 0.00062 0.00172 0.00154 0.00326 1.89903 A13 1.98087 0.00005 -0.00030 -0.00104 -0.00135 1.97952 A14 1.84640 0.00044 -0.00093 0.00139 0.00047 1.84687 A15 1.87533 -0.00091 0.00152 0.00120 0.00271 1.87804 A16 1.92478 -0.00042 0.00107 0.00176 0.00283 1.92761 A17 1.92981 0.00027 -0.00061 -0.00060 -0.00120 1.92861 A18 1.90332 0.00060 -0.00078 -0.00275 -0.00355 1.89978 A19 1.94915 0.00023 -0.00110 0.00097 -0.00017 1.94898 A20 1.91684 -0.00051 0.00045 0.00073 0.00117 1.91800 A21 1.93603 0.00111 0.00369 0.00188 0.00563 1.94166 A22 1.99361 0.00007 -0.00360 -0.00251 -0.00608 1.98753 A23 1.82116 -0.00012 0.00276 -0.00175 0.00100 1.82216 A24 1.84192 -0.00074 -0.00183 0.00069 -0.00123 1.84069 A25 1.91689 -0.00034 -0.00064 -0.00101 -0.00164 1.91525 A26 1.94592 0.00023 -0.00038 0.00141 0.00100 1.94692 A27 1.93302 0.00073 0.00345 0.00365 0.00712 1.94014 A28 1.99079 -0.00009 -0.00258 -0.00118 -0.00375 1.98704 A29 1.84629 -0.00031 -0.00120 -0.00123 -0.00249 1.84380 A30 1.82633 -0.00020 0.00169 -0.00156 0.00013 1.82646 A31 1.91194 -0.00021 0.00087 0.00069 0.00157 1.91351 A32 1.90482 0.00017 -0.00029 -0.00064 -0.00091 1.90392 A33 1.91826 0.00028 -0.00005 0.00021 0.00009 1.91835 A34 1.86717 -0.00008 0.00239 0.00201 0.00438 1.87155 A35 1.92332 0.00014 -0.00242 -0.00084 -0.00323 1.92009 A36 1.93754 -0.00031 -0.00041 -0.00137 -0.00176 1.93578 A37 1.91937 0.00006 -0.00020 0.00068 0.00041 1.91978 A38 1.91705 -0.00009 0.00023 -0.00133 -0.00111 1.91594 A39 1.90091 0.00017 0.00068 0.00121 0.00190 1.90281 A40 1.92820 0.00014 -0.00363 -0.00370 -0.00731 1.92089 A41 1.93279 -0.00017 0.00045 0.00042 0.00088 1.93368 A42 1.86464 -0.00011 0.00261 0.00280 0.00540 1.87004 A43 1.90489 0.00268 0.00498 -0.00085 0.00397 1.90886 A44 1.91326 0.00082 0.00504 -0.00364 0.00124 1.91450 A45 1.89650 -0.00261 -0.00480 -0.00385 -0.00882 1.88768 A46 1.90141 -0.00011 0.00483 0.00454 0.00939 1.91079 A47 1.90305 -0.00210 -0.00105 -0.00457 -0.00570 1.89735 A48 1.89693 0.00205 -0.00020 0.00451 0.00437 1.90130 A49 1.87922 0.00122 -0.00235 -0.00613 -0.00854 1.87068 A50 1.98497 0.00138 0.00314 0.00503 0.00816 1.99313 D1 0.00025 -0.00002 -0.00006 -0.00100 -0.00106 -0.00080 D2 3.09186 0.00062 -0.00484 0.00998 0.00513 3.09699 D3 -3.08793 -0.00064 0.00376 -0.01028 -0.00651 -3.09445 D4 0.00367 0.00000 -0.00102 0.00070 -0.00033 0.00334 D5 0.04910 -0.00052 0.00289 -0.01108 -0.00820 0.04090 D6 2.16176 -0.00072 0.00341 -0.00857 -0.00516 2.15660 D7 -2.09003 -0.00024 0.00277 -0.01049 -0.00774 -2.09776 D8 3.14126 0.00006 -0.00067 -0.00250 -0.00319 3.13808 D9 -1.02926 -0.00014 -0.00015 0.00001 -0.00015 -1.02941 D10 1.00214 0.00034 -0.00078 -0.00191 -0.00272 0.99941 D11 -3.14095 -0.00008 0.00038 -0.00068 -0.00028 -3.14123 D12 1.02759 0.00008 0.00073 -0.00134 -0.00059 1.02700 D13 -0.99839 -0.00034 -0.00057 -0.00237 -0.00291 -1.00130 D14 -0.04555 0.00051 -0.00405 0.00945 0.00540 -0.04015 D15 -2.16020 0.00067 -0.00370 0.00879 0.00509 -2.15510 D16 2.09701 0.00025 -0.00500 0.00776 0.00277 2.09978 D17 1.24889 0.00016 -0.00439 -0.00244 -0.00683 1.24206 D18 -0.98138 0.00030 0.00087 -0.00045 0.00041 -0.98097 D19 -3.01075 0.00086 0.00066 -0.00284 -0.00214 -3.01289 D20 -0.89335 -0.00014 -0.00480 -0.00469 -0.00950 -0.90285 D21 -3.12362 0.00000 0.00046 -0.00270 -0.00226 -3.12588 D22 1.13020 0.00056 0.00025 -0.00509 -0.00481 1.12539 D23 -3.01561 -0.00051 -0.00489 -0.00436 -0.00927 -3.02488 D24 1.03731 -0.00038 0.00037 -0.00236 -0.00203 1.03528 D25 -0.99206 0.00018 0.00016 -0.00475 -0.00458 -0.99664 D26 0.93197 0.00029 0.00524 0.00785 0.01309 0.94505 D27 -1.19369 0.00013 0.00975 0.01288 0.02263 -1.17106 D28 3.05293 0.00022 0.00610 0.00956 0.01565 3.06859 D29 3.10082 0.00009 0.00518 0.00766 0.01285 3.11367 D30 0.97517 -0.00007 0.00969 0.01269 0.02239 0.99756 D31 -1.06140 0.00002 0.00604 0.00938 0.01542 -1.04598 D32 -1.05977 0.00006 0.00542 0.00718 0.01261 -1.04716 D33 3.09776 -0.00010 0.00993 0.01221 0.02215 3.11991 D34 1.06120 -0.00001 0.00628 0.00890 0.01517 1.07637 D35 0.96965 -0.00028 0.00114 -0.00167 -0.00052 0.96913 D36 -1.25449 -0.00008 0.00532 -0.00041 0.00491 -1.24958 D37 3.00261 -0.00043 0.00132 -0.00162 -0.00034 3.00226 D38 3.11828 -0.00018 0.00081 -0.00105 -0.00022 3.11806 D39 0.89413 0.00002 0.00500 0.00021 0.00522 0.89935 D40 -1.13195 -0.00034 0.00100 -0.00100 -0.00004 -1.13200 D41 -1.04268 0.00027 0.00022 -0.00247 -0.00222 -1.04490 D42 3.01636 0.00047 0.00441 -0.00120 0.00322 3.01958 D43 0.99027 0.00012 0.00041 -0.00242 -0.00204 0.98823 D44 1.14478 0.00002 0.00360 0.00652 0.01012 1.15490 D45 -3.09945 -0.00010 0.00679 0.00897 0.01577 -3.08368 D46 -0.97081 -0.00020 0.00607 0.00700 0.01306 -0.95774 D47 -1.02561 0.00039 0.00335 0.00741 0.01075 -1.01487 D48 1.01334 0.00027 0.00654 0.00985 0.01639 1.02974 D49 -3.14120 0.00017 0.00582 0.00788 0.01369 -3.12751 D50 3.13840 0.00036 0.00292 0.00739 0.01029 -3.13449 D51 -1.10583 0.00024 0.00611 0.00983 0.01594 -1.08989 D52 1.02281 0.00014 0.00539 0.00787 0.01324 1.03605 D53 0.00903 0.00002 -0.00180 0.00106 -0.00074 0.00829 D54 2.20791 -0.00001 -0.00485 0.00122 -0.00361 2.20429 D55 -2.07774 -0.00049 -0.00488 -0.00204 -0.00690 -2.08464 D56 -2.19631 0.00008 0.00214 0.00111 0.00324 -2.19307 D57 0.00256 0.00005 -0.00090 0.00127 0.00037 0.00294 D58 2.00010 -0.00043 -0.00093 -0.00199 -0.00292 1.99718 D59 2.09685 0.00065 0.00177 0.00406 0.00584 2.10269 D60 -1.98746 0.00062 -0.00128 0.00423 0.00297 -1.98449 D61 0.01007 0.00014 -0.00131 0.00096 -0.00031 0.00976 D62 1.94790 -0.00093 0.00783 -0.02244 -0.01461 1.93329 D63 -2.23396 -0.00015 0.01003 -0.02135 -0.01127 -2.24522 D64 -0.12719 -0.00047 0.00642 -0.02471 -0.01827 -0.14546 D65 -1.96716 0.00091 -0.00444 0.02314 0.01873 -1.94843 D66 0.10897 0.00071 -0.00407 0.02316 0.01909 0.12806 D67 2.21705 0.00037 -0.00676 0.02047 0.01370 2.23075 D68 0.02594 -0.00009 -0.00733 -0.00918 -0.01652 0.00942 D69 2.14494 -0.00007 -0.00957 -0.01281 -0.02238 2.12257 D70 -2.07587 -0.00022 -0.00834 -0.01141 -0.01974 -2.09561 D71 -2.08281 -0.00010 -0.00682 -0.00963 -0.01646 -2.09926 D72 0.03620 -0.00008 -0.00906 -0.01326 -0.02231 0.01388 D73 2.09856 -0.00024 -0.00783 -0.01185 -0.01967 2.07889 D74 2.13499 0.00011 -0.00799 -0.01073 -0.01874 2.11625 D75 -2.02919 0.00013 -0.01023 -0.01436 -0.02459 -2.05379 D76 0.03318 -0.00003 -0.00900 -0.01295 -0.02195 0.01122 D77 -0.19202 -0.00066 0.00901 -0.03922 -0.03016 -0.22218 D78 1.87197 0.00025 0.00881 -0.03343 -0.02467 1.84730 D79 -2.23572 0.00052 0.01516 -0.02720 -0.01207 -2.24779 D80 0.19954 0.00067 -0.00982 0.03976 0.02985 0.22938 D81 -1.86728 0.00112 -0.01279 0.03395 0.02116 -1.84612 D82 2.25840 -0.00256 -0.01504 0.02887 0.01388 2.27228 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.042767 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-1.382188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.009452 -1.108446 -0.034227 2 1 0 -7.086422 -1.162660 -0.018669 3 6 0 -5.274615 0.013848 -0.112833 4 1 0 -5.655209 1.020852 -0.172320 5 6 0 -3.774627 -0.208608 -0.054168 6 1 0 -3.190951 0.729657 -0.120318 7 6 0 -5.200296 -2.385356 0.102909 8 1 0 -5.824665 -3.296732 0.169526 9 6 0 -3.441969 -1.143787 -1.249131 10 1 0 -3.537837 -0.618360 -2.218096 11 6 0 -4.285396 -2.444356 -1.153102 12 1 0 -4.865719 -2.670313 -2.068811 13 6 0 -4.310173 -2.243323 1.364959 14 1 0 -4.945206 -2.207626 2.263401 15 1 0 -3.666066 -3.135832 1.454865 16 6 0 -3.457768 -0.954085 1.266859 17 1 0 -3.666887 -0.297429 2.124100 18 1 0 -2.379286 -1.193732 1.295496 19 8 0 -3.332338 -3.518424 -1.051814 20 8 0 -2.067561 -1.573455 -1.208974 21 6 0 -2.007801 -2.969868 -0.905172 22 1 0 -1.671579 -3.095054 0.136315 23 1 0 -1.347661 -3.436958 -1.651497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078446 0.000000 3 C 1.343765 2.162332 0.000000 4 H 2.162976 2.615283 1.078169 0.000000 5 C 2.409262 3.446659 1.517529 2.249916 0.000000 6 H 3.366003 4.331961 2.203201 2.481948 1.106976 7 C 1.517906 2.251053 2.410030 3.447456 2.606805 8 H 2.205507 2.486305 3.367821 4.334410 3.713381 9 C 2.840635 3.846612 2.447424 3.277745 1.553434 10 H 3.334418 4.210249 2.801467 3.369789 2.215074 11 C 2.451307 3.282595 2.846662 3.853050 2.543052 12 H 2.808396 3.377517 3.346306 4.224295 3.362924 13 C 2.476533 3.284786 2.865107 3.850609 2.537872 14 H 2.760418 3.299182 3.269548 4.106083 3.276805 15 H 3.437899 4.214683 3.868539 4.886968 3.295088 16 C 2.868404 3.855284 2.478180 3.286391 1.549596 17 H 3.286903 4.127142 2.772282 3.311319 2.182738 18 H 3.866981 4.887241 3.438688 4.217884 2.176933 19 O 3.743049 4.550842 4.138970 5.174386 3.485082 20 O 4.139417 5.174413 3.742493 4.547120 2.471935 21 C 4.498516 5.462992 4.494713 5.455869 3.386804 22 H 4.774184 5.751408 4.765419 5.736309 3.576403 23 H 5.456173 6.385291 5.449452 6.372991 4.343256 6 7 8 9 10 6 H 0.000000 7 C 3.713570 0.000000 8 H 4.819987 1.106743 0.000000 9 C 2.201595 2.541893 3.510698 0.000000 10 H 2.517569 3.357545 4.254879 1.106416 0.000000 11 C 3.512665 1.555020 2.201190 1.553085 2.242169 12 H 4.261604 2.215741 2.514384 2.242592 2.448687 13 C 3.506753 1.550891 2.198276 2.965843 4.009400 14 H 4.169791 2.182747 2.518712 3.966025 4.958858 15 H 4.201065 2.178271 2.517446 3.366016 4.454745 16 C 2.197826 2.537660 3.506328 2.523181 3.502005 17 H 2.513729 3.285726 4.179974 3.485053 4.355952 18 H 2.522451 3.286386 4.190591 2.758064 3.744146 19 O 4.351307 2.471133 2.784333 2.385342 3.132541 20 O 2.784153 3.492027 4.357267 1.440565 2.022930 21 C 3.962617 3.398516 3.978726 2.347280 3.097478 22 H 4.123441 3.599532 4.158112 2.976774 3.893608 23 H 4.806549 4.361950 4.835220 3.131559 3.614195 11 12 13 14 15 11 C 0.000000 12 H 1.107408 0.000000 13 C 2.526195 3.504530 0.000000 14 H 3.487676 4.357574 1.100790 0.000000 15 H 2.768249 3.751289 1.104324 1.775246 0.000000 16 C 2.960083 4.006801 1.548661 2.185619 2.199717 17 H 3.966346 4.964703 2.185546 2.302684 2.916232 18 H 3.345587 4.436350 2.198816 2.923828 2.335156 19 O 1.439514 2.026038 2.902213 3.912823 2.557575 20 O 2.383356 3.126037 3.478961 4.554164 3.477396 21 C 2.350547 3.100239 3.313953 4.387393 2.889146 22 H 2.986310 3.904550 3.032687 4.003581 2.391279 23 H 3.140692 3.624724 4.393205 5.457107 3.887823 16 17 18 19 20 16 C 0.000000 17 H 1.099904 0.000000 18 H 1.105158 1.774221 0.000000 19 O 3.459452 4.535764 3.438367 0.000000 20 O 2.906209 3.910942 2.552202 2.325353 0.000000 21 C 3.299016 4.367034 2.852298 1.441116 1.430328 22 H 3.008712 3.969792 2.336573 2.085429 2.069268 23 H 4.374245 5.430524 3.844618 2.074897 2.046150 21 22 23 21 C 0.000000 22 H 1.101550 0.000000 23 H 1.100436 1.848809 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 -2.025610 -0.659059 -0.669184 2 1 0 -2.820297 -1.287592 -1.038596 3 6 0 -2.019761 0.684644 -0.657669 4 1 0 -2.807474 1.327564 -1.016291 5 6 0 -0.790002 1.304903 -0.020595 6 1 0 -0.808195 2.411728 -0.022543 7 6 0 -0.803482 -1.301803 -0.038850 8 1 0 -0.830284 -2.408094 -0.055722 9 6 0 0.419017 0.777415 -0.841074 10 1 0 0.455949 1.229010 -1.850458 11 6 0 0.416463 -0.775657 -0.846928 12 1 0 0.454936 -1.219655 -1.860702 13 6 0 -0.700122 -0.783162 1.419091 14 1 0 -1.554672 -1.154493 2.005263 15 1 0 0.216001 -1.189584 1.882849 16 6 0 -0.684062 0.765389 1.428180 17 1 0 -1.521619 1.147823 2.029871 18 1 0 0.246831 1.145365 1.886907 19 8 0 1.656595 -1.168148 -0.230305 20 8 0 1.668380 1.157173 -0.232714 21 6 0 2.318489 -0.001604 0.296844 22 1 0 2.227507 0.007771 1.394590 23 1 0 3.355928 0.011571 -0.069905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9997047 1.1853583 1.0793177 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 389.2035378293 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000452 0.000203 -0.001359 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113300915495 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.001292043 0.001479295 0.002056847 2 1 0.000204810 -0.000236053 -0.001006828 3 6 -0.000889719 -0.001833264 0.002125425 4 1 0.000053724 -0.000131075 -0.000976769 5 6 -0.000328177 -0.000021793 -0.000679244 6 1 -0.000123954 0.000180118 -0.000221000 7 6 0.000563616 0.000332578 -0.000707647 8 1 -0.000437487 0.000182650 -0.000171927 9 6 -0.000933494 0.002906121 -0.000755524 10 1 0.000272129 0.000343079 -0.000501946 11 6 -0.004017101 0.000210741 0.000102908 12 1 0.000231776 -0.000439903 -0.000043650 13 6 0.001224517 0.002636021 -0.001321967 14 1 -0.000649999 -0.000868080 0.001024859 15 1 0.000051564 0.000050967 0.000373222 16 6 -0.001399938 -0.002899475 -0.000462172 17 1 0.000397434 0.001290230 0.001122538 18 1 -0.000195463 0.000152882 0.000492663 19 8 0.004501956 -0.000596275 -0.001116534 20 8 0.000501842 0.003332397 -0.002020898 21 6 0.003194047 -0.004375876 0.003521073 22 1 -0.001512523 -0.000613347 -0.000075582 23 1 -0.002001603 -0.001081937 -0.000757847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501956 RMS 0.001529799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005305402 RMS 0.000764672 Search for a local minimum. Step number 36 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 34 35 36 DE= -2.03D-04 DEPred=-1.38D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 6.9095D-01 3.6133D-01 Trust test= 1.47D+00 RLast= 1.20D-01 DXMaxT set to 4.11D-01 ITU= 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00135 0.00623 0.00810 0.01358 0.01402 Eigenvalues --- 0.01670 0.02143 0.03385 0.03402 0.04067 Eigenvalues --- 0.04151 0.04839 0.04955 0.05262 0.05521 Eigenvalues --- 0.05550 0.05588 0.06073 0.06883 0.07014 Eigenvalues --- 0.07503 0.08051 0.08509 0.08637 0.08857 Eigenvalues --- 0.08975 0.09408 0.10087 0.10436 0.10649 Eigenvalues --- 0.11085 0.12505 0.13619 0.15947 0.15996 Eigenvalues --- 0.16667 0.18686 0.19695 0.22821 0.24033 Eigenvalues --- 0.24284 0.26616 0.27540 0.31401 0.33093 Eigenvalues --- 0.35266 0.37043 0.37224 0.37233 0.37236 Eigenvalues --- 0.37253 0.37351 0.37467 0.38022 0.38136 Eigenvalues --- 0.39839 0.43283 0.45142 0.49377 0.58159 Eigenvalues --- 0.60652 0.74406 0.81979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-1.23373127D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.90853 -0.90853 Iteration 1 RMS(Cart)= 0.01037626 RMS(Int)= 0.00010561 Iteration 2 RMS(Cart)= 0.00010207 RMS(Int)= 0.00006229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03797 -0.00021 0.00015 -0.00020 -0.00005 2.03791 R2 2.53935 -0.00174 0.00038 -0.00122 -0.00080 2.53855 R3 2.86843 -0.00058 0.00063 -0.00232 -0.00167 2.86675 R4 2.03744 -0.00009 -0.00039 -0.00011 -0.00050 2.03695 R5 2.86771 -0.00022 0.00065 -0.00137 -0.00071 2.86701 R6 2.09188 0.00010 0.00078 -0.00005 0.00073 2.09261 R7 2.93556 0.00068 -0.00029 0.00015 -0.00015 2.93542 R8 2.92831 0.00078 -0.00050 0.00069 0.00019 2.92850 R9 2.09144 0.00009 0.00032 0.00000 0.00032 2.09176 R10 2.93856 0.00016 -0.00017 -0.00060 -0.00079 2.93777 R11 2.93076 0.00023 0.00006 0.00003 0.00010 2.93086 R12 2.09082 0.00058 0.00035 0.00044 0.00079 2.09162 R13 2.93490 0.00121 0.00332 0.00312 0.00641 2.94132 R14 2.72227 0.00238 -0.00305 0.00310 0.00006 2.72233 R15 2.09270 0.00000 0.00080 -0.00035 0.00044 2.09314 R16 2.72029 0.00303 -0.00178 0.00126 -0.00052 2.71977 R17 2.08019 0.00118 -0.00099 0.00179 0.00079 2.08099 R18 2.08687 0.00002 -0.00098 0.00025 -0.00073 2.08614 R19 2.92654 -0.00148 0.00124 -0.00198 -0.00073 2.92581 R20 2.07852 0.00157 0.00019 0.00252 0.00271 2.08123 R21 2.08845 -0.00021 -0.00184 -0.00026 -0.00210 2.08635 R22 2.72331 -0.00199 -0.00059 0.00176 0.00117 2.72448 R23 2.70293 0.00531 0.00786 0.00149 0.00934 2.71227 R24 2.08163 -0.00046 -0.00203 -0.00079 -0.00283 2.07880 R25 2.07952 -0.00023 -0.00229 -0.00043 -0.00272 2.07680 A1 2.20053 0.00002 -0.00128 0.00103 -0.00028 2.20025 A2 2.08145 -0.00028 -0.00021 -0.00081 -0.00105 2.08041 A3 2.00023 0.00029 0.00170 0.00011 0.00179 2.00202 A4 2.20216 -0.00008 0.00014 0.00039 0.00052 2.20268 A5 1.99966 0.00020 -0.00131 0.00015 -0.00117 1.99848 A6 2.08056 -0.00009 0.00139 -0.00043 0.00094 2.08150 A7 1.97645 0.00029 0.00224 -0.00056 0.00169 1.97813 A8 1.84438 0.00019 0.00059 -0.00035 0.00025 1.84462 A9 1.88136 -0.00090 -0.00338 -0.00182 -0.00523 1.87613 A10 1.92984 -0.00048 -0.00115 -0.00108 -0.00223 1.92761 A11 1.92931 0.00014 -0.00113 0.00092 -0.00019 1.92912 A12 1.89903 0.00079 0.00296 0.00297 0.00592 1.90495 A13 1.97952 0.00009 -0.00122 -0.00200 -0.00322 1.97630 A14 1.84687 0.00026 0.00042 0.00012 0.00055 1.84742 A15 1.87804 -0.00083 0.00246 -0.00119 0.00125 1.87929 A16 1.92761 -0.00048 0.00257 -0.00043 0.00215 1.92976 A17 1.92861 0.00018 -0.00109 0.00127 0.00020 1.92881 A18 1.89978 0.00081 -0.00322 0.00234 -0.00091 1.89886 A19 1.94898 0.00016 -0.00015 0.00077 0.00060 1.94958 A20 1.91800 -0.00056 0.00106 -0.00124 -0.00020 1.91780 A21 1.94166 0.00081 0.00511 0.00001 0.00525 1.94691 A22 1.98753 0.00029 -0.00553 0.00159 -0.00391 1.98362 A23 1.82216 -0.00014 0.00091 -0.00048 0.00040 1.82255 A24 1.84069 -0.00053 -0.00111 -0.00070 -0.00195 1.83875 A25 1.91525 -0.00028 -0.00149 -0.00059 -0.00206 1.91319 A26 1.94692 0.00016 0.00091 0.00136 0.00224 1.94916 A27 1.94014 0.00042 0.00647 0.00068 0.00719 1.94733 A28 1.98704 0.00011 -0.00341 0.00143 -0.00198 1.98506 A29 1.84380 -0.00017 -0.00226 -0.00049 -0.00285 1.84094 A30 1.82646 -0.00021 0.00012 -0.00254 -0.00241 1.82405 A31 1.91351 -0.00028 0.00143 -0.00059 0.00086 1.91437 A32 1.90392 0.00018 -0.00082 0.00108 0.00029 1.90420 A33 1.91835 0.00020 0.00008 -0.00001 -0.00001 1.91834 A34 1.87155 -0.00027 0.00398 -0.00266 0.00130 1.87285 A35 1.92009 0.00038 -0.00294 0.00234 -0.00056 1.91953 A36 1.93578 -0.00022 -0.00160 -0.00024 -0.00182 1.93396 A37 1.91978 -0.00008 0.00037 -0.00010 0.00017 1.91995 A38 1.91594 -0.00021 -0.00101 -0.00140 -0.00240 1.91354 A39 1.90281 0.00023 0.00173 0.00148 0.00323 1.90605 A40 1.92089 0.00047 -0.00664 0.00194 -0.00468 1.91621 A41 1.93368 -0.00011 0.00080 0.00019 0.00101 1.93469 A42 1.87004 -0.00031 0.00491 -0.00217 0.00273 1.87277 A43 1.90886 0.00158 0.00361 0.00000 0.00322 1.91208 A44 1.91450 0.00019 0.00113 -0.00034 0.00046 1.91496 A45 1.88768 -0.00116 -0.00801 -0.00094 -0.00928 1.87840 A46 1.91079 -0.00087 0.00853 -0.00330 0.00524 1.91604 A47 1.89735 -0.00197 -0.00518 -0.00618 -0.01137 1.88598 A48 1.90130 0.00141 0.00397 0.00113 0.00515 1.90645 A49 1.87068 0.00137 -0.00776 0.00622 -0.00160 1.86907 A50 1.99313 0.00113 0.00741 0.00307 0.01048 2.00361 D1 -0.00080 0.00002 -0.00096 0.00182 0.00086 0.00006 D2 3.09699 0.00054 0.00466 0.00502 0.00966 3.10665 D3 -3.09445 -0.00054 -0.00592 -0.00639 -0.01229 -3.10674 D4 0.00334 -0.00003 -0.00030 -0.00319 -0.00349 -0.00015 D5 0.04090 -0.00038 -0.00745 -0.00520 -0.01265 0.02825 D6 2.15660 -0.00075 -0.00469 -0.00684 -0.01152 2.14507 D7 -2.09776 -0.00008 -0.00703 -0.00466 -0.01170 -2.10947 D8 3.13808 0.00015 -0.00289 0.00246 -0.00046 3.13762 D9 -1.02941 -0.00022 -0.00014 0.00082 0.00067 -1.02874 D10 0.99941 0.00045 -0.00248 0.00300 0.00049 0.99990 D11 -3.14123 -0.00008 -0.00026 0.00123 0.00100 -3.14023 D12 1.02700 0.00021 -0.00054 0.00313 0.00260 1.02960 D13 -1.00130 -0.00036 -0.00264 0.00074 -0.00187 -1.00317 D14 -0.04015 0.00039 0.00491 0.00421 0.00913 -0.03101 D15 -2.15510 0.00069 0.00463 0.00611 0.01074 -2.14437 D16 2.09978 0.00011 0.00252 0.00372 0.00627 2.10604 D17 1.24206 0.00030 -0.00620 0.00253 -0.00367 1.23839 D18 -0.98097 0.00023 0.00037 0.00082 0.00117 -0.97980 D19 -3.01289 0.00074 -0.00194 0.00243 0.00055 -3.01234 D20 -0.90285 0.00011 -0.00863 0.00405 -0.00459 -0.90744 D21 -3.12588 0.00004 -0.00205 0.00234 0.00025 -3.12563 D22 1.12539 0.00055 -0.00437 0.00395 -0.00037 1.12502 D23 -3.02488 -0.00028 -0.00842 0.00165 -0.00679 -3.03167 D24 1.03528 -0.00035 -0.00184 -0.00006 -0.00195 1.03333 D25 -0.99664 0.00016 -0.00416 0.00155 -0.00257 -0.99921 D26 0.94505 0.00022 0.01189 0.00288 0.01476 0.95981 D27 -1.17106 -0.00018 0.02056 0.00144 0.02199 -1.14907 D28 3.06859 0.00018 0.01422 0.00399 0.01819 3.08678 D29 3.11367 0.00006 0.01167 0.00155 0.01324 3.12691 D30 0.99756 -0.00034 0.02035 0.00011 0.02047 1.01803 D31 -1.04598 0.00002 0.01401 0.00267 0.01667 -1.02931 D32 -1.04716 0.00007 0.01145 0.00273 0.01420 -1.03296 D33 3.11991 -0.00033 0.02012 0.00129 0.02144 3.14135 D34 1.07637 0.00003 0.01378 0.00385 0.01764 1.09401 D35 0.96913 -0.00015 -0.00047 0.00172 0.00127 0.97040 D36 -1.24958 -0.00019 0.00447 -0.00072 0.00376 -1.24582 D37 3.00226 -0.00029 -0.00031 0.00117 0.00077 3.00303 D38 3.11806 -0.00016 -0.00020 -0.00088 -0.00104 3.11701 D39 0.89935 -0.00020 0.00474 -0.00332 0.00145 0.90080 D40 -1.13200 -0.00030 -0.00004 -0.00143 -0.00154 -1.13354 D41 -1.04490 0.00028 -0.00201 0.00193 -0.00003 -1.04494 D42 3.01958 0.00024 0.00293 -0.00051 0.00246 3.02204 D43 0.98823 0.00015 -0.00185 0.00138 -0.00053 0.98770 D44 1.15490 0.00015 0.00919 0.00359 0.01278 1.16768 D45 -3.08368 -0.00023 0.01432 0.00067 0.01501 -3.06867 D46 -0.95774 -0.00026 0.01187 0.00107 0.01293 -0.94481 D47 -1.01487 0.00048 0.00976 0.00606 0.01581 -0.99905 D48 1.02974 0.00010 0.01489 0.00315 0.01805 1.04778 D49 -3.12751 0.00007 0.01244 0.00354 0.01597 -3.11154 D50 -3.13449 0.00044 0.00935 0.00429 0.01362 -3.12087 D51 -1.08989 0.00006 0.01448 0.00137 0.01585 -1.07404 D52 1.03605 0.00003 0.01203 0.00177 0.01377 1.04982 D53 0.00829 0.00000 -0.00068 -0.00205 -0.00272 0.00557 D54 2.20429 0.00006 -0.00328 0.00037 -0.00289 2.20140 D55 -2.08464 -0.00025 -0.00627 -0.00226 -0.00852 -2.09317 D56 -2.19307 0.00001 0.00295 -0.00330 -0.00036 -2.19343 D57 0.00294 0.00008 0.00034 -0.00088 -0.00053 0.00241 D58 1.99718 -0.00024 -0.00265 -0.00351 -0.00616 1.99102 D59 2.10269 0.00036 0.00531 -0.00309 0.00228 2.10497 D60 -1.98449 0.00042 0.00270 -0.00067 0.00211 -1.98238 D61 0.00976 0.00011 -0.00029 -0.00330 -0.00352 0.00624 D62 1.93329 -0.00070 -0.01328 -0.00503 -0.01836 1.91493 D63 -2.24522 -0.00017 -0.01024 -0.00439 -0.01460 -2.25983 D64 -0.14546 -0.00015 -0.01660 -0.00314 -0.01974 -0.16520 D65 -1.94843 0.00060 0.01702 0.00916 0.02629 -1.92214 D66 0.12806 0.00039 0.01734 0.00853 0.02594 0.15400 D67 2.23075 0.00032 0.01245 0.00871 0.02122 2.25198 D68 0.00942 -0.00004 -0.01501 -0.00346 -0.01847 -0.00905 D69 2.12257 -0.00004 -0.02033 -0.00402 -0.02435 2.09822 D70 -2.09561 -0.00021 -0.01793 -0.00537 -0.02329 -2.11890 D71 -2.09926 -0.00006 -0.01495 -0.00422 -0.01918 -2.11844 D72 0.01388 -0.00006 -0.02027 -0.00478 -0.02505 -0.01117 D73 2.07889 -0.00022 -0.01787 -0.00613 -0.02399 2.05490 D74 2.11625 0.00017 -0.01702 -0.00226 -0.01930 2.09695 D75 -2.05379 0.00017 -0.02234 -0.00282 -0.02518 -2.07896 D76 0.01122 0.00001 -0.01995 -0.00417 -0.02412 -0.01290 D77 -0.22218 -0.00029 -0.02740 -0.01078 -0.03801 -0.26019 D78 1.84730 0.00024 -0.02241 -0.01183 -0.03429 1.81301 D79 -2.24779 -0.00025 -0.01096 -0.01435 -0.02538 -2.27316 D80 0.22938 0.00029 0.02712 0.00848 0.03540 0.26478 D81 -1.84612 0.00121 0.01922 0.01234 0.03156 -1.81456 D82 2.27228 -0.00188 0.01261 0.00403 0.01662 2.28890 Item Value Threshold Converged? Maximum Force 0.005305 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.043852 0.001800 NO RMS Displacement 0.010375 0.001200 NO Predicted change in Energy=-1.324585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.005179 -1.107630 -0.027932 2 1 0 -7.082141 -1.162677 -0.017673 3 6 0 -5.271423 0.014631 -0.109753 4 1 0 -5.652200 1.020809 -0.176824 5 6 0 -3.771786 -0.208638 -0.055002 6 1 0 -3.185953 0.728635 -0.122573 7 6 0 -5.197576 -2.385080 0.103402 8 1 0 -5.825909 -3.293717 0.172908 9 6 0 -3.442086 -1.142043 -1.252069 10 1 0 -3.543345 -0.616475 -2.220889 11 6 0 -4.289010 -2.444441 -1.156667 12 1 0 -4.872648 -2.664778 -2.071921 13 6 0 -4.299952 -2.247560 1.360697 14 1 0 -4.928519 -2.225536 2.264624 15 1 0 -3.646377 -3.133979 1.436698 16 6 0 -3.459295 -0.950615 1.269152 17 1 0 -3.690093 -0.295523 2.123866 18 1 0 -2.379810 -1.178205 1.311981 19 8 0 -3.334295 -3.517998 -1.070615 20 8 0 -2.069022 -1.576870 -1.221481 21 6 0 -2.010538 -2.973786 -0.897122 22 1 0 -1.694702 -3.089664 0.150227 23 1 0 -1.347625 -3.448907 -1.633737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078417 0.000000 3 C 1.343340 2.161766 0.000000 4 H 2.162642 2.614895 1.077907 0.000000 5 C 2.407689 3.445292 1.517155 2.249964 0.000000 6 H 3.365838 4.332246 2.204349 2.484086 1.107361 7 C 1.517020 2.249559 2.410291 3.447505 2.606697 8 H 2.202601 2.481083 3.366381 4.332162 3.713365 9 C 2.840623 3.843717 2.447296 3.273940 1.553357 10 H 3.333304 4.204233 2.800258 3.362465 2.215758 11 C 2.450783 3.277469 2.847490 3.850498 2.545585 12 H 2.808064 3.370179 3.344901 4.216948 3.363404 13 C 2.477000 3.288989 2.867663 3.856784 2.537788 14 H 2.768524 3.313101 3.282316 4.125911 3.284292 15 H 3.437322 4.219681 3.866010 4.887642 3.286110 16 C 2.861574 3.850442 2.473234 3.284233 1.549698 17 H 3.263338 4.104161 2.754243 3.297843 2.182129 18 H 3.865701 4.886731 3.435930 4.214349 2.178601 19 O 3.745755 4.550008 4.141882 5.174197 3.489231 20 O 4.139815 5.172240 3.744888 4.547351 2.476315 21 C 4.493905 5.456621 4.492657 5.453194 3.384850 22 H 4.747674 5.724157 4.743118 5.715308 3.557627 23 H 5.454630 6.381472 5.451130 6.374192 4.343766 6 7 8 9 10 6 H 0.000000 7 C 3.713881 0.000000 8 H 4.820373 1.106913 0.000000 9 C 2.200183 2.542476 3.513242 0.000000 10 H 2.517932 3.356600 4.255347 1.106836 0.000000 11 C 3.514897 1.554602 2.202520 1.556477 2.242775 12 H 4.261473 2.217169 2.518636 2.244412 2.446381 13 C 3.506968 1.550945 2.198598 2.963891 4.007574 14 H 4.178801 2.183741 2.514278 3.968699 4.962621 15 H 4.190836 2.178244 2.524489 3.352463 4.441439 16 C 2.198067 2.537377 3.506100 2.528536 3.507006 17 H 2.519831 3.274298 4.166187 3.489275 4.359064 18 H 2.518701 3.294998 4.201009 2.775625 3.761718 19 O 4.353697 2.476617 2.793705 2.385310 3.128205 20 O 2.787559 3.492329 4.359596 1.440595 2.023561 21 C 3.960991 3.391878 3.975472 2.351723 3.107856 22 H 4.108243 3.573340 4.136305 2.968672 3.893114 23 H 4.807799 4.355629 4.831467 3.139117 3.631611 11 12 13 14 15 11 C 0.000000 12 H 1.107643 0.000000 13 C 2.525075 3.504985 0.000000 14 H 3.487423 4.359091 1.101210 0.000000 15 H 2.759345 3.746238 1.103936 1.776125 0.000000 16 C 2.967244 4.012317 1.548274 2.185179 2.197760 17 H 3.967171 4.961495 2.182843 2.297490 2.920778 18 H 3.367881 4.458132 2.198372 2.915536 2.333409 19 O 1.439240 2.024137 2.908227 3.916098 2.555676 20 O 2.384371 3.125238 3.477717 4.555262 3.461004 21 C 2.353510 3.109231 3.296448 4.367050 2.854531 22 H 2.975688 3.901002 2.993611 3.959162 2.337949 23 H 3.144566 3.637671 4.373341 5.432923 3.848508 16 17 18 19 20 16 C 0.000000 17 H 1.101340 0.000000 18 H 1.104047 1.776267 0.000000 19 O 3.475857 4.551444 3.473102 0.000000 20 O 2.920326 3.932056 2.583400 2.321993 0.000000 21 C 3.299221 4.372684 2.870646 1.441735 1.435272 22 H 2.990203 3.960310 2.339385 2.088586 2.076113 23 H 4.373486 5.436043 3.859890 2.066092 2.048144 21 22 23 21 C 0.000000 22 H 1.100054 0.000000 23 H 1.098998 1.852579 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 -2.022148 -0.666099 -0.665052 2 1 0 -2.810720 -1.298969 -1.040036 3 6 0 -2.020929 0.677233 -0.660446 4 1 0 -2.806598 1.315904 -1.030184 5 6 0 -0.793862 1.303211 -0.024665 6 1 0 -0.813514 2.410385 -0.029979 7 6 0 -0.798226 -1.303462 -0.034867 8 1 0 -0.826370 -2.409937 -0.048130 9 6 0 0.417451 0.778122 -0.843150 10 1 0 0.451726 1.224338 -1.855476 11 6 0 0.419337 -0.778350 -0.846401 12 1 0 0.457133 -1.222032 -1.860595 13 6 0 -0.691612 -0.779942 1.421152 14 1 0 -1.536802 -1.161206 2.015253 15 1 0 0.234036 -1.170526 1.878640 16 6 0 -0.696919 0.768313 1.426558 17 1 0 -1.552395 1.136232 2.014559 18 1 0 0.219883 1.162755 1.898586 19 8 0 1.665986 -1.162207 -0.238181 20 8 0 1.668883 1.159784 -0.240186 21 6 0 2.312784 0.002464 0.312994 22 1 0 2.195657 0.010736 1.406764 23 1 0 3.353767 0.012758 -0.039206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9977883 1.1844874 1.0796083 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 389.1510804954 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001224 0.000726 -0.001670 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113481685390 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 0.000556565 0.001434310 0.001162870 2 1 0.000092263 -0.000159990 -0.000618429 3 6 -0.000786991 -0.001465887 0.001359709 4 1 0.000013433 0.000016507 -0.000632997 5 6 0.000262650 0.000074807 -0.000536967 6 1 -0.000294296 0.000109296 -0.000129728 7 6 0.000815607 -0.000327461 -0.000253261 8 1 -0.000189285 0.000028559 -0.000234901 9 6 -0.001400412 0.001028054 -0.000558227 10 1 0.000558737 0.000334252 -0.000176279 11 6 -0.002711511 0.001641115 -0.000238696 12 1 0.000218854 -0.000498503 0.000224526 13 6 0.000937545 0.002582882 -0.001257659 14 1 -0.000539905 -0.000973958 0.000796782 15 1 -0.000072091 -0.000288973 0.000544070 16 6 -0.001614792 -0.002487818 -0.000301042 17 1 0.000878724 0.001164317 0.000732326 18 1 0.000093442 0.000163379 0.000420550 19 8 0.004002299 -0.001015807 -0.000097396 20 8 0.000915318 0.001300688 -0.000897818 21 6 0.000415260 -0.001296083 0.001384439 22 1 -0.001332389 -0.000350646 -0.000040868 23 1 -0.000819025 -0.001013042 -0.000651005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004002299 RMS 0.001050433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360180 RMS 0.000488880 Search for a local minimum. Step number 37 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 34 35 36 37 DE= -1.81D-04 DEPred=-1.32D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 6.9095D-01 4.2541D-01 Trust test= 1.36D+00 RLast= 1.42D-01 DXMaxT set to 4.25D-01 ITU= 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00128 0.00630 0.00848 0.01293 0.01405 Eigenvalues --- 0.01667 0.02147 0.03311 0.03501 0.04064 Eigenvalues --- 0.04174 0.04863 0.04955 0.05246 0.05534 Eigenvalues --- 0.05565 0.05614 0.06120 0.06866 0.07016 Eigenvalues --- 0.07406 0.08043 0.08514 0.08625 0.08817 Eigenvalues --- 0.08962 0.09443 0.10094 0.10332 0.10945 Eigenvalues --- 0.11137 0.12640 0.13402 0.15971 0.15998 Eigenvalues --- 0.16676 0.18596 0.19234 0.22698 0.24072 Eigenvalues --- 0.24246 0.26746 0.27728 0.31250 0.33586 Eigenvalues --- 0.35191 0.36999 0.37223 0.37234 0.37235 Eigenvalues --- 0.37266 0.37411 0.37565 0.37968 0.38133 Eigenvalues --- 0.39277 0.42839 0.45015 0.49144 0.58220 Eigenvalues --- 0.60048 0.65100 0.76035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-6.01192284D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04484 -1.64895 0.60411 Iteration 1 RMS(Cart)= 0.01228634 RMS(Int)= 0.00017648 Iteration 2 RMS(Cart)= 0.00020697 RMS(Int)= 0.00005677 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03791 -0.00009 -0.00016 0.00010 -0.00005 2.03786 R2 2.53855 -0.00127 -0.00109 0.00007 -0.00098 2.53757 R3 2.86675 0.00007 -0.00217 0.00357 0.00142 2.86817 R4 2.03695 0.00005 -0.00026 0.00022 -0.00004 2.03691 R5 2.86701 0.00008 -0.00117 0.00244 0.00128 2.86829 R6 2.09261 -0.00006 0.00024 -0.00012 0.00013 2.09273 R7 2.93542 0.00039 0.00004 0.00044 0.00047 2.93589 R8 2.92850 0.00067 0.00053 -0.00004 0.00048 2.92898 R9 2.09176 0.00007 0.00012 0.00030 0.00042 2.09218 R10 2.93777 -0.00002 -0.00071 -0.00001 -0.00072 2.93705 R11 2.93086 0.00014 0.00006 -0.00024 -0.00018 2.93068 R12 2.09162 0.00026 0.00059 -0.00038 0.00022 2.09183 R13 2.94132 0.00021 0.00449 -0.00273 0.00176 2.94308 R14 2.72233 0.00153 0.00209 0.00057 0.00267 2.72500 R15 2.09314 -0.00020 -0.00007 -0.00031 -0.00038 2.09276 R16 2.71977 0.00236 0.00064 0.00214 0.00278 2.72255 R17 2.08099 0.00094 0.00149 0.00044 0.00193 2.08292 R18 2.08614 0.00023 -0.00011 0.00024 0.00013 2.08627 R19 2.92581 -0.00104 -0.00159 -0.00183 -0.00344 2.92237 R20 2.08123 0.00108 0.00271 0.00035 0.00306 2.08429 R21 2.08635 0.00007 -0.00097 0.00005 -0.00092 2.08542 R22 2.72448 -0.00219 0.00162 -0.00288 -0.00129 2.72320 R23 2.71227 0.00226 0.00454 0.00081 0.00534 2.71761 R24 2.07880 -0.00038 -0.00160 -0.00051 -0.00211 2.07669 R25 2.07680 0.00038 -0.00132 0.00060 -0.00072 2.07608 A1 2.20025 0.00010 0.00056 0.00034 0.00085 2.20110 A2 2.08041 -0.00012 -0.00095 0.00062 -0.00038 2.08003 A3 2.00202 0.00004 0.00073 -0.00091 -0.00019 2.00183 A4 2.20268 -0.00004 0.00045 0.00016 0.00058 2.20327 A5 1.99848 0.00013 -0.00036 -0.00031 -0.00067 1.99781 A6 2.08150 -0.00008 0.00007 0.00036 0.00040 2.08190 A7 1.97813 0.00016 0.00027 -0.00040 -0.00011 1.97802 A8 1.84462 0.00009 -0.00013 0.00069 0.00055 1.84517 A9 1.87613 -0.00052 -0.00321 -0.00063 -0.00383 1.87230 A10 1.92761 -0.00030 -0.00156 -0.00005 -0.00161 1.92600 A11 1.92912 0.00006 0.00056 0.00027 0.00081 1.92993 A12 1.90495 0.00053 0.00422 0.00011 0.00435 1.90930 A13 1.97630 0.00009 -0.00255 0.00007 -0.00246 1.97384 A14 1.84742 0.00008 0.00030 -0.00094 -0.00067 1.84675 A15 1.87929 -0.00046 -0.00033 -0.00013 -0.00045 1.87884 A16 1.92976 -0.00034 0.00053 -0.00030 0.00024 1.93000 A17 1.92881 0.00007 0.00094 0.00031 0.00121 1.93002 A18 1.89886 0.00058 0.00119 0.00100 0.00221 1.90107 A19 1.94958 0.00005 0.00073 -0.00109 -0.00036 1.94922 A20 1.91780 -0.00035 -0.00092 0.00032 -0.00060 1.91720 A21 1.94691 0.00036 0.00208 0.00204 0.00420 1.95112 A22 1.98362 0.00037 -0.00041 0.00302 0.00263 1.98625 A23 1.82255 -0.00016 -0.00019 -0.00466 -0.00483 1.81772 A24 1.83875 -0.00025 -0.00130 0.00034 -0.00104 1.83770 A25 1.91319 -0.00005 -0.00116 0.00040 -0.00076 1.91243 A26 1.94916 0.00002 0.00174 -0.00079 0.00094 1.95010 A27 1.94733 0.00009 0.00321 0.00176 0.00503 1.95236 A28 1.98506 0.00020 0.00020 0.00240 0.00261 1.98767 A29 1.84094 -0.00014 -0.00148 -0.00152 -0.00310 1.83785 A30 1.82405 -0.00013 -0.00260 -0.00231 -0.00486 1.81919 A31 1.91437 -0.00027 -0.00005 -0.00028 -0.00034 1.91403 A32 1.90420 0.00010 0.00085 0.00060 0.00144 1.90564 A33 1.91834 0.00011 -0.00007 0.00054 0.00050 1.91884 A34 1.87285 -0.00037 -0.00128 -0.00333 -0.00461 1.86824 A35 1.91953 0.00051 0.00137 0.00147 0.00283 1.92235 A36 1.93396 -0.00010 -0.00084 0.00091 0.00006 1.93402 A37 1.91995 -0.00012 -0.00007 -0.00006 -0.00011 1.91984 A38 1.91354 -0.00027 -0.00184 -0.00039 -0.00222 1.91132 A39 1.90605 0.00018 0.00223 0.00049 0.00271 1.90875 A40 1.91621 0.00067 -0.00047 0.00201 0.00154 1.91775 A41 1.93469 -0.00005 0.00052 0.00106 0.00156 1.93625 A42 1.87277 -0.00042 -0.00041 -0.00318 -0.00359 1.86919 A43 1.91208 0.00049 0.00097 -0.00198 -0.00142 1.91066 A44 1.91496 -0.00024 -0.00027 -0.00366 -0.00426 1.91070 A45 1.87840 0.00011 -0.00437 -0.00214 -0.00680 1.87159 A46 1.91604 -0.00110 -0.00019 0.00051 0.00037 1.91641 A47 1.88598 -0.00127 -0.00843 0.00177 -0.00652 1.87946 A48 1.90645 0.00064 0.00274 0.00159 0.00438 1.91083 A49 1.86907 0.00087 0.00349 -0.00417 -0.00061 1.86846 A50 2.00361 0.00076 0.00602 0.00207 0.00806 2.01166 D1 0.00006 0.00002 0.00154 -0.00256 -0.00101 -0.00095 D2 3.10665 0.00038 0.00700 0.00484 0.01185 3.11849 D3 -3.10674 -0.00035 -0.00890 -0.00393 -0.01283 -3.11957 D4 -0.00015 0.00002 -0.00345 0.00347 0.00003 -0.00012 D5 0.02825 -0.00019 -0.00827 -0.00295 -0.01122 0.01703 D6 2.14507 -0.00050 -0.00892 -0.00392 -0.01283 2.13224 D7 -2.10947 0.00000 -0.00756 -0.00330 -0.01084 -2.12030 D8 3.13762 0.00016 0.00145 -0.00169 -0.00025 3.13737 D9 -1.02874 -0.00015 0.00080 -0.00266 -0.00187 -1.03061 D10 0.99990 0.00034 0.00216 -0.00204 0.00013 1.00003 D11 -3.14023 -0.00009 0.00122 -0.00245 -0.00123 -3.14146 D12 1.02960 0.00013 0.00308 -0.00262 0.00046 1.03007 D13 -1.00317 -0.00028 -0.00019 -0.00280 -0.00299 -1.00616 D14 -0.03101 0.00025 0.00628 0.00439 0.01067 -0.02035 D15 -2.14437 0.00047 0.00814 0.00421 0.01236 -2.13201 D16 2.10604 0.00005 0.00487 0.00403 0.00890 2.11495 D17 1.23839 0.00033 0.00029 0.00358 0.00388 1.24226 D18 -0.97980 0.00008 0.00097 0.00019 0.00116 -0.97864 D19 -3.01234 0.00040 0.00187 -0.00164 0.00029 -3.01205 D20 -0.90744 0.00026 0.00094 0.00366 0.00460 -0.90284 D21 -3.12563 0.00001 0.00163 0.00027 0.00188 -3.12375 D22 1.12502 0.00032 0.00252 -0.00157 0.00101 1.12603 D23 -3.03167 0.00003 -0.00150 0.00327 0.00178 -3.02989 D24 1.03333 -0.00022 -0.00081 -0.00012 -0.00094 1.03239 D25 -0.99921 0.00009 0.00008 -0.00195 -0.00181 -1.00102 D26 0.95981 0.00018 0.00751 0.00034 0.00785 0.96766 D27 -1.14907 -0.00040 0.00931 -0.00186 0.00743 -1.14164 D28 3.08678 0.00016 0.00955 0.00192 0.01147 3.09825 D29 3.12691 0.00007 0.00607 -0.00040 0.00568 3.13259 D30 1.01803 -0.00051 0.00786 -0.00260 0.00526 1.02329 D31 -1.02931 0.00005 0.00811 0.00119 0.00930 -1.02001 D32 -1.03296 0.00008 0.00723 -0.00021 0.00704 -1.02592 D33 3.14135 -0.00050 0.00902 -0.00241 0.00662 -3.13522 D34 1.09401 0.00006 0.00927 0.00138 0.01066 1.10467 D35 0.97040 0.00001 0.00164 0.00142 0.00307 0.97347 D36 -1.24582 -0.00023 0.00096 -0.00143 -0.00047 -1.24628 D37 3.00303 -0.00014 0.00101 0.00084 0.00178 3.00482 D38 3.11701 -0.00003 -0.00096 0.00073 -0.00021 3.11681 D39 0.90080 -0.00027 -0.00164 -0.00211 -0.00375 0.89705 D40 -1.13354 -0.00018 -0.00159 0.00015 -0.00150 -1.13503 D41 -1.04494 0.00022 0.00130 0.00157 0.00289 -1.04205 D42 3.02204 -0.00002 0.00062 -0.00128 -0.00066 3.02138 D43 0.98770 0.00007 0.00067 0.00099 0.00160 0.98930 D44 1.16768 0.00027 0.00724 0.00060 0.00785 1.17553 D45 -3.06867 -0.00028 0.00616 -0.00323 0.00293 -3.06574 D46 -0.94481 -0.00027 0.00562 -0.00138 0.00424 -0.94057 D47 -0.99905 0.00042 0.01003 0.00040 0.01044 -0.98862 D48 1.04778 -0.00013 0.00895 -0.00343 0.00552 1.05330 D49 -3.11154 -0.00012 0.00841 -0.00158 0.00683 -3.10472 D50 -3.12087 0.00042 0.00801 -0.00007 0.00794 -3.11294 D51 -1.07404 -0.00013 0.00693 -0.00390 0.00302 -1.07102 D52 1.04982 -0.00012 0.00639 -0.00205 0.00433 1.05415 D53 0.00557 -0.00004 -0.00239 -0.00055 -0.00294 0.00263 D54 2.20140 0.00010 -0.00084 0.00053 -0.00032 2.20109 D55 -2.09317 -0.00003 -0.00473 -0.00197 -0.00672 -2.09989 D56 -2.19343 -0.00010 -0.00233 -0.00166 -0.00399 -2.19741 D57 0.00241 0.00004 -0.00078 -0.00059 -0.00136 0.00104 D58 1.99102 -0.00009 -0.00467 -0.00308 -0.00777 1.98325 D59 2.10497 0.00006 -0.00115 0.00223 0.00113 2.10610 D60 -1.98238 0.00020 0.00041 0.00331 0.00375 -1.97863 D61 0.00624 0.00007 -0.00349 0.00081 -0.00265 0.00358 D62 1.91493 -0.00032 -0.01035 -0.01676 -0.02709 1.88784 D63 -2.25983 -0.00016 -0.00845 -0.01983 -0.02825 -2.28808 D64 -0.16520 0.00007 -0.00959 -0.01843 -0.02799 -0.19318 D65 -1.92214 0.00022 0.01615 0.01681 0.03296 -1.88918 D66 0.15400 0.00012 0.01557 0.01730 0.03285 0.18686 D67 2.25198 0.00023 0.01390 0.01823 0.03213 2.28410 D68 -0.00905 0.00002 -0.00932 0.00142 -0.00789 -0.01694 D69 2.09822 0.00004 -0.01192 0.00218 -0.00974 2.08848 D70 -2.11890 -0.00010 -0.01241 0.00017 -0.01224 -2.13114 D71 -2.11844 -0.00004 -0.01009 0.00049 -0.00961 -2.12805 D72 -0.01117 -0.00003 -0.01269 0.00124 -0.01145 -0.02262 D73 2.05490 -0.00016 -0.01318 -0.00077 -0.01396 2.04095 D74 2.09695 0.00016 -0.00885 0.00312 -0.00573 2.09122 D75 -2.07896 0.00017 -0.01145 0.00388 -0.00757 -2.08653 D76 -0.01290 0.00004 -0.01194 0.00186 -0.01007 -0.02297 D77 -0.26019 -0.00008 -0.02150 -0.02928 -0.05080 -0.31099 D78 1.81301 0.00013 -0.02092 -0.02834 -0.04931 1.76370 D79 -2.27316 -0.00051 -0.01922 -0.02422 -0.04341 -2.31658 D80 0.26478 0.00009 0.01895 0.02966 0.04860 0.31338 D81 -1.81456 0.00098 0.02019 0.02941 0.04965 -1.76491 D82 2.28890 -0.00090 0.00898 0.02856 0.03740 2.32630 Item Value Threshold Converged? Maximum Force 0.002360 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.080686 0.001800 NO RMS Displacement 0.012313 0.001200 NO Predicted change in Energy=-6.435386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.002437 -1.108036 -0.021354 2 1 0 -7.079314 -1.164919 -0.016204 3 6 0 -5.269543 0.014139 -0.103579 4 1 0 -5.650263 1.019863 -0.177120 5 6 0 -3.769103 -0.210141 -0.056710 6 1 0 -3.183165 0.727040 -0.125725 7 6 0 -5.193363 -2.386194 0.102508 8 1 0 -5.823411 -3.293865 0.172651 9 6 0 -3.444722 -1.139901 -1.258381 10 1 0 -3.546376 -0.609724 -2.224776 11 6 0 -4.293593 -2.442187 -1.163540 12 1 0 -4.882294 -2.661135 -2.075636 13 6 0 -4.290088 -2.251322 1.355920 14 1 0 -4.914852 -2.240109 2.263917 15 1 0 -3.632827 -3.135564 1.426303 16 6 0 -3.455786 -0.952232 1.267481 17 1 0 -3.691624 -0.296131 2.122133 18 1 0 -2.375665 -1.173104 1.316413 19 8 0 -3.335757 -3.516126 -1.093912 20 8 0 -2.071307 -1.578964 -1.239996 21 6 0 -2.017885 -2.971672 -0.885546 22 1 0 -1.737399 -3.070115 0.172424 23 1 0 -1.338709 -3.459649 -1.597973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078391 0.000000 3 C 1.342822 2.161731 0.000000 4 H 2.162463 2.615598 1.077886 0.000000 5 C 2.407332 3.445393 1.517834 2.250816 0.000000 6 H 3.365515 4.332606 2.204925 2.484947 1.107427 7 C 1.517771 2.249981 2.410367 3.447923 2.605585 8 H 2.201712 2.478985 3.365407 4.331347 3.712431 9 C 2.841330 3.841079 2.448540 3.270797 1.553606 10 H 3.337007 4.203294 2.803210 3.357796 2.215804 11 C 2.450447 3.272313 2.847724 3.846994 2.546015 12 H 2.808364 3.362562 3.346052 4.212350 3.364912 13 C 2.477120 3.292837 2.867365 3.860174 2.536408 14 H 2.772525 3.322632 3.288233 4.138467 3.289197 15 H 3.438260 4.224043 3.865231 4.889641 3.282682 16 C 2.858462 3.850070 2.470505 3.285082 1.549951 17 H 3.254779 4.099234 2.745886 3.294643 2.181915 18 H 3.866177 4.888788 3.435179 4.214586 2.180466 19 O 3.749728 4.550148 4.145245 5.174229 3.491864 20 O 4.142541 5.171966 3.749418 4.548905 2.481200 21 C 4.482925 5.444095 4.483282 5.443196 3.373394 22 H 4.698707 5.674628 4.697323 5.671032 3.515647 23 H 5.455838 6.381404 5.454528 6.377645 4.340693 6 7 8 9 10 6 H 0.000000 7 C 3.712844 0.000000 8 H 4.819502 1.107135 0.000000 9 C 2.199270 2.542245 3.513627 0.000000 10 H 2.514930 3.359265 4.258774 1.106951 0.000000 11 C 3.514841 1.554220 2.202523 1.557410 2.245546 12 H 4.262502 2.217357 2.518103 2.246925 2.452592 13 C 3.505879 1.550850 2.199568 2.963861 4.008657 14 H 4.184865 2.184170 2.511827 3.972194 4.967821 15 H 4.186967 2.179280 2.528905 3.350460 4.440464 16 C 2.198931 2.536254 3.505360 2.532849 3.510182 17 H 2.521562 3.271463 4.163101 3.492962 4.360626 18 H 2.518405 3.299178 4.206278 2.788109 3.771999 19 O 4.354897 2.481707 2.800358 2.384402 3.125762 20 O 2.792039 3.493018 4.360590 1.442007 2.021149 21 C 3.951667 3.376788 3.963031 2.351650 3.115865 22 H 4.074005 3.523681 4.092134 2.947522 3.882330 23 H 4.806027 4.347677 4.824432 3.151483 3.659064 11 12 13 14 15 11 C 0.000000 12 H 1.107442 0.000000 13 C 2.526681 3.506313 0.000000 14 H 3.489163 4.360052 1.102232 0.000000 15 H 2.761281 3.748310 1.104006 1.773986 0.000000 16 C 2.971826 4.016430 1.546453 2.186410 2.196249 17 H 3.970336 4.963085 2.183579 2.301182 2.924042 18 H 3.382187 4.472519 2.197528 2.912685 2.333191 19 O 1.440710 2.021526 2.917559 3.923873 2.566041 20 O 2.385279 3.125866 3.480494 4.560732 3.459842 21 C 2.352973 3.117304 3.271998 4.341280 2.824808 22 H 2.951817 3.887339 2.930410 3.893515 2.273575 23 H 3.155202 3.663711 4.346972 5.402802 3.809757 16 17 18 19 20 16 C 0.000000 17 H 1.102959 0.000000 18 H 1.103558 1.774828 0.000000 19 O 3.487713 4.564862 3.495883 0.000000 20 O 2.932068 3.946518 2.606259 2.317925 0.000000 21 C 3.283477 4.359593 2.865567 1.441053 1.438098 22 H 2.938951 3.913483 2.305373 2.087411 2.080855 23 H 4.356602 5.420632 3.846715 2.060453 2.049835 21 22 23 21 C 0.000000 22 H 1.098938 0.000000 23 H 1.098615 1.856070 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 -2.020568 -0.670691 -0.660855 2 1 0 -2.803569 -1.306980 -1.041605 3 6 0 -2.022171 0.672130 -0.660001 4 1 0 -2.804726 1.308617 -1.039907 5 6 0 -0.794267 1.301817 -0.027889 6 1 0 -0.815141 2.409008 -0.037084 7 6 0 -0.793384 -1.303766 -0.030883 8 1 0 -0.821583 -2.410487 -0.041921 9 6 0 0.416908 0.777422 -0.847497 10 1 0 0.450448 1.224860 -1.859432 11 6 0 0.420246 -0.779984 -0.848412 12 1 0 0.456754 -1.227724 -1.860649 13 6 0 -0.685857 -0.775608 1.423291 14 1 0 -1.525676 -1.164207 2.022132 15 1 0 0.242673 -1.159323 1.880918 16 6 0 -0.701057 0.770770 1.425262 17 1 0 -1.563635 1.136614 2.007187 18 1 0 0.207831 1.173490 1.904406 19 8 0 1.674448 -1.157833 -0.248538 20 8 0 1.672805 1.160089 -0.251112 21 6 0 2.298639 0.004053 0.332014 22 1 0 2.137501 0.009205 1.419062 23 1 0 3.350163 0.012024 0.013914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954143 1.1847306 1.0813930 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 389.1726626452 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001072 0.000560 -0.000837 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113601459847 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.000433726 0.000702631 0.000546522 2 1 0.000095935 -0.000112155 -0.000223021 3 6 -0.000212474 -0.001129607 0.000322600 4 1 0.000041901 0.000046512 -0.000201579 5 6 0.000112495 0.000175867 -0.000275016 6 1 -0.000316525 0.000070842 -0.000012774 7 6 0.000353256 -0.000195843 -0.000026785 8 1 0.000015983 0.000006435 -0.000161622 9 6 -0.000807720 0.000701923 -0.000393497 10 1 0.000328191 0.000197633 -0.000078838 11 6 -0.001627094 0.001395960 -0.000275146 12 1 0.000162616 -0.000306734 0.000202619 13 6 0.000291593 0.001641614 -0.000764566 14 1 -0.000342820 -0.000692360 0.000410486 15 1 -0.000111091 -0.000392520 0.000420383 16 6 -0.001260297 -0.001293714 -0.000045665 17 1 0.000870918 0.000715894 0.000282660 18 1 0.000268447 0.000102152 0.000223387 19 8 0.002643408 -0.000718868 0.000330004 20 8 0.000301029 0.000034666 0.000015054 21 6 -0.000247772 0.000026891 -0.000018328 22 1 -0.000708970 -0.000202484 0.000116584 23 1 -0.000284733 -0.000774734 -0.000393464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643408 RMS 0.000632508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534192 RMS 0.000287871 Search for a local minimum. Step number 38 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 34 35 36 37 38 DE= -1.20D-04 DEPred=-6.44D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 7.1545D-01 4.4845D-01 Trust test= 1.86D+00 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00158 0.00631 0.00974 0.01204 0.01415 Eigenvalues --- 0.01686 0.02154 0.02969 0.03477 0.04038 Eigenvalues --- 0.04217 0.04825 0.04962 0.05133 0.05474 Eigenvalues --- 0.05561 0.05586 0.05975 0.06867 0.07032 Eigenvalues --- 0.07335 0.08020 0.08470 0.08567 0.08681 Eigenvalues --- 0.08965 0.09555 0.09885 0.10104 0.10827 Eigenvalues --- 0.11180 0.11659 0.12998 0.15976 0.15997 Eigenvalues --- 0.16639 0.18259 0.18968 0.22545 0.24171 Eigenvalues --- 0.24551 0.26223 0.27065 0.30258 0.33173 Eigenvalues --- 0.34803 0.36267 0.37196 0.37223 0.37234 Eigenvalues --- 0.37241 0.37272 0.37410 0.37603 0.38063 Eigenvalues --- 0.39238 0.41947 0.44651 0.47182 0.51684 Eigenvalues --- 0.59379 0.63323 0.76536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-2.86549400D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33422 0.33938 -1.60967 0.93607 Iteration 1 RMS(Cart)= 0.00359872 RMS(Int)= 0.00005449 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00005237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03786 -0.00009 -0.00021 -0.00016 -0.00036 2.03750 R2 2.53757 -0.00072 -0.00126 -0.00056 -0.00184 2.53573 R3 2.86817 -0.00018 -0.00130 0.00170 0.00039 2.86856 R4 2.03691 0.00004 0.00005 0.00010 0.00015 2.03706 R5 2.86829 -0.00023 -0.00072 0.00097 0.00024 2.86853 R6 2.09273 -0.00011 -0.00027 -0.00001 -0.00028 2.09245 R7 2.93589 0.00009 0.00036 -0.00012 0.00024 2.93613 R8 2.92898 0.00041 0.00080 0.00063 0.00141 2.93040 R9 2.09218 -0.00002 0.00002 0.00024 0.00027 2.09245 R10 2.93705 -0.00007 -0.00059 -0.00024 -0.00081 2.93623 R11 2.93068 -0.00002 -0.00006 -0.00025 -0.00031 2.93037 R12 2.09183 0.00013 0.00024 -0.00036 -0.00012 2.09171 R13 2.94308 -0.00003 0.00149 -0.00073 0.00079 2.94387 R14 2.72500 0.00071 0.00407 0.00030 0.00438 2.72938 R15 2.09276 -0.00019 -0.00065 -0.00041 -0.00106 2.09170 R16 2.72255 0.00153 0.00241 0.00287 0.00528 2.72783 R17 2.08292 0.00053 0.00220 0.00004 0.00224 2.08516 R18 2.08627 0.00028 0.00057 0.00071 0.00128 2.08755 R19 2.92237 -0.00032 -0.00293 -0.00203 -0.00498 2.91740 R20 2.08429 0.00046 0.00266 -0.00038 0.00228 2.08657 R21 2.08542 0.00025 0.00017 0.00067 0.00084 2.08626 R22 2.72320 -0.00153 0.00097 -0.00336 -0.00241 2.72079 R23 2.71761 0.00063 -0.00002 0.00117 0.00116 2.71877 R24 2.07669 -0.00005 -0.00051 -0.00046 -0.00098 2.07571 R25 2.07608 0.00042 0.00028 0.00082 0.00110 2.07718 A1 2.20110 0.00009 0.00141 0.00034 0.00170 2.20280 A2 2.08003 -0.00011 -0.00061 -0.00001 -0.00067 2.07936 A3 2.00183 0.00003 -0.00062 -0.00025 -0.00086 2.00097 A4 2.20327 0.00000 0.00040 -0.00003 0.00034 2.20361 A5 1.99781 0.00013 0.00033 0.00037 0.00072 1.99853 A6 2.08190 -0.00012 -0.00066 -0.00023 -0.00091 2.08099 A7 1.97802 0.00012 -0.00121 -0.00053 -0.00174 1.97629 A8 1.84517 -0.00009 -0.00025 0.00107 0.00080 1.84597 A9 1.87230 -0.00024 -0.00131 -0.00008 -0.00136 1.87094 A10 1.92600 -0.00013 -0.00085 0.00110 0.00024 1.92623 A11 1.92993 -0.00002 0.00131 0.00021 0.00149 1.93142 A12 1.90930 0.00037 0.00239 -0.00185 0.00055 1.90985 A13 1.97384 0.00012 -0.00173 0.00007 -0.00167 1.97217 A14 1.84675 -0.00009 -0.00029 0.00019 -0.00011 1.84664 A15 1.87884 -0.00022 -0.00184 -0.00071 -0.00253 1.87632 A16 1.93000 -0.00017 -0.00112 0.00090 -0.00025 1.92975 A17 1.93002 -0.00004 0.00167 0.00003 0.00164 1.93166 A18 1.90107 0.00042 0.00344 -0.00053 0.00294 1.90401 A19 1.94922 -0.00001 0.00044 0.00147 0.00192 1.95114 A20 1.91720 -0.00016 -0.00143 -0.00011 -0.00152 1.91568 A21 1.95112 0.00022 -0.00033 -0.00235 -0.00278 1.94834 A22 1.98625 0.00025 0.00394 0.00064 0.00455 1.99080 A23 1.81772 -0.00004 -0.00228 -0.00046 -0.00270 1.81503 A24 1.83770 -0.00025 -0.00051 0.00062 0.00022 1.83792 A25 1.91243 0.00000 -0.00011 0.00073 0.00060 1.91303 A26 1.95010 -0.00003 0.00089 0.00138 0.00227 1.95237 A27 1.95236 0.00003 -0.00014 -0.00257 -0.00272 1.94964 A28 1.98767 0.00015 0.00306 0.00044 0.00350 1.99117 A29 1.83785 -0.00011 -0.00063 -0.00056 -0.00113 1.83671 A30 1.81919 -0.00006 -0.00337 0.00029 -0.00306 1.81613 A31 1.91403 -0.00019 -0.00100 -0.00005 -0.00109 1.91294 A32 1.90564 0.00000 0.00152 -0.00101 0.00047 1.90611 A33 1.91884 0.00003 0.00007 0.00065 0.00082 1.91966 A34 1.86824 -0.00029 -0.00476 -0.00271 -0.00745 1.86079 A35 1.92235 0.00041 0.00359 0.00337 0.00692 1.92927 A36 1.93402 0.00003 0.00044 -0.00036 0.00007 1.93408 A37 1.91984 -0.00013 -0.00031 0.00037 0.00017 1.92001 A38 1.91132 -0.00021 -0.00132 0.00012 -0.00121 1.91010 A39 1.90875 0.00010 0.00130 -0.00142 -0.00014 1.90861 A40 1.91775 0.00054 0.00420 0.00383 0.00802 1.92577 A41 1.93625 0.00003 0.00037 -0.00029 0.00006 1.93631 A42 1.86919 -0.00034 -0.00441 -0.00271 -0.00711 1.86207 A43 1.91066 0.00016 -0.00202 0.00366 0.00185 1.91251 A44 1.91070 0.00004 -0.00227 0.00285 0.00079 1.91148 A45 1.87159 0.00021 -0.00027 0.00125 0.00120 1.87279 A46 1.91641 -0.00071 -0.00513 -0.00064 -0.00578 1.91063 A47 1.87946 -0.00071 -0.00450 -0.00067 -0.00507 1.87439 A48 1.91083 0.00023 0.00084 0.00008 0.00088 1.91171 A49 1.86846 0.00064 0.00671 -0.00263 0.00415 1.87262 A50 2.01166 0.00036 0.00211 0.00253 0.00458 2.01624 D1 -0.00095 0.00005 0.00123 -0.00082 0.00042 -0.00053 D2 3.11849 0.00015 0.00567 0.00535 0.01107 3.12956 D3 -3.11957 -0.00012 -0.00647 -0.00495 -0.01147 -3.13103 D4 -0.00012 -0.00001 -0.00203 0.00122 -0.00082 -0.00094 D5 0.01703 -0.00004 -0.00460 -0.00499 -0.00957 0.00747 D6 2.13224 -0.00025 -0.00721 -0.00371 -0.01092 2.12132 D7 -2.12030 0.00009 -0.00426 -0.00456 -0.00878 -2.12909 D8 3.13737 0.00011 0.00259 -0.00116 0.00145 3.13882 D9 -1.03061 -0.00010 -0.00003 0.00012 0.00009 -1.03051 D10 1.00003 0.00024 0.00292 -0.00073 0.00223 1.00226 D11 -3.14146 -0.00001 0.00053 0.00016 0.00066 -3.14080 D12 1.03007 0.00014 0.00246 -0.00161 0.00085 1.03091 D13 -1.00616 -0.00013 0.00047 0.00003 0.00046 -1.00570 D14 -0.02035 0.00009 0.00466 0.00587 0.01051 -0.00984 D15 -2.13201 0.00023 0.00660 0.00410 0.01070 -2.12131 D16 2.11495 -0.00004 0.00460 0.00574 0.01031 2.12526 D17 1.24226 0.00020 0.00521 0.00289 0.00810 1.25036 D18 -0.97864 0.00001 0.00079 0.00102 0.00183 -0.97682 D19 -3.01205 0.00029 0.00247 0.00175 0.00417 -3.00787 D20 -0.90284 0.00018 0.00734 0.00222 0.00957 -0.89328 D21 -3.12375 -0.00001 0.00291 0.00036 0.00329 -3.12046 D22 1.12603 0.00028 0.00459 0.00108 0.00564 1.13167 D23 -3.02989 0.00005 0.00470 0.00247 0.00720 -3.02269 D24 1.03239 -0.00014 0.00027 0.00060 0.00092 1.03331 D25 -1.00102 0.00014 0.00195 0.00133 0.00327 -0.99775 D26 0.96766 0.00002 0.00032 -0.00202 -0.00170 0.96596 D27 -1.14164 -0.00043 -0.00389 -0.00708 -0.01096 -1.15260 D28 3.09825 0.00004 0.00144 -0.00307 -0.00161 3.09664 D29 3.13259 0.00000 -0.00121 -0.00260 -0.00382 3.12877 D30 1.02329 -0.00046 -0.00542 -0.00765 -0.01308 1.01021 D31 -1.02001 0.00002 -0.00009 -0.00364 -0.00373 -1.02374 D32 -1.02592 0.00007 0.00012 -0.00231 -0.00220 -1.02811 D33 -3.13522 -0.00039 -0.00408 -0.00737 -0.01146 3.13651 D34 1.10467 0.00009 0.00125 -0.00336 -0.00211 1.10256 D35 0.97347 0.00003 0.00237 -0.00028 0.00209 0.97557 D36 -1.24628 -0.00016 -0.00222 -0.00244 -0.00468 -1.25096 D37 3.00482 -0.00009 0.00144 -0.00204 -0.00054 3.00428 D38 3.11681 0.00001 -0.00057 0.00045 -0.00014 3.11667 D39 0.89705 -0.00017 -0.00516 -0.00172 -0.00691 0.89014 D40 -1.13503 -0.00011 -0.00150 -0.00132 -0.00277 -1.13781 D41 -1.04205 0.00012 0.00302 0.00070 0.00368 -1.03837 D42 3.02138 -0.00006 -0.00158 -0.00147 -0.00309 3.01829 D43 0.98930 0.00001 0.00208 -0.00107 0.00104 0.99034 D44 1.17553 0.00025 0.00176 0.00280 0.00456 1.18008 D45 -3.06574 -0.00020 -0.00367 -0.00109 -0.00477 -3.07051 D46 -0.94057 -0.00015 -0.00210 -0.00177 -0.00386 -0.94443 D47 -0.98862 0.00028 0.00408 0.00318 0.00727 -0.98135 D48 1.05330 -0.00018 -0.00135 -0.00071 -0.00206 1.05124 D49 -3.10472 -0.00013 0.00022 -0.00139 -0.00115 -3.10587 D50 -3.11294 0.00024 0.00219 0.00239 0.00460 -3.10834 D51 -1.07102 -0.00021 -0.00324 -0.00150 -0.00473 -1.07575 D52 1.05415 -0.00016 -0.00167 -0.00218 -0.00383 1.05033 D53 0.00263 -0.00002 -0.00212 -0.00034 -0.00246 0.00017 D54 2.20109 0.00007 0.00133 0.00241 0.00373 2.20482 D55 -2.09989 0.00001 -0.00153 0.00264 0.00109 -2.09880 D56 -2.19741 -0.00006 -0.00461 -0.00270 -0.00731 -2.20472 D57 0.00104 0.00002 -0.00116 0.00005 -0.00111 -0.00007 D58 1.98325 -0.00004 -0.00402 0.00028 -0.00375 1.97950 D59 2.10610 0.00001 -0.00356 -0.00283 -0.00644 2.09966 D60 -1.97863 0.00010 -0.00011 -0.00008 -0.00024 -1.97887 D61 0.00358 0.00004 -0.00296 0.00015 -0.00288 0.00070 D62 1.88784 -0.00011 -0.00774 0.01201 0.00432 1.89215 D63 -2.28808 -0.00002 -0.00873 0.01224 0.00350 -2.28458 D64 -0.19318 0.00013 -0.00555 0.01303 0.00749 -0.18569 D65 -1.88918 0.00002 0.01119 -0.01204 -0.00099 -1.89017 D66 0.18686 -0.00003 0.01058 -0.01288 -0.00240 0.18445 D67 2.28410 0.00007 0.01221 -0.01250 -0.00038 2.28373 D68 -0.01694 0.00005 0.00038 0.00269 0.00308 -0.01386 D69 2.08848 0.00006 0.00129 0.00553 0.00682 2.09531 D70 -2.13114 0.00000 -0.00130 0.00441 0.00311 -2.12803 D71 -2.12805 0.00001 -0.00072 0.00016 -0.00057 -2.12862 D72 -0.02262 0.00001 0.00019 0.00299 0.00317 -0.01945 D73 2.04095 -0.00005 -0.00241 0.00188 -0.00055 2.04040 D74 2.09122 0.00009 0.00262 0.00162 0.00426 2.09548 D75 -2.08653 0.00010 0.00353 0.00445 0.00800 -2.07853 D76 -0.02297 0.00004 0.00094 0.00334 0.00429 -0.01868 D77 -0.31099 0.00010 -0.01435 0.02149 0.00693 -0.30406 D78 1.76370 0.00011 -0.01648 0.02196 0.00549 1.76919 D79 -2.31658 -0.00040 -0.02030 0.02425 0.00401 -2.31256 D80 0.31338 -0.00004 0.01214 -0.02144 -0.00907 0.30430 D81 -1.76491 0.00055 0.01804 -0.02144 -0.00334 -1.76826 D82 2.32630 -0.00045 0.01071 -0.02290 -0.01231 2.31399 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.016585 0.001800 NO RMS Displacement 0.003596 0.001200 NO Predicted change in Energy=-3.792274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003060 -1.108623 -0.018235 2 1 0 -7.079585 -1.168588 -0.021313 3 6 0 -5.271356 0.013126 -0.101012 4 1 0 -5.652319 1.018181 -0.183134 5 6 0 -3.770460 -0.209350 -0.056022 6 1 0 -3.187474 0.729498 -0.125003 7 6 0 -5.191965 -2.385974 0.103259 8 1 0 -5.822265 -3.293715 0.172451 9 6 0 -3.445012 -1.137514 -1.258802 10 1 0 -3.539452 -0.606162 -2.225211 11 6 0 -4.294772 -2.439740 -1.164184 12 1 0 -4.881810 -2.663276 -2.075557 13 6 0 -4.290405 -2.248508 1.357417 14 1 0 -4.917403 -2.243947 2.265372 15 1 0 -3.633464 -3.133519 1.431640 16 6 0 -3.456596 -0.952272 1.268449 17 1 0 -3.682848 -0.290994 2.123260 18 1 0 -2.376156 -1.174009 1.316429 19 8 0 -3.334397 -3.515076 -1.093233 20 8 0 -2.069481 -1.577310 -1.235010 21 6 0 -2.016781 -2.972405 -0.887414 22 1 0 -1.738729 -3.077163 0.170056 23 1 0 -1.343696 -3.462708 -1.604906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078198 0.000000 3 C 1.341850 2.161595 0.000000 4 H 2.161829 2.616339 1.077967 0.000000 5 C 2.407202 3.445526 1.517962 2.250419 0.000000 6 H 3.364166 4.331514 2.203708 2.482374 1.107279 7 C 1.517979 2.249590 2.409088 3.447059 2.604561 8 H 2.200835 2.476804 3.363551 4.329869 3.711524 9 C 2.843140 3.839592 2.449486 3.267458 1.553732 10 H 3.345530 4.207854 2.809845 3.357495 2.217252 11 C 2.450167 3.267593 2.846155 3.842214 2.545106 12 H 2.811889 3.359200 3.348686 4.210471 3.366804 13 C 2.474862 3.293425 2.864309 3.859970 2.535018 14 H 2.771728 3.325711 3.289290 4.144486 3.293013 15 H 3.437633 4.224662 3.864334 4.890795 3.283697 16 C 2.857355 3.851795 2.469973 3.288005 1.550699 17 H 3.261580 4.111835 2.750133 3.303364 2.182570 18 H 3.865234 4.889972 3.435201 4.217539 2.181346 19 O 3.750786 4.547686 4.145421 5.172181 3.491959 20 O 4.144062 5.171195 3.750658 4.547499 2.480858 21 C 4.485485 5.443884 4.485987 5.444072 3.376548 22 H 4.700544 5.674858 4.701362 5.675629 3.521844 23 H 5.456089 6.377395 5.456155 6.376835 4.344256 6 7 8 9 10 6 H 0.000000 7 C 3.711637 0.000000 8 H 4.818386 1.107276 0.000000 9 C 2.199446 2.542775 3.514118 0.000000 10 H 2.513712 3.364566 4.264149 1.106887 0.000000 11 C 3.514267 1.553789 2.202068 1.557830 2.249065 12 H 4.264546 2.218182 2.517032 2.249317 2.460902 13 C 3.504646 1.550684 2.200727 2.965401 4.012039 14 H 4.189024 2.184100 2.510201 3.976422 4.974578 15 H 4.188668 2.179987 2.530231 3.355298 4.446226 16 C 2.200565 2.534694 3.504277 2.534058 3.511740 17 H 2.518231 3.278228 4.171222 3.494497 4.362235 18 H 2.521766 3.296880 4.204463 2.788477 3.770798 19 O 4.356084 2.481335 2.800080 2.385886 3.128131 20 O 2.793455 3.492106 4.360090 1.444324 2.021000 21 C 3.956751 3.377444 3.963365 2.354698 3.115659 22 H 4.083698 3.522363 4.089275 2.952164 3.884038 23 H 4.812922 4.345844 4.821321 3.153069 3.655951 11 12 13 14 15 11 C 0.000000 12 H 1.106879 0.000000 13 C 2.528846 3.508148 0.000000 14 H 3.491112 4.361281 1.103417 0.000000 15 H 2.767121 3.752323 1.104683 1.770578 0.000000 16 C 2.972004 4.017605 1.543820 2.190031 2.194482 17 H 3.974777 4.969436 2.188036 2.314810 2.925871 18 H 3.381805 4.472336 2.195581 2.916024 2.331046 19 O 1.443504 2.021141 2.919560 3.924526 2.570994 20 O 2.387618 3.129702 3.479035 4.561550 3.461047 21 C 2.355754 3.116992 3.276074 4.345609 2.831542 22 H 2.952941 3.884976 2.933862 3.897251 2.277013 23 H 3.154290 3.657711 4.351176 5.407015 3.817331 16 17 18 19 20 16 C 0.000000 17 H 1.104165 0.000000 18 H 1.104002 1.771478 0.000000 19 O 3.487182 4.567488 3.493607 0.000000 20 O 2.929517 3.941515 2.601258 2.318415 0.000000 21 C 3.286602 4.362328 2.867107 1.439779 1.438711 22 H 2.944945 3.918844 2.311380 2.081783 2.081625 23 H 4.361515 5.425000 3.852054 2.056074 2.053853 21 22 23 21 C 0.000000 22 H 1.098421 0.000000 23 H 1.099198 1.858813 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 -2.021464 -0.672005 -0.658628 2 1 0 -2.799460 -1.310197 -1.045856 3 6 0 -2.023050 0.669844 -0.659699 4 1 0 -2.801721 1.306141 -1.048043 5 6 0 -0.794867 1.301471 -0.029760 6 1 0 -0.818461 2.408440 -0.041169 7 6 0 -0.792547 -1.303089 -0.029535 8 1 0 -0.820904 -2.409946 -0.040656 9 6 0 0.416662 0.777992 -0.849669 10 1 0 0.455335 1.229547 -1.859522 11 6 0 0.418845 -0.779837 -0.849898 12 1 0 0.458706 -1.231353 -1.859713 13 6 0 -0.688000 -0.772639 1.423844 14 1 0 -1.526237 -1.167248 2.023155 15 1 0 0.238949 -1.157371 1.885439 16 6 0 -0.701329 0.771124 1.424423 17 1 0 -1.559415 1.147279 2.008696 18 1 0 0.208701 1.173414 1.902784 19 8 0 1.674936 -1.157512 -0.247154 20 8 0 1.672412 1.160902 -0.247550 21 6 0 2.301204 0.003140 0.330462 22 1 0 2.141568 0.002631 1.417221 23 1 0 3.351436 0.005534 0.006052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9955177 1.1840395 1.0809083 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 389.1181561065 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000319 0.000052 -0.000007 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113651408800 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.000077585 -0.000281387 -0.000268479 2 1 -0.000019258 -0.000001963 0.000171982 3 6 0.000296298 -0.000063409 -0.000475649 4 1 0.000009410 0.000093137 0.000181889 5 6 -0.000071787 0.000135564 0.000063820 6 1 -0.000140144 0.000005707 0.000075265 7 6 -0.000170710 -0.000021739 0.000150896 8 1 0.000193688 -0.000052445 -0.000066376 9 6 0.000226768 -0.000178241 0.000114318 10 1 0.000015764 0.000006639 0.000062748 11 6 0.000254220 0.000513748 0.000008942 12 1 0.000029235 -0.000038309 0.000113869 13 6 -0.000192340 -0.000020056 -0.000068956 14 1 -0.000036440 -0.000065845 -0.000016202 15 1 -0.000086378 -0.000245446 0.000134379 16 6 -0.000236083 0.000248991 0.000089572 17 1 0.000377294 0.000037596 -0.000113841 18 1 0.000249352 0.000006024 -0.000019146 19 8 0.000688164 0.000137799 -0.000103331 20 8 -0.000561471 -0.000308149 -0.000035705 21 6 -0.000723991 0.000244678 -0.000193524 22 1 -0.000025384 0.000029370 0.000270208 23 1 0.000001377 -0.000182263 -0.000076680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723991 RMS 0.000217705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774247 RMS 0.000115916 Search for a local minimum. Step number 39 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 34 35 36 37 38 39 DE= -4.99D-05 DEPred=-3.79D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 7.5421D-01 1.6978D-01 Trust test= 1.32D+00 RLast= 5.66D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00137 0.00640 0.00904 0.01356 0.01410 Eigenvalues --- 0.01678 0.02146 0.02774 0.03433 0.04004 Eigenvalues --- 0.04166 0.04740 0.04956 0.05117 0.05350 Eigenvalues --- 0.05547 0.05581 0.05933 0.06887 0.07021 Eigenvalues --- 0.07439 0.08035 0.08415 0.08535 0.08691 Eigenvalues --- 0.08991 0.09394 0.09798 0.10107 0.10718 Eigenvalues --- 0.11100 0.11326 0.13139 0.15983 0.16004 Eigenvalues --- 0.16669 0.18574 0.19274 0.22543 0.24099 Eigenvalues --- 0.24373 0.26757 0.27004 0.30306 0.32747 Eigenvalues --- 0.34895 0.36276 0.37100 0.37223 0.37234 Eigenvalues --- 0.37237 0.37268 0.37411 0.37683 0.38057 Eigenvalues --- 0.39790 0.42285 0.44265 0.46094 0.51356 Eigenvalues --- 0.59106 0.62570 0.77008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.59769482D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62930 0.81450 -0.42200 -0.42314 0.40133 Iteration 1 RMS(Cart)= 0.00557006 RMS(Int)= 0.00004960 Iteration 2 RMS(Cart)= 0.00004171 RMS(Int)= 0.00003586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03750 0.00002 0.00005 -0.00008 -0.00003 2.03747 R2 2.53573 0.00023 0.00006 0.00003 0.00008 2.53581 R3 2.86856 -0.00009 0.00017 -0.00059 -0.00043 2.86814 R4 2.03706 0.00007 0.00009 0.00010 0.00019 2.03725 R5 2.86853 -0.00018 0.00018 -0.00053 -0.00036 2.86817 R6 2.09245 -0.00007 -0.00017 -0.00007 -0.00023 2.09222 R7 2.93613 -0.00009 0.00025 -0.00025 0.00000 2.93613 R8 2.93040 0.00003 -0.00009 0.00024 0.00015 2.93055 R9 2.09245 -0.00007 -0.00005 -0.00008 -0.00013 2.09232 R10 2.93623 -0.00008 0.00004 -0.00001 0.00005 2.93628 R11 2.93037 -0.00002 0.00001 -0.00022 -0.00021 2.93016 R12 2.09171 -0.00005 0.00000 0.00001 0.00001 2.09173 R13 2.94387 -0.00031 -0.00084 0.00040 -0.00042 2.94346 R14 2.72938 -0.00050 0.00091 -0.00079 0.00012 2.72950 R15 2.09170 -0.00010 -0.00012 -0.00005 -0.00017 2.09153 R16 2.72783 -0.00003 0.00005 0.00048 0.00052 2.72835 R17 2.08516 0.00001 0.00048 -0.00016 0.00032 2.08548 R18 2.08755 0.00015 0.00000 0.00039 0.00040 2.08794 R19 2.91740 0.00040 -0.00025 0.00029 0.00004 2.91743 R20 2.08657 -0.00014 0.00049 -0.00059 -0.00010 2.08646 R21 2.08626 0.00024 0.00005 0.00056 0.00061 2.08687 R22 2.72079 -0.00077 0.00061 -0.00078 -0.00018 2.72061 R23 2.71877 -0.00027 -0.00133 0.00002 -0.00129 2.71748 R24 2.07571 0.00025 0.00026 0.00051 0.00077 2.07648 R25 2.07718 0.00013 0.00022 0.00037 0.00060 2.07778 A1 2.20280 0.00003 0.00031 0.00012 0.00043 2.20323 A2 2.07936 0.00000 0.00015 -0.00013 0.00002 2.07938 A3 2.00097 -0.00003 -0.00048 0.00000 -0.00047 2.00050 A4 2.20361 0.00003 0.00008 -0.00007 0.00000 2.20361 A5 1.99853 0.00001 -0.00001 0.00047 0.00046 1.99900 A6 2.08099 -0.00005 -0.00008 -0.00043 -0.00051 2.08048 A7 1.97629 0.00000 -0.00036 -0.00024 -0.00060 1.97569 A8 1.84597 -0.00013 -0.00031 -0.00033 -0.00065 1.84532 A9 1.87094 0.00014 0.00019 0.00046 0.00067 1.87161 A10 1.92623 0.00009 -0.00034 0.00082 0.00047 1.92670 A11 1.93142 -0.00007 0.00031 -0.00023 0.00005 1.93147 A12 1.90985 -0.00003 0.00055 -0.00050 0.00005 1.90991 A13 1.97217 0.00005 -0.00001 0.00058 0.00057 1.97275 A14 1.84664 -0.00013 -0.00043 -0.00045 -0.00089 1.84575 A15 1.87632 0.00012 -0.00032 -0.00056 -0.00087 1.87545 A16 1.92975 0.00003 -0.00089 0.00031 -0.00060 1.92915 A17 1.93166 -0.00007 0.00042 -0.00043 -0.00004 1.93163 A18 1.90401 0.00000 0.00129 0.00055 0.00186 1.90587 A19 1.95114 -0.00004 -0.00079 0.00017 -0.00062 1.95052 A20 1.91568 0.00009 -0.00018 -0.00024 -0.00040 1.91528 A21 1.94834 0.00002 0.00075 0.00125 0.00192 1.95026 A22 1.99080 0.00000 0.00184 -0.00044 0.00138 1.99218 A23 1.81503 0.00005 -0.00154 0.00035 -0.00116 1.81387 A24 1.83792 -0.00013 -0.00009 -0.00105 -0.00106 1.83686 A25 1.91303 0.00007 0.00005 0.00041 0.00045 1.91347 A26 1.95237 -0.00004 -0.00078 -0.00009 -0.00087 1.95150 A27 1.94964 -0.00006 0.00054 0.00078 0.00130 1.95095 A28 1.99117 0.00001 0.00133 -0.00026 0.00107 1.99224 A29 1.83671 0.00002 -0.00002 -0.00034 -0.00031 1.83640 A30 1.81613 0.00000 -0.00113 -0.00051 -0.00163 1.81450 A31 1.91294 0.00000 -0.00035 -0.00018 -0.00056 1.91238 A32 1.90611 -0.00006 0.00083 -0.00050 0.00031 1.90642 A33 1.91966 -0.00005 -0.00012 0.00017 0.00011 1.91977 A34 1.86079 -0.00008 -0.00101 -0.00095 -0.00195 1.85884 A35 1.92927 0.00008 -0.00003 0.00099 0.00094 1.93022 A36 1.93408 0.00010 0.00067 0.00041 0.00107 1.93515 A37 1.92001 -0.00007 -0.00027 0.00001 -0.00019 1.91982 A38 1.91010 -0.00004 -0.00014 0.00034 0.00018 1.91028 A39 1.90861 -0.00001 0.00056 -0.00087 -0.00033 1.90828 A40 1.92577 0.00016 0.00054 0.00153 0.00206 1.92783 A41 1.93631 0.00006 0.00034 0.00020 0.00052 1.93683 A42 1.86207 -0.00010 -0.00106 -0.00125 -0.00230 1.85977 A43 1.91251 -0.00009 -0.00284 0.00012 -0.00255 1.90996 A44 1.91148 0.00009 -0.00267 0.00106 -0.00145 1.91004 A45 1.87279 0.00007 -0.00013 -0.00169 -0.00166 1.87113 A46 1.91063 -0.00001 -0.00135 0.00162 0.00028 1.91091 A47 1.87439 -0.00018 0.00102 -0.00073 0.00033 1.87472 A48 1.91171 -0.00003 -0.00002 0.00037 0.00032 1.91203 A49 1.87262 0.00010 0.00158 0.00030 0.00193 1.87455 A50 2.01624 0.00005 -0.00117 -0.00006 -0.00126 2.01498 D1 -0.00053 0.00002 -0.00016 0.00082 0.00066 0.00013 D2 3.12956 -0.00008 -0.00069 -0.00249 -0.00316 3.12640 D3 -3.13103 0.00009 0.00090 0.00219 0.00307 -3.12797 D4 -0.00094 -0.00001 0.00037 -0.00112 -0.00075 -0.00170 D5 0.00747 0.00010 0.00158 0.00165 0.00324 0.01071 D6 2.12132 0.00008 0.00017 0.00207 0.00224 2.12356 D7 -2.12909 0.00007 0.00130 0.00221 0.00353 -2.12556 D8 3.13882 0.00003 0.00062 0.00039 0.00102 3.13983 D9 -1.03051 0.00001 -0.00079 0.00080 0.00002 -1.03050 D10 1.00226 0.00000 0.00033 0.00095 0.00130 1.00357 D11 -3.14080 0.00003 -0.00065 0.00151 0.00084 -3.13996 D12 1.03091 0.00000 0.00019 0.00086 0.00105 1.03196 D13 -1.00570 0.00003 -0.00037 0.00139 0.00099 -1.00471 D14 -0.00984 -0.00007 -0.00113 -0.00155 -0.00269 -0.01252 D15 -2.12131 -0.00009 -0.00029 -0.00219 -0.00248 -2.12379 D16 2.12526 -0.00006 -0.00085 -0.00167 -0.00254 2.12273 D17 1.25036 -0.00002 0.00138 0.00006 0.00143 1.25180 D18 -0.97682 -0.00005 -0.00030 0.00070 0.00040 -0.97641 D19 -3.00787 0.00004 -0.00055 0.00139 0.00081 -3.00706 D20 -0.89328 0.00002 0.00221 0.00008 0.00230 -0.89098 D21 -3.12046 -0.00002 0.00052 0.00072 0.00126 -3.11919 D22 1.13167 0.00007 0.00028 0.00142 0.00167 1.13334 D23 -3.02269 0.00007 0.00169 0.00018 0.00189 -3.02080 D24 1.03331 0.00003 0.00001 0.00082 0.00086 1.03417 D25 -0.99775 0.00012 -0.00023 0.00151 0.00127 -0.99648 D26 0.96596 -0.00007 -0.00081 -0.00184 -0.00264 0.96332 D27 -1.15260 -0.00020 -0.00124 -0.00395 -0.00519 -1.15779 D28 3.09664 -0.00004 -0.00020 -0.00215 -0.00233 3.09431 D29 3.12877 -0.00003 -0.00093 -0.00197 -0.00291 3.12586 D30 1.01021 -0.00015 -0.00136 -0.00409 -0.00545 1.00475 D31 -1.02374 0.00000 -0.00031 -0.00228 -0.00260 -1.02634 D32 -1.02811 0.00002 -0.00081 -0.00144 -0.00226 -1.03037 D33 3.13651 -0.00011 -0.00124 -0.00355 -0.00480 3.13171 D34 1.10256 0.00005 -0.00019 -0.00175 -0.00194 1.10062 D35 0.97557 0.00004 0.00083 0.00052 0.00134 0.97691 D36 -1.25096 0.00000 -0.00037 0.00062 0.00025 -1.25071 D37 3.00428 0.00007 0.00115 0.00082 0.00201 3.00629 D38 3.11667 0.00003 0.00003 0.00112 0.00114 3.11780 D39 0.89014 0.00000 -0.00116 0.00122 0.00004 0.89018 D40 -1.13781 0.00007 0.00035 0.00142 0.00180 -1.13601 D41 -1.03837 -0.00003 0.00081 0.00115 0.00193 -1.03644 D42 3.01829 -0.00007 -0.00038 0.00124 0.00083 3.01912 D43 0.99034 0.00000 0.00113 0.00144 0.00260 0.99293 D44 1.18008 0.00008 -0.00199 0.00000 -0.00198 1.17810 D45 -3.07051 -0.00005 -0.00293 -0.00152 -0.00446 -3.07498 D46 -0.94443 0.00001 -0.00165 -0.00122 -0.00287 -0.94730 D47 -0.98135 -0.00002 -0.00203 -0.00007 -0.00209 -0.98344 D48 1.05124 -0.00014 -0.00297 -0.00160 -0.00457 1.04667 D49 -3.10587 -0.00009 -0.00169 -0.00130 -0.00298 -3.10884 D50 -3.10834 -0.00001 -0.00201 -0.00054 -0.00255 -3.11089 D51 -1.07575 -0.00014 -0.00296 -0.00207 -0.00503 -1.08078 D52 1.05033 -0.00008 -0.00167 -0.00177 -0.00343 1.04689 D53 0.00017 0.00000 -0.00015 -0.00093 -0.00109 -0.00092 D54 2.20482 0.00001 -0.00014 -0.00092 -0.00106 2.20376 D55 -2.09880 0.00003 -0.00080 -0.00187 -0.00269 -2.10148 D56 -2.20472 -0.00001 -0.00037 -0.00062 -0.00099 -2.20571 D57 -0.00007 -0.00001 -0.00035 -0.00061 -0.00096 -0.00103 D58 1.97950 0.00001 -0.00102 -0.00156 -0.00259 1.97691 D59 2.09966 0.00000 0.00059 -0.00018 0.00037 2.10003 D60 -1.97887 0.00001 0.00061 -0.00017 0.00039 -1.97848 D61 0.00070 0.00003 -0.00006 -0.00112 -0.00123 -0.00053 D62 1.89215 -0.00001 -0.00816 -0.00268 -0.01080 1.88135 D63 -2.28458 -0.00002 -0.00963 -0.00162 -0.01125 -2.29583 D64 -0.18569 -0.00005 -0.00830 -0.00242 -0.01070 -0.19639 D65 -1.89017 -0.00003 0.00805 0.00358 0.01154 -1.87863 D66 0.18445 0.00003 0.00837 0.00427 0.01258 0.19703 D67 2.28373 0.00005 0.00936 0.00359 0.01289 2.29662 D68 -0.01386 0.00005 0.00158 0.00168 0.00327 -0.01060 D69 2.09531 0.00006 0.00160 0.00309 0.00469 2.10000 D70 -2.12803 0.00006 0.00083 0.00264 0.00346 -2.12457 D71 -2.12862 0.00002 0.00213 0.00114 0.00327 -2.12535 D72 -0.01945 0.00003 0.00215 0.00256 0.00470 -0.01475 D73 2.04040 0.00004 0.00138 0.00210 0.00347 2.04387 D74 2.09548 0.00001 0.00298 0.00144 0.00442 2.09991 D75 -2.07853 0.00001 0.00300 0.00285 0.00585 -2.07268 D76 -0.01868 0.00002 0.00223 0.00239 0.00462 -0.01406 D77 -0.30406 -0.00006 -0.01384 -0.00560 -0.01958 -0.32364 D78 1.76919 -0.00006 -0.01476 -0.00525 -0.02000 1.74919 D79 -2.31256 -0.00012 -0.01646 -0.00476 -0.02116 -2.33372 D80 0.30430 0.00013 0.01372 0.00502 0.01890 0.32321 D81 -1.76826 0.00011 0.01547 0.00385 0.01936 -1.74890 D82 2.31399 0.00000 0.01596 0.00350 0.01942 2.33341 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.034393 0.001800 NO RMS Displacement 0.005578 0.001200 NO Predicted change in Energy=-1.358868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.002357 -1.110236 -0.017507 2 1 0 -7.078846 -1.170630 -0.016882 3 6 0 -5.270896 0.011688 -0.100699 4 1 0 -5.652151 1.017045 -0.178988 5 6 0 -3.770010 -0.209822 -0.057119 6 1 0 -3.188321 0.729719 -0.125630 7 6 0 -5.190443 -2.386988 0.101954 8 1 0 -5.819527 -3.295536 0.170571 9 6 0 -3.445840 -1.136313 -1.261534 10 1 0 -3.540425 -0.602743 -2.226714 11 6 0 -4.295682 -2.438251 -1.167341 12 1 0 -4.885080 -2.661029 -2.077265 13 6 0 -4.289001 -2.249308 1.356036 14 1 0 -4.916675 -2.244102 2.263726 15 1 0 -3.633967 -3.135805 1.432464 16 6 0 -3.453626 -0.954128 1.266067 17 1 0 -3.674242 -0.292418 2.121945 18 1 0 -2.372937 -1.176909 1.310903 19 8 0 -3.334988 -3.514057 -1.102485 20 8 0 -2.070810 -1.578081 -1.241817 21 6 0 -2.020386 -2.969703 -0.882972 22 1 0 -1.756363 -3.066202 0.179290 23 1 0 -1.336910 -3.466240 -1.586706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078181 0.000000 3 C 1.341890 2.161847 0.000000 4 H 2.161954 2.616803 1.078066 0.000000 5 C 2.407423 3.445746 1.517770 2.250002 0.000000 6 H 3.363915 4.331205 2.203023 2.481101 1.107155 7 C 1.517752 2.249381 2.408566 3.446672 2.604417 8 H 2.200985 2.477145 3.363379 4.329961 3.711333 9 C 2.843249 3.840452 2.448729 3.267517 1.553733 10 H 3.346529 4.210258 2.809269 3.358018 2.216808 11 C 2.449180 3.267479 2.844463 3.841344 2.544567 12 H 2.809959 3.358434 3.346503 4.209523 3.366420 13 C 2.473802 3.291152 2.863267 3.857919 2.534929 14 H 2.769184 3.320918 3.287030 4.140393 3.292333 15 H 3.437240 4.222524 3.864821 4.890400 3.286144 16 C 2.857965 3.851630 2.470490 3.287434 1.550778 17 H 3.265915 4.115479 2.753531 3.304711 2.182731 18 H 3.865464 4.889645 3.435630 4.217399 2.181412 19 O 3.751052 4.548258 4.145141 5.172328 3.492850 20 O 4.144258 5.171741 3.751009 4.548658 2.482524 21 C 4.479145 5.438271 4.479560 5.438701 3.370484 22 H 4.678996 5.653362 4.680144 5.654948 3.502795 23 H 5.457063 6.379969 5.457147 6.379876 4.343256 6 7 8 9 10 6 H 0.000000 7 C 3.711355 0.000000 8 H 4.818055 1.107210 0.000000 9 C 2.199697 2.543016 3.513910 0.000000 10 H 2.512764 3.365826 4.265257 1.106894 0.000000 11 C 3.513893 1.553813 2.201601 1.557610 2.249839 12 H 4.264392 2.217508 2.515662 2.249797 2.463123 13 C 3.504488 1.550573 2.200552 2.966708 4.013432 14 H 4.188059 2.183718 2.510370 3.977187 4.975156 15 H 4.191484 2.180276 2.528747 3.360207 4.451375 16 C 2.200579 2.534716 3.504254 2.534171 3.511485 17 H 2.516442 3.281228 4.174785 3.494604 4.361771 18 H 2.522640 3.296087 4.203323 2.787509 3.769274 19 O 4.357223 2.482674 2.800242 2.385634 3.127594 20 O 2.796542 3.491728 4.358597 1.444388 2.020167 21 C 3.952640 3.370297 3.955957 2.352987 3.117476 22 H 4.068476 3.501460 4.069640 2.941901 3.878191 23 H 4.813370 4.343510 4.817781 3.159412 3.669428 11 12 13 14 15 11 C 0.000000 12 H 1.106789 0.000000 13 C 2.530449 3.508900 0.000000 14 H 3.492212 4.361081 1.103587 0.000000 15 H 2.771901 3.756181 1.104892 1.769596 0.000000 16 C 2.972062 4.017517 1.543839 2.190860 2.195433 17 H 3.976203 4.970896 2.189512 2.317932 2.926065 18 H 3.380773 4.471371 2.196219 2.918454 2.332863 19 O 1.443778 2.020058 2.924732 3.930127 2.580394 20 O 2.386524 3.129036 3.481344 4.564139 3.467238 21 C 2.353780 3.118988 3.267834 4.337822 2.827098 22 H 2.942088 3.878798 2.909691 3.874054 2.258470 23 H 3.160216 3.671311 4.342291 5.397608 3.808024 16 17 18 19 20 16 C 0.000000 17 H 1.104110 0.000000 18 H 1.104324 1.770172 0.000000 19 O 3.489606 4.570667 3.494602 0.000000 20 O 2.931037 3.941931 2.601653 2.316368 0.000000 21 C 3.276445 4.351163 2.855082 1.439683 1.438027 22 H 2.919357 3.891792 2.286950 2.082206 2.081568 23 H 4.350806 5.412057 3.835430 2.056471 2.054921 21 22 23 21 C 0.000000 22 H 1.098828 0.000000 23 H 1.099513 1.858686 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 -2.020536 -0.673105 -0.657522 2 1 0 -2.799492 -1.312017 -1.041571 3 6 0 -2.021855 0.668782 -0.660390 4 1 0 -2.801812 1.304779 -1.046915 5 6 0 -0.794179 1.301564 -0.031087 6 1 0 -0.818977 2.408369 -0.043761 7 6 0 -0.791409 -1.302850 -0.028045 8 1 0 -0.818492 -2.409683 -0.038068 9 6 0 0.416985 0.777756 -0.851327 10 1 0 0.455203 1.230021 -1.860886 11 6 0 0.418694 -0.779853 -0.850516 12 1 0 0.456857 -1.233101 -1.859521 13 6 0 -0.688584 -0.770905 1.424793 14 1 0 -1.528369 -1.164517 2.022901 15 1 0 0.236173 -1.157865 1.889416 16 6 0 -0.699353 0.772896 1.423709 17 1 0 -1.554429 1.153230 2.009583 18 1 0 0.212225 1.174850 1.900144 19 8 0 1.676908 -1.157142 -0.251311 20 8 0 1.674425 1.159225 -0.251675 21 6 0 2.294175 0.002825 0.337029 22 1 0 2.116478 0.002349 1.421393 23 1 0 3.350332 0.004257 0.031316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946404 1.1848293 1.0821309 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 389.1694984430 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000438 0.000181 0.000085 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113663971423 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000144150 -0.000127690 -0.000153146 2 1 -0.000022934 0.000027789 0.000070269 3 6 0.000097381 0.000076905 -0.000145706 4 1 -0.000010751 0.000042053 0.000062112 5 6 -0.000004243 0.000039899 0.000011987 6 1 -0.000056366 0.000031082 0.000064044 7 6 -0.000135679 -0.000056391 0.000041529 8 1 0.000143958 -0.000073763 -0.000040741 9 6 0.000292370 0.000003303 0.000032621 10 1 -0.000041579 -0.000058552 0.000029741 11 6 0.000093893 0.000093140 -0.000006188 12 1 0.000008323 0.000037242 0.000020901 13 6 -0.000090844 -0.000145755 0.000063883 14 1 0.000005888 0.000065394 -0.000046382 15 1 -0.000062533 -0.000089845 0.000060506 16 6 -0.000078260 0.000249383 0.000066824 17 1 0.000173564 -0.000055946 -0.000104466 18 1 0.000125199 -0.000041386 -0.000054411 19 8 0.000599477 0.000318948 -0.000013733 20 8 -0.000439535 0.000042484 -0.000099171 21 6 -0.000255526 -0.000415851 0.000038022 22 1 0.000019065 -0.000015559 0.000169277 23 1 -0.000216717 0.000053115 -0.000067774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599477 RMS 0.000145697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608514 RMS 0.000078062 Search for a local minimum. Step number 40 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 34 35 36 37 38 39 40 DE= -1.26D-05 DEPred=-1.36D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 7.5421D-01 1.8347D-01 Trust test= 9.24D-01 RLast= 6.12D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00318 0.00600 0.00710 0.01299 0.01394 Eigenvalues --- 0.01677 0.02133 0.02726 0.03370 0.03978 Eigenvalues --- 0.04131 0.04688 0.04957 0.05086 0.05305 Eigenvalues --- 0.05540 0.05578 0.05927 0.06905 0.07035 Eigenvalues --- 0.07387 0.08048 0.08355 0.08520 0.08698 Eigenvalues --- 0.08985 0.09339 0.09723 0.10132 0.10977 Eigenvalues --- 0.11001 0.11345 0.13128 0.15994 0.16005 Eigenvalues --- 0.16679 0.18500 0.19102 0.22511 0.24018 Eigenvalues --- 0.24294 0.26926 0.27095 0.30839 0.33045 Eigenvalues --- 0.34461 0.36129 0.37037 0.37223 0.37234 Eigenvalues --- 0.37236 0.37268 0.37439 0.37635 0.37999 Eigenvalues --- 0.39473 0.41885 0.43508 0.45525 0.51097 Eigenvalues --- 0.59653 0.62306 0.73802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.66249900D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16540 -0.09302 -0.12810 0.00531 0.05040 Iteration 1 RMS(Cart)= 0.00169747 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 0.00002 -0.00003 0.00002 -0.00001 2.03746 R2 2.53581 0.00019 -0.00003 0.00009 0.00006 2.53586 R3 2.86814 0.00009 -0.00004 0.00020 0.00016 2.86830 R4 2.03725 0.00004 0.00007 0.00007 0.00014 2.03739 R5 2.86817 0.00002 -0.00008 0.00014 0.00006 2.86822 R6 2.09222 -0.00001 -0.00010 0.00001 -0.00009 2.09213 R7 2.93613 -0.00002 0.00000 0.00007 0.00007 2.93620 R8 2.93055 -0.00002 0.00009 0.00000 0.00009 2.93064 R9 2.09232 -0.00002 -0.00004 -0.00003 -0.00007 2.09225 R10 2.93628 -0.00002 0.00003 -0.00015 -0.00011 2.93617 R11 2.93016 0.00003 -0.00005 0.00009 0.00003 2.93019 R12 2.09173 -0.00005 -0.00006 -0.00006 -0.00012 2.09160 R13 2.94346 -0.00013 -0.00043 -0.00001 -0.00044 2.94301 R14 2.72950 -0.00030 0.00019 -0.00037 -0.00018 2.72931 R15 2.09153 -0.00003 -0.00011 -0.00007 -0.00017 2.09135 R16 2.72835 0.00000 0.00034 0.00023 0.00057 2.72891 R17 2.08548 -0.00004 0.00007 -0.00002 0.00005 2.08553 R18 2.08794 0.00004 0.00019 0.00008 0.00027 2.08822 R19 2.91743 0.00023 -0.00013 0.00016 0.00003 2.91747 R20 2.08646 -0.00015 -0.00016 -0.00024 -0.00040 2.08606 R21 2.08687 0.00013 0.00032 0.00026 0.00057 2.08744 R22 2.72061 -0.00061 -0.00019 -0.00097 -0.00116 2.71945 R23 2.71748 0.00012 -0.00090 0.00034 -0.00056 2.71692 R24 2.07648 0.00017 0.00032 0.00016 0.00048 2.07696 R25 2.07778 -0.00012 0.00036 -0.00019 0.00017 2.07795 A1 2.20323 -0.00001 0.00016 -0.00006 0.00011 2.20334 A2 2.07938 0.00004 0.00003 0.00016 0.00020 2.07957 A3 2.00050 -0.00003 -0.00022 -0.00011 -0.00033 2.00017 A4 2.20361 0.00001 -0.00003 -0.00007 -0.00010 2.20352 A5 1.99900 0.00000 0.00022 0.00013 0.00036 1.99935 A6 2.08048 0.00000 -0.00022 -0.00005 -0.00026 2.08022 A7 1.97569 -0.00002 -0.00030 -0.00015 -0.00046 1.97523 A8 1.84532 -0.00004 -0.00009 0.00022 0.00013 1.84545 A9 1.87161 0.00008 0.00049 0.00029 0.00078 1.87238 A10 1.92670 0.00006 0.00030 0.00028 0.00058 1.92728 A11 1.93147 -0.00003 0.00008 -0.00009 -0.00001 1.93146 A12 1.90991 -0.00006 -0.00049 -0.00056 -0.00105 1.90885 A13 1.97275 0.00003 0.00027 0.00043 0.00070 1.97344 A14 1.84575 -0.00005 -0.00015 -0.00022 -0.00036 1.84539 A15 1.87545 0.00006 -0.00036 -0.00007 -0.00043 1.87501 A16 1.92915 0.00002 -0.00024 -0.00023 -0.00047 1.92868 A17 1.93163 -0.00002 0.00004 -0.00006 -0.00002 1.93160 A18 1.90587 -0.00004 0.00044 0.00015 0.00059 1.90646 A19 1.95052 -0.00001 0.00003 0.00021 0.00023 1.95075 A20 1.91528 0.00006 -0.00013 -0.00009 -0.00022 1.91506 A21 1.95026 0.00006 -0.00038 0.00051 0.00010 1.95036 A22 1.99218 -0.00004 0.00061 -0.00035 0.00025 1.99244 A23 1.81387 0.00003 -0.00014 -0.00001 -0.00015 1.81372 A24 1.83686 -0.00011 0.00000 -0.00026 -0.00024 1.83662 A25 1.91347 0.00005 0.00026 0.00020 0.00046 1.91393 A26 1.95150 -0.00002 -0.00015 0.00001 -0.00014 1.95136 A27 1.95095 0.00001 -0.00062 0.00024 -0.00039 1.95055 A28 1.99224 -0.00003 0.00038 -0.00016 0.00023 1.99247 A29 1.83640 -0.00003 0.00018 -0.00019 0.00002 1.83642 A30 1.81450 0.00002 -0.00010 -0.00012 -0.00023 1.81426 A31 1.91238 0.00003 -0.00020 -0.00003 -0.00023 1.91216 A32 1.90642 -0.00003 -0.00001 0.00008 0.00007 1.90650 A33 1.91977 -0.00003 0.00005 0.00010 0.00015 1.91992 A34 1.85884 -0.00001 -0.00067 -0.00032 -0.00100 1.85785 A35 1.93022 0.00000 0.00053 -0.00003 0.00050 1.93072 A36 1.93515 0.00004 0.00027 0.00019 0.00046 1.93561 A37 1.91982 0.00000 -0.00002 -0.00005 -0.00008 1.91975 A38 1.91028 -0.00002 0.00019 0.00027 0.00045 1.91073 A39 1.90828 -0.00001 -0.00038 -0.00028 -0.00066 1.90762 A40 1.92783 0.00004 0.00107 0.00039 0.00146 1.92929 A41 1.93683 0.00001 -0.00005 0.00012 0.00007 1.93690 A42 1.85977 -0.00002 -0.00083 -0.00045 -0.00129 1.85848 A43 1.90996 0.00012 -0.00037 0.00036 0.00008 1.91004 A44 1.91004 0.00011 0.00003 0.00029 0.00039 1.91043 A45 1.87113 -0.00012 0.00066 -0.00044 0.00029 1.87141 A46 1.91091 0.00007 -0.00066 0.00079 0.00012 1.91103 A47 1.87472 -0.00014 0.00062 -0.00042 0.00019 1.87491 A48 1.91203 0.00007 -0.00039 0.00044 0.00004 1.91207 A49 1.87455 -0.00001 0.00074 -0.00116 -0.00042 1.87413 A50 2.01498 0.00010 -0.00085 0.00067 -0.00018 2.01480 D1 0.00013 0.00000 0.00015 -0.00060 -0.00045 -0.00032 D2 3.12640 -0.00002 -0.00087 0.00016 -0.00071 3.12569 D3 -3.12797 0.00004 0.00101 0.00053 0.00154 -3.12643 D4 -0.00170 0.00001 -0.00001 0.00129 0.00128 -0.00041 D5 0.01071 0.00004 0.00111 0.00042 0.00152 0.01223 D6 2.12356 0.00005 0.00088 0.00024 0.00112 2.12468 D7 -2.12556 0.00001 0.00114 0.00027 0.00141 -2.12415 D8 3.13983 0.00001 0.00031 -0.00063 -0.00032 3.13952 D9 -1.03050 0.00002 0.00008 -0.00080 -0.00072 -1.03122 D10 1.00357 -0.00003 0.00035 -0.00077 -0.00043 1.00314 D11 -3.13996 0.00001 0.00020 -0.00055 -0.00035 -3.14031 D12 1.03196 -0.00003 0.00008 -0.00096 -0.00089 1.03107 D13 -1.00471 0.00001 0.00046 -0.00056 -0.00011 -1.00482 D14 -0.01252 -0.00001 -0.00074 0.00015 -0.00059 -0.01311 D15 -2.12379 -0.00006 -0.00087 -0.00026 -0.00112 -2.12491 D16 2.12273 -0.00001 -0.00048 0.00014 -0.00034 2.12238 D17 1.25180 -0.00004 0.00079 -0.00026 0.00054 1.25233 D18 -0.97641 -0.00003 0.00008 0.00012 0.00020 -0.97622 D19 -3.00706 0.00004 0.00039 0.00019 0.00057 -3.00650 D20 -0.89098 -0.00003 0.00105 -0.00037 0.00067 -0.89030 D21 -3.11919 -0.00002 0.00033 0.00000 0.00033 -3.11886 D22 1.13334 0.00004 0.00065 0.00007 0.00070 1.13405 D23 -3.02080 0.00001 0.00108 -0.00007 0.00101 -3.01979 D24 1.03417 0.00002 0.00036 0.00030 0.00067 1.03484 D25 -0.99648 0.00008 0.00068 0.00037 0.00104 -0.99544 D26 0.96332 -0.00004 -0.00174 -0.00135 -0.00309 0.96022 D27 -1.15779 -0.00008 -0.00317 -0.00198 -0.00515 -1.16294 D28 3.09431 -0.00004 -0.00206 -0.00142 -0.00348 3.09083 D29 3.12586 -0.00002 -0.00174 -0.00141 -0.00315 3.12271 D30 1.00475 -0.00007 -0.00317 -0.00203 -0.00520 0.99955 D31 -1.02634 -0.00002 -0.00206 -0.00148 -0.00354 -1.02987 D32 -1.03037 0.00000 -0.00164 -0.00149 -0.00313 -1.03350 D33 3.13171 -0.00004 -0.00307 -0.00211 -0.00519 3.12652 D34 1.10062 0.00000 -0.00196 -0.00156 -0.00352 1.09710 D35 0.97691 0.00001 0.00014 0.00003 0.00016 0.97707 D36 -1.25071 0.00002 -0.00046 0.00007 -0.00039 -1.25111 D37 3.00629 0.00000 0.00016 0.00007 0.00024 3.00653 D38 3.11780 0.00003 0.00024 0.00028 0.00051 3.11832 D39 0.89018 0.00004 -0.00036 0.00032 -0.00004 0.89014 D40 -1.13601 0.00002 0.00026 0.00032 0.00059 -1.13542 D41 -1.03644 -0.00002 0.00043 0.00015 0.00057 -1.03587 D42 3.01912 -0.00001 -0.00017 0.00019 0.00002 3.01914 D43 0.99293 -0.00002 0.00044 0.00019 0.00065 0.99358 D44 1.17810 0.00000 -0.00108 -0.00115 -0.00224 1.17586 D45 -3.07498 -0.00002 -0.00200 -0.00152 -0.00352 -3.07850 D46 -0.94730 0.00000 -0.00164 -0.00117 -0.00281 -0.95011 D47 -0.98344 -0.00007 -0.00120 -0.00160 -0.00280 -0.98624 D48 1.04667 -0.00009 -0.00212 -0.00196 -0.00408 1.04259 D49 -3.10884 -0.00007 -0.00176 -0.00161 -0.00337 -3.11221 D50 -3.11089 -0.00004 -0.00122 -0.00137 -0.00259 -3.11348 D51 -1.08078 -0.00006 -0.00214 -0.00173 -0.00387 -1.08465 D52 1.04689 -0.00005 -0.00178 -0.00138 -0.00316 1.04374 D53 -0.00092 0.00001 -0.00006 0.00017 0.00011 -0.00081 D54 2.20376 0.00000 0.00026 0.00022 0.00048 2.20424 D55 -2.10148 -0.00001 0.00044 -0.00012 0.00032 -2.10116 D56 -2.20571 0.00000 -0.00045 0.00023 -0.00022 -2.20593 D57 -0.00103 -0.00001 -0.00014 0.00029 0.00015 -0.00088 D58 1.97691 -0.00002 0.00004 -0.00005 -0.00001 1.97691 D59 2.10003 0.00005 -0.00058 0.00057 -0.00002 2.10001 D60 -1.97848 0.00004 -0.00027 0.00063 0.00035 -1.97813 D61 -0.00053 0.00003 -0.00009 0.00029 0.00019 -0.00034 D62 1.88135 -0.00001 0.00096 -0.00058 0.00038 1.88173 D63 -2.29583 0.00003 0.00070 -0.00008 0.00062 -2.29521 D64 -0.19639 -0.00004 0.00133 -0.00059 0.00073 -0.19566 D65 -1.87863 0.00000 -0.00132 -0.00004 -0.00138 -1.88001 D66 0.19703 0.00005 -0.00123 0.00021 -0.00102 0.19601 D67 2.29662 0.00001 -0.00075 -0.00011 -0.00087 2.29575 D68 -0.01060 0.00004 0.00213 0.00188 0.00401 -0.00659 D69 2.10000 0.00005 0.00304 0.00243 0.00547 2.10547 D70 -2.12457 0.00005 0.00265 0.00219 0.00484 -2.11972 D71 -2.12535 0.00002 0.00200 0.00187 0.00387 -2.12148 D72 -0.01475 0.00003 0.00291 0.00242 0.00533 -0.00942 D73 2.04387 0.00003 0.00252 0.00218 0.00470 2.04857 D74 2.09991 0.00001 0.00233 0.00217 0.00450 2.10441 D75 -2.07268 0.00001 0.00324 0.00272 0.00596 -2.06672 D76 -0.01406 0.00002 0.00285 0.00248 0.00533 -0.00873 D77 -0.32364 -0.00004 0.00201 -0.00049 0.00151 -0.32213 D78 1.74919 0.00002 0.00157 0.00021 0.00179 1.75098 D79 -2.33372 0.00009 0.00049 0.00127 0.00176 -2.33196 D80 0.32321 0.00008 -0.00202 0.00071 -0.00129 0.32191 D81 -1.74890 0.00002 -0.00140 -0.00022 -0.00162 -1.75052 D82 2.33341 -0.00015 -0.00060 -0.00056 -0.00114 2.33227 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011211 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-2.811519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.002987 -1.110746 -0.018518 2 1 0 -7.079463 -1.171268 -0.017517 3 6 0 -5.271555 0.011316 -0.100588 4 1 0 -5.652977 1.016771 -0.177836 5 6 0 -3.770556 -0.209624 -0.056977 6 1 0 -3.189690 0.730409 -0.124956 7 6 0 -5.190587 -2.387218 0.101714 8 1 0 -5.818685 -3.296444 0.169761 9 6 0 -3.445799 -1.136004 -1.261364 10 1 0 -3.539904 -0.602591 -2.226603 11 6 0 -4.295276 -2.437899 -1.167141 12 1 0 -4.884163 -2.661353 -2.077119 13 6 0 -4.290533 -2.248479 1.356699 14 1 0 -4.919546 -2.241074 2.263480 15 1 0 -3.637419 -3.136298 1.436225 16 6 0 -3.452864 -0.954852 1.265432 17 1 0 -3.668310 -0.292679 2.121995 18 1 0 -2.372182 -1.179760 1.307197 19 8 0 -3.334200 -3.513722 -1.101535 20 8 0 -2.070884 -1.577791 -1.241176 21 6 0 -2.020121 -2.969295 -0.883102 22 1 0 -1.754804 -3.066363 0.179050 23 1 0 -1.336979 -3.465085 -1.587825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078177 0.000000 3 C 1.341921 2.161929 0.000000 4 H 2.161994 2.616884 1.078142 0.000000 5 C 2.407747 3.446038 1.517799 2.249924 0.000000 6 H 3.363899 4.331080 2.202691 2.480440 1.107108 7 C 1.517837 2.249578 2.408412 3.446606 2.604532 8 H 2.201520 2.478105 3.363587 4.330370 3.711428 9 C 2.843328 3.840822 2.448904 3.268044 1.553769 10 H 3.346735 4.210930 2.809882 3.359294 2.216957 11 C 2.448866 3.267673 2.844172 3.841461 2.544210 12 H 2.809624 3.358818 3.346627 4.210339 3.366314 13 C 2.473491 3.290438 2.862301 3.856541 2.534914 14 H 2.767490 3.318534 3.284203 4.136605 3.291123 15 H 3.437302 4.221655 3.865187 4.890363 3.288282 16 C 2.859363 3.852923 2.471260 3.287980 1.550825 17 H 3.271352 4.121334 2.757297 3.307988 2.182950 18 H 3.865880 4.890137 3.436115 4.218257 2.181190 19 O 3.750952 4.548536 4.145013 5.172554 3.492646 20 O 4.144208 5.171892 3.751066 4.549048 2.482558 21 C 4.479389 5.438665 4.479754 5.439096 3.370800 22 H 4.680868 5.655264 4.681650 5.656421 3.504272 23 H 5.456854 6.379936 5.456934 6.379885 4.343250 6 7 8 9 10 6 H 0.000000 7 C 3.711411 0.000000 8 H 4.818093 1.107171 0.000000 9 C 2.200117 2.543188 3.513717 0.000000 10 H 2.513257 3.366112 4.265237 1.106829 0.000000 11 C 3.513780 1.553752 2.201177 1.557376 2.249756 12 H 4.264532 2.217286 2.514983 2.249675 2.463307 13 C 3.504416 1.550591 2.200523 2.967395 4.014031 14 H 4.186495 2.183587 2.511158 3.977140 4.974825 15 H 4.193944 2.180452 2.527350 3.363760 4.454827 16 C 2.200578 2.534876 3.504377 2.533292 3.510836 17 H 2.514871 3.284198 4.178269 3.493970 4.361518 18 H 2.523515 3.294625 4.201488 2.784256 3.766224 19 O 4.357435 2.482537 2.799297 2.385696 3.127743 20 O 2.797403 3.491572 4.357812 1.444291 2.019926 21 C 3.953541 3.370539 3.955330 2.352997 3.117053 22 H 4.070233 3.503116 4.070400 2.942880 3.878649 23 H 4.814010 4.343574 4.816974 3.158847 3.668077 11 12 13 14 15 11 C 0.000000 12 H 1.106697 0.000000 13 C 2.530943 3.509126 0.000000 14 H 3.492509 4.361042 1.103614 0.000000 15 H 2.774536 3.758128 1.105036 1.769075 0.000000 16 C 2.970943 4.016642 1.543856 2.191261 2.195891 17 H 3.976616 4.972069 2.190432 2.319882 2.925304 18 H 3.376915 4.467523 2.196517 2.920605 2.333562 19 O 1.444080 2.020069 2.925462 3.931448 2.583528 20 O 2.386040 3.128490 3.482187 4.564804 3.471520 21 C 2.353590 3.118211 3.269718 4.340271 2.832458 22 H 2.942991 3.879074 2.913025 3.878343 2.264867 23 H 3.159684 3.669865 4.344403 5.400513 3.813791 16 17 18 19 20 16 C 0.000000 17 H 1.103897 0.000000 18 H 1.104628 1.769394 0.000000 19 O 3.487755 4.569233 3.489248 0.000000 20 O 2.929336 3.938807 2.596809 2.315880 0.000000 21 C 3.275200 4.348724 2.850227 1.439069 1.437733 22 H 2.919266 3.889712 2.283230 2.081951 2.081536 23 H 4.349634 5.409438 3.830862 2.056146 2.054424 21 22 23 21 C 0.000000 22 H 1.099082 0.000000 23 H 1.099602 1.858871 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 -2.020783 -0.672687 -0.658067 2 1 0 -2.800282 -1.311277 -1.041537 3 6 0 -2.021903 0.669232 -0.659901 4 1 0 -2.802214 1.305603 -1.045303 5 6 0 -0.793915 1.301847 -0.030965 6 1 0 -0.819193 2.408596 -0.043497 7 6 0 -0.791913 -1.302683 -0.028135 8 1 0 -0.818290 -2.409494 -0.038228 9 6 0 0.417090 0.777803 -0.851356 10 1 0 0.455731 1.230216 -1.860762 11 6 0 0.418174 -0.779572 -0.850442 12 1 0 0.456548 -1.233090 -1.859217 13 6 0 -0.690327 -0.770771 1.424821 14 1 0 -1.531945 -1.162775 2.021458 15 1 0 0.232350 -1.160598 1.891517 16 6 0 -0.697180 0.773070 1.423715 17 1 0 -1.548496 1.157030 2.012294 18 1 0 0.217097 1.172907 1.897458 19 8 0 1.676349 -1.157431 -0.250788 20 8 0 1.674652 1.158448 -0.251668 21 6 0 2.294434 0.002015 0.336217 22 1 0 2.118369 0.001841 1.421105 23 1 0 3.350259 0.003371 0.029039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948228 1.1848347 1.0821293 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 389.1725189011 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000075 0.000215 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113668018964 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 -0.000076135 -0.000124951 0.000009000 2 1 -0.000010338 0.000020390 0.000023803 3 6 0.000087311 0.000077251 -0.000134415 4 1 -0.000004820 0.000008025 0.000035801 5 6 -0.000041092 -0.000013906 0.000041304 6 1 -0.000019643 0.000023549 0.000036165 7 6 -0.000128907 0.000027052 -0.000015450 8 1 0.000090205 -0.000049345 -0.000016352 9 6 0.000263518 0.000065679 0.000026317 10 1 -0.000067455 -0.000032877 0.000005298 11 6 0.000123079 -0.000121766 0.000028387 12 1 -0.000014824 0.000041677 -0.000027146 13 6 -0.000018429 -0.000218502 0.000105305 14 1 0.000008197 0.000133888 -0.000047673 15 1 -0.000046445 0.000010572 -0.000002207 16 6 0.000044967 0.000212055 0.000024245 17 1 0.000023463 -0.000073662 -0.000053348 18 1 0.000023917 -0.000068849 -0.000063780 19 8 0.000215405 0.000265522 -0.000072984 20 8 -0.000318428 0.000305863 -0.000134264 21 6 0.000072077 -0.000511674 0.000196688 22 1 -0.000002242 -0.000001694 0.000078386 23 1 -0.000203380 0.000025702 -0.000043080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511674 RMS 0.000122880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340350 RMS 0.000054481 Search for a local minimum. Step number 41 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 34 35 36 37 38 39 40 41 DE= -4.05D-06 DEPred=-2.81D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 7.5421D-01 6.7894D-02 Trust test= 1.44D+00 RLast= 2.26D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00292 0.00452 0.00686 0.01303 0.01392 Eigenvalues --- 0.01681 0.02141 0.02925 0.03340 0.03969 Eigenvalues --- 0.04130 0.04781 0.04959 0.05152 0.05338 Eigenvalues --- 0.05548 0.05585 0.05939 0.06837 0.07012 Eigenvalues --- 0.07456 0.08042 0.08402 0.08526 0.08704 Eigenvalues --- 0.09001 0.09388 0.09793 0.10201 0.10558 Eigenvalues --- 0.11278 0.11536 0.13052 0.15981 0.16004 Eigenvalues --- 0.16683 0.18628 0.19440 0.22562 0.24124 Eigenvalues --- 0.24330 0.26368 0.27136 0.30246 0.32968 Eigenvalues --- 0.34400 0.36395 0.37074 0.37222 0.37234 Eigenvalues --- 0.37234 0.37270 0.37429 0.37697 0.37968 Eigenvalues --- 0.40300 0.42458 0.42567 0.45105 0.51117 Eigenvalues --- 0.57378 0.60850 0.76401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-9.23258151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81080 -0.81786 -0.05508 0.09156 -0.02941 Iteration 1 RMS(Cart)= 0.00157433 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03746 0.00001 0.00001 -0.00001 0.00000 2.03746 R2 2.53586 0.00013 0.00013 0.00004 0.00017 2.53604 R3 2.86830 0.00001 0.00015 -0.00023 -0.00008 2.86822 R4 2.03739 0.00001 0.00010 -0.00002 0.00009 2.03748 R5 2.86822 -0.00002 0.00007 -0.00018 -0.00011 2.86811 R6 2.09213 0.00001 -0.00005 0.00001 -0.00004 2.09209 R7 2.93620 -0.00003 0.00005 -0.00026 -0.00021 2.93599 R8 2.93064 -0.00004 0.00000 0.00001 0.00000 2.93064 R9 2.09225 -0.00001 -0.00006 -0.00003 -0.00009 2.09216 R10 2.93617 0.00001 -0.00006 0.00019 0.00012 2.93629 R11 2.93019 0.00002 0.00004 0.00001 0.00006 2.93025 R12 2.09160 -0.00001 -0.00009 0.00002 -0.00007 2.09154 R13 2.94301 0.00000 -0.00035 0.00042 0.00007 2.94308 R14 2.72931 -0.00020 -0.00034 -0.00022 -0.00057 2.72875 R15 2.09135 0.00002 -0.00008 0.00008 -0.00001 2.09135 R16 2.72891 -0.00008 0.00021 -0.00018 0.00003 2.72895 R17 2.08553 -0.00004 -0.00004 -0.00006 -0.00011 2.08542 R18 2.08822 -0.00004 0.00014 -0.00013 0.00001 2.08823 R19 2.91747 0.00010 0.00023 0.00009 0.00033 2.91779 R20 2.08606 -0.00009 -0.00038 -0.00015 -0.00053 2.08554 R21 2.08744 0.00004 0.00038 0.00004 0.00042 2.08786 R22 2.71945 -0.00028 -0.00083 -0.00005 -0.00088 2.71856 R23 2.71692 0.00034 -0.00036 0.00044 0.00008 2.71700 R24 2.07696 0.00008 0.00038 0.00004 0.00042 2.07738 R25 2.07795 -0.00011 0.00004 -0.00015 -0.00011 2.07784 A1 2.20334 -0.00001 0.00000 -0.00006 -0.00006 2.20328 A2 2.07957 0.00002 0.00019 0.00007 0.00026 2.07983 A3 2.00017 -0.00001 -0.00021 0.00000 -0.00021 1.99996 A4 2.20352 0.00000 -0.00008 -0.00008 -0.00016 2.20335 A5 1.99935 0.00000 0.00022 0.00011 0.00033 1.99968 A6 2.08022 0.00000 -0.00014 -0.00005 -0.00019 2.08002 A7 1.97523 -0.00001 -0.00026 -0.00003 -0.00030 1.97494 A8 1.84545 -0.00001 0.00008 -0.00023 -0.00015 1.84531 A9 1.87238 0.00004 0.00060 0.00039 0.00099 1.87337 A10 1.92728 0.00003 0.00040 0.00004 0.00045 1.92773 A11 1.93146 -0.00001 -0.00008 -0.00003 -0.00011 1.93135 A12 1.90885 -0.00004 -0.00076 -0.00014 -0.00091 1.90794 A13 1.97344 0.00002 0.00059 0.00034 0.00093 1.97437 A14 1.84539 -0.00001 -0.00030 0.00020 -0.00010 1.84529 A15 1.87501 0.00002 -0.00020 -0.00044 -0.00064 1.87437 A16 1.92868 0.00001 -0.00035 -0.00007 -0.00042 1.92826 A17 1.93160 0.00000 -0.00009 -0.00018 -0.00027 1.93134 A18 1.90646 -0.00004 0.00035 0.00016 0.00051 1.90697 A19 1.95075 0.00000 0.00006 0.00011 0.00017 1.95092 A20 1.91506 0.00003 -0.00010 -0.00019 -0.00029 1.91477 A21 1.95036 0.00003 0.00036 0.00018 0.00055 1.95091 A22 1.99244 -0.00004 -0.00001 -0.00042 -0.00043 1.99200 A23 1.81372 0.00002 -0.00008 0.00051 0.00043 1.81415 A24 1.83662 -0.00005 -0.00023 -0.00016 -0.00040 1.83622 A25 1.91393 0.00001 0.00031 0.00011 0.00042 1.91436 A26 1.95136 0.00000 -0.00022 0.00007 -0.00015 1.95122 A27 1.95055 0.00000 -0.00001 0.00018 0.00018 1.95073 A28 1.99247 -0.00003 0.00003 -0.00036 -0.00033 1.99214 A29 1.83642 0.00001 0.00000 -0.00011 -0.00012 1.83630 A30 1.81426 0.00001 -0.00013 0.00010 -0.00002 1.81424 A31 1.91216 0.00003 -0.00012 -0.00017 -0.00029 1.91187 A32 1.90650 -0.00002 0.00007 0.00002 0.00009 1.90659 A33 1.91992 -0.00001 0.00008 -0.00012 -0.00004 1.91988 A34 1.85785 0.00003 -0.00047 0.00039 -0.00008 1.85777 A35 1.93072 -0.00004 0.00005 -0.00024 -0.00019 1.93053 A36 1.93561 0.00002 0.00036 0.00013 0.00049 1.93611 A37 1.91975 0.00002 -0.00007 0.00015 0.00007 1.91981 A38 1.91073 0.00001 0.00038 0.00019 0.00057 1.91130 A39 1.90762 -0.00001 -0.00044 -0.00021 -0.00065 1.90697 A40 1.92929 -0.00003 0.00072 -0.00005 0.00067 1.92995 A41 1.93690 -0.00002 0.00010 -0.00029 -0.00019 1.93671 A42 1.85848 0.00002 -0.00069 0.00021 -0.00049 1.85799 A43 1.91004 0.00012 -0.00007 0.00029 0.00019 1.91024 A44 1.91043 0.00005 0.00016 0.00024 0.00037 1.91081 A45 1.87141 -0.00015 -0.00003 -0.00044 -0.00049 1.87093 A46 1.91103 0.00006 0.00046 0.00028 0.00074 1.91178 A47 1.87491 -0.00012 0.00027 -0.00082 -0.00054 1.87437 A48 1.91207 0.00007 0.00011 0.00006 0.00017 1.91223 A49 1.87413 0.00003 -0.00063 0.00035 -0.00028 1.87385 A50 2.01480 0.00009 -0.00018 0.00049 0.00031 2.01511 D1 -0.00032 0.00001 -0.00043 0.00101 0.00059 0.00026 D2 3.12569 -0.00002 -0.00089 -0.00020 -0.00109 3.12460 D3 -3.12643 0.00002 0.00156 -0.00022 0.00135 -3.12508 D4 -0.00041 -0.00001 0.00110 -0.00143 -0.00033 -0.00075 D5 0.01223 0.00001 0.00148 -0.00022 0.00125 0.01348 D6 2.12468 0.00003 0.00119 0.00002 0.00121 2.12589 D7 -2.12415 -0.00001 0.00135 0.00010 0.00144 -2.12270 D8 3.13952 0.00001 -0.00036 0.00091 0.00055 3.14007 D9 -1.03122 0.00003 -0.00065 0.00116 0.00051 -1.03071 D10 1.00314 -0.00001 -0.00049 0.00123 0.00074 1.00388 D11 -3.14031 0.00002 -0.00037 0.00109 0.00072 -3.13959 D12 1.03107 -0.00001 -0.00076 0.00121 0.00044 1.03152 D13 -1.00482 0.00003 -0.00021 0.00130 0.00109 -1.00373 D14 -0.01311 -0.00001 -0.00080 -0.00003 -0.00083 -0.01394 D15 -2.12491 -0.00003 -0.00119 0.00009 -0.00111 -2.12602 D16 2.12238 0.00000 -0.00064 0.00018 -0.00046 2.12192 D17 1.25233 -0.00003 0.00004 -0.00079 -0.00075 1.25158 D18 -0.97622 -0.00001 0.00008 -0.00016 -0.00009 -0.97630 D19 -3.00650 0.00002 0.00020 0.00005 0.00025 -3.00625 D20 -0.89030 -0.00003 0.00007 -0.00063 -0.00056 -0.89086 D21 -3.11886 -0.00001 0.00011 0.00000 0.00011 -3.11875 D22 1.13405 0.00002 0.00024 0.00020 0.00045 1.13450 D23 -3.01979 -0.00001 0.00041 -0.00052 -0.00011 -3.01990 D24 1.03484 0.00001 0.00045 0.00011 0.00055 1.03539 D25 -0.99544 0.00004 0.00058 0.00031 0.00089 -0.99455 D26 0.96022 -0.00003 -0.00215 -0.00095 -0.00310 0.95712 D27 -1.16294 -0.00001 -0.00324 -0.00111 -0.00434 -1.16728 D28 3.09083 -0.00004 -0.00237 -0.00134 -0.00371 3.08712 D29 3.12271 -0.00002 -0.00213 -0.00075 -0.00288 3.11983 D30 0.99955 0.00000 -0.00321 -0.00091 -0.00412 0.99542 D31 -1.02987 -0.00003 -0.00234 -0.00115 -0.00349 -1.03337 D32 -1.03350 -0.00002 -0.00218 -0.00082 -0.00299 -1.03650 D33 3.12652 0.00000 -0.00326 -0.00097 -0.00424 3.12228 D34 1.09710 -0.00003 -0.00239 -0.00121 -0.00361 1.09350 D35 0.97707 -0.00001 0.00008 -0.00024 -0.00015 0.97692 D36 -1.25111 0.00002 -0.00004 0.00010 0.00006 -1.25105 D37 3.00653 0.00000 0.00026 -0.00019 0.00007 3.00659 D38 3.11832 0.00001 0.00041 0.00026 0.00067 3.11899 D39 0.89014 0.00004 0.00029 0.00059 0.00088 0.89102 D40 -1.13542 0.00002 0.00059 0.00030 0.00089 -1.13453 D41 -1.03587 -0.00001 0.00031 0.00010 0.00040 -1.03547 D42 3.01914 0.00002 0.00018 0.00043 0.00062 3.01975 D43 0.99358 0.00000 0.00049 0.00014 0.00062 0.99420 D44 1.17586 -0.00004 -0.00185 -0.00131 -0.00316 1.17270 D45 -3.07850 0.00000 -0.00244 -0.00093 -0.00336 -3.08186 D46 -0.95011 0.00000 -0.00189 -0.00082 -0.00271 -0.95282 D47 -0.98624 -0.00007 -0.00240 -0.00132 -0.00372 -0.98996 D48 1.04259 -0.00003 -0.00298 -0.00094 -0.00392 1.03866 D49 -3.11221 -0.00003 -0.00244 -0.00084 -0.00327 -3.11549 D50 -3.11348 -0.00006 -0.00213 -0.00123 -0.00336 -3.11684 D51 -1.08465 -0.00002 -0.00272 -0.00085 -0.00357 -1.08822 D52 1.04374 -0.00002 -0.00217 -0.00074 -0.00292 1.04082 D53 -0.00081 0.00001 0.00016 0.00001 0.00018 -0.00063 D54 2.20424 0.00000 0.00016 -0.00008 0.00008 2.20431 D55 -2.10116 0.00001 0.00002 -0.00020 -0.00018 -2.10134 D56 -2.20593 0.00001 0.00017 0.00035 0.00052 -2.20541 D57 -0.00088 0.00000 0.00016 0.00026 0.00042 -0.00047 D58 1.97691 0.00001 0.00002 0.00014 0.00016 1.97707 D59 2.10001 0.00003 0.00041 0.00004 0.00045 2.10046 D60 -1.97813 0.00002 0.00040 -0.00005 0.00035 -1.97778 D61 -0.00034 0.00003 0.00027 -0.00017 0.00009 -0.00024 D62 1.88173 -0.00002 -0.00068 -0.00040 -0.00108 1.88065 D63 -2.29521 0.00002 -0.00047 0.00015 -0.00032 -2.29553 D64 -0.19566 -0.00004 -0.00062 -0.00017 -0.00078 -0.19644 D65 -1.88001 0.00003 -0.00017 0.00033 0.00016 -1.87985 D66 0.19601 0.00005 0.00020 0.00049 0.00069 0.19669 D67 2.29575 0.00002 0.00017 0.00008 0.00026 2.29601 D68 -0.00659 0.00002 0.00280 0.00086 0.00367 -0.00292 D69 2.10547 0.00002 0.00369 0.00117 0.00486 2.11033 D70 -2.11972 0.00003 0.00335 0.00121 0.00456 -2.11516 D71 -2.12148 0.00002 0.00287 0.00131 0.00417 -2.11731 D72 -0.00942 0.00002 0.00376 0.00161 0.00537 -0.00405 D73 2.04857 0.00002 0.00341 0.00166 0.00507 2.05364 D74 2.10441 0.00000 0.00318 0.00090 0.00408 2.10849 D75 -2.06672 0.00000 0.00407 0.00120 0.00528 -2.06144 D76 -0.00873 0.00001 0.00373 0.00125 0.00498 -0.00375 D77 -0.32213 -0.00003 -0.00056 -0.00053 -0.00109 -0.32322 D78 1.75098 0.00000 -0.00020 -0.00056 -0.00076 1.75022 D79 -2.33196 0.00006 0.00005 -0.00032 -0.00026 -2.33222 D80 0.32191 0.00005 0.00081 0.00040 0.00121 0.32313 D81 -1.75052 0.00002 0.00022 0.00030 0.00051 -1.75001 D82 2.33227 -0.00015 0.00080 -0.00059 0.00021 2.33248 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009763 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-1.797259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003360 -1.111343 -0.018843 2 1 0 -7.079842 -1.171792 -0.017199 3 6 0 -5.271919 0.010819 -0.100975 4 1 0 -5.653559 1.016325 -0.177117 5 6 0 -3.770905 -0.209519 -0.056915 6 1 0 -3.190688 0.730937 -0.124254 7 6 0 -5.190666 -2.387570 0.101459 8 1 0 -5.817654 -3.297536 0.169066 9 6 0 -3.445625 -1.135473 -1.261345 10 1 0 -3.540384 -0.602266 -2.226594 11 6 0 -4.294828 -2.437590 -1.167130 12 1 0 -4.883443 -2.660933 -2.077306 13 6 0 -4.291790 -2.248066 1.357241 14 1 0 -4.922066 -2.237722 2.263047 15 1 0 -3.640551 -3.137024 1.439471 16 6 0 -3.451970 -0.955720 1.264648 17 1 0 -3.663143 -0.293615 2.121966 18 1 0 -2.371407 -1.182834 1.303333 19 8 0 -3.333371 -3.513107 -1.101737 20 8 0 -2.071073 -1.577424 -1.241454 21 6 0 -2.019896 -2.968750 -0.882575 22 1 0 -1.754498 -3.065334 0.179829 23 1 0 -1.336845 -3.464508 -1.587318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078180 0.000000 3 C 1.342013 2.161984 0.000000 4 H 2.162032 2.616814 1.078188 0.000000 5 C 2.408026 3.446246 1.517739 2.249784 0.000000 6 H 3.363960 4.330977 2.202415 2.479914 1.107088 7 C 1.517794 2.249707 2.408288 3.446502 2.604748 8 H 2.202098 2.479234 3.363921 4.330840 3.711617 9 C 2.843660 3.841452 2.448631 3.268143 1.553657 10 H 3.346577 4.211123 2.809331 3.359420 2.216957 11 C 2.448790 3.268163 2.843606 3.841328 2.543889 12 H 2.809397 3.359427 3.345901 4.210228 3.365880 13 C 2.472896 3.289480 2.861749 3.855505 2.535119 14 H 2.764950 3.315377 3.281300 4.132590 3.289529 15 H 3.436995 4.220515 3.865650 4.890385 3.290357 16 C 2.860272 3.853735 2.472111 3.288562 1.550827 17 H 3.275417 4.125658 2.760853 3.311115 2.183165 18 H 3.865791 4.890121 3.436547 4.219070 2.180874 19 O 3.750996 4.549069 4.144580 5.172422 3.492389 20 O 4.144260 5.172147 3.750816 4.549126 2.482685 21 C 4.479283 5.438841 4.479328 5.438934 3.370623 22 H 4.680852 5.655406 4.681219 5.655973 3.503944 23 H 5.456543 6.379956 5.456365 6.379698 4.343010 6 7 8 9 10 6 H 0.000000 7 C 3.711596 0.000000 8 H 4.818255 1.107124 0.000000 9 C 2.200331 2.543649 3.513847 0.000000 10 H 2.513872 3.366092 4.264930 1.106794 0.000000 11 C 3.513727 1.553817 2.200892 1.557412 2.249459 12 H 4.264342 2.217235 2.514796 2.249475 2.462561 13 C 3.504527 1.550621 2.200320 2.968308 4.014616 14 H 4.184472 2.183361 2.511980 3.976955 4.973996 15 H 4.196276 2.180554 2.525762 3.367286 4.458146 16 C 2.200483 2.535008 3.504406 2.532389 3.510202 17 H 2.513648 3.286400 4.180823 3.493256 4.361229 18 H 2.524231 3.293039 4.199422 2.780964 3.763502 19 O 4.357492 2.482753 2.798763 2.385627 3.127483 20 O 2.798249 3.491649 4.357204 1.443991 2.019977 21 C 3.953920 3.370442 3.954367 2.353099 3.117453 22 H 4.070231 3.503250 4.069800 2.943002 3.879042 23 H 4.814462 4.343237 4.815643 3.158737 3.668336 11 12 13 14 15 11 C 0.000000 12 H 1.106693 0.000000 13 C 2.531477 3.509504 0.000000 14 H 3.492777 4.361108 1.103558 0.000000 15 H 2.776987 3.760208 1.105044 1.768984 0.000000 16 C 2.969830 4.015659 1.544030 2.191235 2.196409 17 H 3.976658 4.972646 2.190863 2.320418 2.924258 18 H 3.373002 4.463610 2.196701 2.922276 2.334120 19 O 1.444096 2.020064 2.926682 3.933488 2.587187 20 O 2.385476 3.127629 3.483469 4.565707 3.476057 21 C 2.353384 3.118017 3.270729 4.341881 2.836678 22 H 2.943066 3.879239 2.914117 3.880493 2.269148 23 H 3.159238 3.669356 4.345326 5.402234 3.817822 16 17 18 19 20 16 C 0.000000 17 H 1.103618 0.000000 18 H 1.104850 1.769027 0.000000 19 O 3.486269 4.567947 3.484236 0.000000 20 O 2.928129 3.936426 2.592651 2.315121 0.000000 21 C 3.273178 4.345559 2.844512 1.438601 1.437776 22 H 2.916970 3.885518 2.277420 2.082247 2.081860 23 H 4.347584 5.406017 3.825208 2.055302 2.054215 21 22 23 21 C 0.000000 22 H 1.099304 0.000000 23 H 1.099544 1.859189 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 -2.021133 -0.671790 -0.658464 2 1 0 -2.801376 -1.309651 -1.041640 3 6 0 -2.021440 0.670223 -0.659576 4 1 0 -2.802040 1.307162 -1.043583 5 6 0 -0.793464 1.302189 -0.030110 6 1 0 -0.819023 2.408921 -0.041712 7 6 0 -0.792509 -1.302558 -0.028930 8 1 0 -0.818174 -2.409333 -0.039539 9 6 0 0.417302 0.778524 -0.850884 10 1 0 0.455715 1.230980 -1.860241 11 6 0 0.417745 -0.778887 -0.850758 12 1 0 0.455939 -1.231581 -1.859906 13 6 0 -0.692015 -0.771618 1.424490 14 1 0 -1.535892 -1.161625 2.019138 15 1 0 0.228574 -1.164432 1.892821 16 6 0 -0.695091 0.772409 1.424097 17 1 0 -1.543144 1.158778 2.015280 18 1 0 0.221788 1.169676 1.895484 19 8 0 1.675975 -1.157403 -0.251594 20 8 0 1.675105 1.157718 -0.251506 21 6 0 2.294142 0.000880 0.336474 22 1 0 2.117920 0.000607 1.421561 23 1 0 3.349851 0.001740 0.029106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948940 1.1848987 1.0822281 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 389.1803976160 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 -0.000038 0.000238 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113670347470 A.U. after 9 cycles NFock= 8 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 -0.000020195 -0.000042354 -0.000000043 2 1 0.000000072 0.000009338 -0.000006481 3 6 -0.000002416 0.000039205 0.000054340 4 1 -0.000003965 -0.000014092 -0.000015504 5 6 -0.000020910 -0.000032235 0.000042109 6 1 0.000002297 0.000025464 0.000017192 7 6 -0.000023344 0.000043342 -0.000053207 8 1 0.000021465 -0.000020361 -0.000016350 9 6 0.000091950 -0.000009020 -0.000033152 10 1 -0.000024542 -0.000004737 -0.000010293 11 6 0.000060382 -0.000150912 0.000046535 12 1 -0.000024057 0.000017421 -0.000027451 13 6 0.000063413 -0.000152599 0.000066358 14 1 -0.000003946 0.000128294 -0.000006113 15 1 -0.000020863 0.000070059 -0.000023224 16 6 0.000098836 0.000075473 -0.000022051 17 1 -0.000068335 -0.000033909 0.000013589 18 1 -0.000043516 -0.000064291 -0.000043599 19 8 -0.000069756 0.000106898 -0.000032528 20 8 -0.000061413 0.000423264 -0.000114047 21 6 0.000206557 -0.000432477 0.000231502 22 1 -0.000046744 0.000011624 -0.000033011 23 1 -0.000110968 0.000006607 -0.000034572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432477 RMS 0.000097505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388656 RMS 0.000040341 Search for a local minimum. Step number 42 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 34 35 36 37 38 39 40 41 42 DE= -2.33D-06 DEPred=-1.80D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 7.5421D-01 6.4110D-02 Trust test= 1.30D+00 RLast= 2.14D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00303 0.00365 0.00697 0.01329 0.01410 Eigenvalues --- 0.01738 0.02163 0.02770 0.03353 0.03957 Eigenvalues --- 0.04120 0.04796 0.04965 0.05145 0.05327 Eigenvalues --- 0.05545 0.05582 0.05932 0.06652 0.06988 Eigenvalues --- 0.07337 0.08040 0.08414 0.08526 0.08710 Eigenvalues --- 0.09002 0.09316 0.09509 0.09807 0.10281 Eigenvalues --- 0.11249 0.11411 0.13076 0.15975 0.16002 Eigenvalues --- 0.16704 0.18593 0.19306 0.22578 0.24097 Eigenvalues --- 0.24435 0.26468 0.27082 0.30123 0.32587 Eigenvalues --- 0.34163 0.36306 0.37070 0.37221 0.37230 Eigenvalues --- 0.37234 0.37248 0.37404 0.37686 0.38090 Eigenvalues --- 0.40077 0.42078 0.42821 0.44914 0.50907 Eigenvalues --- 0.53886 0.60578 0.81019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-4.31011288D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45953 -0.52629 -0.03324 0.09367 0.00633 Iteration 1 RMS(Cart)= 0.00086262 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03746 0.00000 0.00001 0.00000 0.00001 2.03747 R2 2.53604 0.00001 0.00008 0.00001 0.00009 2.53613 R3 2.86822 -0.00001 -0.00001 -0.00011 -0.00012 2.86810 R4 2.03748 -0.00001 0.00001 -0.00001 0.00000 2.03748 R5 2.86811 0.00001 -0.00002 0.00003 0.00001 2.86812 R6 2.09209 0.00002 0.00001 0.00006 0.00007 2.09217 R7 2.93599 0.00004 -0.00010 0.00026 0.00016 2.93614 R8 2.93064 -0.00004 -0.00003 -0.00008 -0.00011 2.93053 R9 2.09216 0.00000 -0.00003 0.00001 -0.00002 2.09214 R10 2.93629 -0.00002 0.00006 -0.00024 -0.00017 2.93611 R11 2.93025 0.00003 0.00005 0.00012 0.00016 2.93041 R12 2.09154 0.00001 -0.00002 0.00003 0.00000 2.09154 R13 2.94308 0.00006 0.00010 0.00008 0.00017 2.94326 R14 2.72875 -0.00003 -0.00029 0.00002 -0.00027 2.72848 R15 2.09135 0.00003 0.00003 0.00003 0.00006 2.09141 R16 2.72895 -0.00009 -0.00011 -0.00013 -0.00024 2.72871 R17 2.08542 0.00000 -0.00010 0.00011 0.00001 2.08543 R18 2.08823 -0.00007 -0.00006 -0.00016 -0.00022 2.08801 R19 2.91779 -0.00004 0.00018 0.00005 0.00023 2.91802 R20 2.08554 0.00000 -0.00022 0.00012 -0.00010 2.08544 R21 2.08786 -0.00003 0.00009 -0.00006 0.00003 2.08790 R22 2.71856 0.00000 -0.00030 -0.00001 -0.00030 2.71826 R23 2.71700 0.00039 0.00020 0.00048 0.00067 2.71768 R24 2.07738 -0.00004 0.00009 -0.00015 -0.00006 2.07733 R25 2.07784 -0.00005 -0.00013 -0.00006 -0.00019 2.07764 A1 2.20328 -0.00001 -0.00009 0.00000 -0.00009 2.20319 A2 2.07983 0.00001 0.00011 0.00003 0.00014 2.07998 A3 1.99996 0.00000 -0.00002 -0.00004 -0.00006 1.99990 A4 2.20335 -0.00001 -0.00007 -0.00002 -0.00009 2.20327 A5 1.99968 0.00000 0.00008 0.00001 0.00009 1.99977 A6 2.08002 0.00001 -0.00002 0.00002 0.00001 2.08003 A7 1.97494 -0.00001 -0.00003 -0.00002 -0.00006 1.97488 A8 1.84531 0.00002 -0.00002 0.00012 0.00011 1.84541 A9 1.87337 0.00000 0.00034 -0.00009 0.00025 1.87363 A10 1.92773 0.00001 0.00012 0.00005 0.00017 1.92790 A11 1.93135 0.00000 -0.00006 -0.00007 -0.00013 1.93122 A12 1.90794 -0.00002 -0.00035 0.00000 -0.00035 1.90759 A13 1.97437 -0.00001 0.00033 0.00001 0.00034 1.97472 A14 1.84529 0.00003 0.00007 -0.00011 -0.00004 1.84525 A15 1.87437 -0.00001 -0.00016 0.00001 -0.00016 1.87421 A16 1.92826 -0.00001 -0.00010 -0.00020 -0.00030 1.92797 A17 1.93134 0.00002 -0.00013 0.00005 -0.00007 1.93126 A18 1.90697 -0.00002 -0.00001 0.00025 0.00024 1.90721 A19 1.95092 0.00002 0.00011 0.00004 0.00015 1.95107 A20 1.91477 -0.00001 -0.00007 -0.00004 -0.00011 1.91466 A21 1.95091 -0.00001 0.00007 0.00007 0.00014 1.95105 A22 1.99200 -0.00001 -0.00038 0.00001 -0.00037 1.99163 A23 1.81415 -0.00001 0.00034 -0.00007 0.00027 1.81442 A24 1.83622 0.00002 -0.00006 0.00000 -0.00006 1.83616 A25 1.91436 0.00000 0.00012 -0.00002 0.00009 1.91445 A26 1.95122 0.00000 0.00001 -0.00011 -0.00010 1.95112 A27 1.95073 -0.00002 -0.00001 0.00020 0.00019 1.95092 A28 1.99214 -0.00002 -0.00029 -0.00004 -0.00033 1.99181 A29 1.83630 0.00003 -0.00002 0.00001 -0.00001 1.83629 A30 1.81424 0.00000 0.00019 -0.00001 0.00018 1.81442 A31 1.91187 0.00003 -0.00005 -0.00008 -0.00013 1.91174 A32 1.90659 0.00000 0.00000 0.00018 0.00019 1.90678 A33 1.91988 0.00000 -0.00004 0.00004 0.00000 1.91988 A34 1.85777 0.00004 0.00027 0.00024 0.00051 1.85828 A35 1.93053 -0.00006 -0.00026 -0.00035 -0.00061 1.92992 A36 1.93611 -0.00001 0.00009 -0.00003 0.00006 1.93617 A37 1.91981 0.00002 0.00006 -0.00010 -0.00005 1.91977 A38 1.91130 0.00001 0.00022 0.00000 0.00022 1.91152 A39 1.90697 0.00001 -0.00022 0.00015 -0.00007 1.90690 A40 1.92995 -0.00005 -0.00005 -0.00018 -0.00023 1.92973 A41 1.93671 -0.00003 -0.00014 -0.00007 -0.00021 1.93650 A42 1.85799 0.00004 0.00014 0.00022 0.00035 1.85835 A43 1.91024 0.00007 0.00033 -0.00001 0.00032 1.91056 A44 1.91081 -0.00005 0.00029 -0.00023 0.00007 1.91087 A45 1.87093 -0.00008 -0.00008 -0.00019 -0.00027 1.87065 A46 1.91178 0.00001 0.00034 -0.00003 0.00031 1.91208 A47 1.87437 -0.00006 -0.00026 -0.00028 -0.00054 1.87382 A48 1.91223 0.00003 0.00004 0.00000 0.00004 1.91227 A49 1.87385 0.00003 -0.00032 -0.00010 -0.00042 1.87343 A50 2.01511 0.00006 0.00025 0.00055 0.00080 2.01591 D1 0.00026 -0.00001 0.00023 -0.00080 -0.00056 -0.00030 D2 3.12460 0.00000 -0.00021 0.00036 0.00015 3.12475 D3 -3.12508 0.00000 0.00028 0.00020 0.00048 -3.12460 D4 -0.00075 0.00001 -0.00016 0.00135 0.00119 0.00045 D5 0.01348 0.00000 0.00021 0.00018 0.00039 0.01387 D6 2.12589 0.00000 0.00033 -0.00014 0.00019 2.12608 D7 -2.12270 -0.00001 0.00027 0.00010 0.00037 -2.12233 D8 3.14007 -0.00001 0.00016 -0.00074 -0.00058 3.13949 D9 -1.03071 -0.00001 0.00028 -0.00105 -0.00077 -1.03148 D10 1.00388 -0.00002 0.00022 -0.00082 -0.00059 1.00329 D11 -3.13959 0.00000 0.00027 -0.00082 -0.00055 -3.14014 D12 1.03152 -0.00001 0.00015 -0.00096 -0.00081 1.03071 D13 -1.00373 0.00000 0.00041 -0.00098 -0.00057 -1.00430 D14 -0.01394 0.00001 -0.00014 0.00025 0.00011 -0.01383 D15 -2.12602 0.00000 -0.00025 0.00011 -0.00014 -2.12616 D16 2.12192 0.00001 0.00000 0.00009 0.00009 2.12201 D17 1.25158 -0.00001 -0.00058 -0.00008 -0.00065 1.25093 D18 -0.97630 0.00001 -0.00010 -0.00008 -0.00019 -0.97649 D19 -3.00625 -0.00001 -0.00003 -0.00010 -0.00013 -3.00637 D20 -0.89086 -0.00001 -0.00059 -0.00016 -0.00075 -0.89161 D21 -3.11875 0.00000 -0.00012 -0.00017 -0.00029 -3.11903 D22 1.13450 -0.00001 -0.00004 -0.00018 -0.00022 1.13427 D23 -3.01990 -0.00001 -0.00035 -0.00012 -0.00047 -3.02037 D24 1.03539 0.00000 0.00012 -0.00012 0.00000 1.03539 D25 -0.99455 -0.00001 0.00019 -0.00013 0.00006 -0.99449 D26 0.95712 -0.00001 -0.00094 -0.00041 -0.00135 0.95577 D27 -1.16728 0.00003 -0.00106 -0.00012 -0.00118 -1.16846 D28 3.08712 -0.00003 -0.00123 -0.00046 -0.00169 3.08543 D29 3.11983 -0.00002 -0.00080 -0.00054 -0.00134 3.11849 D30 0.99542 0.00002 -0.00092 -0.00025 -0.00117 0.99426 D31 -1.03337 -0.00004 -0.00109 -0.00059 -0.00167 -1.03504 D32 -1.03650 -0.00002 -0.00093 -0.00051 -0.00144 -1.03793 D33 3.12228 0.00002 -0.00105 -0.00022 -0.00127 3.12102 D34 1.09350 -0.00004 -0.00121 -0.00056 -0.00178 1.09172 D35 0.97692 -0.00001 -0.00023 -0.00002 -0.00024 0.97668 D36 -1.25105 0.00001 0.00006 0.00014 0.00019 -1.25085 D37 3.00659 0.00001 -0.00018 0.00010 -0.00009 3.00651 D38 3.11899 -0.00001 0.00016 -0.00019 -0.00002 3.11896 D39 0.89102 0.00001 0.00045 -0.00003 0.00041 0.89143 D40 -1.13453 0.00002 0.00021 -0.00007 0.00013 -1.13439 D41 -1.03547 0.00000 -0.00007 -0.00008 -0.00015 -1.03562 D42 3.01975 0.00002 0.00022 0.00007 0.00029 3.02004 D43 0.99420 0.00002 -0.00002 0.00003 0.00001 0.99421 D44 1.17270 -0.00006 -0.00113 -0.00100 -0.00214 1.17057 D45 -3.08186 0.00000 -0.00083 -0.00066 -0.00149 -3.08335 D46 -0.95282 0.00000 -0.00075 -0.00055 -0.00129 -0.95412 D47 -0.98996 -0.00006 -0.00136 -0.00105 -0.00241 -0.99237 D48 1.03866 0.00001 -0.00106 -0.00070 -0.00177 1.03690 D49 -3.11549 0.00000 -0.00098 -0.00059 -0.00157 -3.11705 D50 -3.11684 -0.00004 -0.00115 -0.00100 -0.00215 -3.11899 D51 -1.08822 0.00002 -0.00085 -0.00066 -0.00150 -1.08972 D52 1.04082 0.00001 -0.00076 -0.00054 -0.00131 1.03951 D53 -0.00063 0.00001 0.00020 0.00037 0.00057 -0.00006 D54 2.20431 0.00000 0.00009 0.00017 0.00026 2.20457 D55 -2.10134 0.00002 0.00016 0.00014 0.00030 -2.10104 D56 -2.20541 0.00001 0.00040 0.00035 0.00075 -2.20466 D57 -0.00047 0.00000 0.00029 0.00015 0.00044 -0.00003 D58 1.97707 0.00002 0.00036 0.00013 0.00048 1.97755 D59 2.10046 0.00001 0.00021 0.00043 0.00064 2.10111 D60 -1.97778 0.00000 0.00010 0.00023 0.00033 -1.97745 D61 -0.00024 0.00002 0.00017 0.00020 0.00037 0.00013 D62 1.88065 -0.00001 0.00053 -0.00085 -0.00032 1.88034 D63 -2.29553 0.00000 0.00092 -0.00081 0.00011 -2.29542 D64 -0.19644 -0.00001 0.00061 -0.00083 -0.00022 -0.19666 D65 -1.87985 0.00002 -0.00098 0.00046 -0.00052 -1.88037 D66 0.19669 0.00002 -0.00086 0.00054 -0.00031 0.19638 D67 2.29601 0.00002 -0.00111 0.00050 -0.00061 2.29540 D68 -0.00292 0.00001 0.00107 0.00086 0.00193 -0.00099 D69 2.11033 0.00000 0.00136 0.00067 0.00203 2.11236 D70 -2.11516 0.00001 0.00141 0.00079 0.00219 -2.11297 D71 -2.11731 0.00002 0.00134 0.00116 0.00249 -2.11481 D72 -0.00405 0.00001 0.00162 0.00097 0.00259 -0.00146 D73 2.05364 0.00001 0.00167 0.00108 0.00275 2.05639 D74 2.10849 0.00001 0.00111 0.00110 0.00220 2.11069 D75 -2.06144 0.00000 0.00139 0.00091 0.00230 -2.05914 D76 -0.00375 0.00000 0.00144 0.00102 0.00247 -0.00129 D77 -0.32322 -0.00001 0.00131 -0.00106 0.00026 -0.32296 D78 1.75022 -0.00001 0.00150 -0.00118 0.00031 1.75053 D79 -2.33222 0.00003 0.00185 -0.00071 0.00114 -2.33108 D80 0.32313 0.00000 -0.00119 0.00117 -0.00002 0.32311 D81 -1.75001 0.00002 -0.00157 0.00132 -0.00025 -1.75026 D82 2.33248 -0.00009 -0.00169 0.00070 -0.00099 2.33148 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004727 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-5.761864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003464 -1.111636 -0.019446 2 1 0 -7.079954 -1.172036 -0.017997 3 6 0 -5.272037 0.010666 -0.100555 4 1 0 -5.653800 1.016150 -0.176398 5 6 0 -3.770991 -0.209526 -0.056705 6 1 0 -3.190914 0.731082 -0.123757 7 6 0 -5.190703 -2.387702 0.101326 8 1 0 -5.817292 -3.297951 0.168680 9 6 0 -3.445587 -1.135355 -1.261306 10 1 0 -3.541072 -0.602384 -2.226615 11 6 0 -4.294499 -2.437758 -1.166890 12 1 0 -4.882925 -2.661106 -2.077227 13 6 0 -4.292510 -2.247782 1.357657 14 1 0 -4.923572 -2.235220 2.262896 15 1 0 -3.642195 -3.137131 1.441423 16 6 0 -3.451486 -0.956120 1.264430 17 1 0 -3.661306 -0.294170 2.122133 18 1 0 -2.371130 -1.184516 1.301819 19 8 0 -3.332834 -3.512903 -1.101253 20 8 0 -2.071084 -1.577011 -1.241775 21 6 0 -2.019433 -2.968603 -0.882570 22 1 0 -1.753406 -3.064971 0.179666 23 1 0 -1.337289 -3.464065 -1.588240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078184 0.000000 3 C 1.342060 2.161981 0.000000 4 H 2.162030 2.616709 1.078190 0.000000 5 C 2.408137 3.446325 1.517744 2.249795 0.000000 6 H 3.364064 4.331013 2.202410 2.479887 1.107126 7 C 1.517732 2.249744 2.408223 3.446418 2.604804 8 H 2.202278 2.479653 3.364036 4.330968 3.711673 9 C 2.843503 3.841325 2.448801 3.268364 1.553741 10 H 3.345789 4.210247 2.809307 3.359563 2.217140 11 C 2.448629 3.268144 2.843841 3.841647 2.543932 12 H 2.809079 3.359270 3.346193 4.210655 3.365880 13 C 2.472773 3.289300 2.861196 3.854827 2.535131 14 H 2.763638 3.314033 3.278923 4.129746 3.288226 15 H 3.436912 4.220153 3.865580 4.890158 3.291177 16 C 2.860964 3.854480 2.472300 3.288772 1.550769 17 H 3.277242 4.127706 2.761833 3.312132 2.183238 18 H 3.865864 4.890306 3.436623 4.219476 2.180780 19 O 3.750820 4.549066 4.144568 5.172481 3.492186 20 O 4.144185 5.172080 3.750894 4.549216 2.482759 21 C 4.479488 5.439119 4.479624 5.439261 3.370833 22 H 4.681683 5.656357 4.681755 5.656448 3.504295 23 H 5.456027 6.379440 5.456117 6.379490 4.342871 6 7 8 9 10 6 H 0.000000 7 C 3.711688 0.000000 8 H 4.818349 1.107115 0.000000 9 C 2.200559 2.543731 3.513782 0.000000 10 H 2.514508 3.365702 4.264352 1.106796 0.000000 11 C 3.513911 1.553724 2.200585 1.557504 2.249282 12 H 4.264491 2.217108 2.514500 2.249352 2.461955 13 C 3.504530 1.550708 2.200336 2.968794 4.014848 14 H 4.182961 2.183345 2.512742 3.976700 4.973246 15 H 4.197203 2.180684 2.525230 3.369051 4.459784 16 C 2.200366 2.535175 3.504551 2.532095 3.510064 17 H 2.513251 3.287186 4.181741 3.493105 4.361314 18 H 2.524644 3.292238 4.198409 2.779655 3.762644 19 O 4.357413 2.482731 2.798475 2.385595 3.127447 20 O 2.798441 3.491871 4.357188 1.443849 2.020067 21 C 3.954217 3.370824 3.954406 2.353329 3.117825 22 H 4.070444 3.504260 4.070573 2.943347 3.879468 23 H 4.814550 4.343040 4.815058 3.158275 3.667888 11 12 13 14 15 11 C 0.000000 12 H 1.106726 0.000000 13 C 2.531686 3.509680 0.000000 14 H 3.492877 4.361158 1.103564 0.000000 15 H 2.778115 3.761237 1.104929 1.769234 0.000000 16 C 2.969384 4.015304 1.544151 2.190906 2.196475 17 H 3.976628 4.972862 2.190763 2.319657 2.923381 18 H 3.371126 4.461769 2.196669 2.922774 2.334052 19 O 1.443969 2.020114 2.927072 3.934517 2.588844 20 O 2.385386 3.127249 3.484497 4.566470 3.478781 21 C 2.353415 3.117907 3.271862 4.343482 2.839490 22 H 2.943427 3.879504 2.915906 3.883077 2.272611 23 H 3.158470 3.668158 4.346376 5.403956 3.820777 16 17 18 19 20 16 C 0.000000 17 H 1.103565 0.000000 18 H 1.104867 1.769232 0.000000 19 O 3.485352 4.567094 3.481525 0.000000 20 O 2.927812 3.935780 2.591130 2.315046 0.000000 21 C 3.272686 4.344718 2.842220 1.438440 1.438132 22 H 2.916752 3.884662 2.275285 2.082304 2.082172 23 H 4.347108 5.405197 3.823299 2.054688 2.054134 21 22 23 21 C 0.000000 22 H 1.099273 0.000000 23 H 1.099442 1.859548 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 -2.021052 -0.671386 -0.659129 2 1 0 -2.801447 -1.308906 -1.042576 3 6 0 -2.021442 0.670674 -0.659147 4 1 0 -2.802051 1.307803 -1.042824 5 6 0 -0.793233 1.302328 -0.029811 6 1 0 -0.818752 2.409102 -0.041073 7 6 0 -0.792836 -1.302476 -0.029270 8 1 0 -0.818291 -2.409246 -0.040069 9 6 0 0.417461 0.778589 -0.850802 10 1 0 0.455602 1.230585 -1.860378 11 6 0 0.417714 -0.778915 -0.850555 12 1 0 0.455968 -1.231370 -1.859844 13 6 0 -0.693117 -0.771829 1.424403 14 1 0 -1.538626 -1.160202 2.017814 15 1 0 0.226247 -1.165915 1.893801 16 6 0 -0.694201 0.772321 1.424208 17 1 0 -1.541183 1.159453 2.016329 18 1 0 0.223836 1.168136 1.894602 19 8 0 1.675699 -1.157492 -0.251223 20 8 0 1.675341 1.157555 -0.251784 21 6 0 2.294394 0.000461 0.336546 22 1 0 2.118612 0.000624 1.421674 23 1 0 3.349634 0.000849 0.027937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948984 1.1848512 1.0821845 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 389.1782777941 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000012 0.000115 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671216145 A.U. after 8 cycles NFock= 7 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 -0.000006009 0.000033826 0.000095838 2 1 0.000004238 0.000000948 -0.000022541 3 6 -0.000012290 -0.000011711 -0.000021627 4 1 0.000000285 -0.000013194 -0.000010263 5 6 0.000001389 -0.000029529 0.000029250 6 1 -0.000007290 0.000006050 -0.000002834 7 6 0.000021360 0.000001496 -0.000026678 8 1 -0.000007995 -0.000008837 0.000001832 9 6 0.000007260 -0.000023849 -0.000015221 10 1 0.000001506 0.000013651 0.000003646 11 6 0.000057982 -0.000052878 0.000005484 12 1 -0.000017155 -0.000004102 -0.000021755 13 6 0.000048702 -0.000056961 0.000023511 14 1 -0.000007190 0.000073084 -0.000001396 15 1 -0.000009954 0.000046502 -0.000022080 16 6 0.000053957 -0.000003296 -0.000022895 17 1 -0.000051980 -0.000012508 0.000019107 18 1 -0.000044895 -0.000039219 -0.000023887 19 8 -0.000139033 -0.000004276 -0.000005704 20 8 0.000013929 0.000295865 -0.000042489 21 6 0.000154623 -0.000204004 0.000133919 22 1 -0.000043072 0.000016795 -0.000054099 23 1 -0.000018370 -0.000023855 -0.000019120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295865 RMS 0.000059821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239086 RMS 0.000027148 Search for a local minimum. Step number 43 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 34 35 36 37 38 39 40 41 42 43 DE= -8.69D-07 DEPred=-5.76D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.06D-02 DXMaxT set to 4.48D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00296 0.00335 0.00689 0.01335 0.01422 Eigenvalues --- 0.01829 0.02137 0.02683 0.03353 0.03982 Eigenvalues --- 0.04128 0.04689 0.04962 0.05100 0.05328 Eigenvalues --- 0.05518 0.05569 0.05842 0.06494 0.06953 Eigenvalues --- 0.07273 0.08094 0.08411 0.08513 0.08595 Eigenvalues --- 0.08714 0.09035 0.09502 0.09801 0.10423 Eigenvalues --- 0.11288 0.11364 0.13074 0.15985 0.16003 Eigenvalues --- 0.16706 0.18611 0.19205 0.22821 0.24049 Eigenvalues --- 0.24353 0.27068 0.27344 0.31083 0.32509 Eigenvalues --- 0.34055 0.36318 0.37042 0.37096 0.37230 Eigenvalues --- 0.37236 0.37252 0.37373 0.37642 0.38120 Eigenvalues --- 0.38252 0.42217 0.43072 0.44573 0.48617 Eigenvalues --- 0.52128 0.60625 0.78401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.94271985D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26548 0.00759 -0.54380 0.23595 0.03479 Iteration 1 RMS(Cart)= 0.00040719 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 0.00000 0.00001 -0.00001 0.00000 2.03747 R2 2.53613 -0.00003 0.00005 -0.00004 0.00002 2.53614 R3 2.86810 0.00001 -0.00008 0.00011 0.00002 2.86812 R4 2.03748 -0.00001 -0.00002 -0.00001 -0.00003 2.03746 R5 2.86812 0.00000 -0.00003 0.00005 0.00002 2.86814 R6 2.09217 0.00000 0.00004 -0.00001 0.00003 2.09219 R7 2.93614 0.00000 -0.00003 0.00000 -0.00003 2.93611 R8 2.93053 -0.00002 -0.00006 -0.00002 -0.00008 2.93045 R9 2.09214 0.00001 -0.00001 0.00003 0.00002 2.09217 R10 2.93611 0.00002 0.00002 0.00006 0.00007 2.93619 R11 2.93041 -0.00001 0.00006 -0.00001 0.00005 2.93047 R12 2.09154 0.00000 0.00002 -0.00002 -0.00001 2.09153 R13 2.94326 0.00005 0.00020 -0.00012 0.00007 2.94333 R14 2.72848 0.00000 -0.00018 0.00006 -0.00012 2.72836 R15 2.09141 0.00003 0.00007 0.00002 0.00009 2.09149 R16 2.72871 -0.00005 -0.00023 0.00001 -0.00022 2.72849 R17 2.08543 0.00000 -0.00005 0.00005 0.00000 2.08544 R18 2.08801 -0.00004 -0.00014 -0.00006 -0.00020 2.08781 R19 2.91802 -0.00007 0.00014 -0.00006 0.00008 2.91810 R20 2.08544 0.00002 -0.00006 0.00004 -0.00002 2.08542 R21 2.08790 -0.00004 -0.00005 -0.00003 -0.00008 2.08782 R22 2.71826 0.00009 0.00000 0.00002 0.00002 2.71828 R23 2.71768 0.00024 0.00040 0.00018 0.00057 2.71825 R24 2.07733 -0.00006 -0.00006 -0.00012 -0.00018 2.07715 R25 2.07764 0.00001 -0.00015 0.00007 -0.00007 2.07757 A1 2.20319 0.00000 -0.00008 0.00004 -0.00005 2.20314 A2 2.07998 0.00000 0.00006 0.00004 0.00010 2.08007 A3 1.99990 0.00000 0.00003 -0.00007 -0.00004 1.99985 A4 2.20327 -0.00001 -0.00004 -0.00002 -0.00006 2.20321 A5 1.99977 0.00000 0.00000 0.00003 0.00003 1.99980 A6 2.08003 0.00000 0.00004 -0.00001 0.00003 2.08006 A7 1.97488 -0.00001 0.00005 -0.00011 -0.00006 1.97482 A8 1.84541 0.00002 -0.00002 -0.00001 -0.00004 1.84537 A9 1.87363 -0.00001 0.00010 0.00014 0.00025 1.87387 A10 1.92790 -0.00001 -0.00001 0.00001 0.00001 1.92791 A11 1.93122 0.00001 -0.00006 0.00006 -0.00001 1.93121 A12 1.90759 -0.00001 -0.00006 -0.00009 -0.00014 1.90745 A13 1.97472 -0.00001 0.00014 0.00000 0.00014 1.97486 A14 1.84525 0.00002 0.00009 0.00007 0.00016 1.84541 A15 1.87421 -0.00002 -0.00007 -0.00019 -0.00026 1.87395 A16 1.92797 0.00000 -0.00005 -0.00003 -0.00008 1.92789 A17 1.93126 0.00001 -0.00008 0.00003 -0.00006 1.93121 A18 1.90721 -0.00001 -0.00002 0.00013 0.00011 1.90731 A19 1.95107 0.00000 0.00005 -0.00006 -0.00002 1.95105 A20 1.91466 -0.00001 -0.00004 -0.00006 -0.00010 1.91456 A21 1.95105 -0.00002 0.00009 -0.00012 -0.00003 1.95102 A22 1.99163 0.00000 -0.00033 0.00024 -0.00009 1.99154 A23 1.81442 -0.00001 0.00027 -0.00012 0.00015 1.81457 A24 1.83616 0.00004 -0.00002 0.00013 0.00011 1.83627 A25 1.91445 -0.00001 0.00000 0.00007 0.00007 1.91452 A26 1.95112 0.00001 0.00000 -0.00004 -0.00003 1.95109 A27 1.95092 -0.00002 0.00016 -0.00017 -0.00001 1.95091 A28 1.99181 0.00000 -0.00028 0.00011 -0.00017 1.99164 A29 1.83629 0.00004 -0.00003 0.00005 0.00002 1.83631 A30 1.81442 0.00000 0.00016 -0.00003 0.00013 1.81455 A31 1.91174 0.00001 -0.00003 -0.00008 -0.00011 1.91163 A32 1.90678 0.00000 0.00005 0.00006 0.00011 1.90689 A33 1.91988 0.00001 -0.00006 -0.00002 -0.00007 1.91980 A34 1.85828 0.00003 0.00045 0.00010 0.00055 1.85883 A35 1.92992 -0.00004 -0.00038 -0.00011 -0.00049 1.92943 A36 1.93617 -0.00001 -0.00001 0.00005 0.00004 1.93621 A37 1.91977 0.00001 0.00003 0.00001 0.00005 1.91982 A38 1.91152 0.00001 0.00009 0.00001 0.00010 1.91162 A39 1.90690 0.00001 -0.00001 0.00000 -0.00001 1.90689 A40 1.92973 -0.00003 -0.00035 0.00001 -0.00033 1.92939 A41 1.93650 -0.00002 -0.00014 -0.00009 -0.00024 1.93626 A42 1.85835 0.00003 0.00039 0.00005 0.00044 1.85879 A43 1.91056 0.00001 0.00021 -0.00002 0.00019 1.91074 A44 1.91087 -0.00006 0.00006 -0.00013 -0.00007 1.91080 A45 1.87065 -0.00002 -0.00022 0.00012 -0.00010 1.87055 A46 1.91208 -0.00002 0.00024 -0.00024 0.00000 1.91208 A47 1.87382 -0.00002 -0.00035 0.00001 -0.00035 1.87348 A48 1.91227 0.00000 0.00003 -0.00015 -0.00011 1.91216 A49 1.87343 0.00003 -0.00014 0.00007 -0.00007 1.87336 A50 2.01591 0.00002 0.00039 0.00020 0.00058 2.01650 D1 -0.00030 0.00001 0.00011 0.00023 0.00034 0.00004 D2 3.12475 0.00000 0.00004 0.00017 0.00021 3.12496 D3 -3.12460 -0.00001 -0.00003 -0.00030 -0.00033 -3.12494 D4 0.00045 -0.00001 -0.00010 -0.00036 -0.00046 -0.00001 D5 0.01387 -0.00001 -0.00008 -0.00020 -0.00028 0.01359 D6 2.12608 0.00000 0.00000 -0.00019 -0.00018 2.12590 D7 -2.12233 -0.00001 -0.00001 -0.00010 -0.00011 -2.12244 D8 3.13949 0.00000 0.00005 0.00030 0.00034 3.13983 D9 -1.03148 0.00001 0.00013 0.00030 0.00043 -1.03105 D10 1.00329 0.00001 0.00011 0.00039 0.00051 1.00379 D11 -3.14014 0.00001 0.00012 0.00022 0.00034 -3.13980 D12 1.03071 0.00001 0.00011 0.00028 0.00039 1.03110 D13 -1.00430 0.00001 0.00014 0.00032 0.00046 -1.00384 D14 -0.01383 0.00000 0.00005 0.00017 0.00022 -0.01361 D15 -2.12616 0.00001 0.00005 0.00023 0.00028 -2.12589 D16 2.12201 0.00001 0.00008 0.00027 0.00034 2.12235 D17 1.25093 0.00000 -0.00057 0.00022 -0.00036 1.25057 D18 -0.97649 0.00000 -0.00014 -0.00001 -0.00015 -0.97664 D19 -3.00637 -0.00002 -0.00015 -0.00006 -0.00020 -3.00657 D20 -0.89161 0.00001 -0.00061 0.00035 -0.00026 -0.89188 D21 -3.11903 0.00001 -0.00018 0.00013 -0.00005 -3.11909 D22 1.13427 -0.00002 -0.00019 0.00008 -0.00011 1.13416 D23 -3.02037 0.00000 -0.00049 0.00033 -0.00016 -3.02054 D24 1.03539 0.00000 -0.00006 0.00011 0.00005 1.03544 D25 -0.99449 -0.00002 -0.00007 0.00006 0.00000 -0.99450 D26 0.95577 0.00000 -0.00028 -0.00038 -0.00065 0.95511 D27 -1.16846 0.00003 0.00007 -0.00041 -0.00034 -1.16880 D28 3.08543 -0.00001 -0.00044 -0.00048 -0.00092 3.08450 D29 3.11849 -0.00001 -0.00019 -0.00039 -0.00057 3.11792 D30 0.99426 0.00002 0.00016 -0.00042 -0.00026 0.99400 D31 -1.03504 -0.00002 -0.00035 -0.00049 -0.00084 -1.03588 D32 -1.03793 -0.00002 -0.00027 -0.00039 -0.00067 -1.03860 D33 3.12102 0.00001 0.00008 -0.00043 -0.00035 3.12067 D34 1.09172 -0.00003 -0.00044 -0.00050 -0.00094 1.09078 D35 0.97668 -0.00001 -0.00020 0.00000 -0.00019 0.97648 D36 -1.25085 0.00000 0.00016 -0.00017 0.00000 -1.25085 D37 3.00651 0.00001 -0.00014 0.00000 -0.00014 3.00637 D38 3.11896 -0.00001 0.00000 0.00003 0.00003 3.11899 D39 0.89143 0.00000 0.00036 -0.00014 0.00022 0.89165 D40 -1.13439 0.00001 0.00006 0.00003 0.00009 -1.13431 D41 -1.03562 0.00000 -0.00015 0.00013 -0.00002 -1.03564 D42 3.02004 0.00001 0.00021 -0.00004 0.00017 3.02021 D43 0.99421 0.00002 -0.00009 0.00013 0.00004 0.99425 D44 1.17057 -0.00004 -0.00076 -0.00067 -0.00143 1.16914 D45 -3.08335 0.00000 -0.00021 -0.00056 -0.00077 -3.08412 D46 -0.95412 0.00000 -0.00023 -0.00047 -0.00069 -0.95481 D47 -0.99237 -0.00002 -0.00083 -0.00056 -0.00139 -0.99376 D48 1.03690 0.00001 -0.00028 -0.00045 -0.00073 1.03617 D49 -3.11705 0.00001 -0.00030 -0.00036 -0.00066 -3.11771 D50 -3.11899 -0.00002 -0.00070 -0.00063 -0.00133 -3.12031 D51 -1.08972 0.00001 -0.00015 -0.00052 -0.00067 -1.09039 D52 1.03951 0.00001 -0.00017 -0.00043 -0.00059 1.03892 D53 -0.00006 0.00000 0.00021 -0.00005 0.00015 0.00009 D54 2.20457 0.00000 0.00000 0.00004 0.00003 2.20461 D55 -2.10104 0.00002 0.00004 0.00008 0.00012 -2.10092 D56 -2.20466 0.00000 0.00043 -0.00011 0.00033 -2.20433 D57 -0.00003 0.00000 0.00022 -0.00001 0.00021 0.00018 D58 1.97755 0.00002 0.00026 0.00003 0.00030 1.97784 D59 2.10111 -0.00001 0.00029 -0.00016 0.00013 2.10124 D60 -1.97745 -0.00001 0.00008 -0.00006 0.00001 -1.97743 D61 0.00013 0.00001 0.00012 -0.00002 0.00010 0.00023 D62 1.88034 0.00000 -0.00010 0.00021 0.00010 1.88044 D63 -2.29542 -0.00001 0.00016 -0.00001 0.00016 -2.29527 D64 -0.19666 0.00001 -0.00010 0.00027 0.00017 -0.19649 D65 -1.88037 0.00001 -0.00012 -0.00024 -0.00036 -1.88073 D66 0.19638 0.00000 -0.00006 -0.00022 -0.00027 0.19611 D67 2.29540 0.00001 -0.00031 -0.00009 -0.00039 2.29500 D68 -0.00099 0.00000 0.00032 0.00048 0.00080 -0.00019 D69 2.11236 0.00000 0.00022 0.00052 0.00074 2.11310 D70 -2.11297 0.00000 0.00040 0.00053 0.00093 -2.11204 D71 -2.11481 0.00001 0.00064 0.00067 0.00131 -2.11350 D72 -0.00146 0.00000 0.00055 0.00070 0.00125 -0.00021 D73 2.05639 0.00000 0.00072 0.00072 0.00144 2.05783 D74 2.11069 0.00000 0.00033 0.00058 0.00091 2.11160 D75 -2.05914 0.00000 0.00023 0.00062 0.00085 -2.05829 D76 -0.00129 0.00000 0.00041 0.00063 0.00104 -0.00024 D77 -0.32296 0.00001 0.00004 0.00037 0.00041 -0.32255 D78 1.75053 -0.00001 0.00009 0.00013 0.00022 1.75075 D79 -2.33108 -0.00001 0.00049 0.00022 0.00071 -2.33036 D80 0.32311 -0.00002 0.00002 -0.00040 -0.00038 0.32272 D81 -1.75026 0.00002 -0.00016 -0.00010 -0.00026 -1.75053 D82 2.33148 -0.00003 -0.00057 -0.00030 -0.00087 2.33062 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002557 0.001800 NO RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-2.559492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003522 -1.111738 -0.019244 2 1 0 -7.080013 -1.172107 -0.018048 3 6 0 -5.272089 0.010550 -0.100627 4 1 0 -5.653905 1.015983 -0.176687 5 6 0 -3.771028 -0.209577 -0.056600 6 1 0 -3.191036 0.731109 -0.123550 7 6 0 -5.190694 -2.387794 0.101338 8 1 0 -5.817121 -3.298179 0.168591 9 6 0 -3.445483 -1.135271 -1.261243 10 1 0 -3.541242 -0.602293 -2.226515 11 6 0 -4.294298 -2.437782 -1.166792 12 1 0 -4.882661 -2.661061 -2.077241 13 6 0 -4.292799 -2.247732 1.357899 14 1 0 -4.924272 -2.233867 2.262834 15 1 0 -3.642891 -3.137186 1.442312 16 6 0 -3.451312 -0.956344 1.264339 17 1 0 -3.660813 -0.294551 2.122229 18 1 0 -2.371119 -1.185399 1.301157 19 8 0 -3.332631 -3.512763 -1.101016 20 8 0 -2.070953 -1.576638 -1.241730 21 6 0 -2.019123 -2.968566 -0.882641 22 1 0 -1.752889 -3.064922 0.179448 23 1 0 -1.337591 -3.463922 -1.588915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078183 0.000000 3 C 1.342068 2.161964 0.000000 4 H 2.161994 2.616618 1.078176 0.000000 5 C 2.408177 3.446351 1.517755 2.249810 0.000000 6 H 3.364081 4.330994 2.202388 2.479859 1.107142 7 C 1.517745 2.249816 2.408209 3.446384 2.604808 8 H 2.202396 2.479901 3.364108 4.331033 3.711693 9 C 2.843709 3.841446 2.448760 3.268223 1.553722 10 H 3.345804 4.210097 2.809058 3.359160 2.217106 11 C 2.448817 3.268296 2.843785 3.841527 2.543862 12 H 2.809285 3.359407 3.346067 4.210413 3.365783 13 C 2.472565 3.289189 2.861144 3.854789 2.535178 14 H 2.762577 3.313151 3.277855 4.128577 3.287475 15 H 3.436737 4.219951 3.865642 4.890209 3.291511 16 C 2.861032 3.854678 2.472498 3.289080 1.550728 17 H 3.277497 4.128174 2.762316 3.312843 2.183269 18 H 3.865648 4.890211 3.436702 4.219810 2.180706 19 O 3.750842 4.549106 4.144395 5.172257 3.491996 20 O 4.144358 5.172207 3.750807 4.549016 2.482669 21 C 4.479810 5.439429 4.479784 5.439360 3.370984 22 H 4.682124 5.656855 4.682066 5.656726 3.504511 23 H 5.455965 6.379299 5.455936 6.379224 4.342852 6 7 8 9 10 6 H 0.000000 7 C 3.711706 0.000000 8 H 4.818384 1.107128 0.000000 9 C 2.200559 2.543856 3.513867 0.000000 10 H 2.514571 3.365651 4.264265 1.106791 0.000000 11 C 3.513888 1.553763 2.200573 1.557544 2.249250 12 H 4.264425 2.217153 2.514537 2.249305 2.461751 13 C 3.504578 1.550735 2.200330 2.969077 4.015014 14 H 4.182107 2.183286 2.513123 3.976537 4.972832 15 H 4.197595 2.180709 2.524986 3.369843 4.460528 16 C 2.200336 2.535167 3.504554 2.531918 3.509915 17 H 2.513204 3.287279 4.181883 3.493001 4.361259 18 H 2.524888 3.291705 4.197793 2.778968 3.762137 19 O 4.357286 2.482662 2.798328 2.385556 3.127476 20 O 2.798322 3.492076 4.357348 1.443786 2.020124 21 C 3.954389 3.371109 3.954556 2.353468 3.118027 22 H 4.070617 3.504727 4.070934 2.943470 3.879614 23 H 4.814648 4.342973 4.814819 3.158036 3.667633 11 12 13 14 15 11 C 0.000000 12 H 1.106771 0.000000 13 C 2.531835 3.509839 0.000000 14 H 3.492962 4.361247 1.103566 0.000000 15 H 2.778655 3.761779 1.104823 1.769513 0.000000 16 C 2.969121 4.015094 1.544194 2.190587 2.196462 17 H 3.976481 4.972810 2.190553 2.318847 2.922872 18 H 3.370141 4.460829 2.196502 2.922789 2.333838 19 O 1.443854 2.020150 2.927198 3.935020 2.589563 20 O 2.385466 3.127260 3.484974 4.566766 3.479998 21 C 2.353485 3.117929 3.272495 4.344385 2.840856 22 H 2.943540 3.879591 2.916795 3.884433 2.274238 23 H 3.158048 3.667502 4.346963 5.404932 3.822238 16 17 18 19 20 16 C 0.000000 17 H 1.103556 0.000000 18 H 1.104825 1.769486 0.000000 19 O 3.484862 4.566607 3.480167 0.000000 20 O 2.927548 3.935432 2.590260 2.315213 0.000000 21 C 3.272571 4.344507 2.841225 1.438451 1.438435 22 H 2.916801 3.884524 2.274433 2.082242 2.082283 23 H 4.347047 5.405077 3.822612 2.054414 2.054312 21 22 23 21 C 0.000000 22 H 1.099180 0.000000 23 H 1.099403 1.859779 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 -2.021272 -0.670887 -0.659259 2 1 0 -2.801718 -1.308062 -1.043177 3 6 0 -2.021257 0.671181 -0.659034 4 1 0 -2.801658 1.308556 -1.042689 5 6 0 -0.793009 1.302398 -0.029311 6 1 0 -0.818441 2.409195 -0.040121 7 6 0 -0.793069 -1.302410 -0.029780 8 1 0 -0.818524 -2.409189 -0.040992 9 6 0 0.417629 0.778896 -0.850501 10 1 0 0.455640 1.231106 -1.859980 11 6 0 0.417668 -0.778648 -0.850737 12 1 0 0.455883 -1.230645 -1.860281 13 6 0 -0.693630 -0.772371 1.424163 14 1 0 -1.540087 -1.159898 2.016776 15 1 0 0.225138 -1.167171 1.893877 16 6 0 -0.693763 0.771823 1.424443 17 1 0 -1.540417 1.158949 2.017020 18 1 0 0.224806 1.166666 1.894516 19 8 0 1.675433 -1.157579 -0.251441 20 8 0 1.675465 1.157635 -0.251400 21 6 0 2.294628 0.000019 0.336527 22 1 0 2.119055 -0.000044 1.421594 23 1 0 3.349595 0.000090 0.027123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948930 1.1848288 1.0821442 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 389.1765627804 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 0.000006 0.000082 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671532642 A.U. after 9 cycles NFock= 8 Conv=0.61D-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 0.000010491 0.000023999 0.000013917 2 1 0.000006330 -0.000005056 -0.000006430 3 6 -0.000009558 -0.000026026 0.000020226 4 1 0.000002295 -0.000004737 -0.000007959 5 6 0.000001688 -0.000004210 0.000012913 6 1 -0.000008827 0.000002377 -0.000001603 7 6 0.000029900 0.000000171 -0.000001885 8 1 -0.000011699 0.000005135 -0.000001436 9 6 -0.000025013 -0.000036037 -0.000017362 10 1 0.000011349 0.000013244 -0.000000890 11 6 0.000019258 0.000007218 0.000007384 12 1 -0.000008943 -0.000010332 -0.000002317 13 6 0.000021245 0.000006080 -0.000013695 14 1 -0.000006725 0.000020748 0.000008853 15 1 0.000000542 0.000016114 -0.000007257 16 6 0.000014332 -0.000027608 -0.000013986 17 1 -0.000021457 0.000004894 0.000014903 18 1 -0.000019126 -0.000013136 -0.000006831 19 8 -0.000109271 -0.000044877 0.000002161 20 8 0.000033798 0.000125770 -0.000002863 21 6 0.000067138 -0.000045800 0.000043297 22 1 -0.000019482 0.000012563 -0.000036514 23 1 0.000021736 -0.000020494 -0.000002627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125770 RMS 0.000027706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089021 RMS 0.000014345 Search for a local minimum. Step number 44 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 34 35 36 37 38 39 40 41 42 43 44 DE= -3.16D-07 DEPred=-2.56D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.44D-03 DXMaxT set to 4.48D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00299 0.00322 0.00695 0.01307 0.01436 Eigenvalues --- 0.01995 0.02106 0.02767 0.03349 0.03969 Eigenvalues --- 0.04122 0.04451 0.04972 0.05075 0.05304 Eigenvalues --- 0.05517 0.05572 0.05821 0.06658 0.06941 Eigenvalues --- 0.07386 0.08086 0.08416 0.08476 0.08589 Eigenvalues --- 0.08723 0.09039 0.09523 0.09806 0.10669 Eigenvalues --- 0.11007 0.11310 0.13047 0.15993 0.16024 Eigenvalues --- 0.16666 0.18617 0.19348 0.22682 0.24008 Eigenvalues --- 0.24254 0.26832 0.27240 0.30544 0.33419 Eigenvalues --- 0.34131 0.35363 0.36389 0.37077 0.37232 Eigenvalues --- 0.37236 0.37251 0.37305 0.37446 0.37707 Eigenvalues --- 0.38511 0.42383 0.42985 0.44182 0.46655 Eigenvalues --- 0.51944 0.60082 0.71042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.20851530D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37841 -0.34948 -0.18660 0.19940 -0.04173 Iteration 1 RMS(Cart)= 0.00010443 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 -0.00001 0.00000 -0.00001 -0.00001 2.03746 R2 2.53614 -0.00003 -0.00002 -0.00001 -0.00003 2.53611 R3 2.86812 -0.00001 0.00003 -0.00005 -0.00002 2.86810 R4 2.03746 0.00000 -0.00002 0.00000 -0.00001 2.03744 R5 2.86814 -0.00001 0.00003 -0.00004 -0.00001 2.86813 R6 2.09219 0.00000 0.00002 -0.00001 0.00001 2.09220 R7 2.93611 0.00001 0.00003 0.00003 0.00006 2.93617 R8 2.93045 -0.00001 -0.00003 -0.00001 -0.00004 2.93042 R9 2.09217 0.00000 0.00002 0.00000 0.00002 2.09218 R10 2.93619 -0.00001 0.00000 -0.00002 -0.00002 2.93617 R11 2.93047 -0.00001 0.00002 -0.00002 0.00000 2.93047 R12 2.09153 0.00001 0.00000 0.00001 0.00002 2.09155 R13 2.94333 0.00002 0.00000 -0.00002 -0.00001 2.94332 R14 2.72836 0.00001 0.00003 0.00000 0.00003 2.72839 R15 2.09149 0.00001 0.00003 0.00002 0.00004 2.09154 R16 2.72849 -0.00002 -0.00007 -0.00002 -0.00009 2.72840 R17 2.08544 0.00001 0.00002 0.00002 0.00004 2.08548 R18 2.08781 -0.00001 -0.00007 0.00000 -0.00008 2.08773 R19 2.91810 -0.00005 -0.00001 -0.00002 -0.00004 2.91807 R20 2.08542 0.00002 0.00006 0.00001 0.00007 2.08549 R21 2.08782 -0.00002 -0.00007 0.00000 -0.00007 2.08775 R22 2.71828 0.00008 0.00009 0.00010 0.00019 2.71847 R23 2.71825 0.00009 0.00020 0.00004 0.00024 2.71848 R24 2.07715 -0.00004 -0.00011 -0.00002 -0.00013 2.07702 R25 2.07757 0.00002 -0.00001 0.00002 0.00001 2.07758 A1 2.20314 0.00000 -0.00001 0.00004 0.00003 2.20318 A2 2.08007 -0.00001 0.00001 -0.00002 -0.00001 2.08006 A3 1.99985 0.00000 0.00000 -0.00002 -0.00002 1.99984 A4 2.20321 0.00000 0.00000 0.00001 0.00000 2.20321 A5 1.99980 0.00000 -0.00002 0.00003 0.00000 1.99980 A6 2.08006 0.00000 0.00003 -0.00003 0.00000 2.08006 A7 1.97482 0.00000 0.00000 -0.00004 -0.00004 1.97478 A8 1.84537 0.00001 0.00002 0.00001 0.00003 1.84540 A9 1.87387 -0.00001 -0.00002 0.00002 0.00000 1.87387 A10 1.92791 0.00000 -0.00004 0.00003 -0.00001 1.92790 A11 1.93121 0.00001 0.00001 0.00002 0.00003 1.93124 A12 1.90745 0.00000 0.00003 -0.00004 0.00000 1.90745 A13 1.97486 -0.00001 -0.00006 -0.00002 -0.00008 1.97478 A14 1.84541 0.00001 0.00006 -0.00003 0.00003 1.84544 A15 1.87395 -0.00001 -0.00002 -0.00003 -0.00005 1.87390 A16 1.92789 0.00000 0.00001 0.00000 0.00001 1.92790 A17 1.93121 0.00001 0.00002 0.00001 0.00003 1.93124 A18 1.90731 0.00000 -0.00001 0.00007 0.00006 1.90738 A19 1.95105 0.00000 -0.00002 -0.00002 -0.00004 1.95101 A20 1.91456 -0.00001 0.00000 -0.00002 -0.00002 1.91454 A21 1.95102 -0.00002 -0.00009 -0.00002 -0.00011 1.95091 A22 1.99154 0.00001 0.00003 0.00008 0.00011 1.99165 A23 1.81457 -0.00001 -0.00001 0.00000 -0.00001 1.81456 A24 1.83627 0.00003 0.00009 -0.00001 0.00008 1.83634 A25 1.91452 -0.00001 -0.00002 0.00001 -0.00001 1.91451 A26 1.95109 0.00000 0.00000 -0.00006 -0.00006 1.95103 A27 1.95091 -0.00002 -0.00004 0.00000 -0.00004 1.95087 A28 1.99164 0.00000 -0.00001 0.00004 0.00002 1.99167 A29 1.83631 0.00002 0.00003 0.00004 0.00006 1.83637 A30 1.81455 0.00000 0.00005 -0.00003 0.00002 1.81457 A31 1.91163 0.00000 -0.00001 -0.00002 -0.00003 1.91159 A32 1.90689 0.00000 0.00003 0.00000 0.00003 1.90692 A33 1.91980 0.00001 -0.00002 0.00001 -0.00001 1.91980 A34 1.85883 0.00001 0.00019 0.00002 0.00022 1.85904 A35 1.92943 -0.00001 -0.00015 -0.00001 -0.00016 1.92927 A36 1.93621 0.00000 -0.00004 0.00000 -0.00004 1.93617 A37 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A38 1.91162 0.00000 -0.00003 0.00000 -0.00002 1.91160 A39 1.90689 0.00000 0.00007 -0.00002 0.00005 1.90694 A40 1.92939 -0.00001 -0.00018 0.00003 -0.00015 1.92925 A41 1.93626 -0.00001 -0.00006 -0.00002 -0.00009 1.93618 A42 1.85879 0.00001 0.00020 0.00002 0.00022 1.85902 A43 1.91074 -0.00002 0.00005 -0.00009 -0.00004 1.91070 A44 1.91080 -0.00003 -0.00007 -0.00004 -0.00011 1.91070 A45 1.87055 0.00001 0.00004 -0.00005 0.00000 1.87055 A46 1.91208 -0.00001 -0.00010 -0.00001 -0.00011 1.91197 A47 1.87348 0.00001 -0.00005 0.00000 -0.00005 1.87342 A48 1.91216 -0.00001 -0.00007 -0.00007 -0.00014 1.91202 A49 1.87336 0.00002 -0.00001 0.00017 0.00016 1.87351 A50 2.01650 0.00000 0.00019 -0.00005 0.00014 2.01664 D1 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D2 3.12496 0.00000 0.00023 -0.00002 0.00021 3.12517 D3 -3.12494 0.00000 -0.00026 0.00007 -0.00019 -3.12513 D4 -0.00001 0.00000 -0.00003 0.00012 0.00008 0.00007 D5 0.01359 0.00000 -0.00023 0.00006 -0.00016 0.01343 D6 2.12590 -0.00001 -0.00021 0.00003 -0.00018 2.12572 D7 -2.12244 0.00000 -0.00020 0.00008 -0.00012 -2.12256 D8 3.13983 0.00000 0.00001 -0.00006 -0.00005 3.13978 D9 -1.03105 0.00000 0.00003 -0.00010 -0.00007 -1.03112 D10 1.00379 0.00000 0.00004 -0.00005 0.00000 1.00379 D11 -3.13980 0.00000 -0.00002 -0.00006 -0.00007 -3.13988 D12 1.03110 0.00000 0.00002 -0.00008 -0.00006 1.03104 D13 -1.00384 0.00000 -0.00002 -0.00005 -0.00007 -1.00391 D14 -0.01361 0.00000 0.00019 -0.00001 0.00018 -0.01343 D15 -2.12589 0.00000 0.00023 -0.00003 0.00019 -2.12569 D16 2.12235 0.00000 0.00019 -0.00001 0.00018 2.12253 D17 1.25057 0.00001 -0.00001 0.00010 0.00008 1.25066 D18 -0.97664 0.00000 -0.00004 0.00003 -0.00001 -0.97665 D19 -3.00657 -0.00001 -0.00010 0.00007 -0.00002 -3.00660 D20 -0.89188 0.00001 -0.00001 0.00013 0.00012 -0.89176 D21 -3.11909 0.00001 -0.00003 0.00006 0.00002 -3.11906 D22 1.13416 -0.00001 -0.00009 0.00010 0.00001 1.13418 D23 -3.02054 0.00000 -0.00002 0.00011 0.00009 -3.02044 D24 1.03544 0.00000 -0.00004 0.00004 0.00000 1.03544 D25 -0.99450 -0.00002 -0.00010 0.00008 -0.00001 -0.99451 D26 0.95511 0.00000 0.00007 -0.00016 -0.00009 0.95503 D27 -1.16880 0.00001 0.00031 -0.00019 0.00011 -1.16869 D28 3.08450 0.00000 0.00004 -0.00021 -0.00017 3.08433 D29 3.11792 -0.00001 0.00007 -0.00019 -0.00013 3.11779 D30 0.99400 0.00000 0.00030 -0.00023 0.00008 0.99407 D31 -1.03588 -0.00001 0.00004 -0.00024 -0.00021 -1.03609 D32 -1.03860 -0.00001 0.00005 -0.00016 -0.00012 -1.03872 D33 3.12067 0.00000 0.00028 -0.00020 0.00008 3.12075 D34 1.09078 -0.00001 0.00002 -0.00021 -0.00020 1.09059 D35 0.97648 0.00000 -0.00005 0.00004 -0.00001 0.97647 D36 -1.25085 0.00000 -0.00002 0.00002 0.00000 -1.25085 D37 3.00637 0.00001 -0.00005 0.00009 0.00004 3.00641 D38 3.11899 -0.00001 -0.00007 -0.00001 -0.00008 3.11891 D39 0.89165 -0.00001 -0.00004 -0.00002 -0.00007 0.89159 D40 -1.13431 0.00001 -0.00008 0.00005 -0.00003 -1.13434 D41 -1.03564 0.00000 -0.00005 0.00005 0.00000 -1.03564 D42 3.02021 0.00000 -0.00002 0.00004 0.00002 3.02023 D43 0.99425 0.00001 -0.00006 0.00011 0.00005 0.99430 D44 1.16914 -0.00001 -0.00020 -0.00018 -0.00038 1.16877 D45 -3.08412 0.00000 0.00005 -0.00016 -0.00011 -3.08423 D46 -0.95481 0.00000 0.00001 -0.00016 -0.00015 -0.95496 D47 -0.99376 0.00000 -0.00012 -0.00014 -0.00027 -0.99402 D48 1.03617 0.00001 0.00012 -0.00013 -0.00001 1.03616 D49 -3.11771 0.00001 0.00008 -0.00012 -0.00004 -3.11775 D50 -3.12031 0.00000 -0.00014 -0.00019 -0.00033 -3.12065 D51 -1.09039 0.00001 0.00010 -0.00018 -0.00007 -1.09046 D52 1.03892 0.00001 0.00007 -0.00017 -0.00011 1.03881 D53 0.00009 0.00000 0.00005 -0.00001 0.00004 0.00013 D54 2.20461 0.00000 0.00003 -0.00005 -0.00002 2.20458 D55 -2.10092 0.00001 0.00010 -0.00004 0.00005 -2.10086 D56 -2.20433 0.00000 0.00006 -0.00003 0.00003 -2.20430 D57 0.00018 0.00000 0.00003 -0.00007 -0.00003 0.00015 D58 1.97784 0.00001 0.00010 -0.00006 0.00004 1.97788 D59 2.10124 -0.00001 0.00000 -0.00006 -0.00006 2.10117 D60 -1.97743 -0.00001 -0.00003 -0.00010 -0.00013 -1.97756 D61 0.00023 0.00000 0.00004 -0.00009 -0.00005 0.00018 D62 1.88044 0.00000 0.00022 -0.00022 -0.00001 1.88043 D63 -2.29527 -0.00001 0.00014 -0.00026 -0.00012 -2.29539 D64 -0.19649 0.00001 0.00021 -0.00018 0.00003 -0.19646 D65 -1.88073 0.00000 -0.00023 0.00028 0.00005 -1.88069 D66 0.19611 -0.00001 -0.00026 0.00032 0.00006 0.19616 D67 2.29500 0.00001 -0.00024 0.00037 0.00012 2.29513 D68 -0.00019 0.00000 -0.00005 0.00022 0.00017 -0.00003 D69 2.11310 0.00000 -0.00020 0.00024 0.00004 2.11314 D70 -2.11204 0.00000 -0.00010 0.00027 0.00017 -2.11187 D71 -2.11350 0.00000 0.00007 0.00025 0.00032 -2.11319 D72 -0.00021 0.00000 -0.00008 0.00026 0.00019 -0.00002 D73 2.05783 0.00000 0.00002 0.00030 0.00032 2.05815 D74 2.11160 0.00000 -0.00005 0.00023 0.00018 2.11178 D75 -2.05829 0.00000 -0.00019 0.00024 0.00005 -2.05824 D76 -0.00024 0.00000 -0.00010 0.00027 0.00018 -0.00007 D77 -0.32255 0.00001 0.00040 -0.00043 -0.00004 -0.32258 D78 1.75075 -0.00001 0.00029 -0.00055 -0.00026 1.75049 D79 -2.33036 -0.00002 0.00042 -0.00061 -0.00019 -2.33055 D80 0.32272 -0.00002 -0.00039 0.00038 -0.00001 0.32271 D81 -1.75053 0.00001 -0.00026 0.00045 0.00020 -1.75033 D82 2.33062 0.00001 -0.00044 0.00044 0.00000 2.33062 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-5.115454D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3421 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5177 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0782 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5178 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5537 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5507 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1071 -DE/DX = 0.0 ! ! R10 R(7,11) 1.5538 -DE/DX = 0.0 ! ! R11 R(7,13) 1.5507 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5575 -DE/DX = 0.0 ! ! R14 R(9,20) 1.4438 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1068 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4439 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1036 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1048 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1036 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1048 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4385 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4384 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0992 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.2307 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1794 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.5832 -DE/DX = 0.0 ! ! A4 A(1,3,4) 126.2346 -DE/DX = 0.0 ! ! A5 A(1,3,5) 114.5802 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.1785 -DE/DX = 0.0 ! ! A7 A(3,5,6) 113.1487 -DE/DX = 0.0 ! ! A8 A(3,5,9) 105.7322 -DE/DX = 0.0 ! ! A9 A(3,5,16) 107.3649 -DE/DX = 0.0 ! ! A10 A(6,5,9) 110.4608 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.6503 -DE/DX = 0.0 ! ! A12 A(9,5,16) 109.2889 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.151 -DE/DX = 0.0 ! ! A14 A(1,7,11) 105.7342 -DE/DX = 0.0 ! ! A15 A(1,7,13) 107.3693 -DE/DX = 0.0 ! ! A16 A(8,7,11) 110.4599 -DE/DX = 0.0 ! ! A17 A(8,7,13) 110.6501 -DE/DX = 0.0 ! ! A18 A(11,7,13) 109.2811 -DE/DX = 0.0 ! ! A19 A(5,9,10) 111.787 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.6963 -DE/DX = 0.0 ! ! A21 A(5,9,20) 111.7854 -DE/DX = 0.0 ! ! A22 A(10,9,11) 114.1068 -DE/DX = 0.0 ! ! A23 A(10,9,20) 103.9673 -DE/DX = 0.0 ! ! A24 A(11,9,20) 105.2104 -DE/DX = 0.0 ! ! A25 A(7,11,9) 109.6938 -DE/DX = 0.0 ! ! A26 A(7,11,12) 111.7891 -DE/DX = 0.0 ! ! A27 A(7,11,19) 111.7787 -DE/DX = 0.0 ! ! A28 A(9,11,12) 114.1126 -DE/DX = 0.0 ! ! A29 A(9,11,19) 105.2127 -DE/DX = 0.0 ! ! A30 A(12,11,19) 103.966 -DE/DX = 0.0 ! ! A31 A(7,13,14) 109.5282 -DE/DX = 0.0 ! ! A32 A(7,13,15) 109.2565 -DE/DX = 0.0 ! ! A33 A(7,13,16) 109.9965 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5029 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5482 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9368 -DE/DX = 0.0 ! ! A37 A(5,16,13) 109.9976 -DE/DX = 0.0 ! ! A38 A(5,16,17) 109.5279 -DE/DX = 0.0 ! ! A39 A(5,16,18) 109.2566 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.5461 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9398 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.501 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.4775 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.481 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1749 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5542 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3423 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5585 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3354 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5368 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0021 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.047 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.0456 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.7789 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 121.8051 -DE/DX = 0.0 ! ! D7 D(2,1,7,13) -121.607 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 179.899 -DE/DX = 0.0 ! ! D9 D(3,1,7,11) -59.0747 -DE/DX = 0.0 ! ! D10 D(3,1,7,13) 57.5132 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -179.8975 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 59.0779 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) -57.516 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.7798 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -121.8044 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) 121.6017 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) 71.6525 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) -55.9572 -DE/DX = 0.0 ! ! D19 D(3,5,9,20) -172.264 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -51.1007 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -178.7104 -DE/DX = 0.0 ! ! D22 D(6,5,9,20) 64.9828 -DE/DX = 0.0 ! ! D23 D(16,5,9,10) -173.0639 -DE/DX = 0.0 ! ! D24 D(16,5,9,11) 59.3264 -DE/DX = 0.0 ! ! D25 D(16,5,9,20) -56.9804 -DE/DX = 0.0 ! ! D26 D(3,5,16,13) 54.724 -DE/DX = 0.0 ! ! D27 D(3,5,16,17) -66.9674 -DE/DX = 0.0 ! ! D28 D(3,5,16,18) 176.7289 -DE/DX = 0.0 ! ! D29 D(6,5,16,13) 178.6434 -DE/DX = 0.0 ! ! D30 D(6,5,16,17) 56.9519 -DE/DX = 0.0 ! ! D31 D(6,5,16,18) -59.3518 -DE/DX = 0.0 ! ! D32 D(9,5,16,13) -59.5075 -DE/DX = 0.0 ! ! D33 D(9,5,16,17) 178.801 -DE/DX = 0.0 ! ! D34 D(9,5,16,18) 62.4973 -DE/DX = 0.0 ! ! D35 D(1,7,11,9) 55.9483 -DE/DX = 0.0 ! ! D36 D(1,7,11,12) -71.6687 -DE/DX = 0.0 ! ! D37 D(1,7,11,19) 172.2523 -DE/DX = 0.0 ! ! D38 D(8,7,11,9) 178.705 -DE/DX = 0.0 ! ! D39 D(8,7,11,12) 51.088 -DE/DX = 0.0 ! ! D40 D(8,7,11,19) -64.9909 -DE/DX = 0.0 ! ! D41 D(13,7,11,9) -59.3378 -DE/DX = 0.0 ! ! D42 D(13,7,11,12) 173.0453 -DE/DX = 0.0 ! ! D43 D(13,7,11,19) 56.9663 -DE/DX = 0.0 ! ! D44 D(1,7,13,14) 66.9869 -DE/DX = 0.0 ! ! D45 D(1,7,13,15) -176.707 -DE/DX = 0.0 ! ! D46 D(1,7,13,16) -54.7067 -DE/DX = 0.0 ! ! D47 D(8,7,13,14) -56.9381 -DE/DX = 0.0 ! ! D48 D(8,7,13,15) 59.368 -DE/DX = 0.0 ! ! D49 D(8,7,13,16) -178.6317 -DE/DX = 0.0 ! ! D50 D(11,7,13,14) -178.7808 -DE/DX = 0.0 ! ! D51 D(11,7,13,15) -62.4747 -DE/DX = 0.0 ! ! D52 D(11,7,13,16) 59.5257 -DE/DX = 0.0 ! ! D53 D(5,9,11,7) 0.0052 -DE/DX = 0.0 ! ! D54 D(5,9,11,12) 126.3146 -DE/DX = 0.0 ! ! D55 D(5,9,11,19) -120.3737 -DE/DX = 0.0 ! ! D56 D(10,9,11,7) -126.299 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0104 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) 113.3221 -DE/DX = 0.0 ! ! D59 D(20,9,11,7) 120.392 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) -113.2986 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.0131 -DE/DX = 0.0 ! ! D62 D(5,9,20,21) 107.7411 -DE/DX = 0.0 ! ! D63 D(10,9,20,21) -131.5091 -DE/DX = 0.0 ! ! D64 D(11,9,20,21) -11.2582 -DE/DX = 0.0 ! ! D65 D(7,11,19,21) -107.7581 -DE/DX = 0.0 ! ! D66 D(9,11,19,21) 11.2362 -DE/DX = 0.0 ! ! D67 D(12,11,19,21) 131.494 -DE/DX = 0.0 ! ! D68 D(7,13,16,5) -0.0111 -DE/DX = 0.0 ! ! D69 D(7,13,16,17) 121.0717 -DE/DX = 0.0 ! ! D70 D(7,13,16,18) -121.011 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -121.0949 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0121 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9052 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.9859 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9313 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.014 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -18.4806 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) 100.3105 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) -133.5199 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 18.4905 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -100.2978 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 133.5344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003522 -1.111738 -0.019244 2 1 0 -7.080013 -1.172107 -0.018048 3 6 0 -5.272089 0.010550 -0.100627 4 1 0 -5.653905 1.015983 -0.176687 5 6 0 -3.771028 -0.209577 -0.056600 6 1 0 -3.191036 0.731109 -0.123550 7 6 0 -5.190694 -2.387794 0.101338 8 1 0 -5.817121 -3.298179 0.168591 9 6 0 -3.445483 -1.135271 -1.261243 10 1 0 -3.541242 -0.602293 -2.226515 11 6 0 -4.294298 -2.437782 -1.166792 12 1 0 -4.882661 -2.661061 -2.077241 13 6 0 -4.292799 -2.247732 1.357899 14 1 0 -4.924272 -2.233867 2.262834 15 1 0 -3.642891 -3.137186 1.442312 16 6 0 -3.451312 -0.956344 1.264339 17 1 0 -3.660813 -0.294551 2.122229 18 1 0 -2.371119 -1.185399 1.301157 19 8 0 -3.332631 -3.512763 -1.101016 20 8 0 -2.070953 -1.576638 -1.241730 21 6 0 -2.019123 -2.968566 -0.882641 22 1 0 -1.752889 -3.064922 0.179448 23 1 0 -1.337591 -3.463922 -1.588915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078183 0.000000 3 C 1.342068 2.161964 0.000000 4 H 2.161994 2.616618 1.078176 0.000000 5 C 2.408177 3.446351 1.517755 2.249810 0.000000 6 H 3.364081 4.330994 2.202388 2.479859 1.107142 7 C 1.517745 2.249816 2.408209 3.446384 2.604808 8 H 2.202396 2.479901 3.364108 4.331033 3.711693 9 C 2.843709 3.841446 2.448760 3.268223 1.553722 10 H 3.345804 4.210097 2.809058 3.359160 2.217106 11 C 2.448817 3.268296 2.843785 3.841527 2.543862 12 H 2.809285 3.359407 3.346067 4.210413 3.365783 13 C 2.472565 3.289189 2.861144 3.854789 2.535178 14 H 2.762577 3.313151 3.277855 4.128577 3.287475 15 H 3.436737 4.219951 3.865642 4.890209 3.291511 16 C 2.861032 3.854678 2.472498 3.289080 1.550728 17 H 3.277497 4.128174 2.762316 3.312843 2.183269 18 H 3.865648 4.890211 3.436702 4.219810 2.180706 19 O 3.750842 4.549106 4.144395 5.172257 3.491996 20 O 4.144358 5.172207 3.750807 4.549016 2.482669 21 C 4.479810 5.439429 4.479784 5.439360 3.370984 22 H 4.682124 5.656855 4.682066 5.656726 3.504511 23 H 5.455965 6.379299 5.455936 6.379224 4.342852 6 7 8 9 10 6 H 0.000000 7 C 3.711706 0.000000 8 H 4.818384 1.107128 0.000000 9 C 2.200559 2.543856 3.513867 0.000000 10 H 2.514571 3.365651 4.264265 1.106791 0.000000 11 C 3.513888 1.553763 2.200573 1.557544 2.249250 12 H 4.264425 2.217153 2.514537 2.249305 2.461751 13 C 3.504578 1.550735 2.200330 2.969077 4.015014 14 H 4.182107 2.183286 2.513123 3.976537 4.972832 15 H 4.197595 2.180709 2.524986 3.369843 4.460528 16 C 2.200336 2.535167 3.504554 2.531918 3.509915 17 H 2.513204 3.287279 4.181883 3.493001 4.361259 18 H 2.524888 3.291705 4.197793 2.778968 3.762137 19 O 4.357286 2.482662 2.798328 2.385556 3.127476 20 O 2.798322 3.492076 4.357348 1.443786 2.020124 21 C 3.954389 3.371109 3.954556 2.353468 3.118027 22 H 4.070617 3.504727 4.070934 2.943470 3.879614 23 H 4.814648 4.342973 4.814819 3.158036 3.667633 11 12 13 14 15 11 C 0.000000 12 H 1.106771 0.000000 13 C 2.531835 3.509839 0.000000 14 H 3.492962 4.361247 1.103566 0.000000 15 H 2.778655 3.761779 1.104823 1.769513 0.000000 16 C 2.969121 4.015094 1.544194 2.190587 2.196462 17 H 3.976481 4.972810 2.190553 2.318847 2.922872 18 H 3.370141 4.460829 2.196502 2.922789 2.333838 19 O 1.443854 2.020150 2.927198 3.935020 2.589563 20 O 2.385466 3.127260 3.484974 4.566766 3.479998 21 C 2.353485 3.117929 3.272495 4.344385 2.840856 22 H 2.943540 3.879591 2.916795 3.884433 2.274238 23 H 3.158048 3.667502 4.346963 5.404932 3.822238 16 17 18 19 20 16 C 0.000000 17 H 1.103556 0.000000 18 H 1.104825 1.769486 0.000000 19 O 3.484862 4.566607 3.480167 0.000000 20 O 2.927548 3.935432 2.590260 2.315213 0.000000 21 C 3.272571 4.344507 2.841225 1.438451 1.438435 22 H 2.916801 3.884524 2.274433 2.082242 2.082283 23 H 4.347047 5.405077 3.822612 2.054414 2.054312 21 22 23 21 C 0.000000 22 H 1.099180 0.000000 23 H 1.099403 1.859779 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 -2.021272 -0.670887 -0.659259 2 1 0 -2.801718 -1.308062 -1.043177 3 6 0 -2.021257 0.671181 -0.659034 4 1 0 -2.801658 1.308556 -1.042689 5 6 0 -0.793009 1.302398 -0.029311 6 1 0 -0.818441 2.409195 -0.040121 7 6 0 -0.793069 -1.302410 -0.029780 8 1 0 -0.818524 -2.409189 -0.040992 9 6 0 0.417629 0.778896 -0.850501 10 1 0 0.455640 1.231106 -1.859980 11 6 0 0.417668 -0.778648 -0.850737 12 1 0 0.455883 -1.230645 -1.860281 13 6 0 -0.693630 -0.772371 1.424163 14 1 0 -1.540087 -1.159898 2.016776 15 1 0 0.225138 -1.167171 1.893877 16 6 0 -0.693763 0.771823 1.424443 17 1 0 -1.540417 1.158949 2.017020 18 1 0 0.224806 1.166666 1.894516 19 8 0 1.675433 -1.157579 -0.251441 20 8 0 1.675465 1.157635 -0.251400 21 6 0 2.294628 0.000019 0.336527 22 1 0 2.119055 -0.000044 1.421594 23 1 0 3.349595 0.000090 0.027123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948930 1.1848288 1.0821442 ********************************************************************** 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 -- -1.16230 -1.10536 -1.04690 -0.97066 -0.95943 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80712 -0.77377 -0.76134 Alpha occ. eigenvalues -- -0.66504 -0.64969 -0.63613 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56244 -0.55612 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48783 -0.47039 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41380 -0.38131 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08034 0.11108 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14475 0.14675 Alpha virt. eigenvalues -- 0.15435 0.16559 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22222 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172497 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853451 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172507 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122152 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860102 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860105 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862238 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.897356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862245 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256636 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866139 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859131 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256636 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486859 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486839 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770460 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888609 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867827 Mulliken charges: 1 1 C -0.172497 2 H 0.146549 3 C -0.172507 4 H 0.146552 5 C -0.122152 6 H 0.139898 7 C -0.122135 8 H 0.139895 9 C 0.102656 10 H 0.137762 11 C 0.102644 12 H 0.137755 13 C -0.256636 14 H 0.133861 15 H 0.140869 16 C -0.256636 17 H 0.133863 18 H 0.140853 19 O -0.486859 20 O -0.486839 21 C 0.229540 22 H 0.111391 23 H 0.132173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025948 3 C -0.025955 5 C 0.017747 7 C 0.017760 9 C 0.240418 11 C 0.240399 13 C 0.018093 16 C 0.018080 19 O -0.486859 20 O -0.486839 21 C 0.473104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6032 Y= 0.0002 Z= 0.4171 Tot= 1.6565 N-N= 3.891765627804D+02 E-N=-7.019057461318D+02 KE=-3.769912964904D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C9H12O2|ZH3615|15-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-6.0035218763,-1.111737857,-0.019243693|H,-7.08001 31603,-1.172107281,-0.0180475353|C,-5.2720892133,0.0105500719,-0.10062 73147|H,-5.6539050434,1.0159830588,-0.1766871388|C,-3.7710281031,-0.20 95770041,-0.0565998664|H,-3.1910361131,0.7311089426,-0.1235504205|C,-5 .1906942409,-2.3877941565,0.101338157|H,-5.8171205711,-3.2981785007,0. 1685910564|C,-3.4454825536,-1.1352708282,-1.2612427499|H,-3.5412421332 ,-0.6022926992,-2.2265152663|C,-4.2942978042,-2.4377815013,-1.16679243 46|H,-4.8826613491,-2.6610612946,-2.0772410481|C,-4.2927985393,-2.2477 316102,1.3578994352|H,-4.9242723766,-2.2338670917,2.2628336063|H,-3.64 2891424,-3.1371855793,1.4423120226|C,-3.4513120078,-0.9563440915,1.264 3386776|H,-3.6608125221,-0.2945505561,2.122228928|H,-2.3711190633,-1.1 853993848,1.3011573579|O,-3.3326307106,-3.5127631202,-1.101015705|O,-2 .0709528393,-1.5766376435,-1.2417304375|C,-2.0191231863,-2.9685658241, -0.8826407727|H,-1.7528887312,-3.064921855,0.1794476722|H,-1.337590668 ,-3.4639216644,-1.5889148306||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .1136715|RMSD=6.074e-009|RMSF=2.771e-005|Dipole=-0.4150658,0.2998708,0 .4031847|PG=C01 [X(C9H12O2)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:28:45 2017. 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.0035218763,-1.111737857,-0.019243693 H,0,-7.0800131603,-1.172107281,-0.0180475353 C,0,-5.2720892133,0.0105500719,-0.1006273147 H,0,-5.6539050434,1.0159830588,-0.1766871388 C,0,-3.7710281031,-0.2095770041,-0.0565998664 H,0,-3.1910361131,0.7311089426,-0.1235504205 C,0,-5.1906942409,-2.3877941565,0.101338157 H,0,-5.8171205711,-3.2981785007,0.1685910564 C,0,-3.4454825536,-1.1352708282,-1.2612427499 H,0,-3.5412421332,-0.6022926992,-2.2265152663 C,0,-4.2942978042,-2.4377815013,-1.1667924346 H,0,-4.8826613491,-2.6610612946,-2.0772410481 C,0,-4.2927985393,-2.2477316102,1.3578994352 H,0,-4.9242723766,-2.2338670917,2.2628336063 H,0,-3.642891424,-3.1371855793,1.4423120226 C,0,-3.4513120078,-0.9563440915,1.2643386776 H,0,-3.6608125221,-0.2945505561,2.122228928 H,0,-2.3711190633,-1.1853993848,1.3011573579 O,0,-3.3326307106,-3.5127631202,-1.101015705 O,0,-2.0709528393,-1.5766376435,-1.2417304375 C,0,-2.0191231863,-2.9685658241,-0.8826407727 H,0,-1.7528887312,-3.064921855,0.1794476722 H,0,-1.337590668,-3.4639216644,-1.5889148306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3421 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5177 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0782 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5178 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5537 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5507 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.5538 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.5507 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.5575 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.4438 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1068 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4439 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1036 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1048 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1036 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1048 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4385 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4384 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0992 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.2307 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1794 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.5832 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.2346 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 114.5802 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.1785 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 113.1487 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 105.7322 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 107.3649 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 110.4608 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.6503 calculate D2E/DX2 analytically ! ! A12 A(9,5,16) 109.2889 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 113.151 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 105.7342 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 107.3693 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 110.4599 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 110.6501 calculate D2E/DX2 analytically ! ! A18 A(11,7,13) 109.2811 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 111.787 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.6963 calculate D2E/DX2 analytically ! ! A21 A(5,9,20) 111.7854 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 114.1068 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 103.9673 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 105.2104 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 109.6938 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 111.7891 calculate D2E/DX2 analytically ! ! A27 A(7,11,19) 111.7787 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 114.1126 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 105.2127 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 103.966 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 109.5282 calculate D2E/DX2 analytically ! ! A32 A(7,13,15) 109.2565 calculate D2E/DX2 analytically ! ! A33 A(7,13,16) 109.9965 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.5029 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5482 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9368 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 109.9976 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 109.5279 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 109.2566 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.5461 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9398 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.501 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 109.4775 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.481 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1749 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5542 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.3423 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5585 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3354 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5368 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.047 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.0456 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.7789 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 121.8051 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,13) -121.607 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 179.899 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,11) -59.0747 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,13) 57.5132 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -179.8975 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 59.0779 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) -57.516 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.7798 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -121.8044 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) 121.6017 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) 71.6525 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) -55.9572 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,20) -172.264 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -51.1007 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -178.7104 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,20) 64.9828 calculate D2E/DX2 analytically ! ! D23 D(16,5,9,10) -173.0639 calculate D2E/DX2 analytically ! ! D24 D(16,5,9,11) 59.3264 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,20) -56.9804 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,13) 54.724 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,17) -66.9674 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,18) 176.7289 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,13) 178.6434 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,17) 56.9519 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,18) -59.3518 calculate D2E/DX2 analytically ! ! D32 D(9,5,16,13) -59.5075 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,17) 178.801 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,18) 62.4973 calculate D2E/DX2 analytically ! ! D35 D(1,7,11,9) 55.9483 calculate D2E/DX2 analytically ! ! D36 D(1,7,11,12) -71.6687 calculate D2E/DX2 analytically ! ! D37 D(1,7,11,19) 172.2523 calculate D2E/DX2 analytically ! ! D38 D(8,7,11,9) 178.705 calculate D2E/DX2 analytically ! ! D39 D(8,7,11,12) 51.088 calculate D2E/DX2 analytically ! ! D40 D(8,7,11,19) -64.9909 calculate D2E/DX2 analytically ! ! D41 D(13,7,11,9) -59.3378 calculate D2E/DX2 analytically ! ! D42 D(13,7,11,12) 173.0453 calculate D2E/DX2 analytically ! ! D43 D(13,7,11,19) 56.9663 calculate D2E/DX2 analytically ! ! D44 D(1,7,13,14) 66.9869 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,15) -176.707 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,16) -54.7067 calculate D2E/DX2 analytically ! ! D47 D(8,7,13,14) -56.9381 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,15) 59.368 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,16) -178.6317 calculate D2E/DX2 analytically ! ! D50 D(11,7,13,14) -178.7808 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,15) -62.4747 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,16) 59.5257 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,7) 0.0052 calculate D2E/DX2 analytically ! ! D54 D(5,9,11,12) 126.3146 calculate D2E/DX2 analytically ! ! D55 D(5,9,11,19) -120.3737 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,7) -126.299 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 0.0104 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) 113.3221 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,7) 120.392 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) -113.2986 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) 0.0131 calculate D2E/DX2 analytically ! ! D62 D(5,9,20,21) 107.7411 calculate D2E/DX2 analytically ! ! D63 D(10,9,20,21) -131.5091 calculate D2E/DX2 analytically ! ! D64 D(11,9,20,21) -11.2582 calculate D2E/DX2 analytically ! ! D65 D(7,11,19,21) -107.7581 calculate D2E/DX2 analytically ! ! D66 D(9,11,19,21) 11.2362 calculate D2E/DX2 analytically ! ! D67 D(12,11,19,21) 131.494 calculate D2E/DX2 analytically ! ! D68 D(7,13,16,5) -0.0111 calculate D2E/DX2 analytically ! ! D69 D(7,13,16,17) 121.0717 calculate D2E/DX2 analytically ! ! D70 D(7,13,16,18) -121.011 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -121.0949 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0121 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.9052 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 120.9859 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9313 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.014 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) -18.4806 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) 100.3105 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) -133.5199 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 18.4905 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -100.2978 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 133.5344 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 -6.003522 -1.111738 -0.019244 2 1 0 -7.080013 -1.172107 -0.018048 3 6 0 -5.272089 0.010550 -0.100627 4 1 0 -5.653905 1.015983 -0.176687 5 6 0 -3.771028 -0.209577 -0.056600 6 1 0 -3.191036 0.731109 -0.123550 7 6 0 -5.190694 -2.387794 0.101338 8 1 0 -5.817121 -3.298179 0.168591 9 6 0 -3.445483 -1.135271 -1.261243 10 1 0 -3.541242 -0.602293 -2.226515 11 6 0 -4.294298 -2.437782 -1.166792 12 1 0 -4.882661 -2.661061 -2.077241 13 6 0 -4.292799 -2.247732 1.357899 14 1 0 -4.924272 -2.233867 2.262834 15 1 0 -3.642891 -3.137186 1.442312 16 6 0 -3.451312 -0.956344 1.264339 17 1 0 -3.660813 -0.294551 2.122229 18 1 0 -2.371119 -1.185399 1.301157 19 8 0 -3.332631 -3.512763 -1.101016 20 8 0 -2.070953 -1.576638 -1.241730 21 6 0 -2.019123 -2.968566 -0.882641 22 1 0 -1.752889 -3.064922 0.179448 23 1 0 -1.337591 -3.463922 -1.588915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078183 0.000000 3 C 1.342068 2.161964 0.000000 4 H 2.161994 2.616618 1.078176 0.000000 5 C 2.408177 3.446351 1.517755 2.249810 0.000000 6 H 3.364081 4.330994 2.202388 2.479859 1.107142 7 C 1.517745 2.249816 2.408209 3.446384 2.604808 8 H 2.202396 2.479901 3.364108 4.331033 3.711693 9 C 2.843709 3.841446 2.448760 3.268223 1.553722 10 H 3.345804 4.210097 2.809058 3.359160 2.217106 11 C 2.448817 3.268296 2.843785 3.841527 2.543862 12 H 2.809285 3.359407 3.346067 4.210413 3.365783 13 C 2.472565 3.289189 2.861144 3.854789 2.535178 14 H 2.762577 3.313151 3.277855 4.128577 3.287475 15 H 3.436737 4.219951 3.865642 4.890209 3.291511 16 C 2.861032 3.854678 2.472498 3.289080 1.550728 17 H 3.277497 4.128174 2.762316 3.312843 2.183269 18 H 3.865648 4.890211 3.436702 4.219810 2.180706 19 O 3.750842 4.549106 4.144395 5.172257 3.491996 20 O 4.144358 5.172207 3.750807 4.549016 2.482669 21 C 4.479810 5.439429 4.479784 5.439360 3.370984 22 H 4.682124 5.656855 4.682066 5.656726 3.504511 23 H 5.455965 6.379299 5.455936 6.379224 4.342852 6 7 8 9 10 6 H 0.000000 7 C 3.711706 0.000000 8 H 4.818384 1.107128 0.000000 9 C 2.200559 2.543856 3.513867 0.000000 10 H 2.514571 3.365651 4.264265 1.106791 0.000000 11 C 3.513888 1.553763 2.200573 1.557544 2.249250 12 H 4.264425 2.217153 2.514537 2.249305 2.461751 13 C 3.504578 1.550735 2.200330 2.969077 4.015014 14 H 4.182107 2.183286 2.513123 3.976537 4.972832 15 H 4.197595 2.180709 2.524986 3.369843 4.460528 16 C 2.200336 2.535167 3.504554 2.531918 3.509915 17 H 2.513204 3.287279 4.181883 3.493001 4.361259 18 H 2.524888 3.291705 4.197793 2.778968 3.762137 19 O 4.357286 2.482662 2.798328 2.385556 3.127476 20 O 2.798322 3.492076 4.357348 1.443786 2.020124 21 C 3.954389 3.371109 3.954556 2.353468 3.118027 22 H 4.070617 3.504727 4.070934 2.943470 3.879614 23 H 4.814648 4.342973 4.814819 3.158036 3.667633 11 12 13 14 15 11 C 0.000000 12 H 1.106771 0.000000 13 C 2.531835 3.509839 0.000000 14 H 3.492962 4.361247 1.103566 0.000000 15 H 2.778655 3.761779 1.104823 1.769513 0.000000 16 C 2.969121 4.015094 1.544194 2.190587 2.196462 17 H 3.976481 4.972810 2.190553 2.318847 2.922872 18 H 3.370141 4.460829 2.196502 2.922789 2.333838 19 O 1.443854 2.020150 2.927198 3.935020 2.589563 20 O 2.385466 3.127260 3.484974 4.566766 3.479998 21 C 2.353485 3.117929 3.272495 4.344385 2.840856 22 H 2.943540 3.879591 2.916795 3.884433 2.274238 23 H 3.158048 3.667502 4.346963 5.404932 3.822238 16 17 18 19 20 16 C 0.000000 17 H 1.103556 0.000000 18 H 1.104825 1.769486 0.000000 19 O 3.484862 4.566607 3.480167 0.000000 20 O 2.927548 3.935432 2.590260 2.315213 0.000000 21 C 3.272571 4.344507 2.841225 1.438451 1.438435 22 H 2.916801 3.884524 2.274433 2.082242 2.082283 23 H 4.347047 5.405077 3.822612 2.054414 2.054312 21 22 23 21 C 0.000000 22 H 1.099180 0.000000 23 H 1.099403 1.859779 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 -2.021272 -0.670887 -0.659259 2 1 0 -2.801718 -1.308062 -1.043177 3 6 0 -2.021257 0.671181 -0.659034 4 1 0 -2.801658 1.308556 -1.042689 5 6 0 -0.793009 1.302398 -0.029311 6 1 0 -0.818441 2.409195 -0.040121 7 6 0 -0.793069 -1.302410 -0.029780 8 1 0 -0.818524 -2.409189 -0.040992 9 6 0 0.417629 0.778896 -0.850501 10 1 0 0.455640 1.231106 -1.859980 11 6 0 0.417668 -0.778648 -0.850737 12 1 0 0.455883 -1.230645 -1.860281 13 6 0 -0.693630 -0.772371 1.424163 14 1 0 -1.540087 -1.159898 2.016776 15 1 0 0.225138 -1.167171 1.893877 16 6 0 -0.693763 0.771823 1.424443 17 1 0 -1.540417 1.158949 2.017020 18 1 0 0.224806 1.166666 1.894516 19 8 0 1.675433 -1.157579 -0.251441 20 8 0 1.675465 1.157635 -0.251400 21 6 0 2.294628 0.000019 0.336527 22 1 0 2.119055 -0.000044 1.421594 23 1 0 3.349595 0.000090 0.027123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948930 1.1848288 1.0821442 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 389.1765627804 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\exo1.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=911009. 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) = -0.113671532640 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -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=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16230 -1.10536 -1.04690 -0.97066 -0.95943 Alpha occ. eigenvalues -- -0.94987 -0.85909 -0.80712 -0.77377 -0.76134 Alpha occ. eigenvalues -- -0.66504 -0.64969 -0.63613 -0.61520 -0.56586 Alpha occ. eigenvalues -- -0.56244 -0.55612 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48783 -0.47039 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41380 -0.38131 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08034 0.11108 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14475 0.14675 Alpha virt. eigenvalues -- 0.15435 0.16559 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22222 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172497 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853451 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172507 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122152 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860102 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860105 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862238 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.897356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862245 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256636 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866139 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859131 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256636 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866137 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486859 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486839 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770460 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888609 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867827 Mulliken charges: 1 1 C -0.172497 2 H 0.146549 3 C -0.172507 4 H 0.146552 5 C -0.122152 6 H 0.139898 7 C -0.122135 8 H 0.139895 9 C 0.102656 10 H 0.137762 11 C 0.102644 12 H 0.137755 13 C -0.256636 14 H 0.133861 15 H 0.140869 16 C -0.256636 17 H 0.133863 18 H 0.140853 19 O -0.486859 20 O -0.486839 21 C 0.229540 22 H 0.111391 23 H 0.132173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025948 3 C -0.025955 5 C 0.017747 7 C 0.017760 9 C 0.240418 11 C 0.240399 13 C 0.018094 16 C 0.018080 19 O -0.486859 20 O -0.486839 21 C 0.473104 APT charges: 1 1 C -0.194422 2 H 0.168843 3 C -0.194435 4 H 0.168848 5 C -0.125241 6 H 0.124182 7 C -0.125204 8 H 0.124178 9 C 0.263465 10 H 0.093374 11 C 0.263428 12 H 0.093361 13 C -0.254564 14 H 0.127454 15 H 0.132292 16 C -0.254565 17 H 0.127454 18 H 0.132275 19 O -0.647416 20 O -0.647400 21 C 0.477968 22 H 0.041628 23 H 0.104468 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025580 3 C -0.025587 5 C -0.001059 7 C -0.001026 9 C 0.356839 11 C 0.356789 13 C 0.005182 16 C 0.005164 19 O -0.647416 20 O -0.647400 21 C 0.624064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6032 Y= 0.0002 Z= 0.4171 Tot= 1.6565 N-N= 3.891765627804D+02 E-N=-7.019057461370D+02 KE=-3.769912964897D+01 Exact polarizability: 71.189 -0.001 75.885 6.267 0.002 53.330 Approx polarizability: 51.220 -0.001 61.836 7.417 0.003 38.404 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 --- -2.6451 -1.9341 -1.4491 -0.0025 0.2405 0.2664 Low frequencies --- 103.8486 155.7660 226.3873 Diagonal vibrational polarizability: 13.9908521 5.5515490 18.8943780 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 -- 103.8483 155.7660 226.3873 Red. masses -- 5.0787 2.3791 4.3508 Frc consts -- 0.0323 0.0340 0.1314 IR Inten -- 0.1657 15.2508 7.4667 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 2 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 3 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 4 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 5 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 6 1 -0.12 0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 7 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 8 1 0.12 0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 10 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 11 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 12 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 13 6 0.08 0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 14 1 0.14 0.10 0.10 0.05 0.00 0.01 0.31 0.00 0.02 15 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 16 6 -0.08 0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 17 1 -0.14 0.10 -0.10 0.05 0.00 0.01 0.32 0.01 0.03 18 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.30 0.00 -0.28 19 8 0.06 -0.04 -0.29 0.04 0.03 -0.10 -0.12 -0.02 0.18 20 8 -0.06 -0.04 0.29 0.03 -0.03 -0.10 -0.12 0.02 0.18 21 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 22 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.10 0.00 0.10 23 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 4 5 6 A A A Frequencies -- 230.7459 332.6456 349.4412 Red. masses -- 1.8275 4.4793 2.8150 Frc consts -- 0.0573 0.2920 0.2025 IR Inten -- 0.2275 0.6236 2.4465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.02 0.17 0.01 -0.10 0.00 0.16 2 1 -0.03 0.04 0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 3 6 0.01 0.03 -0.02 0.02 0.17 -0.01 -0.10 0.00 0.16 4 1 0.03 0.04 -0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 5 6 0.00 0.01 0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 6 1 0.03 0.01 0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 7 6 0.00 0.01 -0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 8 1 -0.03 0.01 -0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 9 6 0.00 0.00 0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 10 1 -0.02 0.02 0.01 -0.03 -0.33 -0.12 0.12 0.00 -0.02 11 6 0.00 0.00 -0.02 0.04 -0.20 0.06 0.08 0.01 -0.02 12 1 0.02 0.01 -0.02 0.03 -0.33 0.12 0.12 0.00 -0.02 13 6 0.17 -0.01 -0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 14 1 0.40 -0.22 0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 15 1 0.37 0.18 -0.24 0.09 -0.01 -0.08 -0.18 0.00 0.05 16 6 -0.17 -0.01 0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 17 1 -0.39 -0.22 -0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 18 1 -0.36 0.18 0.23 -0.09 -0.01 0.08 -0.18 0.00 0.05 19 8 -0.04 -0.02 0.05 0.20 0.03 -0.09 0.08 0.01 0.01 20 8 0.04 -0.02 -0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 21 6 0.00 -0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 22 1 0.00 0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 23 1 0.00 -0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 7 8 9 A A A Frequencies -- 371.7893 457.1486 534.4627 Red. masses -- 3.4005 4.1079 3.2030 Frc consts -- 0.2769 0.5058 0.5391 IR Inten -- 0.6536 2.3314 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.20 0.17 0.00 0.08 0.02 0.07 0.15 2 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 3 6 0.12 -0.01 -0.20 0.17 0.00 0.09 -0.02 0.07 -0.15 4 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 5 6 0.07 -0.03 -0.06 0.17 0.03 0.01 -0.14 0.06 0.06 6 1 0.02 -0.03 0.05 0.25 0.03 0.04 -0.14 0.06 0.11 7 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 8 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 9 6 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 10 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 11 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 12 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 13 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 14 1 -0.01 -0.09 0.10 -0.25 0.03 -0.19 -0.13 -0.01 -0.22 15 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 16 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 17 1 0.01 -0.09 -0.10 -0.25 -0.02 -0.19 0.13 -0.01 0.22 18 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 19 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 20 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 21 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 22 1 0.00 0.02 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 23 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 10 11 12 A A A Frequencies -- 570.4970 622.2368 691.1596 Red. masses -- 4.4276 6.3786 7.2659 Frc consts -- 0.8490 1.4551 2.0450 IR Inten -- 0.1527 3.0274 0.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.12 -0.02 0.16 -0.01 0.08 0.04 0.00 0.02 2 1 0.37 0.00 -0.21 -0.01 0.17 0.09 0.07 0.03 -0.10 3 6 -0.18 0.12 0.02 0.16 0.01 0.08 0.04 0.00 0.02 4 1 -0.37 0.00 0.21 -0.01 -0.17 0.09 0.07 -0.03 -0.10 5 6 -0.09 0.05 -0.15 -0.02 0.35 -0.02 0.00 0.04 0.02 6 1 -0.04 0.05 0.00 -0.08 0.33 -0.06 0.06 0.04 0.03 7 6 0.09 0.05 0.15 -0.02 -0.35 -0.02 0.00 -0.04 0.02 8 1 0.04 0.05 0.00 -0.08 -0.33 -0.06 0.06 -0.04 0.03 9 6 0.00 0.07 -0.09 -0.10 0.04 0.19 -0.13 -0.07 -0.12 10 1 0.11 0.02 -0.10 -0.09 -0.20 0.07 0.06 0.17 0.00 11 6 0.00 0.07 0.09 -0.10 -0.04 0.19 -0.13 0.07 -0.12 12 1 -0.11 0.02 0.10 -0.09 0.20 0.07 0.06 -0.17 0.00 13 6 0.03 -0.17 0.18 -0.01 -0.04 -0.20 -0.01 0.00 0.00 14 1 0.01 -0.14 0.17 0.03 0.07 -0.07 -0.03 0.01 -0.02 15 1 -0.01 -0.11 0.28 0.03 0.09 -0.16 -0.02 0.01 0.03 16 6 -0.03 -0.17 -0.18 -0.01 0.04 -0.20 -0.01 0.00 0.00 17 1 -0.01 -0.14 -0.17 0.03 -0.07 -0.07 -0.03 -0.01 -0.02 18 1 0.01 -0.11 -0.28 0.03 -0.09 -0.16 -0.02 -0.01 0.03 19 8 -0.01 -0.03 0.01 0.00 0.00 -0.02 -0.05 0.38 -0.02 20 8 0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.05 -0.38 -0.02 21 6 0.00 -0.06 0.00 -0.02 0.00 -0.02 0.23 0.00 0.20 22 1 0.00 -0.04 0.00 -0.04 0.00 -0.02 0.57 0.00 0.24 23 1 0.00 -0.06 0.00 -0.02 0.00 -0.01 0.18 0.00 -0.04 13 14 15 A A A Frequencies -- 748.8511 793.6453 826.8885 Red. masses -- 5.6978 1.2884 1.5249 Frc consts -- 1.8826 0.4781 0.6143 IR Inten -- 0.9799 19.1119 58.5736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 0.04 0.00 -0.11 2 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 -0.29 -0.02 0.60 3 6 0.14 -0.11 0.07 -0.04 0.00 0.01 0.04 0.00 -0.11 4 1 0.18 -0.02 0.11 0.07 0.02 -0.18 -0.29 0.02 0.60 5 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 -0.02 6 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 -0.02 0.01 7 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 8 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 0.02 0.01 9 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 -0.03 -0.02 0.06 10 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 -0.05 -0.08 0.02 11 6 0.04 0.21 0.20 -0.01 0.00 0.03 -0.03 0.02 0.06 12 1 0.05 0.18 0.21 -0.02 0.04 0.02 -0.05 0.08 0.02 13 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 0.03 0.01 0.03 14 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 -0.04 0.05 -0.05 15 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 -0.04 -0.09 0.07 16 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 0.03 -0.01 0.03 17 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 -0.04 -0.05 -0.05 18 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 -0.04 0.09 0.07 19 8 0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 0.03 -0.01 20 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 -0.03 -0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 1 0.00 0.29 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.04 16 17 18 A A A Frequencies -- 895.0201 907.2332 924.2518 Red. masses -- 3.4140 2.5130 2.9657 Frc consts -- 1.6113 1.2186 1.4926 IR Inten -- 22.3793 19.2242 13.4722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 2 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 3 6 0.11 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 4 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 5 6 0.03 0.06 -0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 6 1 0.01 0.07 -0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 7 6 -0.03 0.06 0.02 0.09 0.11 -0.02 0.03 0.25 0.00 8 1 -0.01 0.07 0.07 0.32 0.09 -0.18 0.03 0.21 0.06 9 6 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 10 1 -0.10 0.23 0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 11 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 12 1 0.10 0.23 -0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 13 6 0.00 -0.03 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 14 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 15 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 16 6 0.00 -0.03 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 17 1 -0.02 0.06 -0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 18 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 19 8 0.02 -0.05 0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 20 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 21 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 19 20 21 A A A Frequencies -- 955.5098 965.2848 969.1410 Red. masses -- 1.5817 1.8174 2.3847 Frc consts -- 0.8508 0.9977 1.3196 IR Inten -- 0.1840 0.6374 8.4694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.10 0.04 -0.01 0.11 0.02 0.00 0.01 2 1 0.19 0.06 -0.54 0.34 -0.18 -0.22 0.06 -0.10 0.12 3 6 0.09 0.01 -0.10 -0.04 -0.01 -0.11 0.02 0.00 0.01 4 1 -0.19 0.06 0.54 -0.34 -0.18 0.22 0.06 0.10 0.11 5 6 -0.01 -0.02 0.00 0.03 0.04 -0.02 0.01 -0.08 0.09 6 1 0.00 -0.02 0.02 0.00 0.03 -0.03 -0.08 -0.07 0.46 7 6 0.01 -0.02 0.00 -0.03 0.04 0.02 0.01 0.08 0.09 8 1 0.00 -0.02 -0.02 0.00 0.03 0.03 -0.08 0.07 0.46 9 6 0.02 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.07 0.01 10 1 0.01 -0.01 -0.03 0.11 0.02 0.04 -0.10 0.29 0.12 11 6 -0.02 0.01 0.02 -0.01 -0.01 -0.03 -0.01 -0.07 0.01 12 1 -0.01 -0.01 0.03 -0.11 0.02 -0.04 -0.11 -0.29 0.12 13 6 0.08 0.01 -0.03 -0.10 0.00 -0.06 -0.01 0.14 -0.15 14 1 -0.11 -0.01 -0.27 0.10 -0.03 0.18 -0.01 0.15 -0.09 15 1 -0.07 0.02 0.23 0.07 -0.11 -0.40 0.00 0.17 -0.09 16 6 -0.08 0.01 0.03 0.10 0.00 0.06 -0.01 -0.14 -0.15 17 1 0.11 -0.01 0.27 -0.10 -0.03 -0.18 -0.01 -0.15 -0.09 18 1 0.07 0.02 -0.23 -0.07 -0.11 0.40 0.00 -0.17 -0.09 19 8 0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 20 8 -0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 21 6 0.00 -0.01 0.00 0.00 0.08 0.00 -0.03 0.00 0.01 22 1 0.00 0.04 0.00 0.00 -0.06 0.00 0.09 0.00 0.02 23 1 0.00 -0.01 0.00 0.00 0.22 0.00 -0.05 0.00 -0.10 22 23 24 A A A Frequencies -- 992.0205 994.7991 1035.7186 Red. masses -- 1.5926 1.8488 2.0469 Frc consts -- 0.9234 1.0780 1.2937 IR Inten -- 3.7623 44.7009 5.7611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 -0.03 -0.06 2 1 -0.01 -0.01 0.04 -0.07 -0.01 0.16 -0.08 -0.08 0.00 3 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 0.03 -0.06 4 1 -0.01 0.01 0.03 0.07 -0.01 -0.16 -0.08 0.08 0.00 5 6 0.00 0.00 0.02 0.00 0.01 -0.03 0.04 0.09 0.04 6 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.39 0.09 0.26 7 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 -0.09 0.04 8 1 0.11 0.00 0.07 -0.02 0.00 0.08 0.39 -0.09 0.26 9 6 -0.05 -0.05 -0.02 0.08 0.00 -0.01 -0.05 -0.04 -0.05 10 1 -0.06 0.00 0.00 0.36 0.09 0.03 -0.12 -0.23 -0.14 11 6 -0.05 0.05 -0.02 -0.08 0.00 0.01 -0.05 0.04 -0.05 12 1 -0.06 0.00 0.00 -0.36 0.09 -0.03 -0.12 0.23 -0.14 13 6 0.00 0.02 -0.02 0.06 -0.01 -0.05 0.01 0.04 0.01 14 1 -0.01 0.05 -0.01 -0.08 -0.06 -0.24 0.02 -0.03 -0.02 15 1 0.00 0.02 0.00 -0.05 -0.03 0.12 0.02 0.23 0.17 16 6 0.00 -0.02 -0.02 -0.06 -0.01 0.05 0.01 -0.04 0.01 17 1 -0.01 -0.05 -0.01 0.08 -0.06 0.24 0.02 0.03 -0.02 18 1 0.00 -0.02 0.00 0.05 -0.03 -0.12 0.02 -0.23 0.17 19 8 -0.02 -0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 20 8 -0.02 0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 21 6 0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 0.11 22 1 -0.58 0.00 -0.17 0.00 -0.18 0.00 0.28 0.00 0.12 23 1 0.31 0.00 0.66 0.00 0.61 0.00 -0.02 0.00 -0.10 25 26 27 A A A Frequencies -- 1048.9985 1056.3910 1075.2188 Red. masses -- 2.2613 1.2763 2.3513 Frc consts -- 1.4661 0.8392 1.6016 IR Inten -- 5.1961 0.0097 19.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.04 0.02 0.00 -0.01 0.04 -0.01 0.00 2 1 -0.04 0.18 0.03 0.03 -0.05 0.05 0.12 -0.19 0.12 3 6 0.10 -0.01 0.04 -0.02 0.00 0.01 -0.04 -0.01 0.00 4 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 -0.12 -0.19 -0.12 5 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 0.06 0.01 -0.03 6 1 -0.01 -0.05 -0.06 0.07 0.00 -0.09 0.38 0.02 -0.17 7 6 -0.08 0.05 0.01 -0.01 0.01 0.02 -0.06 0.01 0.03 8 1 -0.01 0.05 -0.06 -0.07 0.00 0.09 -0.38 0.02 0.17 9 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 0.09 0.03 0.08 10 1 -0.25 -0.16 -0.09 0.13 0.16 0.09 -0.17 0.00 0.03 11 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 -0.09 0.03 -0.08 12 1 -0.25 0.16 -0.09 -0.13 0.16 -0.09 0.17 0.00 -0.03 13 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 0.05 -0.01 -0.02 14 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 -0.05 0.06 -0.08 15 1 -0.04 -0.32 -0.26 -0.02 -0.06 -0.01 -0.05 -0.16 0.01 16 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 -0.05 -0.01 0.02 17 1 -0.03 -0.29 0.15 0.02 0.00 0.05 0.05 0.07 0.08 18 1 -0.04 0.32 -0.26 0.02 -0.06 0.01 0.05 -0.16 -0.01 19 8 -0.01 -0.09 -0.03 0.06 -0.03 0.00 0.07 0.07 0.07 20 8 -0.01 0.09 -0.03 -0.06 -0.03 0.00 -0.07 0.07 -0.07 21 6 0.10 0.00 0.13 0.00 0.01 0.00 0.00 -0.19 0.00 22 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 -0.31 0.00 23 1 0.04 0.00 -0.02 0.00 -0.46 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1085.2599 1089.9661 1093.2287 Red. masses -- 1.5618 1.2793 1.5890 Frc consts -- 1.0838 0.8955 1.1189 IR Inten -- 6.3290 1.9782 10.4548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 2 1 -0.09 0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 3 6 0.00 0.01 0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 4 1 -0.09 -0.15 -0.09 -0.06 -0.03 0.00 0.13 0.20 0.07 5 6 -0.02 0.02 -0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 6 1 -0.01 0.01 0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 7 6 -0.02 -0.02 -0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 8 1 -0.01 -0.01 0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 9 6 0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 0.05 10 1 0.27 -0.43 -0.18 0.05 0.27 0.14 0.11 -0.20 -0.05 11 6 0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 12 1 0.27 0.43 -0.18 0.05 -0.27 0.14 -0.11 -0.20 0.05 13 6 -0.01 0.11 0.03 -0.01 -0.01 -0.01 -0.06 -0.01 -0.02 14 1 0.01 0.18 0.11 0.01 0.25 0.19 0.06 -0.20 0.00 15 1 -0.01 -0.05 -0.07 -0.02 -0.18 -0.13 0.04 0.12 -0.07 16 6 -0.01 -0.11 0.03 -0.01 0.01 -0.01 0.06 -0.01 0.02 17 1 0.01 -0.18 0.11 0.01 -0.25 0.19 -0.06 -0.20 0.00 18 1 -0.01 0.05 -0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 19 8 -0.02 0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 20 8 -0.02 -0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 21 6 -0.04 0.00 -0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 22 1 -0.11 0.00 -0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 23 1 -0.02 0.00 -0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1116.7899 1130.2351 1136.2379 Red. masses -- 1.5761 1.3622 1.1387 Frc consts -- 1.1582 1.0252 0.8661 IR Inten -- 0.9374 25.9076 0.1262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.04 0.00 0.02 0.00 0.01 0.00 2 1 -0.12 0.16 -0.03 -0.26 0.46 -0.15 -0.04 0.07 -0.02 3 6 0.02 0.01 0.02 0.04 0.00 0.02 0.00 0.01 0.00 4 1 0.12 0.16 0.03 -0.26 -0.46 -0.15 0.04 0.07 0.02 5 6 0.00 -0.01 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 0.01 6 1 0.01 -0.01 -0.55 0.13 -0.02 0.05 -0.24 -0.01 0.06 7 6 0.00 -0.01 0.09 -0.03 0.03 -0.05 0.01 -0.01 -0.01 8 1 -0.01 -0.01 0.55 0.13 0.02 0.05 0.24 -0.01 -0.06 9 6 -0.10 0.01 -0.01 -0.06 -0.03 0.01 0.01 0.00 0.01 10 1 -0.10 0.19 0.07 0.04 0.19 0.11 0.04 -0.14 -0.05 11 6 0.10 0.01 0.01 -0.06 0.03 0.01 -0.01 0.00 -0.01 12 1 0.10 0.19 -0.07 0.04 -0.19 0.11 -0.04 -0.14 0.05 13 6 0.01 -0.02 -0.07 0.02 0.05 0.02 0.07 0.00 0.00 14 1 0.00 -0.05 -0.08 -0.03 -0.22 -0.22 -0.03 0.44 0.15 15 1 -0.04 -0.21 -0.10 0.01 0.11 0.09 -0.05 -0.41 -0.14 16 6 -0.01 -0.02 0.07 0.02 -0.05 0.02 -0.07 0.00 0.00 17 1 0.00 -0.05 0.08 -0.03 0.22 -0.22 0.03 0.44 -0.15 18 1 0.04 -0.21 0.10 0.01 -0.11 0.09 0.05 -0.41 0.14 19 8 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 20 8 0.02 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.15 0.00 -0.02 0.00 -0.03 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1145.3502 1161.7420 1194.7561 Red. masses -- 2.7242 2.0784 1.7148 Frc consts -- 2.1055 1.6527 1.4422 IR Inten -- 115.7910 64.1379 4.4247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 0.02 -0.01 0.01 0.00 0.01 2 1 -0.27 0.32 -0.08 -0.06 0.07 0.06 0.16 -0.21 0.05 3 6 -0.03 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.01 4 1 -0.27 -0.32 -0.08 -0.06 -0.07 0.06 0.16 0.21 0.05 5 6 -0.02 0.03 0.07 -0.04 -0.01 0.10 0.00 0.03 -0.07 6 1 0.02 0.01 -0.14 -0.25 -0.03 -0.31 -0.04 0.01 -0.32 7 6 -0.02 -0.03 0.07 -0.04 0.01 0.10 0.00 -0.03 -0.07 8 1 0.02 -0.01 -0.14 -0.25 0.03 -0.31 -0.04 -0.01 -0.32 9 6 0.19 0.00 0.02 -0.01 -0.11 -0.05 -0.04 -0.02 0.02 10 1 -0.19 0.14 0.06 0.02 -0.21 -0.09 0.26 0.23 0.12 11 6 0.19 0.00 0.02 -0.01 0.11 -0.05 -0.04 0.02 0.02 12 1 -0.19 -0.14 0.06 0.02 0.21 -0.09 0.26 -0.23 0.12 13 6 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 0.13 0.05 14 1 0.03 0.05 0.03 0.01 0.16 0.07 0.02 0.25 0.16 15 1 -0.01 0.29 0.27 0.00 0.35 0.27 0.00 0.23 0.14 16 6 0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 -0.13 0.05 17 1 0.03 -0.05 0.03 0.01 -0.16 0.07 0.02 -0.25 0.16 18 1 -0.01 -0.29 0.27 0.00 -0.35 0.27 0.00 -0.23 0.14 19 8 -0.13 0.00 -0.06 0.07 0.03 0.05 -0.02 -0.04 -0.03 20 8 -0.13 0.00 -0.06 0.07 -0.03 0.05 -0.02 0.04 -0.03 21 6 0.10 0.00 0.06 -0.11 0.00 -0.07 0.04 0.00 0.03 22 1 -0.11 0.00 0.01 0.02 0.00 -0.03 0.02 0.00 0.02 23 1 0.05 0.00 0.02 -0.08 0.00 -0.08 0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1210.5414 1213.0677 1218.2916 Red. masses -- 2.1982 1.4891 1.6188 Frc consts -- 1.8979 1.2911 1.4157 IR Inten -- 0.1314 1.9080 9.8337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.04 0.00 -0.01 0.02 -0.01 0.00 2 1 0.08 -0.09 0.00 -0.05 0.04 -0.03 0.11 -0.18 0.12 3 6 0.01 0.02 -0.02 0.04 0.00 0.01 0.02 0.01 0.00 4 1 -0.08 -0.09 0.00 0.05 0.04 0.03 0.11 0.18 0.12 5 6 -0.04 0.02 0.14 -0.07 0.02 -0.03 -0.09 0.01 0.04 6 1 -0.13 0.01 -0.41 0.08 0.02 0.24 0.01 0.01 0.24 7 6 0.04 0.02 -0.14 0.07 0.02 0.03 -0.09 -0.01 0.04 8 1 0.13 0.01 0.41 -0.08 0.02 -0.24 0.01 -0.01 0.24 9 6 0.10 -0.07 -0.10 0.00 -0.07 -0.02 0.03 -0.10 0.00 10 1 -0.25 0.37 0.12 0.41 0.35 0.17 0.50 0.07 0.07 11 6 -0.10 -0.07 0.10 0.00 -0.07 0.02 0.03 0.10 0.00 12 1 0.25 0.37 -0.12 -0.42 0.35 -0.17 0.50 -0.06 0.07 13 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 -0.05 -0.02 14 1 -0.01 -0.01 0.03 0.03 0.07 0.08 -0.03 -0.22 -0.19 15 1 0.03 -0.12 -0.11 0.00 -0.05 -0.06 -0.01 -0.02 0.03 16 6 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 0.05 -0.02 17 1 0.01 -0.01 -0.02 -0.03 0.07 -0.08 -0.03 0.22 -0.19 18 1 -0.03 -0.12 0.10 0.00 -0.05 0.06 -0.01 0.02 0.03 19 8 0.00 0.01 -0.01 0.03 0.05 0.05 -0.03 -0.03 -0.03 20 8 0.00 0.01 0.01 -0.03 0.05 -0.04 -0.03 0.03 -0.03 21 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 0.02 22 1 0.00 -0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 23 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 -0.08 40 41 42 A A A Frequencies -- 1230.7743 1241.2757 1262.7295 Red. masses -- 1.4891 1.7886 1.6020 Frc consts -- 1.3290 1.6237 1.5050 IR Inten -- 0.6246 3.0090 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 2 1 -0.12 0.18 -0.09 -0.16 0.24 -0.07 -0.10 0.12 -0.04 3 6 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 4 1 0.12 0.18 0.09 -0.16 -0.24 -0.07 0.10 0.12 0.04 5 6 -0.12 -0.01 0.06 0.07 -0.06 0.05 -0.08 0.01 -0.09 6 1 0.47 0.00 -0.22 0.07 -0.04 -0.04 0.12 0.01 0.26 7 6 0.12 -0.01 -0.06 0.07 0.06 0.05 0.08 0.01 0.09 8 1 -0.47 0.00 0.22 0.07 0.04 -0.04 -0.12 0.01 -0.26 9 6 0.00 0.05 0.00 -0.08 0.08 0.01 0.06 -0.03 -0.02 10 1 0.20 -0.23 -0.11 0.51 -0.08 -0.04 -0.45 0.12 0.04 11 6 0.00 0.05 0.00 -0.08 -0.08 0.01 -0.06 -0.03 0.02 12 1 -0.20 -0.23 0.11 0.51 0.08 -0.04 0.45 0.12 -0.04 13 6 -0.02 0.00 0.03 -0.02 -0.08 -0.05 -0.02 0.01 -0.05 14 1 0.02 0.05 0.09 0.03 0.21 0.20 0.10 -0.01 0.12 15 1 0.03 -0.04 -0.11 0.01 0.07 0.03 -0.06 -0.09 0.00 16 6 0.02 0.00 -0.03 -0.02 0.08 -0.05 0.02 0.01 0.05 17 1 -0.02 0.05 -0.09 0.03 -0.21 0.20 -0.10 -0.01 -0.12 18 1 -0.03 -0.04 0.11 0.01 -0.07 0.03 0.06 -0.09 0.00 19 8 -0.01 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 -0.03 20 8 0.01 -0.01 0.00 -0.02 0.03 -0.02 0.03 -0.01 0.03 21 6 0.00 -0.01 0.00 0.04 0.00 0.03 0.00 -0.02 0.00 22 1 0.00 0.15 0.00 0.08 0.00 0.02 0.00 0.32 0.00 23 1 0.00 0.12 0.00 0.05 0.00 0.10 0.00 0.34 0.00 43 44 45 A A A Frequencies -- 1265.7224 1283.8475 1287.7544 Red. masses -- 1.9360 1.1915 1.1449 Frc consts -- 1.8274 1.1571 1.1186 IR Inten -- 3.3365 10.5306 2.1524 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 2 1 0.10 -0.12 0.10 0.14 -0.23 0.07 0.00 0.01 0.00 3 6 0.05 0.01 0.01 0.05 0.04 0.02 0.00 0.00 0.00 4 1 0.10 0.12 0.10 -0.14 -0.23 -0.07 0.00 -0.01 0.00 5 6 -0.14 -0.04 0.03 -0.01 -0.02 0.03 0.00 -0.01 0.01 6 1 0.47 -0.01 -0.27 -0.02 -0.02 -0.11 0.04 0.00 -0.08 7 6 -0.14 0.04 0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 8 1 0.47 0.01 -0.27 0.02 -0.02 0.11 0.04 0.00 -0.07 9 6 0.01 0.13 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.01 10 1 0.02 -0.21 -0.13 0.08 -0.04 -0.02 0.00 -0.04 -0.03 11 6 0.01 -0.13 -0.01 0.01 0.01 0.00 -0.03 -0.02 -0.01 12 1 0.02 0.21 -0.13 -0.08 -0.04 0.02 0.00 0.04 -0.03 13 6 0.02 0.02 0.00 0.00 0.01 -0.05 0.00 0.02 -0.02 14 1 -0.05 -0.09 -0.16 0.29 -0.06 0.34 0.10 -0.09 0.07 15 1 0.00 0.09 0.08 -0.25 -0.09 0.35 -0.09 -0.09 0.08 16 6 0.02 -0.02 0.00 0.00 0.01 0.05 0.00 -0.02 -0.02 17 1 -0.05 0.09 -0.15 -0.29 -0.06 -0.34 0.10 0.09 0.07 18 1 0.00 -0.09 0.08 0.25 -0.09 -0.35 -0.09 0.09 0.08 19 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.01 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 0.05 22 1 0.12 0.00 0.01 0.00 0.03 0.00 -0.67 0.00 -0.07 23 1 0.05 0.00 0.15 0.00 0.03 0.00 -0.14 0.00 -0.64 46 47 48 A A A Frequencies -- 1290.3799 1295.4085 1298.5396 Red. masses -- 1.5002 1.1761 1.5943 Frc consts -- 1.4717 1.1628 1.5839 IR Inten -- 4.2682 14.6346 11.3905 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.02 -0.01 0.01 2 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 0.00 0.02 -0.01 3 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 -0.02 -0.01 -0.01 4 1 0.19 0.34 0.10 0.02 0.02 0.00 0.00 0.02 0.01 5 6 0.04 0.02 0.03 -0.01 -0.01 -0.03 0.04 0.01 0.03 6 1 0.01 0.01 0.08 0.03 -0.01 0.11 -0.10 0.01 -0.01 7 6 -0.04 0.02 -0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.03 8 1 -0.01 0.01 -0.08 0.03 0.01 0.11 0.10 0.01 0.01 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.03 10 1 0.02 0.01 0.00 -0.06 0.00 0.00 0.25 0.12 0.06 11 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.03 12 1 -0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 0.12 -0.06 13 6 0.01 0.06 0.02 0.01 -0.06 0.04 0.01 0.02 0.03 14 1 0.20 -0.33 0.04 -0.28 0.31 -0.16 -0.01 -0.08 -0.06 15 1 -0.21 -0.29 0.13 0.27 0.33 -0.18 -0.01 -0.05 -0.01 16 6 -0.01 0.06 -0.02 0.01 0.06 0.04 -0.01 0.02 -0.03 17 1 -0.20 -0.33 -0.04 -0.28 -0.31 -0.16 0.01 -0.08 0.06 18 1 0.21 -0.29 -0.13 0.27 -0.33 -0.18 0.01 -0.05 0.01 19 8 0.02 0.00 0.01 0.01 0.00 0.00 -0.04 0.03 -0.01 20 8 -0.02 0.00 -0.01 0.01 0.00 0.00 0.04 0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 -0.14 0.00 22 1 0.00 -0.14 0.00 -0.24 0.00 -0.02 0.00 0.58 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 -0.23 0.00 0.63 0.00 49 50 51 A A A Frequencies -- 1300.1790 1327.6340 1740.5407 Red. masses -- 1.4977 1.6358 8.4063 Frc consts -- 1.4917 1.6988 15.0046 IR Inten -- 25.0789 14.5950 0.0884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 2 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 3 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 4 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 5 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 0.04 0.00 6 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 7 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 -0.04 0.00 8 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 9 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 10 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 11 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 12 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 13 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 14 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 15 1 0.14 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 16 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 17 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 18 1 0.14 0.12 -0.40 0.02 -0.36 0.25 0.00 0.01 -0.01 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.6790 2665.6706 2687.6292 Red. masses -- 1.0903 1.0812 1.0920 Frc consts -- 4.5305 4.5267 4.6476 IR Inten -- 19.8831 0.1416 84.9937 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 13 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 14 1 0.00 0.00 0.00 0.35 0.18 -0.27 0.34 0.18 -0.27 15 1 -0.02 0.01 -0.01 0.42 -0.19 0.24 0.42 -0.20 0.24 16 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 17 1 0.00 0.00 0.00 -0.35 0.18 0.27 0.34 -0.18 -0.27 18 1 -0.01 -0.01 -0.01 -0.42 -0.19 -0.24 0.42 0.20 0.24 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.51 0.00 -0.10 0.00 0.00 0.00 0.06 0.00 -0.02 55 56 57 A A A Frequencies -- 2693.2369 2699.5438 2701.9628 Red. masses -- 1.0671 1.0561 1.0536 Frc consts -- 4.5605 4.5347 4.5318 IR Inten -- 17.4496 54.3263 36.8766 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 -0.01 0.00 6 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 9 6 0.00 0.02 -0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 10 1 -0.01 -0.28 0.65 0.01 0.22 -0.49 -0.01 -0.18 0.40 11 6 0.00 0.02 0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 12 1 0.01 -0.28 -0.64 0.01 -0.22 -0.50 -0.01 0.18 0.40 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.01 22 1 0.00 0.00 0.00 0.06 0.00 -0.34 0.07 0.00 -0.40 23 1 0.00 0.00 0.00 -0.51 0.00 0.14 -0.64 0.00 0.18 58 59 60 A A A Frequencies -- 2717.1752 2718.6168 2745.7527 Red. masses -- 1.0676 1.0683 1.0519 Frc consts -- 4.6439 4.6519 4.6723 IR Inten -- 95.0584 2.9590 28.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.02 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.02 0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 6 1 -0.02 0.71 -0.01 0.02 -0.68 0.01 0.00 -0.05 0.00 7 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 8 1 0.02 0.69 0.01 0.02 0.70 0.01 0.00 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.00 0.02 0.05 0.00 0.04 0.09 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.03 14 1 -0.03 -0.01 0.02 -0.04 -0.02 0.03 -0.41 -0.18 0.28 15 1 0.03 -0.01 0.01 0.04 -0.02 0.02 0.41 -0.17 0.21 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.03 17 1 0.03 -0.01 -0.02 -0.04 0.02 0.03 0.39 -0.17 -0.27 18 1 -0.03 -0.01 -0.01 0.04 0.02 0.02 -0.39 -0.16 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.1386 2764.8380 2777.4934 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6435 4.8266 4.9292 IR Inten -- 41.9177 96.0667 89.2600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 0.02 -0.04 -0.04 -0.02 2 1 -0.03 -0.02 -0.01 -0.51 -0.42 -0.25 0.50 0.42 0.25 3 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 4 1 -0.03 0.02 -0.01 0.50 -0.42 0.25 0.50 -0.42 0.25 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.39 0.17 -0.27 0.00 0.00 0.00 0.02 0.01 -0.01 15 1 -0.38 0.15 -0.19 0.00 0.00 0.00 -0.02 0.01 -0.01 16 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.29 0.00 0.00 0.00 0.02 -0.01 -0.01 18 1 -0.40 -0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 904.680701523.208451667.74557 X 0.99996 0.00000 0.00871 Y 0.00000 1.00000 0.00000 Z -0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99489 1.18483 1.08214 Zero-point vibrational energy 484661.6 (Joules/Mol) 115.83690 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.41 224.11 325.72 331.99 478.60 (Kelvin) 502.77 534.92 657.73 768.97 820.82 895.26 994.42 1077.43 1141.88 1189.71 1287.73 1305.30 1329.79 1374.76 1388.83 1394.38 1427.29 1431.29 1490.17 1509.27 1519.91 1547.00 1561.45 1568.22 1572.91 1606.81 1626.15 1634.79 1647.90 1671.49 1718.99 1741.70 1745.33 1752.85 1770.81 1785.92 1816.78 1821.09 1847.17 1852.79 1856.57 1863.80 1868.31 1870.67 1910.17 2504.25 3820.92 3835.30 3866.89 3874.96 3884.04 3887.52 3909.40 3911.48 3950.52 3951.08 3977.98 3996.19 Zero-point correction= 0.184598 (Hartree/Particle) Thermal correction to Energy= 0.192917 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151644 Sum of electronic and zero-point Energies= 0.070926 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.854 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.078 18.665 Vibration 1 0.605 1.946 3.381 Vibration 2 0.620 1.896 2.601 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177395D-69 -69.751058 -160.607746 Total V=0 0.143839D+16 15.157877 34.902302 Vib (Bot) 0.443429D-83 -83.353176 -191.927780 Vib (Bot) 1 0.197473D+01 0.295507 0.680431 Vib (Bot) 2 0.129955D+01 0.113793 0.262017 Vib (Bot) 3 0.871372D+00 -0.059796 -0.137686 Vib (Bot) 4 0.853294D+00 -0.068901 -0.158651 Vib (Bot) 5 0.560781D+00 -0.251206 -0.578424 Vib (Bot) 6 0.528176D+00 -0.277221 -0.638326 Vib (Bot) 7 0.489084D+00 -0.310616 -0.715220 Vib (Bot) 8 0.372939D+00 -0.428362 -0.986340 Vib (Bot) 9 0.297988D+00 -0.525802 -1.210703 Vib (Bot) 10 0.269642D+00 -0.569213 -1.310661 Vib (V=0) 0.359550D+02 1.555759 3.582268 Vib (V=0) 1 0.253705D+01 0.404328 0.931000 Vib (V=0) 2 0.189242D+01 0.277017 0.637855 Vib (V=0) 3 0.150463D+01 0.177431 0.408550 Vib (V=0) 4 0.148899D+01 0.172893 0.398101 Vib (V=0) 5 0.125132D+01 0.097367 0.224196 Vib (V=0) 6 0.122730D+01 0.088952 0.204819 Vib (V=0) 7 0.119943D+01 0.078975 0.181847 Vib (V=0) 8 0.112377D+01 0.050676 0.116685 Vib (V=0) 9 0.108206D+01 0.034252 0.078869 Vib (V=0) 10 0.106807D+01 0.028601 0.065856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542674D+06 5.734539 13.204263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010491 0.000023999 0.000013916 2 1 0.000006330 -0.000005056 -0.000006429 3 6 -0.000009558 -0.000026026 0.000020228 4 1 0.000002295 -0.000004737 -0.000007959 5 6 0.000001687 -0.000004210 0.000012913 6 1 -0.000008827 0.000002377 -0.000001603 7 6 0.000029900 0.000000171 -0.000001886 8 1 -0.000011699 0.000005135 -0.000001437 9 6 -0.000025013 -0.000036037 -0.000017361 10 1 0.000011349 0.000013244 -0.000000890 11 6 0.000019258 0.000007218 0.000007384 12 1 -0.000008943 -0.000010332 -0.000002317 13 6 0.000021245 0.000006081 -0.000013695 14 1 -0.000006725 0.000020748 0.000008853 15 1 0.000000542 0.000016114 -0.000007257 16 6 0.000014331 -0.000027608 -0.000013987 17 1 -0.000021457 0.000004893 0.000014903 18 1 -0.000019126 -0.000013135 -0.000006831 19 8 -0.000109271 -0.000044877 0.000002161 20 8 0.000033798 0.000125770 -0.000002863 21 6 0.000067138 -0.000045799 0.000043297 22 1 -0.000019482 0.000012563 -0.000036514 23 1 0.000021736 -0.000020494 -0.000002627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125770 RMS 0.000027706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089022 RMS 0.000014345 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 --- 0.00304 0.00343 0.00345 0.01023 0.01399 Eigenvalues --- 0.01801 0.02106 0.02271 0.02287 0.03035 Eigenvalues --- 0.03079 0.03177 0.03335 0.03682 0.03890 Eigenvalues --- 0.04048 0.04117 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06943 Eigenvalues --- 0.07118 0.07349 0.07768 0.07933 0.08606 Eigenvalues --- 0.09083 0.09305 0.09597 0.09654 0.10126 Eigenvalues --- 0.14224 0.16040 0.18332 0.22463 0.23196 Eigenvalues --- 0.23600 0.24378 0.25006 0.25117 0.25240 Eigenvalues --- 0.25360 0.25400 0.25568 0.25906 0.26703 Eigenvalues --- 0.27436 0.28127 0.29574 0.29838 0.30208 Eigenvalues --- 0.30683 0.31716 0.33277 0.33299 0.34925 Eigenvalues --- 0.41822 0.46293 0.64349 Angle between quadratic step and forces= 62.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013982 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R2 2.53614 -0.00003 0.00000 -0.00005 -0.00005 2.53609 R3 2.86812 -0.00001 0.00000 0.00001 0.00001 2.86813 R4 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R5 2.86814 -0.00001 0.00000 -0.00001 -0.00001 2.86813 R6 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09218 R7 2.93611 0.00001 0.00000 0.00008 0.00008 2.93619 R8 2.93045 -0.00001 0.00000 -0.00004 -0.00004 2.93041 R9 2.09217 0.00000 0.00000 0.00002 0.00002 2.09218 R10 2.93619 -0.00001 0.00000 0.00000 0.00000 2.93619 R11 2.93047 -0.00001 0.00000 -0.00005 -0.00005 2.93041 R12 2.09153 0.00001 0.00000 0.00001 0.00001 2.09154 R13 2.94333 0.00002 0.00000 -0.00006 -0.00006 2.94328 R14 2.72836 0.00001 0.00000 0.00005 0.00005 2.72841 R15 2.09149 0.00001 0.00000 0.00005 0.00005 2.09154 R16 2.72849 -0.00002 0.00000 -0.00008 -0.00008 2.72841 R17 2.08544 0.00001 0.00000 0.00007 0.00007 2.08550 R18 2.08781 -0.00001 0.00000 -0.00006 -0.00006 2.08775 R19 2.91810 -0.00005 0.00000 -0.00007 -0.00007 2.91803 R20 2.08542 0.00002 0.00000 0.00008 0.00008 2.08550 R21 2.08782 -0.00002 0.00000 -0.00007 -0.00007 2.08775 R22 2.71828 0.00008 0.00000 0.00025 0.00025 2.71853 R23 2.71825 0.00009 0.00000 0.00028 0.00028 2.71853 R24 2.07715 -0.00004 0.00000 -0.00017 -0.00017 2.07698 R25 2.07757 0.00002 0.00000 0.00002 0.00002 2.07759 A1 2.20314 0.00000 0.00000 0.00008 0.00008 2.20322 A2 2.08007 -0.00001 0.00000 -0.00004 -0.00004 2.08004 A3 1.99985 0.00000 0.00000 -0.00004 -0.00004 1.99982 A4 2.20321 0.00000 0.00000 0.00001 0.00001 2.20322 A5 1.99980 0.00000 0.00000 0.00001 0.00001 1.99982 A6 2.08006 0.00000 0.00000 -0.00002 -0.00002 2.08004 A7 1.97482 0.00000 0.00000 -0.00009 -0.00009 1.97472 A8 1.84537 0.00001 0.00000 0.00004 0.00004 1.84541 A9 1.87387 -0.00001 0.00000 0.00001 0.00001 1.87389 A10 1.92791 0.00000 0.00000 0.00001 0.00001 1.92791 A11 1.93121 0.00001 0.00000 0.00006 0.00006 1.93128 A12 1.90745 0.00000 0.00000 -0.00003 -0.00003 1.90742 A13 1.97486 -0.00001 0.00000 -0.00013 -0.00013 1.97472 A14 1.84541 0.00001 0.00000 0.00000 0.00000 1.84541 A15 1.87395 -0.00001 0.00000 -0.00006 -0.00006 1.87389 A16 1.92789 0.00000 0.00000 0.00002 0.00002 1.92791 A17 1.93121 0.00001 0.00000 0.00007 0.00007 1.93128 A18 1.90731 0.00000 0.00000 0.00010 0.00010 1.90742 A19 1.95105 0.00000 0.00000 -0.00006 -0.00006 1.95099 A20 1.91456 -0.00001 0.00000 -0.00004 -0.00004 1.91452 A21 1.95102 -0.00002 0.00000 -0.00017 -0.00017 1.95086 A22 1.99154 0.00001 0.00000 0.00020 0.00020 1.99173 A23 1.81457 -0.00001 0.00000 -0.00005 -0.00005 1.81452 A24 1.83627 0.00003 0.00000 0.00012 0.00012 1.83639 A25 1.91452 -0.00001 0.00000 0.00001 0.00001 1.91452 A26 1.95109 0.00000 0.00000 -0.00010 -0.00010 1.95099 A27 1.95091 -0.00002 0.00000 -0.00005 -0.00005 1.95086 A28 1.99164 0.00000 0.00000 0.00009 0.00009 1.99173 A29 1.83631 0.00002 0.00000 0.00008 0.00008 1.83639 A30 1.81455 0.00000 0.00000 -0.00003 -0.00003 1.81452 A31 1.91163 0.00000 0.00000 -0.00003 -0.00003 1.91160 A32 1.90689 0.00000 0.00000 0.00005 0.00005 1.90694 A33 1.91980 0.00001 0.00000 0.00001 0.00001 1.91981 A34 1.85883 0.00001 0.00000 0.00019 0.00019 1.85901 A35 1.92943 -0.00001 0.00000 -0.00018 -0.00018 1.92925 A36 1.93621 0.00000 0.00000 -0.00003 -0.00003 1.93618 A37 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A38 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A39 1.90689 0.00000 0.00000 0.00005 0.00005 1.90694 A40 1.92939 -0.00001 0.00000 -0.00014 -0.00014 1.92925 A41 1.93626 -0.00001 0.00000 -0.00009 -0.00009 1.93618 A42 1.85879 0.00001 0.00000 0.00022 0.00022 1.85901 A43 1.91074 -0.00002 0.00000 -0.00009 -0.00009 1.91066 A44 1.91080 -0.00003 0.00000 -0.00015 -0.00015 1.91066 A45 1.87055 0.00001 0.00000 0.00003 0.00003 1.87058 A46 1.91208 -0.00001 0.00000 -0.00013 -0.00013 1.91196 A47 1.87348 0.00001 0.00000 0.00005 0.00005 1.87353 A48 1.91216 -0.00001 0.00000 -0.00020 -0.00020 1.91196 A49 1.87336 0.00002 0.00000 0.00017 0.00017 1.87353 A50 2.01650 0.00000 0.00000 0.00008 0.00008 2.01658 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 3.12496 0.00000 0.00000 0.00022 0.00022 3.12518 D3 -3.12494 0.00000 0.00000 -0.00024 -0.00024 -3.12518 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.01359 0.00000 0.00000 -0.00018 -0.00018 0.01341 D6 2.12590 -0.00001 0.00000 -0.00023 -0.00023 2.12567 D7 -2.12244 0.00000 0.00000 -0.00014 -0.00014 -2.12258 D8 3.13983 0.00000 0.00000 0.00001 0.00001 3.13984 D9 -1.03105 0.00000 0.00000 -0.00004 -0.00004 -1.03109 D10 1.00379 0.00000 0.00000 0.00005 0.00005 1.00385 D11 -3.13980 0.00000 0.00000 -0.00004 -0.00004 -3.13984 D12 1.03110 0.00000 0.00000 -0.00002 -0.00002 1.03109 D13 -1.00384 0.00000 0.00000 0.00000 0.00000 -1.00385 D14 -0.01361 0.00000 0.00000 0.00020 0.00020 -0.01341 D15 -2.12589 0.00000 0.00000 0.00022 0.00022 -2.12567 D16 2.12235 0.00000 0.00000 0.00023 0.00023 2.12258 D17 1.25057 0.00001 0.00000 0.00025 0.00025 1.25082 D18 -0.97664 0.00000 0.00000 0.00007 0.00007 -0.97657 D19 -3.00657 -0.00001 0.00000 0.00004 0.00004 -3.00653 D20 -0.89188 0.00001 0.00000 0.00033 0.00033 -0.89154 D21 -3.11909 0.00001 0.00000 0.00015 0.00015 -3.11893 D22 1.13416 -0.00001 0.00000 0.00012 0.00012 1.13429 D23 -3.02054 0.00000 0.00000 0.00027 0.00027 -3.02026 D24 1.03544 0.00000 0.00000 0.00009 0.00009 1.03553 D25 -0.99450 -0.00002 0.00000 0.00006 0.00006 -0.99443 D26 0.95511 0.00000 0.00000 -0.00012 -0.00012 0.95500 D27 -1.16880 0.00001 0.00000 0.00008 0.00008 -1.16872 D28 3.08450 0.00000 0.00000 -0.00020 -0.00020 3.08430 D29 3.11792 -0.00001 0.00000 -0.00018 -0.00018 3.11773 D30 0.99400 0.00000 0.00000 0.00002 0.00002 0.99401 D31 -1.03588 -0.00001 0.00000 -0.00027 -0.00027 -1.03615 D32 -1.03860 -0.00001 0.00000 -0.00016 -0.00016 -1.03876 D33 3.12067 0.00000 0.00000 0.00004 0.00004 3.12071 D34 1.09078 -0.00001 0.00000 -0.00024 -0.00024 1.09055 D35 0.97648 0.00000 0.00000 0.00009 0.00009 0.97657 D36 -1.25085 0.00000 0.00000 0.00003 0.00003 -1.25082 D37 3.00637 0.00001 0.00000 0.00016 0.00016 3.00653 D38 3.11899 -0.00001 0.00000 -0.00006 -0.00006 3.11893 D39 0.89165 -0.00001 0.00000 -0.00011 -0.00011 0.89154 D40 -1.13431 0.00001 0.00000 0.00002 0.00002 -1.13429 D41 -1.03564 0.00000 0.00000 0.00011 0.00011 -1.03553 D42 3.02021 0.00000 0.00000 0.00005 0.00005 3.02026 D43 0.99425 0.00001 0.00000 0.00018 0.00018 0.99443 D44 1.16914 -0.00001 0.00000 -0.00042 -0.00042 1.16872 D45 -3.08412 0.00000 0.00000 -0.00018 -0.00018 -3.08430 D46 -0.95481 0.00000 0.00000 -0.00018 -0.00018 -0.95500 D47 -0.99376 0.00000 0.00000 -0.00026 -0.00026 -0.99401 D48 1.03617 0.00001 0.00000 -0.00002 -0.00002 1.03615 D49 -3.11771 0.00001 0.00000 -0.00002 -0.00002 -3.11773 D50 -3.12031 0.00000 0.00000 -0.00040 -0.00040 -3.12071 D51 -1.09039 0.00001 0.00000 -0.00016 -0.00016 -1.09055 D52 1.03892 0.00001 0.00000 -0.00016 -0.00016 1.03876 D53 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D54 2.20461 0.00000 0.00000 -0.00015 -0.00015 2.20446 D55 -2.10092 0.00001 0.00000 -0.00008 -0.00008 -2.10100 D56 -2.20433 0.00000 0.00000 -0.00013 -0.00013 -2.20446 D57 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D58 1.97784 0.00001 0.00000 -0.00012 -0.00012 1.97773 D59 2.10124 -0.00001 0.00000 -0.00024 -0.00024 2.10100 D60 -1.97743 -0.00001 0.00000 -0.00029 -0.00029 -1.97773 D61 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D62 1.88044 0.00000 0.00000 0.00013 0.00013 1.88057 D63 -2.29527 -0.00001 0.00000 -0.00006 -0.00006 -2.29532 D64 -0.19649 0.00001 0.00000 0.00019 0.00019 -0.19630 D65 -1.88073 0.00000 0.00000 0.00016 0.00016 -1.88057 D66 0.19611 -0.00001 0.00000 0.00019 0.00019 0.19630 D67 2.29500 0.00001 0.00000 0.00032 0.00032 2.29532 D68 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D69 2.11310 0.00000 0.00000 0.00007 0.00007 2.11317 D70 -2.11204 0.00000 0.00000 0.00020 0.00020 -2.11184 D71 -2.11350 0.00000 0.00000 0.00034 0.00034 -2.11317 D72 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D73 2.05783 0.00000 0.00000 0.00034 0.00034 2.05817 D74 2.11160 0.00000 0.00000 0.00024 0.00024 2.11184 D75 -2.05829 0.00000 0.00000 0.00011 0.00011 -2.05817 D76 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D77 -0.32255 0.00001 0.00000 -0.00008 -0.00008 -0.32263 D78 1.75075 -0.00001 0.00000 -0.00037 -0.00037 1.75037 D79 -2.33036 -0.00002 0.00000 -0.00032 -0.00032 -2.33068 D80 0.32272 -0.00002 0.00000 -0.00009 -0.00009 0.32263 D81 -1.75053 0.00001 0.00000 0.00015 0.00015 -1.75037 D82 2.33062 0.00001 0.00000 0.00007 0.00007 2.33068 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-7.739810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3421 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5177 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0782 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5178 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5537 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5507 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1071 -DE/DX = 0.0 ! ! R10 R(7,11) 1.5538 -DE/DX = 0.0 ! ! R11 R(7,13) 1.5507 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5575 -DE/DX = 0.0 ! ! R14 R(9,20) 1.4438 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1068 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4439 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1036 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1048 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1036 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1048 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4385 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4384 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0992 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.2307 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1794 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.5832 -DE/DX = 0.0 ! ! A4 A(1,3,4) 126.2346 -DE/DX = 0.0 ! ! A5 A(1,3,5) 114.5802 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.1785 -DE/DX = 0.0 ! ! A7 A(3,5,6) 113.1487 -DE/DX = 0.0 ! ! A8 A(3,5,9) 105.7322 -DE/DX = 0.0 ! ! A9 A(3,5,16) 107.3649 -DE/DX = 0.0 ! ! A10 A(6,5,9) 110.4608 -DE/DX = 0.0 ! ! A11 A(6,5,16) 110.6503 -DE/DX = 0.0 ! ! A12 A(9,5,16) 109.2889 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.151 -DE/DX = 0.0 ! ! A14 A(1,7,11) 105.7342 -DE/DX = 0.0 ! ! A15 A(1,7,13) 107.3693 -DE/DX = 0.0 ! ! A16 A(8,7,11) 110.4599 -DE/DX = 0.0 ! ! A17 A(8,7,13) 110.6501 -DE/DX = 0.0 ! ! A18 A(11,7,13) 109.2811 -DE/DX = 0.0 ! ! A19 A(5,9,10) 111.787 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.6963 -DE/DX = 0.0 ! ! A21 A(5,9,20) 111.7854 -DE/DX = 0.0 ! ! A22 A(10,9,11) 114.1068 -DE/DX = 0.0 ! ! A23 A(10,9,20) 103.9673 -DE/DX = 0.0 ! ! A24 A(11,9,20) 105.2104 -DE/DX = 0.0 ! ! A25 A(7,11,9) 109.6938 -DE/DX = 0.0 ! ! A26 A(7,11,12) 111.7891 -DE/DX = 0.0 ! ! A27 A(7,11,19) 111.7787 -DE/DX = 0.0 ! ! A28 A(9,11,12) 114.1126 -DE/DX = 0.0 ! ! A29 A(9,11,19) 105.2127 -DE/DX = 0.0 ! ! A30 A(12,11,19) 103.966 -DE/DX = 0.0 ! ! A31 A(7,13,14) 109.5282 -DE/DX = 0.0 ! ! A32 A(7,13,15) 109.2565 -DE/DX = 0.0 ! ! A33 A(7,13,16) 109.9965 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5029 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5482 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9368 -DE/DX = 0.0 ! ! A37 A(5,16,13) 109.9976 -DE/DX = 0.0 ! ! A38 A(5,16,17) 109.5279 -DE/DX = 0.0 ! ! A39 A(5,16,18) 109.2566 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.5461 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9398 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.501 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.4775 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.481 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1749 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5542 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3423 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5585 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3354 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5368 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0021 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.047 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.0456 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.7789 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 121.8051 -DE/DX = 0.0 ! ! D7 D(2,1,7,13) -121.607 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 179.899 -DE/DX = 0.0 ! ! D9 D(3,1,7,11) -59.0747 -DE/DX = 0.0 ! ! D10 D(3,1,7,13) 57.5132 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -179.8975 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 59.0779 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) -57.516 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.7798 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -121.8044 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) 121.6017 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) 71.6525 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) -55.9572 -DE/DX = 0.0 ! ! D19 D(3,5,9,20) -172.264 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -51.1007 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -178.7104 -DE/DX = 0.0 ! ! D22 D(6,5,9,20) 64.9828 -DE/DX = 0.0 ! ! D23 D(16,5,9,10) -173.0639 -DE/DX = 0.0 ! ! D24 D(16,5,9,11) 59.3264 -DE/DX = 0.0 ! ! D25 D(16,5,9,20) -56.9804 -DE/DX = 0.0 ! ! D26 D(3,5,16,13) 54.724 -DE/DX = 0.0 ! ! D27 D(3,5,16,17) -66.9674 -DE/DX = 0.0 ! ! D28 D(3,5,16,18) 176.7289 -DE/DX = 0.0 ! ! D29 D(6,5,16,13) 178.6434 -DE/DX = 0.0 ! ! D30 D(6,5,16,17) 56.9519 -DE/DX = 0.0 ! ! D31 D(6,5,16,18) -59.3518 -DE/DX = 0.0 ! ! D32 D(9,5,16,13) -59.5075 -DE/DX = 0.0 ! ! D33 D(9,5,16,17) 178.801 -DE/DX = 0.0 ! ! D34 D(9,5,16,18) 62.4973 -DE/DX = 0.0 ! ! D35 D(1,7,11,9) 55.9483 -DE/DX = 0.0 ! ! D36 D(1,7,11,12) -71.6687 -DE/DX = 0.0 ! ! D37 D(1,7,11,19) 172.2523 -DE/DX = 0.0 ! ! D38 D(8,7,11,9) 178.705 -DE/DX = 0.0 ! ! D39 D(8,7,11,12) 51.088 -DE/DX = 0.0 ! ! D40 D(8,7,11,19) -64.9909 -DE/DX = 0.0 ! ! D41 D(13,7,11,9) -59.3378 -DE/DX = 0.0 ! ! D42 D(13,7,11,12) 173.0453 -DE/DX = 0.0 ! ! D43 D(13,7,11,19) 56.9663 -DE/DX = 0.0 ! ! D44 D(1,7,13,14) 66.9869 -DE/DX = 0.0 ! ! D45 D(1,7,13,15) -176.707 -DE/DX = 0.0 ! ! D46 D(1,7,13,16) -54.7067 -DE/DX = 0.0 ! ! D47 D(8,7,13,14) -56.9381 -DE/DX = 0.0 ! ! D48 D(8,7,13,15) 59.368 -DE/DX = 0.0 ! ! D49 D(8,7,13,16) -178.6317 -DE/DX = 0.0 ! ! D50 D(11,7,13,14) -178.7808 -DE/DX = 0.0 ! ! D51 D(11,7,13,15) -62.4747 -DE/DX = 0.0 ! ! D52 D(11,7,13,16) 59.5257 -DE/DX = 0.0 ! ! D53 D(5,9,11,7) 0.0052 -DE/DX = 0.0 ! ! D54 D(5,9,11,12) 126.3146 -DE/DX = 0.0 ! ! D55 D(5,9,11,19) -120.3737 -DE/DX = 0.0 ! ! D56 D(10,9,11,7) -126.299 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0104 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) 113.3221 -DE/DX = 0.0 ! ! D59 D(20,9,11,7) 120.392 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) -113.2986 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.0131 -DE/DX = 0.0 ! ! D62 D(5,9,20,21) 107.7411 -DE/DX = 0.0 ! ! D63 D(10,9,20,21) -131.5091 -DE/DX = 0.0 ! ! D64 D(11,9,20,21) -11.2582 -DE/DX = 0.0 ! ! D65 D(7,11,19,21) -107.7581 -DE/DX = 0.0 ! ! D66 D(9,11,19,21) 11.2362 -DE/DX = 0.0 ! ! D67 D(12,11,19,21) 131.494 -DE/DX = 0.0 ! ! D68 D(7,13,16,5) -0.0111 -DE/DX = 0.0 ! ! D69 D(7,13,16,17) 121.0717 -DE/DX = 0.0 ! ! D70 D(7,13,16,18) -121.011 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -121.0949 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0121 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9052 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.9859 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9313 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.014 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -18.4806 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) 100.3105 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) -133.5199 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 18.4905 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -100.2978 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 133.5344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C9H12O2|ZH3615|15-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-6.0035218763,-1.111737857,-0.019243693|H,-7. 0800131603,-1.172107281,-0.0180475353|C,-5.2720892133,0.0105500719,-0. 1006273147|H,-5.6539050434,1.0159830588,-0.1766871388|C,-3.7710281031, -0.2095770041,-0.0565998664|H,-3.1910361131,0.7311089426,-0.1235504205 |C,-5.1906942409,-2.3877941565,0.101338157|H,-5.8171205711,-3.29817850 07,0.1685910564|C,-3.4454825536,-1.1352708282,-1.2612427499|H,-3.54124 21332,-0.6022926992,-2.2265152663|C,-4.2942978042,-2.4377815013,-1.166 7924346|H,-4.8826613491,-2.6610612946,-2.0772410481|C,-4.2927985393,-2 .2477316102,1.3578994352|H,-4.9242723766,-2.2338670917,2.2628336063|H, 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:28:52 2017.